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CBD/CBD_CIPSI/D2h/AVTZ/triplet/CBD_D2h.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 08/02/2021 10:35:42
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.1.32:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001670 s ] [ CPU TIME: 0.159659 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003120 s ] [ CPU TIME: 0.222550 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: 0.014095 s ] [ CPU TIME: 0.702415 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015478 s ] [ CPU TIME: 0.762502 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034512 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036881 s ] [ CPU TIME: 1.692835 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034569 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042023 s ] [ CPU TIME: 1.949304 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048668 s ] [ CPU TIME: 2.214599 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054388 s ] [ CPU TIME: 2.439367 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057880 s ] [ CPU TIME: 2.618220 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058655 s ] [ CPU TIME: 2.659826 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036465 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203281 s ] [ CPU TIME: 9.315433 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205994 s ] [ CPU TIME: 9.466104 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209207 s ] [ CPU TIME: 9.645600 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036652 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211643 s ] [ CPU TIME: 9.783273 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 8007.38446800000 s
wall time : 127.854841947556 s ( x 62.6287150805327 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.643753 GB ] [ VIRT MEM : 13.277710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.072307 s ] [ CPU TIME: 8012.659137 s ] <<<<< ..
Buffers : 527.9827 MB / core
21.25000 % in 84.2419929504395 s 7451.47558593750 MB
45.31250 % in 155.543114900589 s 7584.90454101562 MB
70.31250 % in 211.809258937836 s 7526.09434509277 MB
92.50000 % in 259.218871831894 s 7506.85142898560 MB
Molecular integrals provided:
Size of MO map 7486.89609909058 MB
Number of MO integrals: 390675566
cpu time : 18327.8371030000 s
wall time : 276.238981962204 s ( x 66.3477579189301 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 15.508831 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.155527 s ] [ CPU TIME: 26338.049997 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 15.508831 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.157057 s ] [ CPU TIME: 26338.152718 s ] <<<<< ..
* Number of determinants 5241
* Dimension of the psi arrays 100000
Read psi_coef 5241 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.508873 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.182265 s ] [ CPU TIME: 26339.225649 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.508873 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.182907 s ] [ CPU TIME: 26339.269672 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 15.516365 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.283942 s ] [ CPU TIME: 26342.962739 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.516441 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.305141 s ] [ CPU TIME: 26344.374577 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 15.516441 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.305772 s ] [ CPU TIME: 26344.418448 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.516689 GB ] [ VIRT MEM : 22.161880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.307749 s ] [ CPU TIME: 26344.554138 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.312445 s ] [ CPU TIME: 26344.854172 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.313035 s ] [ CPU TIME: 26344.894815 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.314391 s ] [ CPU TIME: 26344.986229 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.315028 s ] [ CPU TIME: 26345.030788 s ] <<<<< ..
* Number of unique alpha determinants 2621
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 15.544910 GB ] [ VIRT MEM : 22.215557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.324815 s ] [ CPU TIME: 26345.682314 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 15.544910 GB ] [ VIRT MEM : 22.215557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.326355 s ] [ CPU TIME: 26345.787400 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 15.547054 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.356732 s ] [ CPU TIME: 26347.848539 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 15.547054 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.357403 s ] [ CPU TIME: 26347.893791 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 15.547638 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.371768 s ] [ CPU TIME: 26348.868434 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 15.547638 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.374156 s ] [ CPU TIME: 26349.030095 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.620256 s ] [ CPU TIME: 28548.584699 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.620888 s ] [ CPU TIME: 28548.630619 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.621763 s ] [ CPU TIME: 28548.692708 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.622589 s ] [ CPU TIME: 28548.751753 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.622864 s ] [ CPU TIME: 28548.771818 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.623569 s ] [ CPU TIME: 28548.821736 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.741329 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.634276 s ] [ CPU TIME: 28549.588282 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.741329 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.634919 s ] [ CPU TIME: 28549.634380 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.636695 s ] [ CPU TIME: 28549.754221 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.637588 s ] [ CPU TIME: 28549.817809 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.638718 s ] [ CPU TIME: 28549.897873 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.639525 s ] [ CPU TIME: 28549.955720 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.640510 s ] [ CPU TIME: 28550.025817 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.641128 s ] [ CPU TIME: 28550.070436 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.741966 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.641430 s ] [ CPU TIME: 28550.091399 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 -153.6969169887 0.000000 0.273E-21 -153.6797741943 2.000000 0.408E-11
2 -153.6969169887 0.000000 0.564E-23 -153.6797741943 2.000000 0.367E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.748566 GB ] [ VIRT MEM : 24.488483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.474516 s ] [ CPU TIME: 28609.923544 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.748566 GB ] [ VIRT MEM : 24.488483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.475831 s ] [ CPU TIME: 28610.017480 s ] <<<<< ..
* Energy of state 1 -153.6969169887086
* S^2 of state 1 0.7181718192260523E-27
* Energy of state 2 -153.6797741943432
* S^2 of state 2 2.000000004615287
* Saved determinants 5241
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.762066 s ] [ CPU TIME: 28621.923710 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.804377
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.762979 s ] [ CPU TIME: 28621.988559 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.766191 s ] [ CPU TIME: 28622.215819 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.766740 s ] [ CPU TIME: 28622.254450 s ] <<<<< ..
* Number of generators 768
.. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.767016 s ] [ CPU TIME: 28622.274249 s ] <<<<< ..
* Number of selectors 768
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6969169887086
* PT2 Energy denominator -153.6797741943432
.. >>>>> [ RES MEM : 17.759357 GB ] [ VIRT MEM : 24.506371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.784066 s ] [ CPU TIME: 28623.479201 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 17.759357 GB ] [ VIRT MEM : 24.506371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.784338 s ] [ CPU TIME: 28623.498921 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
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 17.764309 GB ] [ VIRT MEM : 24.518917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 436.829491 s ] [ CPU TIME: 28626.007862 s ] <<<<< ..
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.767517 GB ] [ VIRT MEM : 24.521168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444.746201 s ] [ CPU TIME: 29185.672964 s ] <<<<< ..
* Number of generators 770
.. >>>>> [ RES MEM : 17.767517 GB ] [ VIRT MEM : 24.521168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444.746506 s ] [ CPU TIME: 29185.694982 s ] <<<<< ..
* Number of selectors 770
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 770
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079396542161703
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1956475839 0.199 2.0966499988 0.1848223263 76.5189
312 -154.3252489711 0.450E-02 2.3772388518 0.2382157729 78.0364
315 -154.3257110112 0.446E-02 2.3780001416 0.2385260616 79.9369
322 -154.3262905127 0.440E-02 2.3788159773 0.2389315397 82.5290
340 -154.3255212022 0.428E-02 2.3773872002 0.2384437010 83.8479
360 -154.3245072176 0.417E-02 2.3748995801 0.2378637161 84.9829
368 -154.3250785473 0.410E-02 2.3775889060 0.2380698219 86.2719
379 -154.3250214943 0.403E-02 2.3781243713 0.2379196553 87.3101
380 -154.3247556415 0.403E-02 2.3775652397 0.2377553138 88.9669
389 -154.3250462852 0.397E-02 2.3777990990 0.2379681410 90.0535
390 -154.3251109311 0.396E-02 2.3779128176 0.2380003312 92.0701
404 -154.3253064280 0.386E-02 2.3787510687 0.2380370171 93.8815
442 -154.3264308058 0.365E-02 2.3809032575 0.2387466993 96.0659
453 -154.3262058349 0.360E-02 2.3801038685 0.2386384536 97.4619
457 -154.3260228573 0.360E-02 2.3799430363 0.2385167501 98.6559
471 -154.3261204406 0.353E-02 2.3801456369 0.2385491174 100.3321
481 -154.3261073078 0.349E-02 2.3798250777 0.2385676523 101.3951
497 -154.3256093549 0.342E-02 2.3788638249 0.2382029137 102.6792
516 -154.3259924870 0.333E-02 2.3795334791 0.2384093221 104.0021
524 -154.3257977839 0.331E-02 2.3792614904 0.2382870665 105.1092
526 -154.3259578187 0.330E-02 2.3795244431 0.2383914033 106.1229
538 -154.3253554100 0.328E-02 2.3788259615 0.2379586185 107.3129
543 -154.3257145793 0.325E-02 2.3794183957 0.2381863162 108.8799
570 -154.3266007100 0.315E-02 2.3804306814 0.2388336054 109.9449
585 -154.3257777022 0.314E-02 2.3790736643 0.2383351337 111.1049
595 -154.3259341474 0.311E-02 2.3791878387 0.2384348782 112.3299
603 -154.3260554720 0.308E-02 2.3792308916 0.2385359316 114.0597
607 -154.3260069549 0.307E-02 2.3790911534 0.2384912745 115.3419
651 -154.3252144638 0.295E-02 2.3771781766 0.2379705789 116.6699
663 -154.3254611815 0.292E-02 2.3773749874 0.2381737268 118.0969
673 -154.3258441954 0.289E-02 2.3779603557 0.2384210152 119.3729
687 -154.3251353739 0.288E-02 2.3764859934 0.2380216671 120.5998
709 -154.3248708461 0.283E-02 2.3761609721 0.2377996165 121.8113
733 -154.3249954793 0.278E-02 2.3763374182 0.2378844821 123.0109
739 -154.3253914282 0.276E-02 2.3769937392 0.2381516940 124.0255
759 -154.3249625261 0.274E-02 2.3766241207 0.2378547896 125.2104
769 -154.3232320094 0.00 2.3728960613 0.2367858805 125.7340
========== ================= =========== =============== =============== =================
n_d = 7411
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.804377
.. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.556042 s ] [ CPU TIME: 38201.160025 s ] <<<<< ..
* Number of generators 768
.. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.556295 s ] [ CPU TIME: 38201.179961 s ] <<<<< ..
* Number of selectors 768
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.143910 0.8741943
# Total weight 1.143910 2.451571
* Correlation ratio 0.2083904356941045E-10
Summary at N_det = 5241
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.69691699 -153.67977419
# Excit. (au) 0.00000000 0.01714279
# Excit. (eV) 0.00000000 0.46647938
# PT2 -0.74018716 ************** -0.64345782 0.00000000
# rPT2 -0.55645824 ************** -0.52026614 0.00000000
#
# E+PT2 -154.43710415 ************** -154.32323201 0.00000000
# E+rPT2 -154.25337523 ************** -154.20004033 0.00000000
# Excit. (au) 0.00000000 ************** 0.11387214 **************
# Excit. (eV) 0.00000000 ************** 3.09862001 **************
# ============ ============================= =============================
N_det = 5241
N_states = 2
N_sop = 2621
* State 1
< S^2 > = 7.181718192260523E-028
E = -153.696916988709
Variance = 2.44761685272123
PT norm = 0.574609073216570
PT2 = -0.740187162180441
rPT2 = -0.556458237094191
E+PT2 = -154.437104150889 +/- 3.402823466385289E+038
E+rPT2 = -154.253375225803 +/- 2.558176153271222E+038
* State 2
< S^2 > = 2.00000000461529
E = -153.679774194343
Variance = 2.37289606125699
PT norm = 0.486606494558098
PT2 = -0.643457815057333
rPT2 = -0.520266139174555
E+PT2 = -154.323232009400 +/- 0.000000000000000E+000
E+rPT2 = -154.200040333518 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.714279436544075E-002 0.466479377018388
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.113872141488549 3.09862000844006
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.333489228507915E-002 1.45131690879073
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.560915 s ] [ CPU TIME: 38201.509351 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385716366158
Ven = -555.304414906277
Vee = 149.356457059191
Vecp = 0.000000000000000E+000
T = 153.412469221761
State 2
---------
Vnn = 98.8385716366158
Ven = -555.073482787257
Vee = 149.078012100621
Vecp = 0.000000000000000E+000
T = 153.477124855677
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.626443 s ] [ CPU TIME: 38206.077884 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.629403 s ] [ CPU TIME: 38206.275000 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.632023 s ] [ CPU TIME: 38206.451798 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.647806 s ] [ CPU TIME: 38207.527613 s ] <<<<< ..
* Number of unique alpha determinants 3987
* Number of unique beta determinants 3987
.. >>>>> [ RES MEM : 18.082615 GB ] [ VIRT MEM : 24.807579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.092803 s ] [ CPU TIME: 38239.424804 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 12657
* Number of threads for diagonalization 72
* Memory(Gb) 0.3510653972625732E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6969307293 0.000011 0.108E+00 -153.6797783706 1.999999 0.519E-01
2 -153.8064550738 0.000123 0.407E-02 -153.7522771775 2.000000 0.169E-01
3 -153.8112204099 0.000015 0.355E-03 -153.7572815198 1.999999 0.644E-03
4 -153.8116164950 0.000004 0.352E-04 -153.7578221729 2.000000 0.124E-04
5 -153.8116501516 0.000001 0.703E-05 -153.7578407124 2.000000 0.609E-06
6 -153.8116561388 0.000000 0.129E-05 -153.7578415111 2.000000 0.425E-07
7 -153.8116574433 0.000000 0.792E-07 -153.7578415597 2.000000 0.306E-08
8 -153.8116575378 0.000000 0.291E-08 -153.7578415633 2.000000 0.175E-09
9 -153.8116575413 0.000000 0.110E-09 -153.7578415635 2.000000 0.914E-11
10 -153.8116575414 -0.000000 0.348E-11 -153.7578415635 2.000000 0.376E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 18.095581 GB ] [ VIRT MEM : 24.823330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.351452 s ] [ CPU TIME: 38545.267103 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.091434 GB ] [ VIRT MEM : 24.817665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.352458 s ] [ CPU TIME: 38545.341278 s ] <<<<< ..
* Energy of state 1 -153.8116575414217
* S^2 of state 1 -0.7263817489314489E-10
* Energy of state 2 -153.7578415635068
* S^2 of state 2 1.999999993824266
* Saved determinants 12657
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.143910 0.8741943
# Total weight 1.143910 2.088842
.. >>>>> [ RES MEM : 18.085461 GB ] [ VIRT MEM : 24.812122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.944641 s ] [ CPU TIME: 38569.132358 s ] <<<<< ..
* Number of generators 8895
.. >>>>> [ RES MEM : 18.085461 GB ] [ VIRT MEM : 24.812122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.944952 s ] [ CPU TIME: 38569.155249 s ] <<<<< ..
* Number of selectors 8895
* Number of comb teeth 53
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8116575414217
* PT2 Energy denominator -153.7578415635068
.. >>>>> [ RES MEM : 18.093037 GB ] [ VIRT MEM : 24.819233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.968627 s ] [ CPU TIME: 38570.831164 s ] <<<<< ..
* Number of generators 2948
.. >>>>> [ RES MEM : 18.093037 GB ] [ VIRT MEM : 24.819233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.968917 s ] [ CPU TIME: 38570.852572 s ] <<<<< ..
* Number of selectors 2948
* Number of comb teeth 43
* pt2_n_tasks_max 1
* Number of tasks 2948
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3865299148857593
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3752015466 0.653E-03 2.2233837977 0.1860538275 741.0299
1254 -154.3755259991 0.00 2.2250045027 0.1861103538 741.0622
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.208393 GB ] [ VIRT MEM : 24.865219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1317.107469 s ] [ CPU TIME: 91713.228318 s ] <<<<< ..
* Number of generators 5953
.. >>>>> [ RES MEM : 18.208393 GB ] [ VIRT MEM : 24.865219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1317.107763 s ] [ CPU TIME: 91713.249955 s ] <<<<< ..
* Number of selectors 5953
* Number of comb teeth 46
* pt2_n_tasks_max 1
* Number of tasks 5953
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3866785552725196
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2967428610 0.461E-03 2.2129573667 0.1676551477 285.1897
73 -154.2970162039 0.347E-04 2.2135486818 0.1677426804 286.3170
74 -154.2970238099 0.351E-04 2.2135902970 0.1677441829 289.3857
77 -154.2970333146 0.343E-04 2.2136220410 0.1677469408 291.6039
78 -154.2970329167 0.338E-04 2.2136161997 0.1677469345 297.7356
========== ================= =========== =============== =============== =================
n_d = 17899
Using pt2-matching weight in selection
# PT2 weight 1.143910 0.8741943
# Total weight 1.143910 2.088842
.. >>>>> [ RES MEM : 18.407757 GB ] [ VIRT MEM : 25.060566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1614.961249 s ] [ CPU TIME: 113051.616152 s ] <<<<< ..
* Number of generators 8895
.. >>>>> [ RES MEM : 18.407757 GB ] [ VIRT MEM : 25.060566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1614.961576 s ] [ CPU TIME: 113051.639565 s ] <<<<< ..
* Number of selectors 8895
* Number of comb teeth 53
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.212572 0.8246934
# Total weight 1.212572 1.970563
* Correlation ratio 0.1944315297360982
Summary at N_det = 12657
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.81165754 -153.75784156
# Excit. (au) 0.00000000 0.05381598
# Excit. (eV) 0.00000000 1.46440792
# PT2 -0.56386846 0.00000000 -0.53919083 0.00003435
# rPT2 -0.47539291 0.00000000 -0.46173638 0.00002942
#
# E+PT2 -154.37552600 0.00000000 -154.29703239 0.00003435
# E+rPT2 -154.28705046 0.00000000 -154.21957794 0.00002942
# Excit. (au) 0.00000000 0.00000000 0.07849361 0.00003435
# Excit. (eV) 0.00000000 0.00000000 2.13592065 0.00093473
# ============ ============================= =============================
N_det = 12657
N_states = 2
N_sop = 3886
* State 1
< S^2 > = -7.263817489314489E-011
E = -153.811657541422
Variance = 2.22500450270309
PT norm = 0.431405092427345
PT2 = -0.563868457655156
rPT2 = -0.475392914210602
E+PT2 = -154.375525999077 +/- 0.000000000000000E+000
E+rPT2 = -154.287050455632 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.99999999382427
E = -153.757841563507
Variance = 2.21362618802524
PT norm = 0.409568119456664
PT2 = -0.539190829355517
rPT2 = -0.461736378304587
E+PT2 = -154.297032392862 +/- 3.435055973891123E-005
E+rPT2 = -154.219577941811 +/- 2.941612168281572E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.381597791495096E-002 1.46440792068360
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.849360621459012E-002 2.13592065251185
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.747251382097375E-002 1.83602133596865
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.449708609960
Vee = 149.211057843877
Vecp = 0.000000000000000E+000
T = 153.588421588046
State 2
---------
Vnn = 98.8385716366158
Ven = -555.013208934802
Vee = 148.867776091172
Vecp = 0.000000000000000E+000
T = 153.549019643507
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5565 -154.48453275
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5203 -154.37370850 0.11082425 3.01568262
=========== =================== =================== ===================
* Number of unique alpha determinants 7083
* Number of unique beta determinants 7083
.. >>>>> [ RES MEM : 18.496971 GB ] [ VIRT MEM : 25.142681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1615.995968 s ] [ CPU TIME: 113124.836344 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 30566
* Number of threads for diagonalization 72
* Memory(Gb) 0.7298605144023895E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8116589075 0.000001 0.378E-01 -153.7578420144 2.000000 0.222E-01
2 -153.8862241638 0.000007 0.240E-02 -153.8036170497 2.000001 0.260E-02
3 -153.8874067561 0.000001 0.177E-03 -153.8046146437 2.000000 0.183E-03
4 -153.8875289500 0.000000 0.768E-05 -153.8048154146 1.999996 0.166E-04
5 -153.8875381602 0.000000 0.775E-06 -153.8048318243 2.000000 0.694E-06
6 -153.8875393743 0.000000 0.711E-07 -153.8048327916 2.000000 0.521E-07
7 -153.8875394953 0.000000 0.668E-08 -153.8048328581 2.000000 0.408E-08
8 -153.8875395059 0.000000 0.444E-09 -153.8048328635 2.000000 0.340E-09
9 -153.8875395065 0.000000 0.225E-10 -153.8048328639 2.000000 0.224E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 18.546562 GB ] [ VIRT MEM : 25.174892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1624.386890 s ] [ CPU TIME: 113721.807550 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.532917 GB ] [ VIRT MEM : 25.154377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1624.389000 s ] [ CPU TIME: 113721.959208 s ] <<<<< ..
* Energy of state 1 -153.8875395064754
* S^2 of state 1 0.1899105958894012E-10
* Energy of state 2 -153.8048328639443
* S^2 of state 2 1.999999973762012
* Saved determinants 30566
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.212572 0.8246934
# Total weight 1.212572 1.886225
.. >>>>> [ RES MEM : 18.526997 GB ] [ VIRT MEM : 25.145336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1625.451644 s ] [ CPU TIME: 113764.705850 s ] <<<<< ..
* Number of generators 26687
.. >>>>> [ RES MEM : 18.526997 GB ] [ VIRT MEM : 25.145336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1625.452000 s ] [ CPU TIME: 113764.731919 s ] <<<<< ..
* Number of selectors 26687
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -153.8875395064754
* PT2 Energy denominator -153.8048328639443
.. >>>>> [ RES MEM : 18.545261 GB ] [ VIRT MEM : 25.163803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1625.501770 s ] [ CPU TIME: 113768.263376 s ] <<<<< ..
* Number of generators 9751
.. >>>>> [ RES MEM : 18.545261 GB ] [ VIRT MEM : 25.163803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1625.502075 s ] [ CPU TIME: 113768.286099 s ] <<<<< ..
* Number of selectors 9751
* Number of comb teeth 73
* pt2_n_tasks_max 1
* Number of tasks 9751
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8178839451447130
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3582593889 0.617E-03 2.0427531800 0.1377801197 1169.4976
750 -154.3585699488 0.287E-05 2.0419201556 0.1379297199 1171.2489
763 -154.3585695294 0.285E-05 2.0419173559 0.1379296481 1172.5580
773 -154.3585702393 0.283E-05 2.0419215321 0.1379297665 1180.2115
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.931377 GB ] [ VIRT MEM : 25.345428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2805.848648 s ] [ CPU TIME: 198327.768578 s ] <<<<< ..
* Number of generators 16966
.. >>>>> [ RES MEM : 18.931377 GB ] [ VIRT MEM : 25.345428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2805.848973 s ] [ CPU TIME: 198327.792031 s ] <<<<< ..
* Number of selectors 16966
* Number of comb teeth 67
* pt2_n_tasks_max 2
* Number of tasks 17202
* Number of fragmented tasks 236
* Number of threads for PT2 72
* Memory (Gb) 0.8182788447290659
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2882709053 0.137E-02 2.1004595888 0.1396462899 306.6975
18 -154.2886818236 0.283E-03 2.1023568896 0.1397165897 311.4043
20 -154.2885942776 0.262E-03 2.1019614835 0.1396940540 324.8255
24 -154.2885612120 0.210E-03 2.1018296651 0.1396832989 326.3298
25 -154.2886520616 0.210E-03 2.1021181948 0.1397128309 328.2506
26 -154.2885878904 0.212E-03 2.1017779731 0.1396983966 334.2358
27 -154.2886290875 0.208E-03 2.1018926090 0.1397124336 353.7624
========== ================= =========== =============== =============== =================
n_d = 43226
Using pt2-matching weight in selection
# PT2 weight 1.212572 0.8246934
# Total weight 1.212572 1.886225
.. >>>>> [ RES MEM : 19.154865 GB ] [ VIRT MEM : 25.569576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3180.565142 s ] [ CPU TIME: 225182.212939 s ] <<<<< ..
* Number of generators 26687
.. >>>>> [ RES MEM : 19.154865 GB ] [ VIRT MEM : 25.569576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3180.565501 s ] [ CPU TIME: 225182.239410 s ] <<<<< ..
* Number of selectors 26687
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.153035 0.8672766
# Total weight 1.153035 1.983620
* Correlation ratio 0.3153082005184893
Summary at N_det = 30566
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.88753951 -153.80483286
# Excit. (au) 0.00000000 0.08270664
# Excit. (eV) 0.00000000 2.25056325
# PT2 -0.47103107 0.00000277 -0.48379622 0.00020785
# rPT2 -0.41393682 0.00000243 -0.42448973 0.00018237
#
# E+PT2 -154.35857058 0.00000277 -154.28862909 0.00020785
# E+rPT2 -154.30147633 0.00000243 -154.22932259 0.00018237
# Excit. (au) 0.00000000 0.00000392 0.06994149 0.00020787
# Excit. (eV) 0.00000000 0.00010656 1.90320571 0.00565634
# ============ ============================= =============================
N_det = 30566
N_states = 2
N_sop = 6587
* State 1
< S^2 > = 1.899105958894012E-011
E = -153.887539506475
Variance = 2.04192180531977
PT norm = 0.371389105754301
PT2 = -0.471031074054754
rPT2 = -0.413936822780833
E+PT2 = -154.358570580530 +/- 2.769038550351253E-006
E+rPT2 = -154.301476329256 +/- 2.433400008672893E-006
* State 2
< S^2 > = 1.99999997376201
E = -153.804832863944
Variance = 2.10189260900414
PT norm = 0.373781264333107
PT2 = -0.483796223575564
rPT2 = -0.424489730327535
E+PT2 = -154.288629087520 +/- 2.078479780152915E-004
E+rPT2 = -154.229322594272 +/- 1.823687904894406E-004
-----
Variational Energy difference (au | eV)
Delta E = 8.270664253103632E-002 2.25056325478290
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.994149301022651E-002 1.90320570798654
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 7.215373498434019E-002 1.96340390181070
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.436228845463
Vee = 149.065417108243
Vecp = 0.000000000000000E+000
T = 153.644700594129
State 2
---------
Vnn = 98.8385716366158
Ven = -554.869043152104
Vee = 148.662241318837
Vecp = 0.000000000000000E+000
T = 153.563397332707
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4754 -154.39864164
-0.5565 -154.44523217
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4617 -154.34037970 0.05826194 1.58538881
-0.5203 -154.36082404 0.08440814 2.29686324
=========== =================== =================== ===================
* Number of unique alpha determinants 13923
* Number of unique beta determinants 13923
.. >>>>> [ RES MEM : 19.259945 GB ] [ VIRT MEM : 25.675587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3183.380164 s ] [ CPU TIME: 225332.842495 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 73796
* Number of threads for diagonalization 72
* Memory(Gb) 0.1615320295095444
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8875398367 0.000000 0.323E-01 -153.8048341852 2.000000 0.223E-01
2 -153.9650759651 0.000004 0.244E-02 -153.8590504807 2.000001 0.288E-02
3 -153.9662595613 0.000001 0.168E-03 -153.8602271558 2.000000 0.222E-03
4 -153.9664289793 0.000001 0.114E-04 -153.8605348274 2.000000 0.218E-04
5 -153.9664462323 0.000000 0.698E-06 -153.8605653256 2.000000 0.822E-06
6 -153.9664474719 0.000000 0.550E-07 -153.8605668385 2.000000 0.584E-07
7 -153.9664475635 0.000000 0.562E-08 -153.8605669329 2.000000 0.446E-08
8 -153.9664475726 0.000000 0.383E-09 -153.8605669394 2.000000 0.339E-09
9 -153.9664475732 0.000000 0.140E-10 -153.8605669399 2.000000 0.196E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 19.343399 GB ] [ VIRT MEM : 25.775379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3207.888966 s ] [ CPU TIME: 226625.036202 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.310478 GB ] [ VIRT MEM : 25.725567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3207.892725 s ] [ CPU TIME: 226625.299348 s ] <<<<< ..
* Energy of state 1 -153.9664475731987
* S^2 of state 1 0.1548955290919625E-10
* Energy of state 2 -153.8605669398882
* S^2 of state 2 1.999999985027394
* Saved determinants 73796
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.153035 0.8672766
# Total weight 1.153035 1.908857
.. >>>>> [ RES MEM : 19.280807 GB ] [ VIRT MEM : 25.690151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3210.048761 s ] [ CPU TIME: 226683.867643 s ] <<<<< ..
* Number of generators 69594
.. >>>>> [ RES MEM : 19.280807 GB ] [ VIRT MEM : 25.690151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3210.049219 s ] [ CPU TIME: 226683.901256 s ] <<<<< ..
* Number of selectors 69594
* Number of comb teeth 100
* pt2_n_tasks_max 7
* PT2 Energy denominator -153.9664475731987
* PT2 Energy denominator -153.8605669398882
.. >>>>> [ RES MEM : 19.317257 GB ] [ VIRT MEM : 25.724655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3210.125057 s ] [ CPU TIME: 226689.346941 s ] <<<<< ..
* Number of generators 26610
.. >>>>> [ RES MEM : 19.317257 GB ] [ VIRT MEM : 25.724655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3210.125424 s ] [ CPU TIME: 226689.373305 s ] <<<<< ..
* Number of selectors 26610
* Number of comb teeth 98
* pt2_n_tasks_max 3
* Number of tasks 27616
* Number of fragmented tasks 503
* Number of threads for PT2 72
* Memory (Gb) 1.859213876351714
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3509998193 0.490E-03 1.8265583150 0.1004387607 744.6770
36 -154.3515292522 0.204E-03 1.8292615379 0.1005280576 752.1678
40 -154.3515839812 0.186E-03 1.8297326686 0.1005320339 768.4639
42 -154.3515646895 0.185E-03 1.8295782376 0.1005315792 797.8388
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 21.287495 GB ] [ VIRT MEM : 27.346272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4008.256480 s ] [ CPU TIME: 283942.343338 s ] <<<<< ..
* Number of generators 43065
.. >>>>> [ RES MEM : 21.287495 GB ] [ VIRT MEM : 27.346272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4008.256872 s ] [ CPU TIME: 283942.371833 s ] <<<<< ..
* Number of selectors 43065
* Number of comb teeth 86
* pt2_n_tasks_max 5
* Number of tasks 52150
* Number of fragmented tasks 7714
* Number of threads for PT2 72
* Memory (Gb) 1.860103780589998
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2825726299 0.610E-03 1.9529769394 0.1127136111 275.6095
6 -154.2819757407 0.324E-03 1.9499395751 0.1125551408 281.3938
7 -154.2820504755 0.282E-03 1.9499732207 0.1125781294 342.2563
========== ================= =========== =============== =============== =================
n_d = 104363
Using pt2-matching weight in selection
# PT2 weight 1.153035 0.8672766
# Total weight 1.153035 1.908857
.. >>>>> [ RES MEM : 20.374054 GB ] [ VIRT MEM : 26.417095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4368.002472 s ] [ CPU TIME: 309748.422039 s ] <<<<< ..
* Number of generators 69594
.. >>>>> [ RES MEM : 20.374054 GB ] [ VIRT MEM : 26.417095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4368.002922 s ] [ CPU TIME: 309748.454622 s ] <<<<< ..
* Number of selectors 69594
* Number of comb teeth 100
* pt2_n_tasks_max 7
Using pt2-matching weight in selection
# PT2 weight 0.8605375 1.162064
# Total weight 0.8605375 2.557679
* Correlation ratio 0.4351001315471011
Summary at N_det = 73796
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.96644757 -153.86056694
# Excit. (au) 0.00000000 0.10588063
# Excit. (eV) 0.00000000 2.88115991
# PT2 -0.38511712 0.00018512 -0.42138198 0.00027765
# rPT2 -0.34993736 0.00016821 -0.37874639 0.00024956
#
# E+PT2 -154.35156469 0.00018512 -154.28194892 0.00027765
# E+rPT2 -154.31638493 0.00016821 -154.23931333 0.00024956
# Excit. (au) 0.00000000 0.00026180 0.06961577 0.00033371
# Excit. (eV) 0.00000000 0.00712406 1.89434230 0.00908074
# ============ ============================= =============================
N_det = 73796
N_states = 2
N_sop = 12612
* State 1
< S^2 > = 1.548955290919625E-011
E = -153.966447573199
Variance = 1.82957823756320
PT norm = 0.317067152480746
PT2 = -0.385117116325724
rPT2 = -0.349937360826925
E+PT2 = -154.351564689524 +/- 1.851236947622181E-004
E+rPT2 = -154.316384934026 +/- 1.682129784042857E-004
* State 2
< S^2 > = 1.99999998502739
E = -153.860566939888
Variance = 1.94903559119372
PT norm = 0.335514974624083
PT2 = -0.421381980771023
rPT2 = -0.378746387040803
E+PT2 = -154.281948920659 +/- 2.776549608167861E-004
E+rPT2 = -154.239313326929 +/- 2.495617232158238E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.105880633310505 2.88115990964505
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.961576886520615E-002 1.89434229908074
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 7.707160709662730E-002 2.09722607048937
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.461383363147
Vee = 148.949648122872
Vecp = 0.000000000000000E+000
T = 153.706716030460
State 2
---------
Vnn = 98.8385716366158
Ven = -554.716183299254
Vee = 148.429033687683
Vecp = 0.000000000000000E+000
T = 153.588011035066
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4139 -154.39790246
-0.4754 -154.39822474
-0.5565 -154.42509465
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4245 -154.32203474 0.07586772 2.06446668
-0.4617 -154.32937002 0.06885473 1.87363331
-0.5203 -154.34625716 0.07883749 2.14527826
=========== =================== =================== ===================
* Number of unique beta determinants 29889
* Number of unique alpha determinants 29889
.. >>>>> [ RES MEM : 20.448853 GB ] [ VIRT MEM : 26.513519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4375.162087 s ] [ CPU TIME: 310253.865725 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 178164
* Number of threads for diagonalization 72
* Memory(Gb) 0.3728057518601418
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9664491841 0.000001 0.249E-01 -153.8605690565 2.000000 0.238E-01
2 -154.0398627898 0.000002 0.155E-02 -153.9294051256 2.000001 0.248E-02
3 -154.0406996417 0.000000 0.102E-03 -153.9305813393 2.000000 0.192E-03
4 -154.0408218954 0.000000 0.590E-05 -153.9308872309 2.000000 0.190E-04
5 -154.0408328307 0.000000 0.342E-06 -153.9309210565 2.000000 0.791E-06
6 -154.0408335060 0.000000 0.216E-07 -153.9309226002 2.000000 0.446E-07
7 -154.0408335481 0.000000 0.206E-08 -153.9309226853 2.000000 0.261E-08
8 -154.0408335521 0.000000 0.169E-09 -153.9309226899 2.000000 0.145E-09
9 -154.0408335524 0.000000 0.945E-11 -153.9309226901 2.000000 0.793E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 20.736759 GB ] [ VIRT MEM : 26.844036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4435.026634 s ] [ CPU TIME: 314525.217376 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.657154 GB ] [ VIRT MEM : 26.723911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4435.036932 s ] [ CPU TIME: 314525.957860 s ] <<<<< ..
* Energy of state 1 -154.0408335523619
* S^2 of state 1 0.1085787650839995E-11
* Energy of state 2 -153.9309226901418
* S^2 of state 2 1.999999948974833
* Saved determinants 178164
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8605375 1.162064
# Total weight 0.8605375 2.490738
.. >>>>> [ RES MEM : 20.583775 GB ] [ VIRT MEM : 26.646507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4439.894113 s ] [ CPU TIME: 314624.994078 s ] <<<<< ..
* Number of generators 173045
.. >>>>> [ RES MEM : 20.583775 GB ] [ VIRT MEM : 26.646507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4439.894854 s ] [ CPU TIME: 314625.047453 s ] <<<<< ..
* Number of selectors 173045
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.0408335523619
* PT2 Energy denominator -153.9309226901418
.. >>>>> [ RES MEM : 20.671150 GB ] [ VIRT MEM : 26.735043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4440.122148 s ] [ CPU TIME: 314641.144340 s ] <<<<< ..
* Number of generators 59033
.. >>>>> [ RES MEM : 20.671150 GB ] [ VIRT MEM : 26.735043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4440.122597 s ] [ CPU TIME: 314641.176920 s ] <<<<< ..
* Number of selectors 59033
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 75648
* Number of fragmented tasks 13291
* Number of threads for PT2 72
* Memory (Gb) 4.372762128375471
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3505016568 0.681E-03 1.6017166454 0.0730876258 728.3177
18 -154.3504846626 0.396E-03 1.5987815059 0.0731692689 733.9167
22 -154.3504499168 0.436E-03 1.5983507693 0.0731787072 790.8525
23 -154.3503341499 0.432E-03 1.5978360529 0.0731554324 835.2503
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 22.009445 GB ] [ VIRT MEM : 27.245728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5276.502844 s ] [ CPU TIME: 374640.561605 s ] <<<<< ..
* Number of generators 114247
.. >>>>> [ RES MEM : 22.009445 GB ] [ VIRT MEM : 27.245728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5276.503417 s ] [ CPU TIME: 374640.602175 s ] <<<<< ..
* Number of selectors 114247
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 156532
* Number of fragmented tasks 17124
* Number of threads for PT2 72
* Memory (Gb) 4.375722056962550
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2788997703 0.657E-03 1.7330346757 0.0851865438 452.3036
4 -154.2784632439 0.750E-03 1.7303061241 0.0851108253 503.3221
6 -154.2781781733 0.595E-03 1.7290057977 0.0850334973 506.3922
7 -154.2786464891 0.665E-03 1.7305347483 0.0851755332 642.0663
========== ================= =========== =============== =============== =================
n_d = 251961
Using pt2-matching weight in selection
# PT2 weight 0.8605375 1.162064
# Total weight 0.8605375 2.490738
.. >>>>> [ RES MEM : 24.633083 GB ] [ VIRT MEM : 29.814285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5919.604268 s ] [ CPU TIME: 420764.911680 s ] <<<<< ..
* Number of generators 173045
.. >>>>> [ RES MEM : 24.633083 GB ] [ VIRT MEM : 29.814285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5919.604993 s ] [ CPU TIME: 420764.964265 s ] <<<<< ..
* Number of selectors 173045
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 0.6577924 1.520236
# Total weight 0.6577924 3.258435
* Correlation ratio 0.5438912169197032
Summary at N_det = 178164
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.04083355 -153.93092269
# Excit. (au) 0.00000000 0.10991086
# Excit. (eV) 0.00000000 2.99082807
# PT2 -0.30950794 0.00041392 -0.34772380 0.00066459
# rPT2 -0.28840945 0.00038571 -0.32043092 0.00061242
#
# E+PT2 -154.35034149 0.00041392 -154.27864649 0.00066459
# E+rPT2 -154.32924300 0.00038571 -154.25135361 0.00061242
# Excit. (au) 0.00000000 0.00058538 0.07169500 0.00078295
# Excit. (eV) 0.00000000 0.01592892 1.95092109 0.02130517
# ============ ============================= =============================
N_det = 178164
N_states = 2
N_sop = 25182
* State 1
< S^2 > = 1.085787650839995E-012
E = -154.040833552362
Variance = 1.59798768389863
PT norm = 0.270471147205355
PT2 = -0.309507937154474
rPT2 = -0.288409447430936
E+PT2 = -154.350341489516 +/- 4.139239487767843E-004
E+rPT2 = -154.329242999793 +/- 3.857076443424501E-004
* State 2
< S^2 > = 1.99999994897483
E = -153.930922690142
Variance = 1.73053474833189
PT norm = 0.291848476485487
PT2 = -0.347723798941701
rPT2 = -0.320430924117597
E+PT2 = -154.278646489083 +/- 6.645884710999690E-004
E+rPT2 = -154.251353614259 +/- 6.124248573166180E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.109910862220147 2.99082806706057
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.169500043291982E-002 1.95092109397893
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 7.788938553346725E-002 2.11947896389893
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.520833673870
Vee = 148.869494922347
Vecp = 0.000000000000000E+000
T = 153.771933562545
State 2
---------
Vnn = 98.8385716366158
Ven = -554.530691326954
Vee = 148.147753377628
Vecp = 0.000000000000000E+000
T = 153.613443622569
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3499 -154.38951463
-0.4139 -154.39331742
-0.4754 -154.39501000
-0.5565 -154.41262338
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3787 -154.31751240 0.07200223 1.95928116
-0.4245 -154.31920801 0.07410941 2.01662046
-0.4617 -154.32332195 0.07168805 1.95073191
-0.5203 -154.33472133 0.07790205 2.11982363
=========== =================== =================== ===================
* Number of unique beta determinants 68241
* Number of unique alpha determinants 68241
.. >>>>> [ RES MEM : 24.694710 GB ] [ VIRT MEM : 29.958370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5948.399388 s ] [ CPU TIME: 422795.154833 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 430138
* Number of threads for diagonalization 72
* Memory(Gb) 0.8819931223988533
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0408336525 0.000000 0.150E-01 -153.9309229924 2.000000 0.260E-01
2 -154.0913022329 0.000001 0.628E-03 -154.0199392018 2.000001 0.199E-02
3 -154.0916803605 0.000000 0.449E-04 -154.0211626583 2.000000 0.151E-03
4 -154.0917348885 0.000000 0.204E-05 -154.0214186457 1.999999 0.292E-04
5 -154.0917390080 0.000000 0.121E-06 -154.0214607458 2.000000 0.167E-05
6 -154.0917392722 0.000000 0.637E-08 -154.0214640169 2.000000 0.108E-06
7 -154.0917392857 0.000000 0.484E-09 -154.0214641901 2.000000 0.504E-08
8 -154.0917392867 0.000000 0.397E-10 -154.0214641982 2.000000 0.429E-09
9 -154.0917392867 0.000000 0.234E-11 -154.0214641988 2.000000 0.229E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 25.193584 GB ] [ VIRT MEM : 30.555382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6206.567587 s ] [ CPU TIME: 440878.051517 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.809212 GB ] [ VIRT MEM : 30.074413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6206.616794 s ] [ CPU TIME: 440881.586169 s ] <<<<< ..
* Energy of state 1 -154.0917392867440
* S^2 of state 1 0.7882027215963222E-12
* Energy of state 2 -154.0214641987631
* S^2 of state 2 1.999999927503061
* Saved determinants 430138
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6577924 1.520236
# Total weight 0.6577924 3.219157
.. >>>>> [ RES MEM : 24.743076 GB ] [ VIRT MEM : 30.006550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6217.438929 s ] [ CPU TIME: 441055.447040 s ] <<<<< ..
* Number of generators 421977
.. >>>>> [ RES MEM : 24.743076 GB ] [ VIRT MEM : 30.006550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6217.440211 s ] [ CPU TIME: 441055.539609 s ] <<<<< ..
* Number of selectors 421977
* Number of comb teeth 100
* pt2_n_tasks_max 43
* PT2 Energy denominator -154.0917392867440
* PT2 Energy denominator -154.0214641987631
.. >>>>> [ RES MEM : 25.046421 GB ] [ VIRT MEM : 30.309685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6217.961915 s ] [ CPU TIME: 441089.432939 s ] <<<<< ..
* Number of generators 96092
.. >>>>> [ RES MEM : 25.046421 GB ] [ VIRT MEM : 30.309685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6217.962480 s ] [ CPU TIME: 441089.474119 s ] <<<<< ..
* Number of selectors 96092
* Number of comb teeth 100
* pt2_n_tasks_max 10
* Number of tasks 144606
* Number of fragmented tasks 20281
* Number of threads for PT2 72
* Memory (Gb) 10.43901977255940
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3525503934 0.107E-02 1.4273041302 0.0575048287 664.6369
10 -154.3505634834 0.843E-03 1.4176721425 0.0570378041 668.6223
12 -154.3509273569 0.797E-03 1.4187844620 0.0571462820 687.4034
13 -154.3508150880 0.621E-03 1.4182284124 0.0571250243 729.9097
14 -154.3510324234 0.616E-03 1.4190502174 0.0571782866 773.2917
15 -154.3510480608 0.572E-03 1.4191483035 0.0571766331 816.5947
17 -154.3511439867 0.626E-03 1.4200333593 0.0571875116 926.8747
18 -154.3511835918 0.584E-03 1.4203503198 0.0571918074 1040.9529
22 -154.3514508524 0.518E-03 1.4220964835 0.0572353069 1057.6077
24 -154.3513632677 0.507E-03 1.4219039121 0.0572049026 1284.0474
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.618671 GB ] [ VIRT MEM : 29.326263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7503.752678 s ] [ CPU TIME: 533261.129326 s ] <<<<< ..
* Number of generators 326771
.. >>>>> [ RES MEM : 24.618671 GB ] [ VIRT MEM : 29.326263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7503.764591 s ] [ CPU TIME: 533261.973626 s ] <<<<< ..
* Number of selectors 326771
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 521347
* Number of fragmented tasks 38606
* Number of threads for PT2 72
* Memory (Gb) 10.45130667526275
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2792474127 0.938E-03 1.4111321895 0.0567441110 909.6026
4 -154.2785761785 0.948E-03 1.4065165616 0.0566268964 1020.1735
5 -154.2791947235 0.986E-03 1.4089959287 0.0568042522 1051.8200
7 -154.2795533593 0.749E-03 1.4114149196 0.0568446051 1213.4304
8 -154.2793372564 0.527E-03 1.4105263682 0.0567785055 1509.7705
12 -154.2794648779 0.439E-03 1.4095071151 0.0568534064 1722.7637
13 -154.2794160570 0.406E-03 1.4088292541 0.0568560002 1760.0693
19 -154.2795832064 0.442E-03 1.4098582997 0.0568929024 2116.3505
========== ================= =========== =============== =============== =================
n_d = 608306
Using pt2-matching weight in selection
# PT2 weight 0.6577924 1.520236
# Total weight 0.6577924 3.219157
.. >>>>> [ RES MEM : 27.979137 GB ] [ VIRT MEM : 32.503002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9622.899405 s ] [ CPU TIME: 685244.265308 s ] <<<<< ..
* Number of generators 421977
.. >>>>> [ RES MEM : 27.979137 GB ] [ VIRT MEM : 32.503002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9622.900597 s ] [ CPU TIME: 685244.352772 s ] <<<<< ..
* Number of selectors 421977
* Number of comb teeth 100
* pt2_n_tasks_max 43
Using pt2-matching weight in selection
# PT2 weight 0.7001617 1.428241
# Total weight 0.7001617 3.024354
* Correlation ratio 0.6164570087510763
Summary at N_det = 430138
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.09173929 -154.02146420
# Excit. (au) 0.00000000 0.07027509
# Excit. (eV) 0.00000000 1.91228329
# PT2 -0.25970374 0.00047701 -0.25806158 0.00038660
# rPT2 -0.24564783 0.00045119 -0.24416911 0.00036579
#
# E+PT2 -154.35144302 0.00047701 -154.27952578 0.00038660
# E+rPT2 -154.33738711 0.00045119 -154.26563331 0.00036579
# Excit. (au) 0.00000000 0.00067459 0.07191724 0.00061400
# Excit. (eV) 0.00000000 0.01835659 1.95696867 0.01670790
# ============ ============================= =============================
N_det = 430138
N_states = 2
N_sop = 49237
* State 1
< S^2 > = 7.882027215963222E-013
E = -154.091739286744
Variance = 1.42245944197501
PT norm = 0.239206521314503
PT2 = -0.259703737636874
rPT2 = -0.245647827918321
E+PT2 = -154.351443024381 +/- 4.770084695296583E-004
E+rPT2 = -154.337387114662 +/- 4.511914056564041E-004
* State 2
< S^2 > = 1.99999992750306
E = -154.021464198763
Variance = 1.40914728443865
PT norm = 0.238530727539265
PT2 = -0.258061581087658
rPT2 = -0.244169113504911
E+PT2 = -154.279525779851 +/- 3.866048882354535E-004
E+rPT2 = -154.265633312268 +/- 3.657924300054996E-004
-----
Variational Energy difference (au | eV)
Delta E = 7.027508798091731E-002 1.91228329305156
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.191724453013321E-002 1.95696866625939
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 7.175380239434048E-002 1.95252117747443
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.585702569753
Vee = 148.832719265809
Vecp = 0.000000000000000E+000
T = 153.822672380584
State 2
---------
Vnn = 98.8385716366158
Ven = -554.420270484762
Vee = 147.893971044397
Vecp = 0.000000000000000E+000
T = 153.666263604986
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2884 -154.38417169
-0.3499 -154.38716902
-0.4139 -154.39043391
-0.4754 -154.39235433
-0.5565 -154.40539595
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3204 -154.31135293 0.07281875 1.98149998
-0.3787 -154.31346732 0.07370170 2.00552626
-0.4245 -154.31516193 0.07527198 2.04825569
-0.4617 -154.31785670 0.07449762 2.02718439
-0.5203 -154.32516878 0.08022718 2.18309349
=========== =================== =================== ===================
* Number of unique beta determinants 158712
* Number of unique alpha determinants 158712
.. >>>>> [ RES MEM : 28.603447 GB ] [ VIRT MEM : 33.382767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9774.857269 s ] [ CPU TIME: 695661.533471 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1038445
* Number of threads for diagonalization 72
* Memory(Gb) 2.101594556123018
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0917396094 0.000000 0.139E-01 -154.0214642590 2.000000 0.210E-01
2 -154.1447150494 0.000001 0.626E-03 -154.1061809100 2.000001 0.967E-03
3 -154.1451146072 0.000000 0.382E-04 -154.1070138525 2.000000 0.679E-04
4 -154.1451684204 0.000000 0.160E-05 -154.1071191651 2.000000 0.846E-05
5 -154.1451719181 0.000000 0.991E-07 -154.1071297566 2.000000 0.996E-06
6 -154.1451721497 0.000000 0.497E-08 -154.1071319110 2.000000 0.200E-06
7 -154.1451721606 0.000000 0.337E-09 -154.1071321867 2.000000 0.106E-07
8 -154.1451721613 0.000000 0.279E-10 -154.1071322095 2.000000 0.613E-09
9 -154.1451721614 0.000000 0.183E-11 -154.1071322107 2.000000 0.377E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 29.546921 GB ] [ VIRT MEM : 34.680824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11120.692420 s ] [ CPU TIME: 788920.163946 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.618462 GB ] [ VIRT MEM : 33.519680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11120.813190 s ] [ CPU TIME: 788925.385122 s ] <<<<< ..
* Energy of state 1 -154.1451721613636
* S^2 of state 1 0.1260134428679448E-12
* Energy of state 2 -154.1071322107480
* S^2 of state 2 1.999999940816853
* Saved determinants 1038445
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7001617 1.428241
# Total weight 0.7001617 3.026023
.. >>>>> [ RES MEM : 28.504452 GB ] [ VIRT MEM : 33.404377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11147.739734 s ] [ CPU TIME: 789292.709716 s ] <<<<< ..
* Number of generators 1022227
.. >>>>> [ RES MEM : 28.504452 GB ] [ VIRT MEM : 33.404377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11147.742277 s ] [ CPU TIME: 789292.892955 s ] <<<<< ..
* Number of selectors 1022227
* Number of comb teeth 100
* pt2_n_tasks_max 103
* PT2 Energy denominator -154.1451721613636
* PT2 Energy denominator -154.1071322107480
.. >>>>> [ RES MEM : 29.237392 GB ] [ VIRT MEM : 34.136257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11148.965216 s ] [ CPU TIME: 789353.562937 s ] <<<<< ..
* Number of generators 165285
.. >>>>> [ RES MEM : 29.237392 GB ] [ VIRT MEM : 34.136257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11148.965911 s ] [ CPU TIME: 789353.613445 s ] <<<<< ..
* Number of selectors 165285
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 275994
* Number of fragmented tasks 30377
* Number of threads for PT2 72
* Memory (Gb) 25.08286730181426
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3546286222 0.569E-03 1.2146086561 0.0430510084 696.2985
7 -154.3550471190 0.966E-03 1.2210369414 0.0430365724 723.4244
8 -154.3552055267 0.853E-03 1.2230183199 0.0430314124 799.1317
9 -154.3549727842 0.787E-03 1.2220422184 0.0429674574 1081.7054
12 -154.3549353684 0.677E-03 1.2214024645 0.0429751953 1144.2834
14 -154.3550676356 0.630E-03 1.2218168710 0.0430303483 1222.2324
18 -154.3546793884 0.480E-03 1.2192982130 0.0429689454 1278.3035
19 -154.3545879500 0.463E-03 1.2192765528 0.0429371808 1308.4194
20 -154.3545746008 0.439E-03 1.2190188641 0.0429377070 1449.8424
24 -154.3540043860 0.501E-03 1.2157876335 0.0428239874 1549.2014
27 -154.3540828320 0.463E-03 1.2164799009 0.0428377966 1796.0334
30 -154.3538782683 0.455E-03 1.2154115539 0.0427922938 1798.8614
32 -154.3537837905 0.436E-03 1.2151052030 0.0427759558 2071.6084
38 -154.3538394499 0.382E-03 1.2151079550 0.0427999378 2169.0781
42 -154.3539660304 0.371E-03 1.2157361700 0.0428206838 2216.5063
43 -154.3539862671 0.362E-03 1.2160005105 0.0428185362 2356.0752
44 -154.3540955498 0.371E-03 1.2168421832 0.0428349310 2509.8895
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.944485 GB ] [ VIRT MEM : 32.768188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13662.846717 s ] [ CPU TIME: 969206.731989 s ] <<<<< ..
* Number of generators 859387
.. >>>>> [ RES MEM : 27.944485 GB ] [ VIRT MEM : 32.768188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13662.848976 s ] [ CPU TIME: 969206.893038 s ] <<<<< ..
* Number of selectors 859387
* Number of comb teeth 100
* pt2_n_tasks_max 86
* Number of tasks 1652364
* Number of fragmented tasks 76205
* Number of threads for PT2 72
* Memory (Gb) 25.11983009237796
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2861685477 0.317E-03 1.0551381853 0.0361751443 1978.8643
4 -154.2853237342 0.950E-03 1.0538571231 0.0358764084 2015.9326
5 -154.2851512961 0.737E-03 1.0548436330 0.0357968458 2170.1805
6 -154.2848477800 0.674E-03 1.0539244342 0.0356962131 2297.1857
7 -154.2844598023 0.695E-03 1.0527550493 0.0355781990 2607.4112
========== ================= =========== =============== =============== =================
n_d = 1468583
Using pt2-matching weight in selection
# PT2 weight 0.7001617 1.428241
# Total weight 0.7001617 3.026023
.. >>>>> [ RES MEM : 32.196659 GB ] [ VIRT MEM : 36.743801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16279.400138 s ] [ CPU TIME: 1156539.330140 s ] <<<<< ..
* Number of generators 1022227
.. >>>>> [ RES MEM : 32.196659 GB ] [ VIRT MEM : 36.743801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16279.402684 s ] [ CPU TIME: 1156539.513544 s ] <<<<< ..
* Number of selectors 1022227
* Number of comb teeth 100
* pt2_n_tasks_max 103
Using pt2-matching weight in selection
# PT2 weight 1.120951 0.8920993
# Total weight 1.120951 1.890096
* Correlation ratio 0.6911151565761048
Summary at N_det = 1038445
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14517216 -154.10713221
# Excit. (au) 0.00000000 0.03803995
# Excit. (eV) 0.00000000 1.03512018
# PT2 -0.20892339 0.00037072 -0.17740018 0.00056154
# rPT2 -0.20034176 0.00035549 -0.17130853 0.00054226
#
# E+PT2 -154.35409555 0.00037072 -154.28453239 0.00056154
# E+rPT2 -154.34551392 0.00035549 -154.27844074 0.00054226
# Excit. (au) 0.00000000 0.00052427 0.06956315 0.00067287
# Excit. (eV) 0.00000000 0.01426618 1.89291060 0.01830985
# ============ ============================= =============================
N_det = 1038445
N_states = 2
N_sop = 102880
* State 1
< S^2 > = 1.260134428679448E-013
E = -154.145172161364
Variance = 1.21684218315130
PT norm = 0.206966014204754
PT2 = -0.208923388478847
rPT2 = -0.200341762882197
E+PT2 = -154.354095549842 +/- 3.707165838132334E-004
E+rPT2 = -154.345513924246 +/- 3.554892272787764E-004
* State 2
< S^2 > = 1.99999994081685
E = -154.107132210748
Variance = 1.05355787981613
PT norm = 0.188572341678535
PT2 = -0.177400184234473
rPT2 = -0.171308533628374
E+PT2 = -154.284532394982 +/- 5.615418952967287E-004
E+rPT2 = -154.278440744376 +/- 5.422594067153581E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.803995061559817E-002 1.03512018441681
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.956315485997278E-002 1.89291059851545
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.707317986942485E-002 1.82515490142071
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.663502393028
Vee = 148.800725225239
Vecp = 0.000000000000000E+000
T = 153.879033369810
State 2
---------
Vnn = 98.8385716366158
Ven = -554.481794987254
Vee = 147.785568782512
Vecp = 0.000000000000000E+000
T = 153.750522357378
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2456 -154.38145038
-0.2884 -154.38259621
-0.3499 -154.38497247
-0.4139 -154.38778831
-0.4754 -154.38974700
-0.5565 -154.39978835
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2442 -154.30855336 0.07289702 1.98362978
-0.3204 -154.30971094 0.07288527 1.98331000
-0.3787 -154.31112006 0.07385241 2.00962722
-0.4245 -154.31240017 0.07538814 2.05141660
-0.4617 -154.31423114 0.07551585 2.05489183
-0.5203 -154.31899747 0.08079087 2.19843247
=========== =================== =================== ===================
* Number of unique beta determinants 333156
* Number of unique alpha determinants 333156
.. >>>>> [ RES MEM : 33.338032 GB ] [ VIRT MEM : 38.588737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17116.971849 s ] [ CPU TIME: 1213675.375878 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2506996
* Number of threads for diagonalization 72
* Memory(Gb) 4.845263618975878
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1071295659 2.000000 0.135E-01 -152.4004313808 0.873740 0.206E+04
2 -154.1669851687 2.000001 0.875E-03 -153.5285308961 0.190388 0.304E+03
3 -154.1678526262 2.000000 0.113E-03 -154.0776386260 0.015685 0.552E-01
4 -154.2184490952 0.000100 0.104E-02 -154.1681280166 2.000000 0.388E-04
5 -154.2205919107 0.000007 0.470E-04 -154.1682219352 2.000000 0.231E-05
6 -154.2206963028 0.000001 0.293E-05 -154.1682269663 2.000000 0.162E-06
7 -154.2207028438 0.000000 0.219E-06 -154.1682273061 2.000000 0.868E-08
8 -154.2207031880 0.000000 0.179E-07 -154.1682273263 2.000000 0.493E-09
9 -154.2207032121 0.000000 0.107E-08 -154.1682273275 2.000000 0.327E-10
10 -154.2207032137 0.000000 0.530E-10 -154.1682273276 2.000000 0.221E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 35.684185 GB ] [ VIRT MEM : 41.361111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25425.402219 s ] [ CPU TIME: 1782703.571801 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.330685 GB ] [ VIRT MEM : 38.558365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25425.677367 s ] [ CPU TIME: 1782710.355769 s ] <<<<< ..
* Energy of state 1 -154.2207032136772
* S^2 of state 1 0.9897836178441117E-10
* Energy of state 2 -154.1682273275702
* S^2 of state 2 2.000000012494108
* Saved determinants 2506996
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.120951 0.8920993
# Total weight 1.120951 1.940165
.. >>>>> [ RES MEM : 32.408180 GB ] [ VIRT MEM : 37.195282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25490.922424 s ] [ CPU TIME: 1783502.039446 s ] <<<<< ..
* Number of generators 2473552
.. >>>>> [ RES MEM : 32.408180 GB ] [ VIRT MEM : 37.195282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25490.928112 s ] [ CPU TIME: 1783502.449585 s ] <<<<< ..
* Number of selectors 2473552
* Number of comb teeth 100
* pt2_n_tasks_max 248
* PT2 Energy denominator -154.2207032136772
* PT2 Energy denominator -154.1682273275702
.. >>>>> [ RES MEM : 34.245022 GB ] [ VIRT MEM : 39.036152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25494.083388 s ] [ CPU TIME: 1783623.808736 s ] <<<<< ..
* Number of generators 445671
.. >>>>> [ RES MEM : 34.245022 GB ] [ VIRT MEM : 39.036152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25494.084510 s ] [ CPU TIME: 1783623.809836 s ] <<<<< ..
* Number of selectors 445671
* Number of comb teeth 100
* pt2_n_tasks_max 45
* Number of tasks 781932
* Number of fragmented tasks 51114
* Number of threads for PT2 72
* Memory (Gb) 60.44150044087321
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3622450341 0.411E-02 0.8922498953 0.0262830211 971.8378
4 -154.3600151262 0.374E-02 0.8778311828 0.0258818792 1269.2028
5 -154.3604594495 0.287E-02 0.8792545625 0.0260048050 1339.5158
6 -154.3604140332 0.231E-02 0.8804026053 0.0259578351 1357.7528
7 -154.3602138958 0.193E-02 0.8804468647 0.0258843512 1662.7518
8 -154.3601276167 0.166E-02 0.8791981173 0.0258955136 1761.1028
9 -154.3600098042 0.146E-02 0.8794435363 0.0258446041 2240.6650
14 -154.3600063579 0.946E-03 0.8780818390 0.0258733186 2295.8738
17 -154.3601921774 0.799E-03 0.8812358331 0.0258838088 2763.3458
22 -154.3601746484 0.589E-03 0.8804647185 0.0258877766 2891.4218
23 -154.3601795576 0.562E-03 0.8811105314 0.0258799198 3034.3897
24 -154.3602620349 0.545E-03 0.8819948554 0.0258937220 3197.5502
25 -154.3602301585 0.523E-03 0.8819993427 0.0258836892 3592.2338
29 -154.3601313590 0.485E-03 0.8820853768 0.0258383174 3820.4209
33 -154.3597775160 0.474E-03 0.8792848515 0.0257876496 4134.8261
36 -154.3598486169 0.448E-03 0.8800640522 0.0257947974 5024.4728
48 -154.3603759811 0.402E-03 0.8837734693 0.0258870520 5229.3559
49 -154.3604347525 0.399E-03 0.8841506746 0.0258982392 5555.8517
52 -154.3603900015 0.393E-03 0.8837084018 0.0258924803 5783.6008
60 -154.3605433498 0.344E-03 0.8853975564 0.0259098029 5831.1178
61 -154.3605747290 0.340E-03 0.8855654532 0.0259163962 6140.5380
65 -154.3605981112 0.321E-03 0.8859762552 0.0259116588 6917.6909
73 -154.3607146678 0.304E-03 0.8869458668 0.0259325829 7105.6247
78 -154.3606346776 0.292E-03 0.8863880631 0.0259188700 7956.9668
92 -154.3606367710 0.273E-03 0.8866609604 0.0259184042 8102.3488
93 -154.3606361497 0.270E-03 0.8866836576 0.0259184959 8162.2398
98 -154.3606052932 0.263E-03 0.8863442065 0.0259155221 8377.0258
104 -154.3606158130 0.239E-03 0.8865023252 0.0259152245 8407.3001
105 -154.3605938811 0.238E-03 0.8862821791 0.0259123526 8457.7776
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.612892 GB ] [ VIRT MEM : 32.652931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33961.618902 s ] [ CPU TIME: 2390651.389819 s ] <<<<< ..
* Number of generators 2033398
.. >>>>> [ RES MEM : 27.612892 GB ] [ VIRT MEM : 32.652931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33961.623480 s ] [ CPU TIME: 2390651.394334 s ] <<<<< ..
* Number of selectors 2033398
* Number of comb teeth 100
* pt2_n_tasks_max 204
* Number of tasks 4287387
* Number of fragmented tasks 123633
* Number of threads for PT2 72
* Memory (Gb) 60.52609592474997
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2967045463 0.102E-02 0.8281723559 0.0233410713 3745.4822
5 -154.2965165864 0.570E-03 0.8214071569 0.0234676188 4053.7423
6 -154.2969599652 0.654E-03 0.8239324347 0.0235641791 4443.3043
8 -154.2968306188 0.487E-03 0.8239394459 0.0235358772 4607.7873
9 -154.2969264917 0.439E-03 0.8252994526 0.0235356065 5179.7295
10 -154.2970604072 0.414E-03 0.8278487549 0.0235204669 6044.0063
13 -154.2965765382 0.375E-03 0.8257971611 0.0234101562 7129.9312
14 -154.2967059480 0.371E-03 0.8268525883 0.0234226048 7313.1907
20 -154.2969756508 0.309E-03 0.8278632230 0.0234842309 7632.7743
22 -154.2969151534 0.283E-03 0.8270888723 0.0234867096 7897.7882
24 -154.2966526943 0.364E-03 0.8251482615 0.0234434792 8126.0362
25 -154.2967554712 0.364E-03 0.8254040707 0.0234768968 9309.0813
27 -154.2967020800 0.381E-03 0.8257661599 0.0234505148 9772.6575
31 -154.2967566884 0.358E-03 0.8266598042 0.0234498501 10952.9033
32 -154.2968830051 0.369E-03 0.8285727174 0.0234517590 11323.4412
35 -154.2969374387 0.400E-03 0.8290388238 0.0234602750 11786.6090
39 -154.2969729091 0.370E-03 0.8288701776 0.0234682935 12288.0833
42 -154.2969380039 0.345E-03 0.8286642475 0.0234570890 12373.9101
44 -154.2969847257 0.337E-03 0.8291873331 0.0234617780 12916.9434
45 -154.2970637744 0.333E-03 0.8297014040 0.0234774109 13940.0784
51 -154.2970575951 0.303E-03 0.8296994749 0.0234755300 14297.2093
52 -154.2969904153 0.305E-03 0.8291559150 0.0234684107 15358.3972
53 -154.2970307332 0.302E-03 0.8292805327 0.0234781426 17004.7743
67 -154.2970464365 0.278E-03 0.8294855693 0.0234826858 17487.5046
73 -154.2969337516 0.261E-03 0.8284745100 0.0234757498 17812.3077
74 -154.2968785208 0.263E-03 0.8280550754 0.0234690396 18202.9963
77 -154.2967704545 0.260E-03 0.8270058419 0.0234579891 18233.3984
78 -154.2967802632 0.256E-03 0.8271364654 0.0234583283 18368.8533
79 -154.2968080568 0.255E-03 0.8274325561 0.0234620673 18385.1211
80 -154.2967983018 0.252E-03 0.8274840944 0.0234569637 19002.5195
========== ================= =========== =============== =============== =================
n_d = 3545427
Using pt2-matching weight in selection
# PT2 weight 1.120951 0.8920993
# Total weight 1.120951 1.940165
.. >>>>> [ RES MEM : 32.174202 GB ] [ VIRT MEM : 36.428631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52984.213806 s ] [ CPU TIME: 3754529.783189 s ] <<<<< ..
* Number of generators 2473552
.. >>>>> [ RES MEM : 32.174202 GB ] [ VIRT MEM : 36.428631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52984.219329 s ] [ CPU TIME: 3754530.052338 s ] <<<<< ..
* Number of selectors 2473552
* Number of comb teeth 100
* pt2_n_tasks_max 248
Using pt2-matching weight in selection
# PT2 weight 1.628382 0.6141065
# Total weight 1.628382 1.335578
* Correlation ratio 0.7934429146823572
Summary at N_det = 2506996
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.22070321 -154.16822733
# Excit. (au) 0.00000000 0.05247589
# Excit. (eV) 0.00000000 1.42794215
# PT2 -0.13989067 0.00023799 -0.12862657 0.00024500
# rPT2 -0.13635733 0.00023198 -0.12567730 0.00023938
#
# E+PT2 -154.36059388 0.00023799 -154.29685390 0.00024500
# E+rPT2 -154.35706054 0.00023198 -154.29390463 0.00023938
# Excit. (au) 0.00000000 0.00033657 0.06373998 0.00034156
# Excit. (eV) 0.00000000 0.00915853 1.73445399 0.00929434
# ============ ============================= =============================
N_det = 2506996
N_states = 2
N_sop = 244112
* State 1
< S^2 > = 9.897836178441117E-011
E = -154.220703213677
Variance = 0.886282179119590
PT norm = 0.160973142378134
PT2 = -0.139890667410131
rPT2 = -0.136357328245526
E+PT2 = -154.360593881087 +/- 2.379907253174712E-004
E+rPT2 = -154.357060541923 +/- 2.319795884336108E-004
* State 2
< S^2 > = 2.00000001249411
E = -154.168227327570
Variance = 0.827738122239824
PT norm = 0.153189318751819
PT2 = -0.128626569229718
rPT2 = -0.125677304035554
E+PT2 = -154.296853896800 +/- 2.449982264525993E-004
E+rPT2 = -154.293904631606 +/- 2.393806876638738E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.247588610694720E-002 1.42794215096024
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.373998428735975E-002 1.73445399435409
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.315591031693657E-002 1.71856052587704
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.794036246772
Vee = 148.766975234412
Vecp = 0.000000000000000E+000
T = 153.967786162067
State 2
---------
Vnn = 98.8385716366158
Ven = -554.748718218423
Vee = 147.899325077301
Vecp = 0.000000000000000E+000
T = 153.842594176936
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2003 -154.38166756
-0.2456 -154.38160246
-0.2884 -154.38202029
-0.3499 -154.38339181
-0.4139 -154.38544398
-0.4754 -154.38717139
-0.5565 -154.39460108
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1713 -154.33649519 0.04517236 1.22920313
-0.2442 -154.32131593 0.06028653 1.64048066
-0.3204 -154.31768248 0.06433781 1.75072175
-0.3787 -154.31692743 0.06646439 1.80858875
-0.4245 -154.31692515 0.06851883 1.86449308
-0.4617 -154.31763525 0.06953614 1.89217540
-0.5203 -154.32039974 0.07420134 2.01912200
=========== =================== =================== ===================
* Number of unique beta determinants 643357
* Number of unique alpha determinants 643357
.. >>>>> [ RES MEM : 34.535275 GB ] [ VIRT MEM : 39.831913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56946.623267 s ] [ CPU TIME: 4022264.789042 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 6052427
* Number of threads for diagonalization 72
* Memory(Gb) 10.96282232552767
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2207032622 0.000000 0.886E-02 -154.1682273301 2.000000 0.671E-02
2 -154.2622839319 0.000001 0.216E-03 -154.1994357066 2.000000 0.175E-02
3 -154.2625983239 0.000000 0.404E-04 -154.2009334281 2.000000 0.248E-03
4 -154.2626351473 0.000000 0.174E-05 -154.2025307782 2.000000 0.934E-04
5 -154.2626391203 0.000000 0.252E-06 -154.2026727138 2.000000 0.113E-04
6 -154.2626395808 0.000000 0.160E-07 -154.2026888689 2.000000 0.635E-06
7 -154.2626396191 0.000000 0.114E-08 -154.2026901993 2.000000 0.409E-07
8 -154.2626396217 0.000000 0.797E-10 -154.2026903007 2.000000 0.339E-08
9 -154.2626396219 0.000000 0.606E-11 -154.2026903087 2.000000 0.230E-09
10 -154.2626396219 0.000000 0.518E-12 -154.2026903093 2.000000 0.160E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 40.739124 GB ] [ VIRT MEM : 47.129276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96169.319301 s ] [ CPU TIME: 6676463.191359 s ] <<<<< ..
.. >>>>> [ RES MEM : 34.876919 GB ] [ VIRT MEM : 40.183460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96170.027204 s ] [ CPU TIME: 6676469.495302 s ] <<<<< ..
* Energy of state 1 -154.2626396218837
* S^2 of state 1 0.5110335263612911E-12
* Energy of state 2 -154.2026903092681
* S^2 of state 2 2.000000070285018
* Saved determinants 6052427
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.628382 0.6141065
# Total weight 1.628382 1.441862
.. >>>>> [ RES MEM : 33.489162 GB ] [ VIRT MEM : 38.039600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96319.154170 s ] [ CPU TIME: 6678253.991113 s ] <<<<< ..
* Number of generators 5970252
.. >>>>> [ RES MEM : 33.489162 GB ] [ VIRT MEM : 38.039600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96319.167968 s ] [ CPU TIME: 6678254.982638 s ] <<<<< ..
* Number of selectors 5970252
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2626396218837
* PT2 Energy denominator -154.2026903092681
.. >>>>> [ RES MEM : 37.648361 GB ] [ VIRT MEM : 42.205620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96327.498046 s ] [ CPU TIME: 6678523.453398 s ] <<<<< ..
* Number of generators 1295292
.. >>>>> [ RES MEM : 37.648361 GB ] [ VIRT MEM : 42.205620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96327.501176 s ] [ CPU TIME: 6678523.456467 s ] <<<<< ..
* Number of selectors 1295292
* Number of comb teeth 100
* pt2_n_tasks_max 130
* Number of tasks 2260048
* Number of fragmented tasks 68106
* Number of threads for PT2 65
* Memory (Gb) 131.9174357311427
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3620166373 0.210E-02 0.6740391128 0.0168177997 2260.5055
4 -154.3625504540 0.142E-02 0.6756744312 0.0169642290 2952.8304
6 -154.3629091679 0.919E-03 0.6791206013 0.0170054375 3324.8619
7 -154.3635214881 0.100E-02 0.6818568351 0.0171267552 3409.7078
8 -154.3630220157 0.101E-02 0.6785115221 0.0170313448 3719.9791
9 -154.3632934419 0.932E-03 0.6802015882 0.0171063303 4009.2549
11 -154.3633259976 0.907E-03 0.6809227536 0.0171366489 4133.7974
12 -154.3635796234 0.861E-03 0.6836203191 0.0171514577 4901.1089
14 -154.3640012333 0.789E-03 0.6864153320 0.0172299923 5137.4639
15 -154.3638857872 0.742E-03 0.6858627102 0.0172021285 6343.3314
20 -154.3642288636 0.607E-03 0.6869439683 0.0172907482 6562.7993
23 -154.3642994617 0.651E-03 0.6866979006 0.0173075255 7650.1449
25 -154.3640519776 0.627E-03 0.6851628350 0.0172579969 8163.8616
29 -154.3638337703 0.562E-03 0.6830888202 0.0172252311 8449.9212
30 -154.3640906490 0.538E-03 0.6849132213 0.0172670946 8649.0148
31 -154.3640000615 0.528E-03 0.6840101640 0.0172579999 8704.1484
32 -154.3640617322 0.515E-03 0.6843181382 0.0172734426 8817.5352
33 -154.3641253188 0.503E-03 0.6844157529 0.0172892856 9000.7117
34 -154.3642975871 0.518E-03 0.6853166110 0.0173191775 10287.3898
40 -154.3641938026 0.454E-03 0.6847957401 0.0172981206 10671.2033
42 -154.3642929284 0.438E-03 0.6861004466 0.0173030571 11409.7478
44 -154.3642203809 0.422E-03 0.6854006501 0.0172944776 12145.0921
49 -154.3645832800 0.414E-03 0.6877685617 0.0173600503 13971.6641
53 -154.3645397716 0.393E-03 0.6874940354 0.0173470097 14221.6640
56 -154.3644497182 0.377E-03 0.6870483484 0.0173279995 14569.6895
68 -154.3644830283 0.328E-03 0.6873193398 0.0173312049 14595.3933
69 -154.3644587793 0.324E-03 0.6870333540 0.0173297243 14906.2984
71 -154.3645401776 0.320E-03 0.6876314692 0.0173408078 15086.8773
73 -154.3645535913 0.311E-03 0.6878644754 0.0173426716 15749.5171
77 -154.3645104994 0.308E-03 0.6874876353 0.0173331775 17664.7972
91 -154.3645236757 0.276E-03 0.6874358484 0.0173346758 17908.3295
92 -154.3645318365 0.273E-03 0.6876080732 0.0173325134 18348.0162
95 -154.3646332894 0.259E-03 0.6880881400 0.0173529239 18355.4047
96 -154.3646421753 0.256E-03 0.6881613259 0.0173535938 18837.3583
97 -154.3646890259 0.258E-03 0.6886280821 0.0173592839 19494.6935
104 -154.3646201523 0.249E-03 0.6880255104 0.0173490121 19695.6311
105 -154.3646526363 0.248E-03 0.6883484151 0.0173526375 19813.4298
108 -154.3646523181 0.244E-03 0.6884420018 0.0173520361 19859.3801
110 -154.3646716401 0.241E-03 0.6886748592 0.0173541616 19971.8169
111 -154.3646450641 0.241E-03 0.6884595632 0.0173501310 20441.1890
112 -154.3646967560 0.234E-03 0.6888827329 0.0173564128 22936.1021
123 -154.3646875450 0.218E-03 0.6888953280 0.0173529799 23582.1026
137 -154.3646585574 0.213E-03 0.6884648919 0.0173536093 23685.9188
139 -154.3646413223 0.210E-03 0.6883027642 0.0173509065 23720.8495
140 -154.3646764376 0.212E-03 0.6885691456 0.0173559849 23914.9430
142 -154.3646863946 0.211E-03 0.6887190732 0.0173558974 24183.6832
143 -154.3646694429 0.210E-03 0.6886339144 0.0173526708 24406.4300
144 -154.3646889533 0.209E-03 0.6887677574 0.0173557174 24790.2841
147 -154.3647153785 0.206E-03 0.6889732262 0.0173607856 24941.8401
149 -154.3647138140 0.203E-03 0.6889154705 0.0173611735 25069.3657
150 -154.3647055607 0.202E-03 0.6889169076 0.0173587860 25077.9890
151 -154.3647256784 0.201E-03 0.6891190040 0.0173610601 25307.1940
152 -154.3647736048 0.193E-03 0.6892820202 0.0173731420 25383.9828
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 38.097561 GB ] [ VIRT MEM : 43.820312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121732.697809 s ] [ CPU TIME: 8324616.678744 s ] <<<<< ..
* Number of generators 4681350
.. >>>>> [ RES MEM : 38.097561 GB ] [ VIRT MEM : 43.820312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121732.707743 s ] [ CPU TIME: 8324616.688599 s ] <<<<< ..
* Number of selectors 4681350
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 9413162
* Number of fragmented tasks 175319
* Number of threads for PT2 64
* Memory (Gb) 130.1081526968628
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3073655360 0.203E-02 0.7042397235 0.0179373219 7254.6994
5 -154.3090194207 0.195E-02 0.7207632405 0.0181439081 8676.2857
6 -154.3084137928 0.170E-02 0.7159492581 0.0180396599 11581.0836
10 -154.3080287501 0.100E-02 0.7127295547 0.0179902897 11662.5872
11 -154.3080959364 0.100E-02 0.7135457079 0.0179893275 12999.7933
14 -154.3077738491 0.846E-03 0.7118557073 0.0179276194 13093.8776
15 -154.3079117777 0.799E-03 0.7125002878 0.0179537797 13202.7974
17 -154.3077851643 0.709E-03 0.7115347449 0.0179480261 14380.3702
19 -154.3078177341 0.723E-03 0.7115250087 0.0179585377 15271.4772
21 -154.3080852368 0.693E-03 0.7134747068 0.0179911737 15942.1481
22 -154.3081675703 0.666E-03 0.7145799001 0.0179926566 16373.5231
24 -154.3080292715 0.620E-03 0.7138530951 0.0179697061 16895.5866
25 -154.3080437613 0.595E-03 0.7134802749 0.0179843346 18164.1356
28 -154.3081244616 0.602E-03 0.7135291928 0.0180115719 18178.9285
29 -154.3082218632 0.561E-03 0.7139691719 0.0180284811 19358.6880
30 -154.3082871060 0.546E-03 0.7143792926 0.0180378281 19935.3086
32 -154.3083164677 0.523E-03 0.7150870304 0.0180338402 20111.7264
33 -154.3084270896 0.519E-03 0.7158892056 0.0180500311 21184.3208
35 -154.3084179607 0.506E-03 0.7160638013 0.0180438746 21284.3005
36 -154.3084578632 0.494E-03 0.7161232747 0.0180562133 23054.1382
37 -154.3084606558 0.480E-03 0.7162424678 0.0180508519 24017.9826
41 -154.3082213354 0.450E-03 0.7146492885 0.0180056605 24259.7171
42 -154.3080261082 0.471E-03 0.7135632702 0.0179661544 25761.7170
43 -154.3080945875 0.465E-03 0.7142105227 0.0179728644 26213.5288
46 -154.3082172817 0.461E-03 0.7146894099 0.0179940849 26574.9852
47 -154.3081948574 0.452E-03 0.7146965939 0.0179865866 27697.4404
50 -154.3082729153 0.435E-03 0.7153810781 0.0179960252 28004.7271
51 -154.3083621093 0.436E-03 0.7161077897 0.0180086229 30359.0784
58 -154.3082501008 0.388E-03 0.7147329133 0.0180060762 32049.0859
62 -154.3082475543 0.389E-03 0.7148115967 0.0180059341 32218.1113
63 -154.3082655502 0.384E-03 0.7148447988 0.0180106369 32450.4332
64 -154.3082885163 0.378E-03 0.7149858087 0.0180133850 32878.3730
67 -154.3083006424 0.362E-03 0.7153126388 0.0180091876 32987.6987
68 -154.3083265486 0.358E-03 0.7156091500 0.0180103625 33514.2577
70 -154.3083692271 0.366E-03 0.7155613145 0.0180257109 34118.5426
71 -154.3083435173 0.362E-03 0.7152260995 0.0180239502 34385.4307
72 -154.3083147541 0.358E-03 0.7150378438 0.0180185533 34753.0972
74 -154.3083399102 0.350E-03 0.7153054327 0.0180214217 35390.2057
77 -154.3083476334 0.336E-03 0.7151826658 0.0180269306 35684.6861
78 -154.3082792694 0.339E-03 0.7146136091 0.0180179704 36560.8040
79 -154.3082946359 0.335E-03 0.7146981426 0.0180212291 37529.1900
80 -154.3083167757 0.332E-03 0.7147874582 0.0180264175 38592.5313
85 -154.3082687098 0.323E-03 0.7143771435 0.0180180407 39496.6738
87 -154.3082350708 0.319E-03 0.7141787175 0.0180120090 40173.2594
89 -154.3081772438 0.316E-03 0.7136334319 0.0180041025 41215.7755
94 -154.3080518611 0.310E-03 0.7128031585 0.0179829765 42096.6693
97 -154.3080736517 0.300E-03 0.7130597595 0.0179837793 42402.8408
100 -154.3081220291 0.300E-03 0.7133445205 0.0179911613 43531.1624
103 -154.3080900579 0.296E-03 0.7133156413 0.0179832295 44021.5708
105 -154.3081268685 0.291E-03 0.7135897697 0.0179894150 45660.4615
107 -154.3081485198 0.287E-03 0.7137872627 0.0179918204 45748.6944
111 -154.3081056912 0.279E-03 0.7137117254 0.0179809811 46640.6663
115 -154.3081446072 0.289E-03 0.7138584226 0.0179903662 47739.2622
118 -154.3081378026 0.283E-03 0.7139477359 0.0179865336 47783.8253
119 -154.3081992034 0.287E-03 0.7143799646 0.0179950800 48035.0123
120 -154.3081661716 0.286E-03 0.7140975760 0.0179911181 48364.3503
122 -154.3081901970 0.282E-03 0.7142614469 0.0179945030 49574.5293
123 -154.3082025245 0.280E-03 0.7143858865 0.0179955129 50256.7921
125 -154.3082057122 0.279E-03 0.7141962076 0.0180004749 50836.3047
127 -154.3082044729 0.262E-03 0.7142312621 0.0180001522 51360.9776
131 -154.3082478085 0.255E-03 0.7144789743 0.0180077363 52451.7811
133 -154.3082718111 0.252E-03 0.7147263069 0.0180105193 52887.1179
134 -154.3082792433 0.250E-03 0.7148317047 0.0180104398 52917.6970
135 -154.3082443927 0.251E-03 0.7146095852 0.0180036183 53719.1214
141 -154.3083358089 0.247E-03 0.7152685487 0.0180179816 54183.1007
142 -154.3083279410 0.245E-03 0.7152206401 0.0180167157 54254.4751
143 -154.3083347190 0.244E-03 0.7153386207 0.0180166585 54658.4975
147 -154.3082697292 0.240E-03 0.7149265067 0.0180049529 57331.1026
151 -154.3082346013 0.237E-03 0.7145115128 0.0180025050 58390.6799
157 -154.3081584155 0.221E-03 0.7138238247 0.0179930278 58889.2088
158 -154.3081709168 0.220E-03 0.7138592964 0.0179960562 59660.4774
163 -154.3081998750 0.214E-03 0.7138911055 0.0180038220 60544.7399
169 -154.3082259472 0.214E-03 0.7139851199 0.0180115864 61023.4055
170 -154.3082124870 0.213E-03 0.7139214824 0.0180092229 61248.3784
171 -154.3081917730 0.212E-03 0.7137538446 0.0180066118 61439.2713
172 -154.3081907149 0.211E-03 0.7137122562 0.0180070897 62697.4786
174 -154.3081932455 0.216E-03 0.7138151125 0.0180058944 63308.3581
180 -154.3081669213 0.211E-03 0.7133765680 0.0180067315 64242.5114
181 -154.3081522034 0.210E-03 0.7132006668 0.0180053503 64445.9581
182 -154.3081703479 0.210E-03 0.7133793082 0.0180072489 66089.9493
========== ================= =========== =============== =============== =================
n_d = 8559424
Using pt2-matching weight in selection
# PT2 weight 1.628382 0.6141065
# Total weight 1.628382 1.441862
.. >>>>> [ RES MEM : 44.748203 GB ] [ VIRT MEM : 48.964970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187869.620934 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5970252
.. >>>>> [ RES MEM : 44.748203 GB ] [ VIRT MEM : 48.964970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187869.633874 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5970252
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.508924 0.6627238
# Total weight 1.508924 1.556011
* Correlation ratio 0.8492829196938917
Summary at N_det = 6052427
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.26263962 -154.20269031
# Excit. (au) 0.00000000 0.05994931
# Excit. (eV) 0.00000000 1.63130452
# PT2 -0.10213946 0.00019176 -0.10553364 0.00020820
# rPT2 -0.10039536 0.00018849 -0.10366618 0.00020452
#
# E+PT2 -154.36477908 0.00019176 -154.30822395 0.00020820
# E+rPT2 -154.36303498 0.00018849 -154.30635649 0.00020452
# Excit. (au) 0.00000000 0.00027120 0.05655514 0.00028306
# Excit. (eV) 0.00000000 0.00737961 1.53894423 0.00770243
# ============ ============================= =============================
N_det = 6052427
N_states = 2
N_sop = 555205
* State 1
< S^2 > = 5.110335263612911E-013
E = -154.262639621884
Variance = 0.689401558433621
PT norm = 0.131804234694927
PT2 = -0.102139462852015
rPT2 = -0.100395358907856
E+PT2 = -154.364779084736 +/- 1.917642359055984E-004
E+rPT2 = -154.363034980792 +/- 1.884897252428969E-004
* State 2
< S^2 > = 2.00000007028502
E = -154.202690309268
Variance = 0.713783733502032
PT norm = 0.134216997162435
PT2 = -0.105533639881640
rPT2 = -0.103666176405376
E+PT2 = -154.308223949150 +/- 2.082038201896823E-004
E+rPT2 = -154.306356485673 +/- 2.045195633947972E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.994931261562897E-002 1.63130452395765
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.655513558600370E-002 1.53894422653370
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.667849511812051E-002 1.54230101169162
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.887224271721
Vee = 148.759414985553
Vecp = 0.000000000000000E+000
T = 154.026598027669
State 2
---------
Vnn = 98.8385716366158
Ven = -555.167221197566
Vee = 148.191583367681
Vecp = 0.000000000000000E+000
T = 153.934375884001
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1364 -154.37971388
-0.2003 -154.38083228
-0.2456 -154.38101131
-0.2884 -154.38137372
-0.3499 -154.38237283
-0.4139 -154.38394104
-0.4754 -154.38539161
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1257 -154.36500119 0.01471269 0.40035271
-0.1713 -154.34652895 0.03430332 0.93344136
-0.2442 -154.33096945 0.05004186 1.36170890
-0.3204 -154.32547274 0.05590098 1.52114365
-0.3787 -154.32354821 0.05882461 1.60069993
-0.4245 -154.32275929 0.06118175 1.66484084
-0.4617 -154.32277293 0.06261868 1.70394161
=========== =================== =================== ===================
* Number of unique beta determinants 1319457
* Number of unique alpha determinants 1319457
.. >>>>> [ RES MEM : 52.036251 GB ] [ VIRT MEM : 58.934349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203456.589105 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 14611860
* Number of threads for diagonalization 72
* Memory(Gb) 25.39974025636911
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2626396225 0.000000 0.225E-02 -154.2026903106 2.000000 0.267E-02
2 -154.2732419948 0.000000 0.239E-03 -154.2153541526 2.000000 0.470E-03
3 -154.2735156032 0.000000 0.488E-04 -154.2157830174 2.000000 0.757E-04
4 -154.2735963882 0.000000 0.112E-04 -154.2161137247 2.000000 0.801E-04
5 -154.2736159251 0.000000 0.732E-06 -154.2162580094 2.000000 0.472E-05
6 -154.2736172255 0.000000 0.752E-07 -154.2162728896 2.000000 0.152E-05
7 -154.2736173981 0.000000 0.773E-08 -154.2162756274 2.000000 0.997E-07
8 -154.2736174142 0.000000 0.844E-09 -154.2162759049 2.000000 0.975E-08
9 -154.2736174162 0.000000 0.858E-10 -154.2162759252 2.000000 0.672E-09
10 -154.2736174164 0.000000 0.753E-11 -154.2162759270 2.000000 0.835E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 67.349689 GB ] [ VIRT MEM : 76.858067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359168.561309 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 53.197208 GB ] [ VIRT MEM : 60.091938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359170.337592 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2736174163521
* S^2 of state 1 0.5684928839191587E-11
* Energy of state 2 -154.2162759270322
* S^2 of state 2 1.999999959988418
* Saved determinants 14611860
Using pt2-matching weight in selection
# PT2 weight 1.508924 0.6627238
# Total weight 1.508924 1.630018
.. >>>>> [ RES MEM : 50.533222 GB ] [ VIRT MEM : 55.518879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359526.273045 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 14350798
.. >>>>> [ RES MEM : 50.533222 GB ] [ VIRT MEM : 55.518879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359526.304368 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 14350798
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2736174163521
* PT2 Energy denominator -154.2162759270322
.. >>>>> [ RES MEM : 54.004364 GB ] [ VIRT MEM : 59.008148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359542.454669 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5498920
.. >>>>> [ RES MEM : 54.004364 GB ] [ VIRT MEM : 59.008148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 359542.466287 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5498920
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7672321
* Number of fragmented tasks 72747
* Number of threads for PT2 26
* Memory (Gb) 114.9832884535194
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3718613474 0.723E-03 0.6773550834 0.0162349067 8394.7353
4 -154.3710429393 0.102E-02 0.6764170332 0.0160228680 9462.5122
5 -154.3699125768 0.143E-02 0.6676349172 0.0158463817 10537.1265
6 -154.3697385987 0.116E-02 0.6653893528 0.0158604629 12003.0365
7 -154.3687849106 0.139E-02 0.6593304625 0.0156896976 13221.7656
8 -154.3686531173 0.121E-02 0.6589951920 0.0156513259 14291.6554
9 -154.3689498044 0.111E-02 0.6604814044 0.0157102086 15495.1689
10 -154.3690581329 0.999E-03 0.6618499232 0.0157209864 17287.3777
12 -154.3684921497 0.942E-03 0.6584387991 0.0156138012 18145.2588
13 -154.3684883061 0.864E-03 0.6590601206 0.0156046698 18432.7696
14 -154.3686028654 0.807E-03 0.6605653288 0.0156088967 19892.3406
15 -154.3684063576 0.776E-03 0.6572902842 0.0156174897 20838.3003
17 -154.3683337698 0.705E-03 0.6550407417 0.0156325483 21762.9265
18 -154.3682513064 0.669E-03 0.6548603225 0.0156052573 22737.1598
19 -154.3685067018 0.659E-03 0.6558314544 0.0156620332 24101.7459
20 -154.3683864712 0.637E-03 0.6550847966 0.0156414809 25506.9027
22 -154.3681885085 0.611E-03 0.6541480577 0.0155919578 26332.1038
23 -154.3683810404 0.615E-03 0.6563871870 0.0156074880 27161.2355
24 -154.3683410740 0.590E-03 0.6561657580 0.0155997977 28022.0763
25 -154.3683034257 0.567E-03 0.6562343375 0.0155847608 28785.6808
26 -154.3681790476 0.559E-03 0.6549463697 0.0155752839 29252.4635
27 -154.3681447865 0.527E-03 0.6547522736 0.0155694052 30588.9797
28 -154.3680559238 0.515E-03 0.6543542300 0.0155471917 32360.1267
29 -154.3681929868 0.516E-03 0.6554338307 0.0155641490 33287.9145
30 -154.3683206360 0.515E-03 0.6565354969 0.0155788328 34712.4578
32 -154.3682724494 0.483E-03 0.6557414884 0.0155844123 35541.1861
33 -154.3683983240 0.485E-03 0.6569978622 0.0155933985 36147.7817
34 -154.3684225497 0.471E-03 0.6572022955 0.0155960732 36962.0898
35 -154.3685156459 0.467E-03 0.6579256861 0.0156099987 38952.0328
36 -154.3685754019 0.458E-03 0.6578861487 0.0156253644 40043.2988
39 -154.3684126889 0.448E-03 0.6560362746 0.0156147341 40431.6917
40 -154.3683203496 0.447E-03 0.6552879508 0.0156013414 40837.0835
41 -154.3682342765 0.444E-03 0.6548895525 0.0155824794 41710.5638
42 -154.3682588354 0.434E-03 0.6552178679 0.0155813169 42808.4273
43 -154.3682523297 0.424E-03 0.6552085772 0.0155800296 43282.7402
44 -154.3681531627 0.426E-03 0.6544327449 0.0155657951 44774.6239
46 -154.3681598800 0.407E-03 0.6546300906 0.0155636038 44874.9888
47 -154.3681727146 0.399E-03 0.6546929106 0.0155674130 45773.6520
48 -154.3681858642 0.384E-03 0.6548890661 0.0155681570 46264.9509
49 -154.3681706140 0.377E-03 0.6546166995 0.0155672703 46795.7214
50 -154.3682256157 0.373E-03 0.6550225680 0.0155744579 47562.0222
51 -154.3681446947 0.375E-03 0.6543783499 0.0155623808 48290.4852
52 -154.3681028347 0.370E-03 0.6538798601 0.0155591691 49114.6186
53 -154.3680518420 0.366E-03 0.6533083678 0.0155552729 49295.0123
54 -154.3679986380 0.363E-03 0.6529191251 0.0155465541 49929.8083
55 -154.3679906849 0.357E-03 0.6527976551 0.0155471703 50605.2584
56 -154.3679575684 0.352E-03 0.6522878235 0.0155464980 50920.0299
57 -154.3679556904 0.346E-03 0.6524193755 0.0155443461 51455.9497
58 -154.3679454961 0.340E-03 0.6522976361 0.0155432485 52002.5901
59 -154.3678083358 0.350E-03 0.6513595013 0.0155181531 52220.3634
60 -154.3677699363 0.347E-03 0.6512324765 0.0155069662 52878.6263
61 -154.3676822190 0.352E-03 0.6504497786 0.0154963324 53343.9998
62 -154.3677106633 0.348E-03 0.6507280418 0.0154979744 53616.9718
63 -154.3677481003 0.344E-03 0.6509158624 0.0155043867 54233.1041
64 -154.3677659824 0.339E-03 0.6511085960 0.0155064522 54657.4871
65 -154.3677855753 0.334E-03 0.6510726524 0.0155132297 55134.5983
67 -154.3677348416 0.328E-03 0.6507780198 0.0155027936 55977.8885
69 -154.3676977875 0.320E-03 0.6504813890 0.0154968764 56624.6004
70 -154.3676687195 0.317E-03 0.6503619534 0.0154888820 57000.8761
71 -154.3677743877 0.309E-03 0.6511027337 0.0155032610 57679.1242
72 -154.3677419866 0.307E-03 0.6507301576 0.0155012266 57719.0642
73 -154.3677428255 0.303E-03 0.6507168669 0.0155017759 58126.6204
74 -154.3677554723 0.299E-03 0.6507925636 0.0155044627 60655.3289
77 -154.3677511656 0.291E-03 0.6508205886 0.0155023072 60880.3953
78 -154.3677278319 0.289E-03 0.6504718684 0.0155021979 61433.3289
79 -154.3676907160 0.287E-03 0.6500439925 0.0154992423 61585.6428
80 -154.3676752211 0.284E-03 0.6498518337 0.0154980493 62416.5806
81 -154.3676676813 0.281E-03 0.6498841250 0.0154968828 62762.9874
82 -154.3676204986 0.281E-03 0.6494742069 0.0154906572 63245.1090
83 -154.3676329216 0.278E-03 0.6494259015 0.0154950280 63454.8811
84 -154.3676905820 0.281E-03 0.6498976773 0.0155038775 65544.2076
87 -154.3677492416 0.273E-03 0.6503437219 0.0155129792 66410.9618
88 -154.3677253454 0.271E-03 0.6500980667 0.0155107054 66859.0383
89 -154.3677573530 0.270E-03 0.6502565046 0.0155174767 68649.8487
93 -154.3676889206 0.252E-03 0.6499742964 0.0154982166 69812.3000
95 -154.3676043086 0.254E-03 0.6492867673 0.0154847846 69912.3060
96 -154.3676013646 0.251E-03 0.6493165930 0.0154837125 70242.2572
97 -154.3676003597 0.249E-03 0.6492208210 0.0154850933 71501.2325
98 -154.3675807243 0.247E-03 0.6490802781 0.0154809278 71950.8661
100 -154.3676203876 0.244E-03 0.6493407427 0.0154862899 73456.6324
104 -154.3675499701 0.243E-03 0.6485907876 0.0154794051 73682.5996
105 -154.3675484239 0.241E-03 0.6487111903 0.0154764745 75451.3307
109 -154.3675556773 0.224E-03 0.6489737730 0.0154739101 75673.5125
110 -154.3675634359 0.222E-03 0.6489594359 0.0154759868 77296.1923
113 -154.3675757855 0.216E-03 0.6493317626 0.0154739424 77674.6777
114 -154.3675639450 0.215E-03 0.6491809990 0.0154734642 78497.5771
115 -154.3675847047 0.214E-03 0.6492456564 0.0154784410 78672.1600
116 -154.3675990999 0.213E-03 0.6494168731 0.0154802715 78893.0892
118 -154.3676354566 0.211E-03 0.6497268209 0.0154848776 80276.3952
120 -154.3676660106 0.208E-03 0.6500259957 0.0154875031 80693.5615
122 -154.3676806146 0.205E-03 0.6500259045 0.0154917693 81307.1489
123 -154.3676759659 0.204E-03 0.6498869659 0.0154931180 82038.4073
124 -154.3676963840 0.203E-03 0.6499998338 0.0154973374 82605.8845
125 -154.3677268684 0.204E-03 0.6502004515 0.0155025360 83690.1375
126 -154.3677378275 0.202E-03 0.6504636534 0.0155022367 83870.9454
127 -154.3677241118 0.201E-03 0.6503881600 0.0155001613 84301.4049
128 -154.3677557559 0.196E-03 0.6506333364 0.0155042597 86249.5611
132 -154.3677633954 0.192E-03 0.6508342245 0.0155019062 86927.2184
135 -154.3677594725 0.189E-03 0.6508011735 0.0155003014 87155.1808
136 -154.3677484275 0.188E-03 0.6506662849 0.0155006020 87736.2974
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 57.696896 GB ] [ VIRT MEM : 62.701160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447754.517525 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 8851910
.. >>>>> [ RES MEM : 57.696896 GB ] [ VIRT MEM : 62.701160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447754.536111 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 8851910
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 14133569
* Number of fragmented tasks 202723
* Number of threads for PT2 25
* Memory (Gb) 110.7370641741902
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3114036762 0.129E-02 0.6657356963 0.0155883040 14148.6823
4 -154.3123150397 0.132E-02 0.6705576637 0.0157445091 16917.4751
5 -154.3120261680 0.101E-02 0.6679067678 0.0157144453 17953.3558
6 -154.3120255148 0.811E-03 0.6671566964 0.0157497583 19478.2079
7 -154.3116820748 0.768E-03 0.6650791390 0.0156921042 21340.5926
8 -154.3115512380 0.664E-03 0.6640295415 0.0156725236 22555.9622
9 -154.3116169167 0.587E-03 0.6645920937 0.0156881520 25297.1010
11 -154.3113555057 0.521E-03 0.6635039338 0.0156243179 25793.2306
12 -154.3113618429 0.467E-03 0.6635690968 0.0156274540 27076.8155
13 -154.3114202945 0.433E-03 0.6631662178 0.0156517633 27990.8346
14 -154.3115745590 0.430E-03 0.6644072200 0.0156768760 29295.4593
15 -154.3117891193 0.455E-03 0.6665715994 0.0157056884 30432.6832
16 -154.3117188927 0.431E-03 0.6651151169 0.0157143081 31313.3535
17 -154.3116695228 0.408E-03 0.6642625236 0.0157154265 31805.8919
18 -154.3117155141 0.387E-03 0.6648659667 0.0157112987 33385.2635
19 -154.3117829440 0.372E-03 0.6652805736 0.0157175366 34289.5459
20 -154.3120835062 0.466E-03 0.6672168864 0.0157723120 35917.2510
21 -154.3122886482 0.489E-03 0.6692503741 0.0157914666 36135.5056
22 -154.3120527971 0.524E-03 0.6675517729 0.0157581719 37536.8002
23 -154.3120889201 0.502E-03 0.6679519310 0.0157619420 38403.6284
24 -154.3121397812 0.483E-03 0.6684129892 0.0157702710 40364.5815
25 -154.3120302383 0.476E-03 0.6674231903 0.0157536727 40520.6488
26 -154.3121141042 0.452E-03 0.6677782056 0.0157771296 42191.3314
27 -154.3121493486 0.437E-03 0.6679852309 0.0157828125 42741.9250
28 -154.3123306708 0.459E-03 0.6694573262 0.0158076078 45721.2857
30 -154.3125158373 0.450E-03 0.6707386091 0.0158355272 47335.0575
31 -154.3124972023 0.436E-03 0.6708775222 0.0158317569 48456.7412
32 -154.3126513652 0.449E-03 0.6719189945 0.0158587831 49412.0377
33 -154.3127558924 0.448E-03 0.6724528357 0.0158795050 50560.2447
34 -154.3126688380 0.443E-03 0.6722123591 0.0158597487 52174.6471
35 -154.3126027871 0.435E-03 0.6717122001 0.0158512205 52714.2559
36 -154.3125123918 0.431E-03 0.6707875138 0.0158392017 55373.3608
39 -154.3125058348 0.415E-03 0.6698188567 0.0158602319 56042.0597
40 -154.3124682053 0.406E-03 0.6697081719 0.0158488647 57202.9737
41 -154.3123951416 0.403E-03 0.6692971177 0.0158356746 58396.1066
42 -154.3122611007 0.415E-03 0.6682521319 0.0158156188 60035.1354
43 -154.3121590804 0.418E-03 0.6677860003 0.0157954538 60498.8576
44 -154.3121630125 0.409E-03 0.6678722167 0.0157931287 61133.8544
45 -154.3121102253 0.403E-03 0.6671168415 0.0157898478 61775.0796
46 -154.3121084674 0.394E-03 0.6670102037 0.0157918427 63015.9075
47 -154.3120636391 0.380E-03 0.6668734244 0.0157812264 63407.8431
48 -154.3121075950 0.375E-03 0.6672447644 0.0157874024 64168.5439
49 -154.3121001048 0.367E-03 0.6673108907 0.0157846649 65053.7206
50 -154.3121253138 0.360E-03 0.6677833581 0.0157874715 66342.3191
51 -154.3122103008 0.363E-03 0.6683445659 0.0157994619 67065.3309
52 -154.3121002487 0.373E-03 0.6675472683 0.0157822810 68792.9265
53 -154.3120765989 0.367E-03 0.6671830545 0.0157814444 68861.8025
54 -154.3121301059 0.364E-03 0.6678278135 0.0157835202 69555.6508
55 -154.3122007370 0.364E-03 0.6685550890 0.0157890757 70871.5853
56 -154.3122896640 0.369E-03 0.6696178261 0.0157966013 71533.8094
57 -154.3122797642 0.362E-03 0.6695063228 0.0157967648 71544.0975
58 -154.3123853009 0.371E-03 0.6703206788 0.0158119468 73309.1364
59 -154.3123712582 0.365E-03 0.6700771399 0.0158111089 73966.2674
60 -154.3123974144 0.360E-03 0.6702134837 0.0158144567 73967.6428
61 -154.3123842677 0.354E-03 0.6699891304 0.0158145749 75149.3794
62 -154.3125025054 0.352E-03 0.6704090533 0.0158421259 75322.8376
63 -154.3124921964 0.346E-03 0.6703513740 0.0158404262 76413.9117
64 -154.3124403666 0.345E-03 0.6699090494 0.0158326798 76816.1540
65 -154.3124161799 0.340E-03 0.6695341964 0.0158319432 77195.7529
66 -154.3124002435 0.335E-03 0.6694831405 0.0158267089 77304.2437
67 -154.3124286252 0.331E-03 0.6695245526 0.0158327038 78657.0550
68 -154.3124772853 0.330E-03 0.6699593091 0.0158382530 79721.6185
69 -154.3124373370 0.328E-03 0.6696430945 0.0158326807 80524.5165
70 -154.3124930656 0.328E-03 0.6700353023 0.0158414008 80803.5334
71 -154.3124135242 0.333E-03 0.6694310375 0.0158296088 81746.8674
72 -154.3124596000 0.331E-03 0.6696662637 0.0158376574 82594.1570
73 -154.3124657552 0.327E-03 0.6694964507 0.0158435462 82992.1832
74 -154.3124713005 0.323E-03 0.6697492668 0.0158398412 84501.1618
75 -154.3124949558 0.319E-03 0.6699098925 0.0158442010 86204.9045
76 -154.3124536533 0.318E-03 0.6695721322 0.0158392651 86801.3160
78 -154.3123991126 0.313E-03 0.6691667811 0.0158308066 87264.7396
79 -154.3123394869 0.314E-03 0.6687574755 0.0158215318 87488.2707
80 -154.3123716848 0.312E-03 0.6689070090 0.0158286034 89432.5175
82 -154.3124056065 0.306E-03 0.6687701652 0.0158416727 90168.4220
83 -154.3123977150 0.303E-03 0.6685761985 0.0158440297 90663.6630
84 -154.3124322321 0.301E-03 0.6689433284 0.0158468816 91901.3044
85 -154.3124116166 0.298E-03 0.6687899290 0.0158428979 92793.1468
86 -154.3123899978 0.295E-03 0.6687013279 0.0158385528 93832.9019
87 -154.3123800447 0.287E-03 0.6686807452 0.0158330722 94371.0695
88 -154.3123870383 0.283E-03 0.6686075529 0.0158372086 94588.5210
89 -154.3123657934 0.281E-03 0.6682628554 0.0158372512 95256.8256
90 -154.3123606421 0.278E-03 0.6682509539 0.0158355557 96079.8567
91 -154.3123571816 0.275E-03 0.6682067495 0.0158359322 97724.2629
93 -154.3124028321 0.271E-03 0.6684858543 0.0158428599 98489.7635
94 -154.3124034140 0.268E-03 0.6684733685 0.0158429196 98745.7733
95 -154.3123857719 0.266E-03 0.6682075897 0.0158424272 99298.7671
96 -154.3123900668 0.263E-03 0.6681997886 0.0158434529 **********
97 -154.3123650934 0.261E-03 0.6679499225 0.0158406978 **********
98 -154.3123442480 0.260E-03 0.6676726566 0.0158402518 **********
100 -154.3123734080 0.255E-03 0.6678457923 0.0158459827 **********
101 -154.3123639672 0.253E-03 0.6677762670 0.0158456529 **********
103 -154.3123354759 0.252E-03 0.6674838393 0.0158412564 **********
104 -154.3122956848 0.253E-03 0.6672298499 0.0158335051 **********
105 -154.3123253245 0.252E-03 0.6673971624 0.0158398293 **********
108 -154.3123475285 0.251E-03 0.6674571308 0.0158445642 **********
109 -154.3123586342 0.249E-03 0.6675611844 0.0158460060 **********
110 -154.3123721851 0.247E-03 0.6676329112 0.0158492857 **********
111 -154.3123528889 0.246E-03 0.6674628015 0.0158471574 **********
112 -154.3123504942 0.243E-03 0.6674528282 0.0158469473 **********
113 -154.3123647602 0.242E-03 0.6673945951 0.0158520307 **********
114 -154.3123613868 0.240E-03 0.6673149100 0.0158539982 **********
115 -154.3123930300 0.240E-03 0.6675826513 0.0158569999 **********
117 -154.3124408836 0.238E-03 0.6678626158 0.0158647628 **********
118 -154.3124284541 0.228E-03 0.6677133318 0.0158673615 **********
119 -154.3124384157 0.226E-03 0.6679574466 0.0158673435 **********
120 -154.3124554610 0.225E-03 0.6681173077 0.0158681402 **********
122 -154.3124083843 0.224E-03 0.6677143725 0.0158620676 **********
123 -154.3123844744 0.223E-03 0.6675502061 0.0158581162 **********
124 -154.3123616596 0.222E-03 0.6674833823 0.0158518614 **********
125 -154.3123780296 0.221E-03 0.6676464130 0.0158527479 **********
126 -154.3124003755 0.221E-03 0.6677795897 0.0158558072 **********
128 -154.3123879174 0.217E-03 0.6678227121 0.0158504787 **********
129 -154.3123506572 0.219E-03 0.6675113138 0.0158455131 **********
131 -154.3124103739 0.220E-03 0.6680258282 0.0158526178 **********
134 -154.3124354706 0.217E-03 0.6681914791 0.0158559155 **********
135 -154.3124204652 0.215E-03 0.6681417840 0.0158526779 **********
136 -154.3124337486 0.214E-03 0.6682728465 0.0158538950 **********
137 -154.3124208604 0.213E-03 0.6680850728 0.0158534006 **********
141 -154.3124219373 0.213E-03 0.6680337823 0.0158535396 **********
142 -154.3124271022 0.211E-03 0.6680630956 0.0158543255 **********
143 -154.3124141188 0.210E-03 0.6679335880 0.0158524781 **********
145 -154.3124357997 0.208E-03 0.6680138711 0.0158580537 **********
146 -154.3124235736 0.207E-03 0.6678855340 0.0158564362 **********
147 -154.3123862694 0.205E-03 0.6678035206 0.0158476683 **********
148 -154.3123899303 0.204E-03 0.6677936412 0.0158482002 **********
150 -154.3124076782 0.204E-03 0.6679327287 0.0158505257 **********
151 -154.3123945567 0.203E-03 0.6677865069 0.0158490404 **********
152 -154.3124208362 0.203E-03 0.6679445795 0.0158532561 **********
153 -154.3124074647 0.203E-03 0.6678405866 0.0158518417 **********
154 -154.3123925258 0.202E-03 0.6677194874 0.0158493059 **********
155 -154.3123735529 0.201E-03 0.6675455524 0.0158471755 **********
156 -154.3123777433 0.200E-03 0.6676060976 0.0158484044 **********
157 -154.3123622836 0.199E-03 0.6675176966 0.0158462994 **********
158 -154.3123849509 0.200E-03 0.6676666539 0.0158494154 **********
159 -154.3123866701 0.198E-03 0.6676740884 0.0158495454 **********
160 -154.3124057248 0.198E-03 0.6678662408 0.0158511305 **********
163 -154.3124010187 0.195E-03 0.6678245421 0.0158501003 **********
164 -154.3124099655 0.194E-03 0.6679157168 0.0158505559 **********
165 -154.3124215318 0.193E-03 0.6680665796 0.0158508269 **********
167 -154.3124252210 0.192E-03 0.6681038328 0.0158503059 **********
168 -154.3123893864 0.194E-03 0.6678848720 0.0158441337 **********
169 -154.3123807943 0.193E-03 0.6678128986 0.0158428921 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.508924 0.6627238
# Total weight 1.508924 1.630018
.. >>>>> [ RES MEM : 57.017559 GB ] [ VIRT MEM : 61.294502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 597187.348424 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 14350798
.. >>>>> [ RES MEM : 57.017559 GB ] [ VIRT MEM : 61.294502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 597187.379583 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 14350798
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.059809 0.9435664
# Total weight 1.059809 2.320772
Summary at N_det = 14611860
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.27361742 -154.21627593
# Excit. (au) 0.00000000 0.05734149
# Excit. (eV) 0.00000000 1.56034201
# PT2 -0.09413101 0.00018804 -0.09610487 0.00019286
# rPT2 -0.09269420 0.00018517 -0.09460603 0.00018985
#
# E+PT2 -154.36774843 0.00018804 -154.31238079 0.00019286
# E+rPT2 -154.36631161 0.00018517 -154.31088196 0.00018985
# Excit. (au) 0.00000000 0.00026593 0.05536763 0.00026935
# Excit. (eV) 0.00000000 0.00723621 1.50663063 0.00732951
# ============ ============================= =============================
N_det = 14611860
N_states = 2
N_sop = 1107227
* State 1
< S^2 > = 5.684928839191587E-012
E = -154.273617416352
Variance = 0.650666284887619
PT norm = 0.124501413554297
PT2 = -9.413101118543298E-002
rPT2 = -9.269419535761464E-002
E+PT2 = -154.367748427538 +/- 1.880379096659726E-004
E+rPT2 = -154.366311611710 +/- 1.851676988668374E-004
* State 2
< S^2 > = 1.99999995998842
E = -154.216275927032
Variance = 0.667812898575500
PT norm = 0.125868550768417
PT2 = -9.610486728799814E-002
rPT2 = -9.460603410033532E-002
E+PT2 = -154.312380794320 +/- 1.928561544080302E-004
E+rPT2 = -154.310881961133 +/- 1.898484065922452E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.734148931992422E-002 1.56034200988778
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.536763321735907E-002 1.50663062856802
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.542965057719584E-002 1.50831820754518
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.904762920685
Vee = 148.747679496551
Vecp = 0.000000000000000E+000
T = 154.044894371167
State 2
---------
Vnn = 98.8385716366158
Ven = -555.369712910347
Vee = 148.327363231808
Vecp = 0.000000000000000E+000
T = 153.987502114891
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1004 -154.40575041
-0.1364 -154.38383632
-0.2003 -154.38257774
-0.2456 -154.38231835
-0.2884 -154.38238731
-0.3499 -154.38298755
-0.4139 -154.38411914
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1037 -154.35813699 0.04761342 1.29562777
-0.1257 -154.36310427 0.02073205 0.56414801
-0.1713 -154.34952285 0.03305489 0.89946967
-0.2442 -154.33548252 0.04683583 1.27446839
-0.3204 -154.32977189 0.05261542 1.43173918
-0.3787 -154.32752430 0.05546325 1.50923246
-0.4245 -154.32646525 0.05765389 1.56884284
=========== =================== =================== ===================
Wall time: 165:57:40
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