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CBD/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 06/03/2021 18:54:46
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.1.108:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000897 s ] [ CPU TIME: 0.139136 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002833 s ] [ CPU TIME: 0.251723 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020787 s ] [ CPU TIME: 1.300608 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033224 s ] [ CPU TIME: 2.020852 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034473 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060110 s ] [ CPU TIME: 3.565303 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034531 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063469 s ] [ CPU TIME: 3.768553 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034561 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070417 s ] [ CPU TIME: 4.099864 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034679 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077037 s ] [ CPU TIME: 4.422250 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034946 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081661 s ] [ CPU TIME: 4.723590 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034946 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082840 s ] [ CPU TIME: 4.804767 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036430 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.240893 s ] [ CPU TIME: 14.379436 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036606 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.244239 s ] [ CPU TIME: 14.602362 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.251717 s ] [ CPU TIME: 15.100634 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.254350 s ] [ CPU TIME: 15.276253 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 7876.45401400000 s
wall time : 125.570033073425 s ( x 62.7255868396113 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.374115 GB ] [ VIRT MEM : 12.871319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.817643 s ] [ CPU TIME: 7883.420830 s ] <<<<< ..
Buffers : 527.9827 MB / core
26.56250 % in 130.063897132874 s 13927.9359283447 MB
45.62500 % in 205.318302154541 s 13928.1070175171 MB
64.68750 % in 274.344343185425 s 13927.7940025330 MB
87.50000 % in 324.708045005798 s 13925.4063072205 MB
Molecular integrals provided:
Size of MO map 13923.2536163330 MB
Number of MO integrals: 729232996
cpu time : 24506.9480420000 s
wall time : 366.234067201614 s ( x 66.9160797335349 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 25.440758 GB ] [ VIRT MEM : 31.971546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.910078 s ] [ CPU TIME: 32389.693930 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 25.440758 GB ] [ VIRT MEM : 31.971546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.911691 s ] [ CPU TIME: 32389.800610 s ] <<<<< ..
* Number of determinants 5241
* Dimension of the psi arrays 100000
Read psi_coef 5241 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 25.440815 GB ] [ VIRT MEM : 31.971546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.949767 s ] [ CPU TIME: 32391.748015 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 25.440815 GB ] [ VIRT MEM : 31.971546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.950350 s ] [ CPU TIME: 32391.788384 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 25.448307 GB ] [ VIRT MEM : 31.979004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.084414 s ] [ CPU TIME: 32397.678182 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.448387 GB ] [ VIRT MEM : 31.979172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.136138 s ] [ CPU TIME: 32401.164174 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 25.448387 GB ] [ VIRT MEM : 31.979172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.136755 s ] [ CPU TIME: 32401.206628 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.138646 s ] [ CPU TIME: 32401.336090 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.141500 s ] [ CPU TIME: 32401.524975 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.142098 s ] [ CPU TIME: 32401.566149 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.143673 s ] [ CPU TIME: 32401.673053 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 25.448635 GB ] [ VIRT MEM : 31.986629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.144299 s ] [ CPU TIME: 32401.716595 s ] <<<<< ..
* Number of unique alpha determinants 2621
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 25.449852 GB ] [ VIRT MEM : 32.009026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.164683 s ] [ CPU TIME: 32403.103977 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 25.449852 GB ] [ VIRT MEM : 32.009026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.166344 s ] [ CPU TIME: 32403.217098 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 25.451214 GB ] [ VIRT MEM : 32.075245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.211216 s ] [ CPU TIME: 32405.267939 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 25.451214 GB ] [ VIRT MEM : 32.075245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.211913 s ] [ CPU TIME: 32405.315605 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 25.451214 GB ] [ VIRT MEM : 32.075245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.234748 s ] [ CPU TIME: 32406.884088 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 25.451214 GB ] [ VIRT MEM : 32.075245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.236342 s ] [ CPU TIME: 32406.993583 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.353392 s ] [ CPU TIME: 35179.968753 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.354035 s ] [ CPU TIME: 35180.014821 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.354664 s ] [ CPU TIME: 35180.058608 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.367746 s ] [ CPU TIME: 35180.972712 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.368019 s ] [ CPU TIME: 35180.992470 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 27.634140 GB ] [ VIRT MEM : 34.263729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.368628 s ] [ CPU TIME: 35181.034808 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.378630 s ] [ CPU TIME: 35181.740903 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.379259 s ] [ CPU TIME: 35181.786249 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.381363 s ] [ CPU TIME: 35181.934169 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.402449 s ] [ CPU TIME: 35183.406788 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.403841 s ] [ CPU TIME: 35183.504319 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 27.641560 GB ] [ VIRT MEM : 34.271191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.404729 s ] [ CPU TIME: 35183.567108 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.641792 GB ] [ VIRT MEM : 34.271191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.405603 s ] [ CPU TIME: 35183.628822 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.641792 GB ] [ VIRT MEM : 34.271191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.406255 s ] [ CPU TIME: 35183.674275 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.641792 GB ] [ VIRT MEM : 34.271191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.406546 s ] [ CPU TIME: 35183.695090 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 -153.6767064597 0.000000 0.305E-10 -153.6408207237 0.000000 0.726E-10
2 -153.6767064597 0.000000 0.182E-10 -153.6408207238 0.000000 0.115E-09
3 -153.6767064597 0.000000 0.774E-11 -153.6408207238 0.000000 0.291E-09
4 -153.6767064597 0.000000 0.326E-11 -153.6408207238 0.000000 0.227E-09
5 -153.6767064597 0.000000 0.360E-11 -153.6408207238 0.000000 0.718E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 27.644547 GB ] [ VIRT MEM : 34.280342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.745429 s ] [ CPU TIME: 35350.306845 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.644547 GB ] [ VIRT MEM : 34.280342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.746592 s ] [ CPU TIME: 35350.390279 s ] <<<<< ..
* Energy of state 1 -153.6767064597011
* S^2 of state 1 0.1044613331867323E-10
* Energy of state 2 -153.6408207237780
* S^2 of state 2 0.1147755442071676E-10
* Saved determinants 5241
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.083478 s ] [ CPU TIME: 35365.903590 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.991623 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.084363 s ] [ CPU TIME: 35365.966895 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.087001 s ] [ CPU TIME: 35366.156250 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.087292 s ] [ CPU TIME: 35366.177681 s ] <<<<< ..
* Number of generators 1520
.. >>>>> [ RES MEM : 27.645714 GB ] [ VIRT MEM : 34.281418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.087565 s ] [ CPU TIME: 35366.197372 s ] <<<<< ..
* Number of selectors 1520
* Number of comb teeth 3
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6767064597011
* PT2 Energy denominator -153.6408207237780
.. >>>>> [ RES MEM : 27.653263 GB ] [ VIRT MEM : 34.296333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.112790 s ] [ CPU TIME: 35368.002156 s ] <<<<< ..
* Number of generators 700
.. >>>>> [ RES MEM : 27.653263 GB ] [ VIRT MEM : 34.296333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.113064 s ] [ CPU TIME: 35368.022417 s ] <<<<< ..
* Number of selectors 700
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 700
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079361937940121
========== ================= =========== =============== =============== =================
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 : 27.655243 GB ] [ VIRT MEM : 34.304054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.180079 s ] [ CPU TIME: 35372.061598 s ] <<<<< ..
3 -154.3857394352 0.248 2.2497688983 0.3487426163 99.4765
10 -154.5286456600 0.673E-01 2.4027299117 0.4463400013 103.5289
341 -154.5956340957 0.395E-02 2.4729624442 0.4985775279 104.7068
343 -154.5956467638 0.394E-02 2.4729760095 0.4985809684 105.9230
359 -154.5951256632 0.381E-02 2.4725327978 0.4977491639 106.9556
365 -154.5957769499 0.377E-02 2.4731154151 0.4986163259 108.4616
380 -154.5954196357 0.366E-02 2.4728141330 0.4980301841 110.2060
381 -154.5955713298 0.365E-02 2.4729493153 0.4982352715 111.9466
387 -154.5956059862 0.361E-02 2.4729855876 0.4982497259 114.4023
403 -154.5965182973 0.352E-02 2.4738070042 0.4994325822 115.5554
405 -154.5967982814 0.350E-02 2.4740564441 0.4998115250 117.0458
431 -154.5973733433 0.336E-02 2.4745858225 0.5004873047 118.6787
440 -154.5975081350 0.331E-02 2.4747116344 0.5006353124 120.1416
443 -154.5973850813 0.329E-02 2.4746048669 0.5004515560 121.7846
459 -154.5978826391 0.322E-02 2.4750559846 0.5010778305 123.2106
465 -154.5976433432 0.319E-02 2.4748481091 0.5007219955 124.3906
473 -154.5976461056 0.315E-02 2.4748555640 0.5006957052 126.9577
501 -154.5985398442 0.303E-02 2.4756626906 0.5018398564 128.7306
503 -154.5983166172 0.302E-02 2.4754662551 0.5015230644 129.9969
521 -154.5978735987 0.295E-02 2.4750836992 0.5008505072 131.6071
533 -154.5972483576 0.291E-02 2.4745363893 0.4999458158 133.0256
541 -154.5972566136 0.288E-02 2.4745475167 0.4999343077 134.1806
545 -154.5974639843 0.287E-02 2.4747328834 0.5002112524 135.8226
561 -154.5980663611 0.281E-02 2.4752731226 0.5010050255 136.9259
571 -154.5978677381 0.278E-02 2.4751016657 0.5007031406 138.4405
575 -154.5978673133 0.277E-02 2.4751029680 0.5006924585 139.5609
595 -154.5976790282 0.271E-02 2.4749444113 0.5003823755 140.5806
604 -154.5977726659 0.268E-02 2.4750307190 0.5004917592 141.6992
616 -154.5979532257 0.265E-02 2.4751949355 0.5007159665 143.0576
619 -154.5978630027 0.264E-02 2.4751161828 0.5005840665 144.9724
635 -154.5973380394 0.260E-02 2.4746572613 0.4998208080 146.0159
658 -154.5974386274 0.254E-02 2.4747538523 0.4999149975 147.3867
672 -154.5977761069 0.250E-02 2.4750568421 0.5003577650 148.7895
686 -154.5977767306 0.247E-02 2.4750615775 0.5003334755 149.8586
688 -154.5977768176 0.247E-02 2.4750622383 0.5003300863 151.1090
699 -154.5964412993 0.00 2.4747214946 0.4979292866 151.5998
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.813538 GB ] [ VIRT MEM : 34.424980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 685.756684 s ] [ CPU TIME: 46234.209499 s ] <<<<< ..
* Number of generators 821
.. >>>>> [ RES MEM : 27.813538 GB ] [ VIRT MEM : 34.424980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 685.756979 s ] [ CPU TIME: 46234.232014 s ] <<<<< ..
* Number of selectors 821
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 821
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079421753808856
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2900711473 0.240 2.0715646163 0.2872650126 822.6332
820 -154.4959882748 0.00 2.4126506568 0.4079413368 822.6511
========== ================= =========== =============== =============== =================
n_d = 7411
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.991623 1.000000
.. >>>>> [ RES MEM : 27.819756 GB ] [ VIRT MEM : 34.430939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1508.450446 s ] [ CPU TIME: 105291.896818 s ] <<<<< ..
* Number of generators 1520
.. >>>>> [ RES MEM : 27.819756 GB ] [ VIRT MEM : 34.430939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1508.450754 s ] [ CPU TIME: 105291.919133 s ] <<<<< ..
* Number of selectors 1520
* Number of comb teeth 3
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.021902 0.9785674
# Total weight 2.035244 0.9785674
* Correlation ratio 0.5719358746335769E-01
Summary at N_det = 5241
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.67670646 -153.64082072
# Excit. (au) 0.00000000 0.03588574
# Excit. (eV) 0.00000000 0.97650099
# PT2 -0.91973484 0.00000000 -0.85516755 0.00000000
# rPT2 -0.61400418 0.00000000 -0.60738862 0.00000000
#
# E+PT2 -154.59644130 0.00000000 -154.49598827 0.00000000
# E+rPT2 -154.29071064 0.00000000 -154.24820935 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.10045302 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.73346709 0.00000000
# ============ ============================= =============================
N_det = 5241
N_states = 2
N_sop = 2621
* State 1
< S^2 > = 1.044613331867323E-011
E = -153.676706459701
Variance = 2.47472149458230
PT norm = 0.705641046557521
PT2 = -0.919734839635785
rPT2 = -0.614004177547999
E+PT2 = -154.596441299337 +/- 0.000000000000000E+000
E+rPT2 = -154.290710637249 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.147755442071676E-011
E = -153.640820723778
Variance = 2.41265065684588
PT norm = 0.638702854884170
PT2 = -0.855167551054858
rPT2 = -0.607388623858372
E+PT2 = -154.495988274833 +/- 0.000000000000000E+000
E+rPT2 = -154.248209347636 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 3.588573592315925E-002 0.976500993970321
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.100453024504087 2.73346709359974
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.250128961277255E-002 1.15651944942026
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 27.819756 GB ] [ VIRT MEM : 34.430939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1508.469011 s ] [ CPU TIME: 105293.210268 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.790056378930
Vee = 150.013433096653
Vecp = 0.000000000000000E+000
T = 153.650097215531
State 2
---------
Vnn = 99.4498196070447
Ven = -556.000547490616
Vee = 149.566517915387
Vecp = 0.000000000000000E+000
T = 153.343389244406
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.897507 GB ] [ VIRT MEM : 34.509735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1508.544590 s ] [ CPU TIME: 105298.484768 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.897507 GB ] [ VIRT MEM : 34.509735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1508.547532 s ] [ CPU TIME: 105298.682928 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.897507 GB ] [ VIRT MEM : 34.509735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1508.550156 s ] [ CPU TIME: 105298.861370 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 27.897507 GB ] [ VIRT MEM : 34.509735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1508.565632 s ] [ CPU TIME: 105299.926643 s ] <<<<< ..
* Number of unique alpha determinants 4023
* Number of unique beta determinants 4023
.. >>>>> [ RES MEM : 27.863106 GB ] [ VIRT MEM : 34.471962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1509.063962 s ] [ CPU TIME: 105335.706169 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 12656
* Number of threads for diagonalization 72
* Memory(Gb) 0.3526949882507324E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6767568691 0.000032 0.346E+00 -153.6408552419 0.000022 0.255E+00
2 -153.9475964619 0.002376 0.183E-01 -153.8942674475 0.000059 0.190E-01
3 -153.9675295508 0.000411 0.590E-03 -153.9104550111 0.000012 0.620E-03
4 -153.9685248321 0.000031 0.407E-04 -153.9113916150 0.000017 0.601E-04
5 -153.9685980196 0.000001 0.760E-05 -153.9114788050 0.000007 0.144E-04
6 -153.9686121851 0.000000 0.363E-05 -153.9115001717 0.000004 0.619E-05
7 -153.9686210353 0.000001 0.131E-05 -153.9115113035 0.000001 0.208E-05
8 -153.9686234323 0.000000 0.425E-06 -153.9115156504 0.000000 0.722E-06
9 -153.9686241715 0.000000 0.108E-06 -153.9115171592 0.000000 0.319E-06
10 -153.9686243908 0.000000 0.422E-07 -153.9115177718 0.000000 0.139E-06
11 -153.9686244732 0.000000 0.168E-07 -153.9115180564 0.000000 0.408E-07
12 -153.9686245059 0.000000 0.605E-08 -153.9115181455 0.000000 0.140E-07
13 -153.9686245163 0.000000 0.195E-08 -153.9115181734 0.000000 0.540E-08
14 -153.9686245201 0.000000 0.621E-09 -153.9115181851 0.000000 0.157E-08
1 -153.9686245201 0.000000 0.621E-09 -153.9115181851 0.000000 0.157E-08
2 -153.9686245210 0.000000 0.225E-09 -153.9115181876 0.000000 0.493E-09
3 -153.9686245216 0.000000 0.124E-09 -153.9115181889 0.000000 0.245E-09
4 -153.9686245218 0.000000 0.398E-10 -153.9115181894 0.000000 0.958E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 27.878849 GB ] [ VIRT MEM : 34.481514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1517.963134 s ] [ CPU TIME: 105973.980253 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.870495 GB ] [ VIRT MEM : 34.473015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1517.964777 s ] [ CPU TIME: 105974.098967 s ] <<<<< ..
* Energy of state 1 -153.9686245218138
* S^2 of state 1 0.9479324336885743E-11
* Energy of state 2 -153.9115181894150
* S^2 of state 2 0.1829572676961248E-10
* Saved determinants 12656
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.021902 0.9785674
# Total weight 2.075219 0.9785674
.. >>>>> [ RES MEM : 27.870243 GB ] [ VIRT MEM : 34.470367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1518.557295 s ] [ CPU TIME: 105998.007390 s ] <<<<< ..
* Number of generators 8883
.. >>>>> [ RES MEM : 27.870243 GB ] [ VIRT MEM : 34.470367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1518.557601 s ] [ CPU TIME: 105998.030050 s ] <<<<< ..
* Number of selectors 8883
* Number of comb teeth 94
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9686245218138
* PT2 Energy denominator -153.9115181894150
.. >>>>> [ RES MEM : 27.877655 GB ] [ VIRT MEM : 34.478828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1518.573638 s ] [ CPU TIME: 105999.179173 s ] <<<<< ..
* Number of generators 6112
.. >>>>> [ RES MEM : 27.877655 GB ] [ VIRT MEM : 34.478828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1518.573933 s ] [ CPU TIME: 105999.202101 s ] <<<<< ..
* Number of selectors 6112
* Number of comb teeth 75
* pt2_n_tasks_max 1
* Number of tasks 6112
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3866633483767509
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4002756137 0.112E-02 1.7690872353 0.1200527190 264.5027
15 -154.4001597696 0.239E-03 1.7669035949 0.1200925857 269.2376
25 -154.4003624505 0.151E-03 1.7678837037 0.1201358483 290.8554
27 -154.4003025860 0.140E-03 1.7676770524 0.1201188563 334.6542
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 28.188068 GB ] [ VIRT MEM : 34.706623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1853.295250 s ] [ CPU TIME: 130000.327660 s ] <<<<< ..
* Number of generators 2774
.. >>>>> [ RES MEM : 28.188068 GB ] [ VIRT MEM : 34.706623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1853.295539 s ] [ CPU TIME: 130000.348991 s ] <<<<< ..
* Number of selectors 2774
* Number of comb teeth 66
* pt2_n_tasks_max 1
* Number of tasks 2774
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3864980674535036
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3424558560 0.878E-03 1.7566994538 0.1210197398 953.4924
1188 -154.3424310740 0.00 1.7568997428 0.1210104463 953.5171
========== ================= =========== =============== =============== =================
n_d = 17898
Using pt2-matching weight in selection
# PT2 weight 1.021902 0.9785674
# Total weight 2.075219 0.9785674
.. >>>>> [ RES MEM : 28.191849 GB ] [ VIRT MEM : 34.706623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2806.898469 s ] [ CPU TIME: 198389.362876 s ] <<<<< ..
* Number of generators 8883
.. >>>>> [ RES MEM : 28.191849 GB ] [ VIRT MEM : 34.706623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2806.898786 s ] [ CPU TIME: 198389.385666 s ] <<<<< ..
* Number of selectors 8883
* Number of comb teeth 94
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.027168 0.9735509
# Total weight 2.085912 0.9735509
* Correlation ratio 0.4606603062556660
Summary at N_det = 12656
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.96862452 -153.91151819
# Excit. (au) 0.00000000 0.05710633
# Excit. (eV) 0.00000000 1.55394306
# PT2 -0.43167806 0.00013976 -0.43091288 0.00000000
# rPT2 -0.38538595 0.00012478 -0.38439685 0.00000000
#
# E+PT2 -154.40030259 0.00013976 -154.34243107 0.00000000
# E+rPT2 -154.35401047 0.00012478 -154.29591504 0.00000000
# Excit. (au) 0.00000000 0.00019765 0.05787151 0.00013976
# Excit. (eV) 0.00000000 0.00537846 1.57476467 0.00380314
# ============ ============================= =============================
N_det = 12656
N_states = 2
N_sop = 3667
* State 1
< S^2 > = 9.479324336885743E-012
E = -153.968624521814
Variance = 1.76767705243155
PT norm = 0.346581673277721
PT2 = -0.431678064221955
rPT2 = -0.385385945261548
E+PT2 = -154.400302586036 +/- 1.397628677346277E-004
E+rPT2 = -154.354010467075 +/- 1.247750334301901E-004
* State 2
< S^2 > = 1.829572676961248E-011
E = -153.911518189415
Variance = 1.75689974283989
PT norm = 0.347865557741595
PT2 = -0.430912884575590
rPT2 = -0.384396850191834
E+PT2 = -154.342431073991 +/- 0.000000000000000E+000
E+rPT2 = -154.295915039607 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 5.710633239871754E-002 1.55394306163188
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.787151204508284E-002 1.57476466849098
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.809542746843022E-002 1.58085771988979
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.199418915936
Vee = 149.780188692223
Vecp = 0.000000000000000E+000
T = 154.000786094855
State 2
---------
Vnn = 99.4498196070447
Ven = -556.907216446046
Vee = 149.636383353756
Vecp = 0.000000000000000E+000
T = 153.909495295831
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6140 -154.46071615
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.6074 -154.37815089 0.08256526 2.24671611
=========== =================== =================== ===================
* Number of unique alpha determinants 7055
* Number of unique beta determinants 7055
.. >>>>> [ RES MEM : 28.233952 GB ] [ VIRT MEM : 34.744980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2808.000906 s ] [ CPU TIME: 198459.855649 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 30571
* Number of threads for diagonalization 72
* Memory(Gb) 0.7286490499973297E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9686256466 0.000001 0.431E-01 -153.9115299870 0.000008 0.434E-01
2 -154.0766312149 0.000012 0.288E-02 -154.0194039825 0.000009 0.329E-02
3 -154.0789984578 0.000002 0.306E-03 -154.0218835121 0.000002 0.292E-03
4 -154.0792709931 0.000001 0.136E-04 -154.0221798706 0.000000 0.106E-04
5 -154.0792909977 0.000000 0.105E-05 -154.0221994548 0.000000 0.135E-05
6 -154.0792929045 0.000000 0.139E-06 -154.0222017577 0.000000 0.396E-06
7 -154.0792931912 0.000000 0.650E-07 -154.0222026411 0.000000 0.136E-06
8 -154.0792933290 0.000000 0.237E-07 -154.0222029618 0.000000 0.330E-07
9 -154.0792933845 0.000000 0.784E-08 -154.0222030330 0.000000 0.111E-07
10 -154.0792933974 0.000000 0.212E-08 -154.0222030566 0.000000 0.344E-08
11 -154.0792934018 0.000000 0.496E-09 -154.0222030637 0.000000 0.136E-08
12 -154.0792934028 0.000000 0.196E-09 -154.0222030668 0.000000 0.437E-09
13 -154.0792934033 0.000000 0.595E-10 -154.0222030678 0.000000 0.164E-09
14 -154.0792934034 0.000000 0.171E-10 -154.0222030682 0.000000 0.525E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 28.291340 GB ] [ VIRT MEM : 34.779369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2822.131109 s ] [ CPU TIME: 199373.183278 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.271034 GB ] [ VIRT MEM : 34.758854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2822.134230 s ] [ CPU TIME: 199373.389629 s ] <<<<< ..
* Energy of state 1 -154.0792934034145
* S^2 of state 1 0.8489921578365493E-13
* Energy of state 2 -154.0222030682324
* S^2 of state 2 0.3330736264254330E-11
* Saved determinants 30571
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.027168 0.9735509
# Total weight 2.086730 0.9735509
.. >>>>> [ RES MEM : 28.264103 GB ] [ VIRT MEM : 34.747463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2823.153464 s ] [ CPU TIME: 199412.572100 s ] <<<<< ..
* Number of generators 26662
.. >>>>> [ RES MEM : 28.264103 GB ] [ VIRT MEM : 34.747463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2823.153837 s ] [ CPU TIME: 199412.599102 s ] <<<<< ..
* Number of selectors 26662
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0792934034145
* PT2 Energy denominator -154.0222030682324
.. >>>>> [ RES MEM : 28.281239 GB ] [ VIRT MEM : 34.765923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2823.188760 s ] [ CPU TIME: 199415.071564 s ] <<<<< ..
* Number of generators 19483
.. >>>>> [ RES MEM : 28.281239 GB ] [ VIRT MEM : 34.765923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2823.189079 s ] [ CPU TIME: 199415.094885 s ] <<<<< ..
* Number of selectors 19483
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 19800
* Number of fragmented tasks 317
* Number of threads for PT2 72
* Memory (Gb) 0.8185245670750737
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3852590509 0.120E-02 1.4409096153 0.0718988559 314.3996
5 -154.3851857326 0.516E-03 1.4384206325 0.0719708463 331.2696
8 -154.3865511289 0.793E-03 1.4437800941 0.0723261447 352.7826
9 -154.3862218953 0.787E-03 1.4426525348 0.0722313415 360.9942
11 -154.3860792108 0.668E-03 1.4421648687 0.0721929112 388.8958
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 28.718533 GB ] [ VIRT MEM : 35.025581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3216.028929 s ] [ CPU TIME: 227600.581129 s ] <<<<< ..
* Number of generators 7206
.. >>>>> [ RES MEM : 28.718533 GB ] [ VIRT MEM : 35.025581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3216.039826 s ] [ CPU TIME: 227601.353416 s ] <<<<< ..
* Number of selectors 7206
* Number of comb teeth 95
* pt2_n_tasks_max 1
* Number of tasks 7206
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8178791017085314
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3260583420 0.677E-03 1.4271426367 0.0720397813 1400.7687
2234 -154.3262374318 0.00 1.4257355951 0.0721574162 1400.8812
========== ================= =========== =============== =============== =================
n_d = 43233
Using pt2-matching weight in selection
# PT2 weight 1.027168 0.9735509
# Total weight 2.086730 0.9735509
.. >>>>> [ RES MEM : 28.814548 GB ] [ VIRT MEM : 35.110928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4617.065212 s ] [ CPU TIME: 327963.836756 s ] <<<<< ..
* Number of generators 26662
.. >>>>> [ RES MEM : 28.814548 GB ] [ VIRT MEM : 35.110928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4617.065567 s ] [ CPU TIME: 327963.862859 s ] <<<<< ..
* Number of selectors 26662
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.045774 0.9562298
# Total weight 2.124529 0.9562298
* Correlation ratio 0.6058627773790936
Summary at N_det = 30571
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.07929340 -154.02220307
# Excit. (au) 0.00000000 0.05709034
# Excit. (eV) 0.00000000 1.55350776
# PT2 -0.30678581 0.00066804 -0.30403436 0.00000000
# rPT2 -0.28612930 0.00062306 -0.28357250 0.00000000
#
# E+PT2 -154.38607921 0.00066804 -154.32623743 0.00000000
# E+rPT2 -154.36542270 0.00062306 -154.30577557 0.00000000
# Excit. (au) 0.00000000 0.00094475 0.05984178 0.00066804
# Excit. (eV) 0.00000000 0.02570791 1.62837838 0.01817824
# ============ ============================= =============================
N_det = 30571
N_states = 2
N_sop = 5848
* State 1
< S^2 > = 8.489921578365493E-014
E = -154.079293403415
Variance = 1.44216486869727
PT norm = 0.268687385669051
PT2 = -0.306785807390882
rPT2 = -0.286129300223101
E+PT2 = -154.386079210805 +/- 6.680376898621349E-004
E+rPT2 = -154.365422703638 +/- 6.230573648388116E-004
* State 2
< S^2 > = 3.330736264254330E-012
E = -154.022203068232
Variance = 1.42573559511444
PT norm = 0.268621324829389
PT2 = -0.304034363613487
rPT2 = -0.283572504403657
E+PT2 = -154.326237431846 +/- 0.000000000000000E+000
E+rPT2 = -154.305775572636 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 5.709033518209594E-002 1.55350775502523
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.984177895949039E-002 1.62837838298817
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.964713100155450E-002 1.62308174019936
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.184373813545
Vee = 149.601757188599
Vecp = 0.000000000000000E+000
T = 154.053503614487
State 2
---------
Vnn = 99.4498196070447
Ven = -556.958721236652
Vee = 149.500621826785
Vecp = 0.000000000000000E+000
T = 153.986076734590
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3854 -154.39832101
-0.6140 -154.43801922
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3844 -154.33350872 0.06481229 1.76363297
-0.6074 -154.36141729 0.07660193 2.08444553
=========== =================== =================== ===================
* Number of unique alpha determinants 13712
* Number of unique beta determinants 13712
.. >>>>> [ RES MEM : 28.805779 GB ] [ VIRT MEM : 35.087238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4619.686484 s ] [ CPU TIME: 328087.368172 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 73824
* Number of threads for diagonalization 72
* Memory(Gb) 0.1606062687933445
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0792942643 0.000001 0.222E-01 -154.0222084333 0.000003 0.224E-01
2 -154.1513745153 0.000005 0.101E-02 -154.0943167448 0.000003 0.121E-02
3 -154.1527005207 0.000001 0.187E-03 -154.0956993524 0.000000 0.198E-03
4 -154.1528555264 0.000000 0.903E-05 -154.0958783521 0.000000 0.694E-05
5 -154.1528695726 0.000000 0.806E-06 -154.0958910967 0.000000 0.785E-06
6 -154.1528710263 0.000000 0.661E-07 -154.0958924870 0.000000 0.165E-06
7 -154.1528711826 0.000000 0.165E-07 -154.0958928491 0.000000 0.668E-07
8 -154.1528712125 0.000000 0.612E-08 -154.0958930224 0.000000 0.140E-07
9 -154.1528712281 0.000000 0.170E-08 -154.0958930567 0.000000 0.488E-08
10 -154.1528712322 0.000000 0.440E-09 -154.0958930658 0.000000 0.119E-08
11 -154.1528712331 0.000000 0.137E-09 -154.0958930686 0.000000 0.344E-09
12 -154.1528712334 0.000000 0.295E-10 -154.0958930694 0.000000 0.896E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 28.891037 GB ] [ VIRT MEM : 35.180424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4649.402586 s ] [ CPU TIME: 329418.687758 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.848209 GB ] [ VIRT MEM : 35.130611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4649.410076 s ] [ CPU TIME: 329419.210294 s ] <<<<< ..
* Energy of state 1 -154.1528712334123
* S^2 of state 1 0.7542324287902118E-11
* Energy of state 2 -154.0958930693924
* S^2 of state 2 0.4499503048753796E-11
* Saved determinants 73824
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.045774 0.9562298
# Total weight 2.125782 0.9562298
.. >>>>> [ RES MEM : 28.818626 GB ] [ VIRT MEM : 35.097404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4651.548235 s ] [ CPU TIME: 329481.836737 s ] <<<<< ..
* Number of generators 69498
.. >>>>> [ RES MEM : 28.818626 GB ] [ VIRT MEM : 35.097404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4651.548716 s ] [ CPU TIME: 329481.871478 s ] <<<<< ..
* Number of selectors 69498
* Number of comb teeth 100
* pt2_n_tasks_max 7
* PT2 Energy denominator -154.1528712334123
* PT2 Energy denominator -154.0958930693924
.. >>>>> [ RES MEM : 28.857151 GB ] [ VIRT MEM : 35.135426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4651.620354 s ] [ CPU TIME: 329486.994415 s ] <<<<< ..
* Number of generators 51811
.. >>>>> [ RES MEM : 28.857151 GB ] [ VIRT MEM : 35.135426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4651.620773 s ] [ CPU TIME: 329487.025301 s ] <<<<< ..
* Number of selectors 51811
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 58524
* Number of fragmented tasks 5173
* Number of threads for PT2 72
* Memory (Gb) 1.861248642094433
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3802732702 0.272E-02 1.1755741736 0.0479469501 298.0985
4 -154.3802857885 0.170E-02 1.1763158847 0.0479243582 343.1453
5 -154.3803928531 0.128E-02 1.1766368631 0.0479557334 508.5763
8 -154.3801088404 0.889E-03 1.1753818799 0.0478968213 544.7988
9 -154.3797490611 0.741E-03 1.1734239138 0.0478313704 678.7363
18 -154.3800527254 0.540E-03 1.1758133471 0.0478543334 711.3724
19 -154.3800942668 0.512E-03 1.1762435234 0.0478540867 799.9901
23 -154.3801840988 0.452E-03 1.1767522167 0.0478768739 848.5719
24 -154.3801850453 0.433E-03 1.1770704783 0.0478680864 871.2475
26 -154.3800980547 0.389E-03 1.1765873656 0.0478501242 893.2621
28 -154.3802381556 0.374E-03 1.1774760121 0.0478719586 914.4802
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 30.447376 GB ] [ VIRT MEM : 36.294296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5566.456909 s ] [ CPU TIME: 395123.369027 s ] <<<<< ..
* Number of generators 17791
.. >>>>> [ RES MEM : 30.447376 GB ] [ VIRT MEM : 36.294296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5566.457301 s ] [ CPU TIME: 395123.397672 s ] <<<<< ..
* Number of selectors 17791
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 18097
* Number of fragmented tasks 306
* Number of threads for PT2 72
* Memory (Gb) 1.859413245953619
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3193797553 0.151E-02 1.1544436532 0.0474400531 1087.9256
81 -154.3205823637 0.832E-04 1.1635823153 0.0475746619 1097.5735
85 -154.3205993275 0.763E-04 1.1636420234 0.0475788153 1108.8536
86 -154.3206077059 0.759E-04 1.1637063102 0.0475798525 1118.6784
87 -154.3206137179 0.752E-04 1.1637581889 0.0475805090 1124.5913
89 -154.3206355635 0.755E-04 1.1638694391 0.0475846523 1126.6283
========== ================= =========== =============== =============== =================
n_d = 104402
Using pt2-matching weight in selection
# PT2 weight 1.045774 0.9562298
# Total weight 2.125782 0.9562298
.. >>>>> [ RES MEM : 29.751400 GB ] [ VIRT MEM : 35.586475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6710.292816 s ] [ CPU TIME: 477161.121954 s ] <<<<< ..
* Number of generators 69498
.. >>>>> [ RES MEM : 29.751400 GB ] [ VIRT MEM : 35.586475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6710.293260 s ] [ CPU TIME: 477161.154390 s ] <<<<< ..
* Number of selectors 69498
* Number of comb teeth 100
* pt2_n_tasks_max 7
Using pt2-matching weight in selection
# PT2 weight 1.046783 0.9553078
# Total weight 2.127833 0.9553078
* Correlation ratio 0.7029270323733887
Summary at N_det = 73824
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15287123 -154.09589307
# Excit. (au) 0.00000000 0.05697816
# Excit. (eV) 0.00000000 1.55045542
# PT2 -0.22736692 0.00037402 -0.22474760 0.00007192
# rPT2 -0.21697968 0.00035693 -0.21453834 0.00006865
#
# E+PT2 -154.38023816 0.00037402 -154.32064067 0.00007192
# E+rPT2 -154.36985091 0.00035693 -154.31043141 0.00006865
# Excit. (au) 0.00000000 0.00052894 0.05959749 0.00038087
# Excit. (eV) 0.00000000 0.01439330 1.62173082 0.01036405
# ============ ============================= =============================
N_det = 73824
N_states = 2
N_sop = 10700
* State 1
< S^2 > = 7.542324287902118E-012
E = -154.152871233412
Variance = 1.17747601210769
PT norm = 0.218796614635330
PT2 = -0.227366922167579
rPT2 = -0.216979679918703
E+PT2 = -154.380238155580 +/- 3.740197681506719E-004
E+rPT2 = -154.369850913331 +/- 3.569327006889148E-004
* State 2
< S^2 > = 4.499503048753796E-012
E = -154.095893069392
Variance = 1.16384244972724
PT norm = 0.218144687042199
PT2 = -0.224747600414222
rPT2 = -0.214538341921234
E+PT2 = -154.320640669807 +/- 7.191997026466401E-005
E+rPT2 = -154.310431411314 +/- 6.865297401693219E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.697816401982436E-002 1.55045542103695
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.959748577318100E-002 1.62173082419874
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.941950201727764E-002 1.61688763762114
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.139625131912
Vee = 149.466444110407
Vecp = 0.000000000000000E+000
T = 154.070490181048
State 2
---------
Vnn = 99.4498196070447
Ven = -556.952927234245
Vee = 149.389588259845
Vecp = 0.000000000000000E+000
T = 154.017626297963
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2861 -154.38374588
-0.3854 -154.39138280
-0.6140 -154.42264252
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2836 -154.32490042 0.05884546 1.60126709
-0.3844 -154.32944653 0.06193627 1.68537254
-0.6074 -154.35081149 0.07183103 1.95462265
=========== =================== =================== ===================
* Number of unique beta determinants 28999
* Number of unique alpha determinants 28999
.. >>>>> [ RES MEM : 29.830578 GB ] [ VIRT MEM : 35.667217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6715.571759 s ] [ CPU TIME: 477527.840515 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 178236
* Number of threads for diagonalization 72
* Memory(Gb) 0.3688397407531738
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1528717688 0.000000 0.127E-01 -154.0958933872 0.000000 0.133E-01
2 -154.2024815887 0.000002 0.511E-03 -154.1463166466 0.000001 0.624E-03
3 -154.2035333022 0.000001 0.111E-03 -154.1474466917 0.000000 0.127E-03
4 -154.2036317005 0.000000 0.788E-05 -154.1475638724 0.000000 0.848E-05
5 -154.2036450130 0.000000 0.888E-06 -154.1475785633 0.000000 0.114E-05
6 -154.2036468370 0.000000 0.109E-06 -154.1475805067 0.000000 0.162E-06
7 -154.2036471587 0.000000 0.193E-07 -154.1475808159 0.000000 0.452E-07
8 -154.2036472057 0.000000 0.540E-08 -154.1475809188 0.000000 0.828E-08
9 -154.2036472159 0.000000 0.119E-08 -154.1475809458 0.000000 0.214E-08
10 -154.2036472186 0.000000 0.239E-09 -154.1475809515 0.000000 0.802E-09
11 -154.2036472191 0.000000 0.695E-10 -154.1475809532 0.000000 0.231E-09
12 -154.2036472193 0.000000 0.162E-10 -154.1475809537 0.000000 0.683E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 30.145035 GB ] [ VIRT MEM : 36.003139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6773.407436 s ] [ CPU TIME: 481535.610451 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.041676 GB ] [ VIRT MEM : 35.883015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6773.421836 s ] [ CPU TIME: 481536.645480 s ] <<<<< ..
* Energy of state 1 -154.2036472192605
* S^2 of state 1 0.1012293678694902E-10
* Energy of state 2 -154.1475809537325
* S^2 of state 2 0.8310673284846414E-11
* Saved determinants 178236
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.046783 0.9553078
# Total weight 2.125135 0.9553078
.. >>>>> [ RES MEM : 29.965084 GB ] [ VIRT MEM : 35.804272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6778.060107 s ] [ CPU TIME: 481630.086511 s ] <<<<< ..
* Number of generators 172888
.. >>>>> [ RES MEM : 29.965084 GB ] [ VIRT MEM : 35.804272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6778.060828 s ] [ CPU TIME: 481630.139105 s ] <<<<< ..
* Number of selectors 172888
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.2036472192605
* PT2 Energy denominator -154.1475809537325
.. >>>>> [ RES MEM : 30.063583 GB ] [ VIRT MEM : 35.902122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6778.259807 s ] [ CPU TIME: 481644.429219 s ] <<<<< ..
* Number of generators 130047
.. >>>>> [ RES MEM : 30.063583 GB ] [ VIRT MEM : 35.902122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6778.260388 s ] [ CPU TIME: 481644.472019 s ] <<<<< ..
* Number of selectors 130047
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 149652
* Number of fragmented tasks 7421
* Number of threads for PT2 72
* Memory (Gb) 4.378312825001776
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3758908309 0.173E-02 0.9540749914 0.0337966613 627.1038
5 -154.3770293416 0.130E-02 0.9582246628 0.0341001711 671.1288
6 -154.3768062757 0.101E-02 0.9568767871 0.0340695764 799.7926
8 -154.3771985066 0.794E-03 0.9596943785 0.0341174975 969.4368
12 -154.3769571240 0.659E-03 0.9588385792 0.0340473885 1073.1417
14 -154.3773070512 0.681E-03 0.9610126047 0.0341070598 1152.2068
18 -154.3773413794 0.474E-03 0.9608620205 0.0341297618 1255.0189
19 -154.3774105728 0.453E-03 0.9613735969 0.0341422219 1304.9857
20 -154.3772466663 0.461E-03 0.9606821932 0.0341071740 1349.3068
22 -154.3771509127 0.424E-03 0.9598585035 0.0340990275 1432.2058
27 -154.3771845862 0.411E-03 0.9595445709 0.0341155984 1613.3691
31 -154.3772935903 0.370E-03 0.9601867739 0.0341310072 1705.1688
32 -154.3773578016 0.364E-03 0.9607535978 0.0341362661 1774.9457
34 -154.3773793765 0.343E-03 0.9610563415 0.0341343406 1807.0748
35 -154.3773804672 0.333E-03 0.9610603404 0.0341352045 1842.3392
39 -154.3775253164 0.328E-03 0.9620494830 0.0341578806 1858.2327
40 -154.3774696778 0.325E-03 0.9617540643 0.0341457848 1870.0058
41 -154.3774055222 0.294E-03 0.9613712171 0.0341329193 1884.6179
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 33.906425 GB ] [ VIRT MEM : 38.915798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8663.690584 s ] [ CPU TIME: 616905.714385 s ] <<<<< ..
* Number of generators 43110
.. >>>>> [ RES MEM : 33.906425 GB ] [ VIRT MEM : 38.915798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8663.691008 s ] [ CPU TIME: 616905.745013 s ] <<<<< ..
* Number of selectors 43110
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 48390
* Number of fragmented tasks 4257
* Number of threads for PT2 72
* Memory (Gb) 4.373669459298253
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3185646383 0.113E-02 0.9532998620 0.0333381245 815.0172
20 -154.3179567310 0.233E-03 0.9469099075 0.0333176370 832.4250
21 -154.3179392583 0.246E-03 0.9469508801 0.0333071562 855.9478
22 -154.3179478592 0.234E-03 0.9469377316 0.0333100601 858.0334
23 -154.3177612060 0.212E-03 0.9458571361 0.0332792846 905.0901
========== ================= =========== =============== =============== =================
n_d = 252063
Using pt2-matching weight in selection
# PT2 weight 1.046783 0.9553078
# Total weight 2.125135 0.9553078
.. >>>>> [ RES MEM : 33.370232 GB ] [ VIRT MEM : 38.355434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9569.967424 s ] [ CPU TIME: 681919.533228 s ] <<<<< ..
* Number of generators 172888
.. >>>>> [ RES MEM : 33.370232 GB ] [ VIRT MEM : 38.355434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9569.968107 s ] [ CPU TIME: 681919.583131 s ] <<<<< ..
* Number of selectors 172888
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 1.083876 0.9226149
# Total weight 2.200439 0.9226149
* Correlation ratio 0.7705263925501323
Summary at N_det = 178236
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.20364722 -154.14758095
# Excit. (au) 0.00000000 0.05606627
# Excit. (eV) 0.00000000 1.52564139
# PT2 -0.17375830 0.00029369 -0.17018025 0.00021237
# rPT2 -0.16802318 0.00028400 -0.16469918 0.00020553
#
# E+PT2 -154.37740552 0.00029369 -154.31776121 0.00021237
# E+rPT2 -154.37167040 0.00028400 -154.31228014 0.00020553
# Excit. (au) 0.00000000 0.00041534 0.05964432 0.00036243
# Excit. (eV) 0.00000000 0.01130211 1.62300514 0.00986230
# ============ ============================= =============================
N_det = 178236
N_states = 2
N_sop = 22036
* State 1
< S^2 > = 1.012293678694902E-011
E = -154.203647219260
Variance = 0.961371217087556
PT norm = 0.184750965663837
PT2 = -0.173758302889624
rPT2 = -0.168023181202794
E+PT2 = -154.377405522150 +/- 2.936930316314754E-004
E+rPT2 = -154.371670400463 +/- 2.839993062268808E-004
* State 2
< S^2 > = 8.310673284846414E-012
E = -154.147580953732
Variance = 0.945857136138644
PT norm = 0.182426107171345
PT2 = -0.170180252251751
rPT2 = -0.164699181326669
E+PT2 = -154.317761205984 +/- 2.123722075141191E-004
E+rPT2 = -154.312280135059 +/- 2.055322415574383E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.606626552801686E-002 1.52564138947976
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.964431616588906E-002 1.62300514458959
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.939026540411874E-002 1.61609206854403
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.133774743820
Vee = 149.382125389057
Vecp = 0.000000000000000E+000
T = 154.098182528458
State 2
---------
Vnn = 99.4498196070447
Ven = -556.951878703990
Vee = 149.306734479997
Vecp = 0.000000000000000E+000
T = 154.047743663216
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2170 -154.37791505
-0.2861 -154.38098011
-0.3854 -154.38697669
-0.6140 -154.41216047
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2145 -154.31838945 0.05952559 1.61977454
-0.2836 -154.32175925 0.05922086 1.61148237
-0.3844 -154.32595774 0.06101894 1.66041067
-0.6074 -154.34324081 0.06891966 1.87540009
=========== =================== =================== ===================
* Number of unique beta determinants 63978
* Number of unique alpha determinants 63978
.. >>>>> [ RES MEM : 33.634956 GB ] [ VIRT MEM : 38.708103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9588.915803 s ] [ CPU TIME: 683263.282494 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 430304
* Number of threads for diagonalization 72
* Memory(Gb) 0.8627591542899609
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2036473270 0.000000 0.743E-02 -154.1475811138 0.000000 0.723E-02
2 -154.2358145249 0.000001 0.282E-03 -154.1790732101 0.000001 0.362E-03
3 -154.2366905209 0.000001 0.291E-04 -154.1799899182 0.000000 0.527E-04
4 -154.2367547002 0.000000 0.376E-05 -154.1800829763 0.000000 0.718E-05
5 -154.2367628878 0.000000 0.342E-06 -154.1800980820 0.000000 0.103E-05
6 -154.2367638817 0.000000 0.520E-07 -154.1800999699 0.000000 0.189E-06
7 -154.2367640264 0.000000 0.123E-07 -154.1801003107 0.000000 0.311E-07
8 -154.2367640544 0.000000 0.438E-08 -154.1801003918 0.000000 0.646E-08
9 -154.2367640654 0.000000 0.107E-08 -154.1801004100 0.000000 0.206E-08
10 -154.2367640684 0.000000 0.295E-09 -154.1801004149 0.000000 0.587E-09
11 -154.2367640691 0.000000 0.982E-10 -154.1801004165 0.000000 0.164E-09
12 -154.2367640693 0.000000 0.241E-10 -154.1801004169 0.000000 0.445E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 34.185993 GB ] [ VIRT MEM : 39.297935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9809.645988 s ] [ CPU TIME: 698872.491371 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.743610 GB ] [ VIRT MEM : 38.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9809.706768 s ] [ CPU TIME: 698876.856492 s ] <<<<< ..
* Energy of state 1 -154.2367640693499
* S^2 of state 1 0.2115058724766713E-10
* Energy of state 2 -154.1801004168801
* S^2 of state 2 0.3714285959742798E-11
* Saved determinants 430304
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.083876 0.9226149
# Total weight 2.199332 0.9226149
.. >>>>> [ RES MEM : 33.675205 GB ] [ VIRT MEM : 38.745888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9820.422204 s ] [ CPU TIME: 699047.457837 s ] <<<<< ..
* Number of generators 421494
.. >>>>> [ RES MEM : 33.675205 GB ] [ VIRT MEM : 38.745888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9820.423469 s ] [ CPU TIME: 699047.549363 s ] <<<<< ..
* Number of selectors 421494
* Number of comb teeth 100
* pt2_n_tasks_max 43
* PT2 Energy denominator -154.2367640693499
* PT2 Energy denominator -154.1801004168801
.. >>>>> [ RES MEM : 33.975388 GB ] [ VIRT MEM : 39.045860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9820.888122 s ] [ CPU TIME: 699078.080725 s ] <<<<< ..
* Number of generators 317751
.. >>>>> [ RES MEM : 33.975388 GB ] [ VIRT MEM : 39.045860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9820.889146 s ] [ CPU TIME: 699078.154919 s ] <<<<< ..
* Number of selectors 317751
* Number of comb teeth 100
* pt2_n_tasks_max 32
* Number of tasks 367041
* Number of fragmented tasks 9258
* Number of threads for PT2 72
* Memory (Gb) 10.45481757733971
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3760679361 0.261E-02 0.8060596677 0.0261348572 1325.0499
7 -154.3763999000 0.117E-02 0.8080830479 0.0262026344 1399.0810
8 -154.3762505024 0.106E-02 0.8066367021 0.0261877278 1886.1580
11 -154.3764683398 0.707E-03 0.8068124437 0.0262672789 1905.3822
14 -154.3763291844 0.585E-03 0.8053620448 0.0262578528 2047.0461
15 -154.3763429142 0.544E-03 0.8060853974 0.0262386443 2091.6510
17 -154.3763761605 0.461E-03 0.8063902110 0.0262426478 2200.6393
19 -154.3766874057 0.465E-03 0.8080819632 0.0263057579 2214.5241
20 -154.3765257160 0.470E-03 0.8069883617 0.0262771082 2426.5978
22 -154.3764399105 0.430E-03 0.8064540657 0.0262646685 2440.8830
24 -154.3765070433 0.409E-03 0.8067312533 0.0262806687 2443.3610
27 -154.3763566187 0.379E-03 0.8059563917 0.0262522940 2601.6410
28 -154.3763918822 0.367E-03 0.8064353299 0.0262536221 2735.8588
29 -154.3763992739 0.348E-03 0.8062820184 0.0262633263 2768.0870
30 -154.3763526963 0.339E-03 0.8061477464 0.0262531347 2818.1355
31 -154.3761889625 0.367E-03 0.8051303473 0.0262256476 2882.2248
32 -154.3761879665 0.355E-03 0.8050645406 0.0262259417 2890.9006
33 -154.3761477590 0.343E-03 0.8049743277 0.0262123499 2932.4702
34 -154.3760370953 0.351E-03 0.8041851831 0.0261962394 3114.2079
36 -154.3760134553 0.308E-03 0.8040882685 0.0261899689 3143.4987
37 -154.3759994680 0.300E-03 0.8038545021 0.0261914392 3216.4069
40 -154.3761350622 0.288E-03 0.8044609790 0.0262240331 3271.9821
41 -154.3762052243 0.289E-03 0.8048444718 0.0262355387 3383.4349
42 -154.3762111912 0.282E-03 0.8047213510 0.0262403012 3510.2710
46 -154.3761553329 0.259E-03 0.8045366958 0.0262269210 3634.8311
47 -154.3761755097 0.255E-03 0.8047432634 0.0262280436 3670.9610
48 -154.3761582792 0.250E-03 0.8046679809 0.0262246552 3686.2934
50 -154.3761305571 0.243E-03 0.8045295180 0.0262196756 3776.7931
52 -154.3761429034 0.218E-03 0.8044165245 0.0262267912 3870.5216
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 39.134998 GB ] [ VIRT MEM : 43.644245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13693.617729 s ] [ CPU TIME: 976869.286706 s ] <<<<< ..
* Number of generators 104547
.. >>>>> [ RES MEM : 39.134998 GB ] [ VIRT MEM : 43.644245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13693.618258 s ] [ CPU TIME: 976869.325109 s ] <<<<< ..
* Number of selectors 104547
* Number of comb teeth 100
* pt2_n_tasks_max 11
* Number of tasks 118109
* Number of fragmented tasks 5337
* Number of threads for PT2 72
* Memory (Gb) 10.44347135979682
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3159307569 0.128E-02 0.7879128793 0.0254548161 678.2506
5 -154.3163412731 0.722E-03 0.7910155711 0.0254811833 701.1441
6 -154.3167976487 0.749E-03 0.7932931140 0.0255882146 750.4696
7 -154.3169215969 0.620E-03 0.7939869539 0.0256170854 854.8937
8 -154.3166518599 0.611E-03 0.7921340899 0.0255721294 881.7278
9 -154.3173313334 0.924E-03 0.7967659721 0.0256687565 981.9627
10 -154.3178140802 0.102E-02 0.8001572941 0.0257357054 1055.6626
13 -154.3175822355 0.788E-03 0.7990110701 0.0256951664 1096.9346
14 -154.3175246175 0.731E-03 0.7981798685 0.0256966059 1114.8572
15 -154.3175336531 0.681E-03 0.7977209148 0.0257123495 1189.6286
17 -154.3176503129 0.635E-03 0.7983278062 0.0257332336 1191.8596
18 -154.3174610527 0.629E-03 0.7972543316 0.0256978852 1297.3287
20 -154.3173145923 0.558E-03 0.7967422431 0.0256613417 1425.6036
24 -154.3168482572 0.503E-03 0.7936023521 0.0255860964 1488.3796
25 -154.3168950739 0.497E-03 0.7939698066 0.0255927315 1493.9811
26 -154.3167826897 0.491E-03 0.7933216174 0.0255757951 1511.1676
27 -154.3168684046 0.480E-03 0.7936445192 0.0255944952 1550.4836
28 -154.3168190482 0.482E-03 0.7933848280 0.0255867345 1583.3898
29 -154.3167975923 0.455E-03 0.7933095098 0.0255818990 1660.1346
30 -154.3168529205 0.443E-03 0.7933660887 0.0255985926 1682.2106
31 -154.3167604959 0.424E-03 0.7928586074 0.0255809235 1694.5097
32 -154.3167525842 0.410E-03 0.7927018402 0.0255817752 1754.2676
33 -154.3167451968 0.398E-03 0.7927280273 0.0255794417 1786.1920
34 -154.3167614918 0.373E-03 0.7928125476 0.0255824201 1848.8876
36 -154.3167291305 0.356E-03 0.7925118104 0.0255809689 1869.3675
37 -154.3167388684 0.346E-03 0.7923978941 0.0255882296 1900.9717
39 -154.3167616430 0.317E-03 0.7924024010 0.0255941260 1933.3126
40 -154.3168155853 0.306E-03 0.7927445033 0.0256019804 2006.1656
42 -154.3168728600 0.293E-03 0.7932088543 0.0256059558 2039.7369
43 -154.3169143809 0.289E-03 0.7932947665 0.0256169434 2076.9477
44 -154.3169418160 0.282E-03 0.7934576342 0.0256208426 2079.5446
45 -154.3169658376 0.280E-03 0.7936835615 0.0256235146 2122.3806
46 -154.3169298549 0.276E-03 0.7936564035 0.0256139753 2139.0313
47 -154.3168964606 0.272E-03 0.7933781660 0.0256096771 2165.8158
48 -154.3169048187 0.263E-03 0.7934015153 0.0256120057 2189.5274
49 -154.3168722560 0.260E-03 0.7930761703 0.0256088302 2192.3384
50 -154.3168514726 0.255E-03 0.7929473881 0.0256056267 2214.9249
51 -154.3168290577 0.237E-03 0.7927643577 0.0256032318 2252.6565
========== ================= =========== =============== =============== =================
n_d = 608541
Using pt2-matching weight in selection
# PT2 weight 1.083876 0.9226149
# Total weight 2.199332 0.9226149
.. >>>>> [ RES MEM : 40.561710 GB ] [ VIRT MEM : 44.949608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15948.205449 s ] [ CPU TIME: 1138511.830631 s ] <<<<< ..
* Number of generators 421494
.. >>>>> [ RES MEM : 40.561710 GB ] [ VIRT MEM : 44.949608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15948.206714 s ] [ CPU TIME: 1138511.920808 s ] <<<<< ..
* Number of selectors 421494
* Number of comb teeth 100
* pt2_n_tasks_max 43
Using pt2-matching weight in selection
# PT2 weight 1.104552 0.9053447
# Total weight 2.241287 0.9053447
* Correlation ratio 0.8147667529809225
Summary at N_det = 430304
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.23676407 -154.18010042
# Excit. (au) 0.00000000 0.05666365
# Excit. (eV) 0.00000000 1.54189712
# PT2 -0.13935546 0.00021514 -0.13672864 0.00023672
# rPT2 -0.13579438 0.00020964 -0.13331534 0.00023081
#
# E+PT2 -154.37611953 0.00021514 -154.31682906 0.00023672
# E+rPT2 -154.37255845 0.00020964 -154.31341575 0.00023081
# Excit. (au) 0.00000000 0.00030425 0.05929047 0.00031987
# Excit. (eV) 0.00000000 0.00827900 1.61337656 0.00870420
# ============ ============================= =============================
N_det = 430304
N_states = 2
N_sop = 46887
* State 1
< S^2 > = 2.115058724766713E-011
E = -154.236764069350
Variance = 0.804210676781389
PT norm = 0.161938368058825
PT2 = -0.139355460478824
rPT2 = -0.135794383798557
E+PT2 = -154.376119529829 +/- 2.151355502422865E-004
E+rPT2 = -154.372558453148 +/- 2.096379960852288E-004
* State 2
< S^2 > = 3.714285959742798E-012
E = -154.180100416880
Variance = 0.792764357693017
PT norm = 0.160010099167494
PT2 = -0.136728640777414
rPT2 = -0.133315337289549
E+PT2 = -154.316829057657 +/- 2.367185997626052E-004
E+rPT2 = -154.313415754170 +/- 2.308091398453707E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.666365246983673E-002 1.54189712250196
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.929047217124669E-002 1.61337655530223
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.914269897883173E-002 1.60935544035047
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.155691270470
Vee = 149.337066296279
Vecp = 0.000000000000000E+000
T = 154.132041297797
State 2
---------
Vnn = 99.4498196070447
Ven = -556.940692825748
Vee = 149.242295367535
Vecp = 0.000000000000000E+000
T = 154.068477434288
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1680 -154.37630022
-0.2170 -154.37720357
-0.2861 -154.37951626
-0.3854 -154.38433494
-0.6140 -154.40517229
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1647 -154.31823975 0.05806047 1.57990649
-0.2145 -154.31832542 0.05887815 1.60215665
-0.2836 -154.32056556 0.05895071 1.60413106
-0.3844 -154.32401083 0.06032410 1.64150313
-0.6074 -154.33831784 0.06685445 1.81920290
=========== =================== =================== ===================
* Number of unique beta determinants 136189
* Number of unique alpha determinants 136189
.. >>>>> [ RES MEM : 40.988953 GB ] [ VIRT MEM : 45.579678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16025.723015 s ] [ CPU TIME: 1143906.398474 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1038853
* Number of threads for diagonalization 72
* Memory(Gb) 1.999352373182774
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2367640906 0.000000 0.462E-02 -154.1801004193 0.000000 0.429E-02
2 -154.2572989549 0.000001 0.251E-03 -154.1992807446 0.000000 0.275E-03
3 -154.2579427131 0.000001 0.597E-04 -154.1999246925 0.000000 0.623E-04
4 -154.2580228741 0.000000 0.769E-05 -154.2000241957 0.000000 0.120E-04
5 -154.2580389350 0.000000 0.689E-06 -154.2000491297 0.000000 0.228E-05
6 -154.2580410770 0.000000 0.110E-06 -154.2000531720 0.000000 0.234E-06
7 -154.2580414489 0.000000 0.322E-07 -154.2000536957 0.000000 0.374E-07
8 -154.2580415487 0.000000 0.102E-07 -154.2000537837 0.000000 0.886E-08
9 -154.2580415746 0.000000 0.442E-08 -154.2000538035 0.000000 0.263E-08
10 -154.2580415844 0.000000 0.928E-09 -154.2000538098 0.000000 0.655E-09
11 -154.2580415872 0.000000 0.192E-09 -154.2000538113 0.000000 0.228E-09
12 -154.2580415878 0.000000 0.657E-10 -154.2000538119 0.000000 0.553E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 42.085014 GB ] [ VIRT MEM : 46.771099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16949.948010 s ] [ CPU TIME: 1207660.498484 s ] <<<<< ..
.. >>>>> [ RES MEM : 41.016891 GB ] [ VIRT MEM : 45.608978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16950.090964 s ] [ CPU TIME: 1207666.783975 s ] <<<<< ..
* Energy of state 1 -154.2580415877512
* S^2 of state 1 0.1907050573544768E-10
* Energy of state 2 -154.2000538118618
* S^2 of state 2 0.3333474016510773E-11
* Saved determinants 1038853
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.104552 0.9053447
# Total weight 2.239865 0.9053447
.. >>>>> [ RES MEM : 40.829998 GB ] [ VIRT MEM : 45.422405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16975.609725 s ] [ CPU TIME: 1208033.579688 s ] <<<<< ..
* Number of generators 1019894
.. >>>>> [ RES MEM : 40.829998 GB ] [ VIRT MEM : 45.422405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16975.612352 s ] [ CPU TIME: 1208033.768873 s ] <<<<< ..
* Number of selectors 1019894
* Number of comb teeth 100
* pt2_n_tasks_max 102
* PT2 Energy denominator -154.2580415877512
* PT2 Energy denominator -154.2000538118618
.. >>>>> [ RES MEM : 41.572144 GB ] [ VIRT MEM : 46.163578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16976.776594 s ] [ CPU TIME: 1208089.183345 s ] <<<<< ..
* Number of generators 777235
.. >>>>> [ RES MEM : 41.572144 GB ] [ VIRT MEM : 46.163578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16976.778687 s ] [ CPU TIME: 1208089.333038 s ] <<<<< ..
* Number of selectors 777235
* Number of comb teeth 100
* pt2_n_tasks_max 78
* Number of tasks 883026
* Number of fragmented tasks 10483
* Number of threads for PT2 72
* Memory (Gb) 25.12528103757650
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3761562644 0.154E-02 0.7008498790 0.0215784729 1991.7937
5 -154.3758520740 0.893E-03 0.6995527804 0.0215052543 2150.4746
6 -154.3753573477 0.801E-03 0.6966201641 0.0214118001 2399.6768
7 -154.3751678659 0.738E-03 0.6965458812 0.0213535936 2552.2138
8 -154.3751341030 0.636E-03 0.6965675390 0.0213350796 2911.5958
10 -154.3750970898 0.507E-03 0.6964984815 0.0213455834 3082.9667
12 -154.3754012438 0.484E-03 0.6982078379 0.0214015782 3137.9889
14 -154.3755199495 0.440E-03 0.6989171704 0.0214170003 3548.4460
18 -154.3755497843 0.348E-03 0.6992736972 0.0214173942 3641.5527
19 -154.3755545317 0.367E-03 0.6995095596 0.0214091807 3867.2448
20 -154.3754625567 0.360E-03 0.6988602953 0.0213952989 3941.5068
22 -154.3754082212 0.338E-03 0.6986210768 0.0213821056 4472.5668
27 -154.3751348562 0.319E-03 0.6970304721 0.0213340686 4678.0949
28 -154.3751964643 0.314E-03 0.6970045053 0.0213561837 5105.3018
34 -154.3753358387 0.254E-03 0.6978003869 0.0213846902 5918.5818
42 -154.3754023349 0.264E-03 0.6982001297 0.0213978637 6021.3960
45 -154.3753631683 0.251E-03 0.6979796171 0.0213902613 6226.0397
47 -154.3753868789 0.261E-03 0.6979446281 0.0213989802 6875.2238
53 -154.3754489630 0.236E-03 0.6984684827 0.0214056701 6879.5530
59 -154.3755315806 0.228E-03 0.6990327038 0.0214187381 6914.7888
60 -154.3755246361 0.227E-03 0.6988519609 0.0214215609 6918.0729
63 -154.3755503857 0.221E-03 0.6990566739 0.0214247380 7170.7910
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 46.025928 GB ] [ VIRT MEM : 50.603947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24362.511747 s ] [ CPU TIME: 1736544.723164 s ] <<<<< ..
* Number of generators 244733
.. >>>>> [ RES MEM : 46.025928 GB ] [ VIRT MEM : 50.603947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24362.512594 s ] [ CPU TIME: 1736544.785131 s ] <<<<< ..
* Number of selectors 244733
* Number of comb teeth 100
* pt2_n_tasks_max 25
* Number of tasks 276321
* Number of fragmented tasks 6077
* Number of threads for PT2 72
* Memory (Gb) 25.09692140262574
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3138461081 0.158E-02 0.6793584593 0.0206560118 906.8140
4 -154.3145893680 0.134E-02 0.6844500877 0.0207552270 1195.2129
5 -154.3148261430 0.981E-03 0.6863060352 0.0207807891 1291.7589
7 -154.3160208539 0.105E-02 0.6923302866 0.0210382053 1391.3329
8 -154.3159124210 0.881E-03 0.6916584843 0.0210197850 1413.5359
9 -154.3158010359 0.739E-03 0.6899380180 0.0210286168 1552.9868
11 -154.3163312640 0.959E-03 0.6910890919 0.0211817732 1554.7729
12 -154.3160789410 0.916E-03 0.6901627366 0.0211221328 1681.6969
13 -154.3158016877 0.887E-03 0.6887086367 0.0210665120 1720.8589
14 -154.3157223966 0.824E-03 0.6882108651 0.0210537386 1776.7279
15 -154.3157327245 0.758E-03 0.6886936452 0.0210501366 1940.2019
18 -154.3159088702 0.662E-03 0.6888991791 0.0211006800 1963.2220
19 -154.3158679707 0.650E-03 0.6885687472 0.0210971314 2088.4279
20 -154.3161315807 0.672E-03 0.6901924878 0.0211430941 2212.8668
24 -154.3161321870 0.593E-03 0.6898893751 0.0211515101 2266.2770
25 -154.3161841119 0.571E-03 0.6900912556 0.0211620587 2278.7429
26 -154.3160814545 0.558E-03 0.6897469797 0.0211370459 2301.3389
27 -154.3162771100 0.550E-03 0.6912306967 0.0211610896 2522.2552
29 -154.3163800189 0.540E-03 0.6917406304 0.0211824830 2605.6739
30 -154.3163463442 0.518E-03 0.6917635553 0.0211696191 2685.1311
31 -154.3162533883 0.493E-03 0.6914514217 0.0211463036 2705.0600
32 -154.3162405589 0.478E-03 0.6914485891 0.0211434621 2731.5339
33 -154.3162080079 0.464E-03 0.6911299079 0.0211420168 2799.9718
34 -154.3162300127 0.452E-03 0.6909989363 0.0211539276 2871.2103
35 -154.3161398832 0.448E-03 0.6905739714 0.0211361198 2982.6915
37 -154.3161003121 0.426E-03 0.6903122605 0.0211301665 2992.2618
39 -154.3161461532 0.398E-03 0.6907901119 0.0211342892 3013.6359
40 -154.3162240562 0.402E-03 0.6913356147 0.0211452643 3035.0899
41 -154.3162388055 0.383E-03 0.6915208286 0.0211437679 3108.8362
42 -154.3161912873 0.377E-03 0.6911451602 0.0211380592 3131.1132
43 -154.3162397705 0.371E-03 0.6913283487 0.0211497149 3239.6797
44 -154.3161966887 0.362E-03 0.6910151086 0.0211441137 3312.6000
46 -154.3162868138 0.344E-03 0.6915673343 0.0211597706 3322.1898
47 -154.3162143640 0.344E-03 0.6911604954 0.0211460859 3374.5111
50 -154.3162135103 0.325E-03 0.6910955343 0.0211489618 3563.2649
53 -154.3161461582 0.314E-03 0.6907867276 0.0211332127 3769.0250
62 -154.3161166025 0.284E-03 0.6905643085 0.0211291480 3868.9920
63 -154.3160982806 0.280E-03 0.6905750123 0.0211233802 3936.9948
68 -154.3160545937 0.256E-03 0.6902536822 0.0211156629 3960.6330
71 -154.3159638286 0.255E-03 0.6897150270 0.0210992304 3990.4078
73 -154.3159782938 0.248E-03 0.6898888997 0.0210993477 4005.9668
74 -154.3160288465 0.236E-03 0.6901667434 0.0211080310 4015.0598
75 -154.3161047580 0.245E-03 0.6905464078 0.0211238433 4046.7371
76 -154.3161036061 0.242E-03 0.6905182192 0.0211243330 4055.8374
77 -154.3161078448 0.239E-03 0.6905161963 0.0211253618 4091.5858
78 -154.3161087382 0.236E-03 0.6906365592 0.0211230505 4235.7629
79 -154.3160799834 0.235E-03 0.6904508755 0.0211185407 4272.5060
81 -154.3161207047 0.229E-03 0.6909071573 0.0211190230 4295.2716
84 -154.3161253181 0.222E-03 0.6910172274 0.0211174864 4347.1644
85 -154.3161325194 0.220E-03 0.6910428206 0.0211189558 4354.1680
87 -154.3161728130 0.217E-03 0.6913777460 0.0211233042 4673.7579
========== ================= =========== =============== =============== =================
n_d = 1469160
Using pt2-matching weight in selection
# PT2 weight 1.104552 0.9053447
# Total weight 2.239865 0.9053447
.. >>>>> [ RES MEM : 46.276230 GB ] [ VIRT MEM : 50.365158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29041.134756 s ] [ CPU TIME: 2067883.306843 s ] <<<<< ..
* Number of generators 1019894
.. >>>>> [ RES MEM : 46.276230 GB ] [ VIRT MEM : 50.365158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29041.137253 s ] [ CPU TIME: 2067883.486795 s ] <<<<< ..
* Number of selectors 1019894
* Number of comb teeth 100
* pt2_n_tasks_max 102
Using pt2-matching weight in selection
# PT2 weight 1.103075 0.9065571
# Total weight 2.236869 0.9065571
* Correlation ratio 0.8431942558484993
Summary at N_det = 1038853
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.25804159 -154.20005381
# Excit. (au) 0.00000000 0.05798778
# Excit. (eV) 0.00000000 1.57792837
# PT2 -0.11749987 0.00019904 -0.11622335 0.00021364
# rPT2 -0.11503553 0.00019486 -0.11381735 0.00020921
#
# E+PT2 -154.37554146 0.00019904 -154.31627716 0.00021364
# E+rPT2 -154.37307712 0.00019486 -154.31387116 0.00020921
# Excit. (au) 0.00000000 0.00028148 0.05926430 0.00029199
# Excit. (eV) 0.00000000 0.00765951 1.61266449 0.00794538
# ============ ============================= =============================
N_det = 1038853
N_states = 2
N_sop = 95884
* State 1
< S^2 > = 1.907050573544768E-011
E = -154.258041587751
Variance = 0.699052941436310
PT norm = 0.146364232596345
PT2 = -0.117499874728687
rPT2 = -0.115035527455082
E+PT2 = -154.375541462480 +/- 1.990375476642859E-004
E+rPT2 = -154.373077115206 +/- 1.948630952313437E-004
* State 2
< S^2 > = 3.333474016510773E-012
E = -154.200053811862
Variance = 0.692107602117244
PT norm = 0.145392964502068
PT2 = -0.116223346216663
rPT2 = -0.113817348301323
E+PT2 = -154.316277158078 +/- 2.136366461948742E-004
E+rPT2 = -154.313871160163 +/- 2.092140465871596E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.798777588938719E-002 1.57792837007339
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.926430440141114E-002 1.61266449373801
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.920595504315429E-002 1.61107672620672
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.172070986460
Vee = 149.307050246198
Vecp = 0.000000000000000E+000
T = 154.157159545466
State 2
---------
Vnn = 99.4498196070447
Ven = -556.933733768854
Vee = 149.196883284673
Vecp = 0.000000000000000E+000
T = 154.086977065274
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1358 -154.37595129
-0.1680 -154.37615404
-0.2170 -154.37684000
-0.2861 -154.37868914
-0.3854 -154.38270195
-0.6140 -154.40044024
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1333 -154.31652954 0.05942175 1.61694873
-0.1647 -154.31754521 0.05860883 1.59482814
-0.2145 -154.31794771 0.05889229 1.60254147
-0.2836 -154.31976715 0.05892199 1.60334964
-0.3844 -154.32272235 0.05997960 1.63212860
-0.6074 -154.33496761 0.06547263 1.78160172
=========== =================== =================== ===================
* Number of unique beta determinants 274966
* Number of unique alpha determinants 274966
.. >>>>> [ RES MEM : 46.811302 GB ] [ VIRT MEM : 51.476929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29335.148172 s ] [ CPU TIME: 2087813.994387 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2508018
* Number of threads for diagonalization 72
* Memory(Gb) 4.581070061773062
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2580415988 0.000000 0.343E-02 -154.2000538276 0.000000 0.314E-02
2 -154.2728900280 0.000001 0.305E-03 -154.2139632179 0.000000 0.284E-03
3 -154.2734044175 0.000001 0.701E-04 -154.2144476572 0.000000 0.711E-04
4 -154.2735035340 0.000000 0.675E-05 -154.2145502551 0.000000 0.972E-05
5 -154.2735225140 0.000000 0.891E-06 -154.2145776955 0.000000 0.148E-05
6 -154.2735252595 0.000000 0.168E-06 -154.2145824981 0.000000 0.261E-06
7 -154.2735257956 0.000000 0.421E-07 -154.2145832599 0.000000 0.634E-07
8 -154.2735259285 0.000000 0.122E-07 -154.2145834104 0.000000 0.222E-07
9 -154.2735259649 0.000000 0.530E-08 -154.2145834641 0.000000 0.541E-08
10 -154.2735259769 0.000000 0.166E-08 -154.2145834794 0.000000 0.137E-08
11 -154.2735259815 0.000000 0.333E-09 -154.2145834831 0.000000 0.380E-09
12 -154.2735259825 0.000000 0.108E-09 -154.2145834840 0.000000 0.107E-09
13 -154.2735259828 0.000000 0.297E-10 -154.2145834843 0.000000 0.317E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 49.602879 GB ] [ VIRT MEM : 54.385239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33135.542927 s ] [ CPU TIME: 2344498.798508 s ] <<<<< ..
.. >>>>> [ RES MEM : 46.912159 GB ] [ VIRT MEM : 51.581028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33135.887585 s ] [ CPU TIME: 2344505.856502 s ] <<<<< ..
* Energy of state 1 -154.2735259827754
* S^2 of state 1 0.1592771359868721E-10
* Energy of state 2 -154.2145834842546
* S^2 of state 2 0.1392608353016315E-10
* Saved determinants 2508018
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.103075 0.9065571
# Total weight 2.236238 0.9065571
.. >>>>> [ RES MEM : 46.232761 GB ] [ VIRT MEM : 50.424980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33197.652834 s ] [ CPU TIME: 2345305.446395 s ] <<<<< ..
* Number of generators 2462503
.. >>>>> [ RES MEM : 46.232761 GB ] [ VIRT MEM : 50.424980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33197.658508 s ] [ CPU TIME: 2345305.854623 s ] <<<<< ..
* Number of selectors 2462503
* Number of comb teeth 100
* pt2_n_tasks_max 247
* PT2 Energy denominator -154.2735259827754
* PT2 Energy denominator -154.2145834842546
.. >>>>> [ RES MEM : 48.002918 GB ] [ VIRT MEM : 52.192101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33200.478590 s ] [ CPU TIME: 2345404.796617 s ] <<<<< ..
* Number of generators 1877976
.. >>>>> [ RES MEM : 48.002918 GB ] [ VIRT MEM : 52.192101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33200.482956 s ] [ CPU TIME: 2345405.110862 s ] <<<<< ..
* Number of selectors 1877976
* Number of comb teeth 100
* pt2_n_tasks_max 188
* Number of tasks 2098021
* Number of fragmented tasks 11410
* Number of threads for PT2 72
* Memory (Gb) 60.54239492684603
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3746165426 0.139E-02 0.6194222955 0.0178475663 3077.3822
4 -154.3745400048 0.955E-03 0.6197911880 0.0178031644 4241.1782
7 -154.3752854343 0.757E-03 0.6225003869 0.0179668007 4746.9449
8 -154.3757290243 0.809E-03 0.6245195085 0.0180594041 4751.5094
10 -154.3759081828 0.691E-03 0.6266947763 0.0180522711 4908.8716
12 -154.3758832744 0.647E-03 0.6268386660 0.0180460804 6627.4815
19 -154.3758780314 0.483E-03 0.6276836723 0.0180202206 6751.4193
20 -154.3759966100 0.474E-03 0.6287334957 0.0180320404 7820.2953
24 -154.3756214045 0.454E-03 0.6263602050 0.0179756004 8019.6663
27 -154.3756724591 0.414E-03 0.6268750160 0.0179793672 8296.0622
32 -154.3761373557 0.440E-03 0.6299551529 0.0180532958 8606.9054
34 -154.3761296759 0.417E-03 0.6297035403 0.0180582317 9470.3633
39 -154.3759771829 0.344E-03 0.6288833944 0.0180309842 9618.9033
40 -154.3759401699 0.337E-03 0.6287124948 0.0180242035 9823.1243
41 -154.3759787010 0.331E-03 0.6288271803 0.0180330491 9948.6102
42 -154.3759404694 0.325E-03 0.6285871935 0.0180268100 10198.7686
43 -154.3760010769 0.314E-03 0.6290496901 0.0180339396 10845.5433
51 -154.3759291286 0.268E-03 0.6284761702 0.0180249123 11035.1253
52 -154.3759415081 0.263E-03 0.6284171024 0.0180305524 11513.5023
54 -154.3759675340 0.255E-03 0.6284552646 0.0180380929 11968.3643
60 -154.3757961911 0.262E-03 0.6271516927 0.0180160855 11989.0356
62 -154.3758326072 0.255E-03 0.6274631222 0.0180204917 12086.7033
67 -154.3757884350 0.234E-03 0.6274018957 0.0180083488 12430.7852
70 -154.3758362375 0.226E-03 0.6278044652 0.0180133374 13583.4903
85 -154.3758354461 0.198E-03 0.6277916211 0.0180135183 14008.0214
86 -154.3757949637 0.200E-03 0.6276105379 0.0180051247 14016.5113
91 -154.3758261604 0.187E-03 0.6279458885 0.0180057888 14653.3310
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 48.658653 GB ] [ VIRT MEM : 53.280453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47866.997374 s ] [ CPU TIME: 3396355.928386 s ] <<<<< ..
* Number of generators 589599
.. >>>>> [ RES MEM : 48.658653 GB ] [ VIRT MEM : 53.280453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47866.998902 s ] [ CPU TIME: 3396355.929857 s ] <<<<< ..
* Number of selectors 589599
* Number of comb teeth 100
* pt2_n_tasks_max 59
* Number of tasks 648007
* Number of fragmented tasks 6606
* Number of threads for PT2 72
* Memory (Gb) 60.47374992344528
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3174631178 0.273E-02 0.6294378833 0.0181905447 1625.1121
4 -154.3165160036 0.214E-02 0.6259326979 0.0179623803 2007.8189
6 -154.3163201264 0.139E-02 0.6225199525 0.0179747948 2932.6341
12 -154.3162829237 0.702E-03 0.6248567216 0.0178823176 2999.0812
14 -154.3159180242 0.651E-03 0.6221376395 0.0178371389 3026.1950
15 -154.3159991731 0.613E-03 0.6225313232 0.0178587144 3240.9957
17 -154.3156721670 0.605E-03 0.6208771456 0.0177887173 3663.1530
20 -154.3160742749 0.553E-03 0.6229644421 0.0178662203 3831.1210
24 -154.3161164568 0.488E-03 0.6231371186 0.0178759147 4057.9830
27 -154.3162401884 0.481E-03 0.6233622168 0.0179131874 4266.3947
29 -154.3161568320 0.447E-03 0.6230306374 0.0178928052 4416.7951
30 -154.3163134366 0.460E-03 0.6237809126 0.0179270250 4490.9111
31 -154.3163326285 0.423E-03 0.6237576073 0.0179332818 4657.8010
33 -154.3165635889 0.420E-03 0.6247674443 0.0179854713 4811.1411
34 -154.3164382087 0.426E-03 0.6238904564 0.0179670291 4861.8809
36 -154.3162663748 0.418E-03 0.6230393350 0.0179320213 4973.2453
38 -154.3163617907 0.396E-03 0.6240327178 0.0179376730 5299.6360
42 -154.3165298164 0.391E-03 0.6249766843 0.0179684056 5327.0783
43 -154.3164508094 0.382E-03 0.6244049661 0.0179572627 5388.6891
44 -154.3164365355 0.374E-03 0.6245713792 0.0179492960 5570.5954
48 -154.3165395329 0.344E-03 0.6250896923 0.0179680062 5736.0881
49 -154.3165491663 0.337E-03 0.6251668145 0.0179701728 5748.4531
50 -154.3165139543 0.332E-03 0.6248858803 0.0179654645 5829.4949
52 -154.3165029736 0.321E-03 0.6247842124 0.0179648017 5981.8905
56 -154.3165965289 0.313E-03 0.6250491775 0.0179892268 5999.5741
58 -154.3165254894 0.309E-03 0.6247435439 0.0179746741 6405.8986
62 -154.3166555559 0.320E-03 0.6254748588 0.0179982632 6686.2261
74 -154.3168145873 0.285E-03 0.6260458756 0.0180347921 6752.2583
75 -154.3168414907 0.282E-03 0.6262110292 0.0180387708 6770.4270
76 -154.3168377692 0.277E-03 0.6263126742 0.0180352426 6904.8690
78 -154.3167848701 0.272E-03 0.6259377871 0.0180274314 7392.9950
87 -154.3166898587 0.260E-03 0.6253091101 0.0180125691 7493.4380
93 -154.3165716082 0.255E-03 0.6245036722 0.0179928868 7544.9430
96 -154.3165591065 0.252E-03 0.6243814878 0.0179916318 7557.0883
97 -154.3165534035 0.249E-03 0.6243253945 0.0179911041 7652.3024
100 -154.3165826367 0.242E-03 0.6244947515 0.0179963797 7768.2350
101 -154.3165959985 0.240E-03 0.6245385868 0.0179995011 7781.3410
103 -154.3166454587 0.237E-03 0.6248055836 0.0180081459 7814.9780
104 -154.3166496281 0.235E-03 0.6248391467 0.0180087519 7863.4483
105 -154.3166375415 0.233E-03 0.6248119977 0.0180056490 7928.4640
107 -154.3166224132 0.230E-03 0.6246728798 0.0180047242 7979.9032
109 -154.3165843688 0.228E-03 0.6245098322 0.0179965152 8025.5900
110 -154.3165655138 0.227E-03 0.6244336999 0.0179923209 8065.0560
111 -154.3165673174 0.225E-03 0.6244290645 0.0179924924 8105.9451
113 -154.3165750313 0.223E-03 0.6244237348 0.0179947615 8246.2140
117 -154.3165456164 0.218E-03 0.6241421521 0.0179925099 8421.4996
119 -154.3166039982 0.226E-03 0.6244766507 0.0180025432 8487.4720
122 -154.3165534678 0.221E-03 0.6242628396 0.0179913530 8508.4391
125 -154.3165297845 0.217E-03 0.6240099162 0.0179898011 8737.7700
131 -154.3165041845 0.207E-03 0.6237413822 0.0179883524 8781.2760
135 -154.3164874633 0.208E-03 0.6236583339 0.0179857803 8842.6800
136 -154.3165000945 0.206E-03 0.6237297167 0.0179881063 8890.4872
137 -154.3165149275 0.205E-03 0.6238051398 0.0179912610 9013.4112
142 -154.3165468118 0.204E-03 0.6240059038 0.0179963636 9032.8756
143 -154.3165351870 0.202E-03 0.6239428607 0.0179941087 9107.3346
145 -154.3165091218 0.201E-03 0.6237508631 0.0179904235 9163.1557
148 -154.3165001030 0.199E-03 0.6236757632 0.0179891339 9341.5412
========== ================= =========== =============== =============== =================
n_d = 3546873
Using pt2-matching weight in selection
# PT2 weight 1.103075 0.9065571
# Total weight 2.236238 0.9065571
.. >>>>> [ RES MEM : 50.654121 GB ] [ VIRT MEM : 54.774258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57219.911119 s ] [ CPU TIME: 4063130.048347 s ] <<<<< ..
* Number of generators 2462503
.. >>>>> [ RES MEM : 50.654121 GB ] [ VIRT MEM : 54.774258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57219.916852 s ] [ CPU TIME: 4063130.460689 s ] <<<<< ..
* Number of selectors 2462503
* Number of comb teeth 100
* pt2_n_tasks_max 247
Using pt2-matching weight in selection
# PT2 weight 1.068036 0.9362984
# Total weight 2.165205 0.9362984
* Correlation ratio 0.8631836846912577
Summary at N_det = 2508018
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.27352598 -154.21458348
# Excit. (au) 0.00000000 0.05894250
# Excit. (eV) 0.00000000 1.60390771
# PT2 -0.10231075 0.00017725 -0.10191662 0.00019917
# rPT2 -0.10050086 0.00017411 -0.10011563 0.00019565
#
# E+PT2 -154.37583673 0.00017725 -154.31650010 0.00019917
# E+rPT2 -154.37402684 0.00017411 -154.31469911 0.00019565
# Excit. (au) 0.00000000 0.00025066 0.05933663 0.00026662
# Excit. (eV) 0.00000000 0.00682092 1.61463245 0.00725507
# ============ ============================= =============================
N_det = 2508018
N_states = 2
N_sop = 189654
* State 1
< S^2 > = 1.592771359868721E-011
E = -154.273525982775
Variance = 0.627952093395830
PT norm = 0.134196363000416
PT2 = -0.102310745572940
rPT2 = -0.100500859380471
E+PT2 = -154.375836728348 +/- 1.772462388762167E-004
E+rPT2 = -154.374026842156 +/- 1.741107371396913E-004
* State 2
< S^2 > = 1.392608353016315E-011
E = -154.214583484255
Variance = 0.623675763245319
PT norm = 0.134123577074727
PT2 = -0.101916618727815
rPT2 = -0.100115625335438
E+PT2 = -154.316500102982 +/- 1.991716086825195E-004
E+rPT2 = -154.314699109590 +/- 1.956519986752034E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.894249852082112E-002 1.60390770627977
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.933662536594606E-002 1.61463244818946
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.932773256586188E-002 1.61439046267911
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.199051554908
Vee = 149.292154331910
Vecp = 0.000000000000000E+000
T = 154.183551633179
State 2
---------
Vnn = 99.4498196070447
Ven = -556.925618393386
Vee = 149.158557836550
Vecp = 0.000000000000000E+000
T = 154.102657465537
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1150 -154.38059379
-0.1358 -154.37795997
-0.1680 -154.37710504
-0.2170 -154.37721880
-0.2861 -154.37855449
-0.3854 -154.38188517
-0.6140 -154.39726032
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1138 -154.32074876 0.05984502 1.62846671
-0.1333 -154.31834988 0.05961009 1.62207386
-0.1647 -154.31812932 0.05897572 1.60481161
-0.2145 -154.31817912 0.05903968 1.60655204
-0.2836 -154.31955591 0.05899858 1.60543388
-0.3844 -154.32205828 0.05982689 1.62797327
-0.6074 -154.33272636 0.06453396 1.75605905
=========== =================== =================== ===================
* Number of unique beta determinants 506160
* Number of unique alpha determinants 506160
.. >>>>> [ RES MEM : 52.528961 GB ] [ VIRT MEM : 58.081261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58277.557341 s ] [ CPU TIME: 4135343.848066 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5572455
* Number of threads for diagonalization 72
* Memory(Gb) 9.700186002999544
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1914757419 0.004913 0.226E-01 -153.6309418061 0.991466 0.210E+04
2 -154.2197868363 0.000836 0.190E-02 -153.9316013060 0.280997 0.305E+00
3 -154.2352378549 0.103201 0.308E-01 -154.2240599035 0.000119 0.324E-03
4 -154.2758953602 0.064794 0.404E-02 -154.2249490904 0.000020 0.110E-03
5 -154.2820390800 0.034572 0.155E-02 -154.2251471052 0.000004 0.250E-04
6 -154.2835091400 0.013445 0.722E-03 -154.2251982356 0.000001 0.354E-05
7 -154.2844208951 0.002924 0.227E-03 -154.2252083829 0.000000 0.792E-06
8 -154.2849173237 0.000592 0.807E-04 -154.2252103169 0.000000 0.248E-06
9 -154.2850683100 0.000155 0.234E-04 -154.2252108731 0.000000 0.682E-07
10 -154.2851133411 0.000052 0.797E-05 -154.2252110589 0.000000 0.136E-07
11 -154.2851313180 0.000013 0.204E-05 -154.2252110960 0.000000 0.305E-08
12 -154.2851362698 0.000003 0.591E-06 -154.2252111040 0.000000 0.810E-09
13 -154.2851374941 0.000001 0.207E-06 -154.2252111062 0.000000 0.227E-09
14 -154.2851379649 0.000000 0.471E-07 -154.2252111068 0.000000 0.777E-10
1 -154.2851379649 0.000000 0.471E-07 -154.2252111068 0.000000 0.777E-10
2 -154.2851380737 0.000000 0.173E-07 -154.2252111069 0.000000 0.231E-10
3 -154.2851381147 0.000000 0.852E-08 -154.2252111070 0.000000 0.858E-11
4 -154.2851381330 0.000000 0.260E-08 -154.2252111070 0.000000 0.253E-11
5 -154.2851381396 0.000000 0.776E-09 -154.2252111070 0.000000 0.629E-12
6 -154.2851381414 0.000000 0.300E-09 -154.2252111070 0.000000 0.168E-12
7 -154.2851381420 0.000000 0.875E-10 -154.2252111070 0.000000 0.510E-13
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 58.723618 GB ] [ VIRT MEM : 64.207870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80343.995280 s ] [ CPU TIME: 5640971.797014 s ] <<<<< ..
.. >>>>> [ RES MEM : 52.329819 GB ] [ VIRT MEM : 57.813324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80344.869208 s ] [ CPU TIME: 5640978.996510 s ] <<<<< ..
* Energy of state 1 -154.2851381420169
* S^2 of state 1 0.3375011427821246E-09
* Energy of state 2 -154.2252111070335
* S^2 of state 2 0.3267694594348132E-13
* Saved determinants 5572455
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.068036 0.9362984
# Total weight 2.166518 0.9362984
.. >>>>> [ RES MEM : 51.597961 GB ] [ VIRT MEM : 56.126991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80481.390701 s ] [ CPU TIME: 5642653.422984 s ] <<<<< ..
* Number of generators 5470147
.. >>>>> [ RES MEM : 51.597961 GB ] [ VIRT MEM : 56.126991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80481.403250 s ] [ CPU TIME: 5642654.313373 s ] <<<<< ..
* Number of selectors 5470147
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2851381420169
* PT2 Energy denominator -154.2252111070335
.. >>>>> [ RES MEM : 55.511292 GB ] [ VIRT MEM : 60.097240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80488.730317 s ] [ CPU TIME: 5642888.086300 s ] <<<<< ..
* Number of generators 4176402
.. >>>>> [ RES MEM : 55.511292 GB ] [ VIRT MEM : 60.097240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80488.739488 s ] [ CPU TIME: 5642888.095397 s ] <<<<< ..
* Number of selectors 4176402
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4561759
* Number of fragmented tasks 11939
* Number of threads for PT2 61
* Memory (Gb) 114.3060567324609
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3758784024 0.286E-02 0.5726445057 0.0154641766 5636.8859
4 -154.3759326719 0.187E-02 0.5740339329 0.0154457144 8038.7711
8 -154.3759236632 0.835E-03 0.5741609595 0.0154480371 8181.5888
9 -154.3761720297 0.784E-03 0.5755427605 0.0154992035 8752.8043
12 -154.3768406273 0.710E-03 0.5792495190 0.0156207871 10003.7903
15 -154.3764535811 0.594E-03 0.5769819137 0.0155506786 10040.1701
17 -154.3765845863 0.528E-03 0.5776018308 0.0155776468 10488.2225
18 -154.3765129991 0.503E-03 0.5772012319 0.0155653804 10694.0566
19 -154.3766647172 0.497E-03 0.5780382503 0.0155958732 11695.0786
20 -154.3766057785 0.475E-03 0.5777574546 0.0155849817 12128.8124
24 -154.3764247692 0.484E-03 0.5763503201 0.0155611747 12631.7758
27 -154.3765798298 0.486E-03 0.5777100737 0.0155797441 13295.6911
28 -154.3766424363 0.473E-03 0.5780983944 0.0155911712 14152.1754
29 -154.3765649532 0.463E-03 0.5774768920 0.0155798000 14306.8655
30 -154.3765760028 0.447E-03 0.5774250277 0.0155842647 15946.6221
36 -154.3765717359 0.408E-03 0.5776336264 0.0155802846 16575.6792
41 -154.3765185464 0.384E-03 0.5775214773 0.0155666788 17209.6280
42 -154.3765550470 0.377E-03 0.5778522913 0.0155703719 17579.2203
46 -154.3765900970 0.346E-03 0.5777113496 0.0155836751 17608.1959
47 -154.3767101788 0.360E-03 0.5785631455 0.0156014692 18231.9191
51 -154.3766582110 0.341E-03 0.5782581126 0.0155925970 19334.6475
54 -154.3766989844 0.322E-03 0.5787758515 0.0155935122 19403.6577
58 -154.3766074445 0.313E-03 0.5780953235 0.0155808646 20261.7323
63 -154.3767172990 0.308E-03 0.5785111333 0.0156057375 20340.0135
68 -154.3767129576 0.306E-03 0.5784317817 0.0156072180 20420.5301
69 -154.3767172337 0.302E-03 0.5783854535 0.0156110502 20939.3327
71 -154.3767447761 0.296E-03 0.5785648547 0.0156164958 21463.7261
73 -154.3766721043 0.293E-03 0.5779620688 0.0156073982 21481.0758
75 -154.3767627827 0.290E-03 0.5785490857 0.0156213405 22382.9523
78 -154.3767569908 0.280E-03 0.5785454496 0.0156204051 22473.9818
85 -154.3767867185 0.256E-03 0.5788882143 0.0156202787 22630.5104
87 -154.3767752326 0.251E-03 0.5787779289 0.0156193667 22959.0951
89 -154.3767984616 0.247E-03 0.5788907258 0.0156239829 23007.0023
90 -154.3767560492 0.247E-03 0.5786416184 0.0156169617 23389.6381
93 -154.3767334083 0.240E-03 0.5784375082 0.0156146093 23641.8210
94 -154.3767054756 0.239E-03 0.5782552237 0.0156098344 24076.4876
100 -154.3767471260 0.235E-03 0.5783166214 0.0156218178 24130.7664
101 -154.3767314402 0.233E-03 0.5782503840 0.0156185745 24272.0383
103 -154.3767457164 0.228E-03 0.5783792875 0.0156199733 24333.7302
104 -154.3767834619 0.229E-03 0.5785903465 0.0156272610 24511.5476
105 -154.3767569007 0.228E-03 0.5784344534 0.0156230605 24729.4879
107 -154.3767570882 0.223E-03 0.5783399741 0.0156253334 24966.3473
111 -154.3767423002 0.218E-03 0.5781583853 0.0156245390 25707.2479
115 -154.3767972954 0.218E-03 0.5783453250 0.0156373336 25747.4327
116 -154.3767603931 0.218E-03 0.5780692762 0.0156327321 26304.8220
123 -154.3767764345 0.211E-03 0.5781980386 0.0156340675 26739.8433
125 -154.3768021169 0.209E-03 0.5783543888 0.0156384426 26755.8530
126 -154.3768301615 0.208E-03 0.5785166646 0.0156436517 26932.8749
127 -154.3768381599 0.207E-03 0.5785838727 0.0156446052 27154.0649
128 -154.3768522402 0.206E-03 0.5786796373 0.0156466162 27237.5517
129 -154.3768432678 0.204E-03 0.5786733435 0.0156439150 27465.4260
132 -154.3768584225 0.201E-03 0.5787191989 0.0156480452 27491.5340
133 -154.3768534626 0.198E-03 0.5786518628 0.0156479490 27801.3950
136 -154.3768581003 0.195E-03 0.5787925852 0.0156465585 27888.9305
137 -154.3768634004 0.194E-03 0.5788497507 0.0156467426 28143.4003
138 -154.3768638102 0.192E-03 0.5788191157 0.0156477421 28364.8126
140 -154.3769634976 0.195E-03 0.5793870044 0.0156648096 28422.2010
141 -154.3769733519 0.194E-03 0.5794669297 0.0156660408 28641.3208
143 -154.3769653784 0.192E-03 0.5794912826 0.0156632894 29013.1043
146 -154.3769521392 0.188E-03 0.5794073527 0.0156606332 29288.6476
147 -154.3769512150 0.185E-03 0.5794525341 0.0156591312 29319.3757
148 -154.3769546896 0.183E-03 0.5794439519 0.0156602578 29892.9579
149 -154.3769488066 0.182E-03 0.5794521695 0.0156580744 29909.0300
151 -154.3769198420 0.181E-03 0.5793595925 0.0156511964 29940.4651
155 -154.3769407076 0.177E-03 0.5795665787 0.0156522335 30023.5519
156 -154.3769429565 0.176E-03 0.5796296847 0.0156514645 30540.7140
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 59.253719 GB ] [ VIRT MEM : 64.903423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111057.214773 s ] [ CPU TIME: 7501161.862483 s ] <<<<< ..
* Number of generators 1304944
.. >>>>> [ RES MEM : 59.253719 GB ] [ VIRT MEM : 64.903423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111057.217767 s ] [ CPU TIME: 7501161.865424 s ] <<<<< ..
* Number of selectors 1304944
* Number of comb teeth 100
* pt2_n_tasks_max 131
* Number of tasks 1418124
* Number of fragmented tasks 6986
* Number of threads for PT2 59
* Memory (Gb) 110.4998767371476
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3154360745 0.354E-03 0.5675048774 0.0154656256 2608.9646
4 -154.3172239159 0.197E-02 0.5764057043 0.0158094338 2985.0873
5 -154.3164019907 0.177E-02 0.5716441518 0.0156698301 3398.6478
6 -154.3168112282 0.150E-02 0.5740799467 0.0157342468 3638.7105
7 -154.3170134551 0.129E-02 0.5751987169 0.0157696353 3989.9209
8 -154.3167911045 0.116E-02 0.5746157298 0.0157145335 4270.5587
9 -154.3169260262 0.104E-02 0.5759838321 0.0157233811 4615.5852
12 -154.3169782898 0.854E-03 0.5760564631 0.0157391452 5168.7581
14 -154.3169274727 0.804E-03 0.5745023022 0.0157685280 5436.3235
17 -154.3172501370 0.757E-03 0.5768195208 0.0158197403 5498.5472
18 -154.3169958032 0.704E-03 0.5755624708 0.0157687857 5877.4526
19 -154.3171428056 0.682E-03 0.5764816716 0.0157956725 5956.2188
20 -154.3169054014 0.646E-03 0.5754262983 0.0157436032 6343.2572
21 -154.3168936038 0.615E-03 0.5754048502 0.0157405997 6635.7141
24 -154.3169193422 0.563E-03 0.5754433176 0.0157473129 7239.0471
28 -154.3168874969 0.502E-03 0.5753663076 0.0157410228 7383.4788
29 -154.3168566070 0.485E-03 0.5752275265 0.0157330895 7417.4452
30 -154.3168461633 0.470E-03 0.5752664700 0.0157292635 7734.0728
32 -154.3169093212 0.443E-03 0.5757970933 0.0157386635 8117.3807
34 -154.3168531989 0.411E-03 0.5752487621 0.0157378236 8479.5411
36 -154.3169272583 0.412E-03 0.5754806996 0.0157571328 8484.3243
37 -154.3169528541 0.408E-03 0.5752901381 0.0157696395 8584.0932
41 -154.3168683456 0.401E-03 0.5749616709 0.0157486646 8830.8009
42 -154.3168202796 0.395E-03 0.5747338177 0.0157389162 9052.5211
43 -154.3167714094 0.384E-03 0.5744598353 0.0157297580 9217.2774
44 -154.3167423080 0.377E-03 0.5743298580 0.0157236744 9459.1991
48 -154.3169548799 0.365E-03 0.5754987836 0.0157620508 9460.7986
49 -154.3169391955 0.354E-03 0.5753161118 0.0157617096 9613.6103
50 -154.3168990899 0.349E-03 0.5751807409 0.0157521995 9651.6414
51 -154.3168558354 0.351E-03 0.5748469577 0.0157453229 9825.7392
52 -154.3168572785 0.344E-03 0.5748641360 0.0157455653 10022.1725
53 -154.3168999957 0.341E-03 0.5751663360 0.0157514651 10926.2805
63 -154.3169013875 0.296E-03 0.5753888750 0.0157457970 10947.6406
68 -154.3167899786 0.274E-03 0.5748939947 0.0157206989 11017.9689
73 -154.3168921106 0.267E-03 0.5754430906 0.0157400314 11060.2121
74 -154.3169025597 0.264E-03 0.5754613259 0.0157425444 11308.0706
76 -154.3169275538 0.261E-03 0.5756511604 0.0157465213 11367.7312
77 -154.3169226974 0.258E-03 0.5755900861 0.0157466026 11422.5455
78 -154.3168896441 0.257E-03 0.5753352157 0.0157419231 11847.5854
84 -154.3169405486 0.257E-03 0.5756120575 0.0157513927 11887.5217
85 -154.3169345587 0.257E-03 0.5756060839 0.0157490281 11970.5610
86 -154.3169708418 0.256E-03 0.5758724034 0.0157537057 12060.3400
87 -154.3169755552 0.253E-03 0.5759342480 0.0157535705 12128.5737
89 -154.3169600008 0.248E-03 0.5760028322 0.0157473599 12258.9658
91 -154.3169892476 0.240E-03 0.5760536170 0.0157560397 12373.3303
92 -154.3169700599 0.238E-03 0.5759283030 0.0157534234 12855.9432
101 -154.3169661532 0.222E-03 0.5760948587 0.0157483446 12874.6496
103 -154.3169928224 0.218E-03 0.5762691202 0.0157519160 12963.3332
104 -154.3170051341 0.216E-03 0.5763241833 0.0157539689 13134.4542
105 -154.3170188499 0.216E-03 0.5763505286 0.0157579520 13146.9854
106 -154.3170179233 0.214E-03 0.5764018845 0.0157562555 13201.5077
107 -154.3170086155 0.212E-03 0.5763552031 0.0157542601 13369.4943
110 -154.3170202680 0.210E-03 0.5764306738 0.0157557972 13410.0698
111 -154.3170211455 0.208E-03 0.5764259541 0.0157560423 13441.6994
113 -154.3169953540 0.206E-03 0.5763206855 0.0157502092 13534.7753
114 -154.3169915343 0.204E-03 0.5762612703 0.0157500388 13546.2883
115 -154.3169945108 0.202E-03 0.5763002987 0.0157507572 13806.9662
117 -154.3170120765 0.201E-03 0.5766203742 0.0157494475 13923.7096
122 -154.3170290745 0.199E-03 0.5767530359 0.0157516016 13962.8389
123 -154.3170024538 0.199E-03 0.5765723333 0.0157472741 14750.3052
134 -154.3170816476 0.195E-03 0.5771181482 0.0157589653 14816.6642
137 -154.3170832856 0.189E-03 0.5771536730 0.0157585080 15032.1812
140 -154.3170990424 0.186E-03 0.5772892561 0.0157607006 15035.6549
141 -154.3171455383 0.190E-03 0.5775331276 0.0157693659 15048.6402
142 -154.3171303392 0.192E-03 0.5774421238 0.0157667944 15177.7621
146 -154.3171054963 0.192E-03 0.5772628821 0.0157630854 15255.5914
147 -154.3171161040 0.191E-03 0.5773136475 0.0157651820 15309.3839
148 -154.3171129113 0.189E-03 0.5772667949 0.0157652542 15394.6521
149 -154.3170916010 0.190E-03 0.5770721117 0.0157631239 15421.3593
151 -154.3171147544 0.189E-03 0.5771994995 0.0157678082 15511.6722
152 -154.3171326424 0.189E-03 0.5773261628 0.0157706196 15613.2253
154 -154.3171199552 0.188E-03 0.5772691658 0.0157680628 15764.0589
155 -154.3171187766 0.186E-03 0.5772478921 0.0157683524 15830.2444
157 -154.3170688272 0.185E-03 0.5768822127 0.0157612335 15891.3386
159 -154.3170732944 0.182E-03 0.5769104143 0.0157619106 15945.3402
160 -154.3170703053 0.181E-03 0.5768785157 0.0157615460 15950.0187
161 -154.3170804692 0.180E-03 0.5769192942 0.0157638420 16051.3916
162 -154.3170982515 0.180E-03 0.5770415945 0.0157666341 16107.3434
========== ================= =========== =============== =============== =================
n_d = 7880641
Using pt2-matching weight in selection
# PT2 weight 1.068036 0.9362984
# Total weight 2.166518 0.9362984
.. >>>>> [ RES MEM : 54.749836 GB ] [ VIRT MEM : 59.260609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127190.897787 s ] [ CPU TIME: 8449054.615487 s ] <<<<< ..
* Number of generators 5470147
.. >>>>> [ RES MEM : 54.749836 GB ] [ VIRT MEM : 59.260609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127190.909900 s ] [ CPU TIME: 8449054.627523 s ] <<<<< ..
* Number of selectors 5470147
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.027908 0.9728499
# Total weight 2.085119 0.9728499
* Correlation ratio 0.8771989365838336
Summary at N_det = 5572455
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.28513814 -154.22521111
# Excit. (au) 0.00000000 0.05992703
# Excit. (eV) 0.00000000 1.63069832
# PT2 -0.09180481 0.00017624 -0.09188155 0.00017852
# rPT2 -0.09039008 0.00017353 -0.09045552 0.00017575
#
# E+PT2 -154.37694296 0.00017624 -154.31709266 0.00017852
# E+rPT2 -154.37552822 0.00017353 -154.31566663 0.00017575
# Excit. (au) 0.00000000 0.00024924 0.05985030 0.00025086
# Excit. (eV) 0.00000000 0.00678227 1.62861022 0.00682617
# ============ ============================= =============================
N_det = 5572455
N_states = 2
N_sop = 348176
* State 1
< S^2 > = 3.375011427821246E-010
E = -154.285138142017
Variance = 0.579629684677898
PT norm = 0.125105813347294
PT2 = -9.180481448180143E-002
rPT2 = -9.039007739134958E-002
E+PT2 = -154.376942956499 +/- 1.762419647188004E-004
E+rPT2 = -154.375528219408 +/- 1.735260282421658E-004
* State 2
< S^2 > = 3.267694594348132E-014
E = -154.225211107034
Variance = 0.577052403165010
PT norm = 0.125558717051689
PT2 = -9.188155057864252E-002
rPT2 = -9.045552007999630E-002
E+PT2 = -154.317092657612 +/- 1.785161745121020E-004
E+rPT2 = -154.315666627114 +/- 1.757455474628989E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.992703498338869E-002 1.63069831847053
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.985029888654762E-002 1.62861022210268
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.986159229476584E-002 1.62891753151314
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.225660365965
Vee = 149.282913033665
Vecp = 0.000000000000000E+000
T = 154.207789583238
State 2
---------
Vnn = 99.4498196070447
Ven = -556.920800945514
Vee = 149.129569452946
Vecp = 0.000000000000000E+000
T = 154.116200778490
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1005 -154.38895049
-0.1150 -154.38410977
-0.1358 -154.38059613
-0.1680 -154.37879265
-0.2170 -154.37823385
-0.2861 -154.37902167
-0.3854 -154.38173372
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1001 -154.32472629 0.06422420 1.74763005
-0.1138 -154.32243189 0.06167787 1.67834111
-0.1333 -154.31997117 0.06062497 1.64968998
-0.1647 -154.31907377 0.05971888 1.62503407
-0.2145 -154.31873373 0.05950013 1.61908160
-0.2836 -154.31970930 0.05931237 1.61397254
-0.3844 -154.32181165 0.05992207 1.63056329
=========== =================== =================== ===================
* Number of unique beta determinants 1023189
* Number of unique alpha determinants 1023189
.. >>>>> [ RES MEM : 59.731525 GB ] [ VIRT MEM : 66.945942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132168.802059 s ] [ CPU TIME: 8788546.863632 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 13453108
* Number of threads for diagonalization 72
* Memory(Gb) 22.51098620146513
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2851381451 0.000000 0.248E-02 -154.2252111071 0.000000 0.222E-02
2 -154.2964586303 0.000001 0.325E-03 -154.2354365843 0.000000 0.272E-03
3 -154.2968715649 0.000001 0.522E-04 -154.2357604452 0.000000 0.411E-04
4 -154.2969655656 0.000000 0.553E-05 -154.2358344004 0.000000 0.515E-05
5 -154.2969847409 0.000000 0.108E-05 -154.2358515310 0.000000 0.168E-05
6 -154.2969881692 0.000000 0.227E-06 -154.2358560533 0.000000 0.463E-06
7 -154.2969889595 0.000000 0.630E-07 -154.2358572313 0.000000 0.727E-07
8 -154.2969891791 0.000000 0.182E-07 -154.2358574528 0.000000 0.189E-07
9 -154.2969892450 0.000000 0.642E-08 -154.2358575011 0.000000 0.572E-08
10 -154.2969892634 0.000000 0.279E-08 -154.2358575177 0.000000 0.133E-08
11 -154.2969892703 0.000000 0.761E-09 -154.2358575223 0.000000 0.339E-09
12 -154.2969892728 0.000000 0.215E-09 -154.2358575234 0.000000 0.939E-10
13 -154.2969892735 0.000000 0.705E-10 -154.2358575237 0.000000 0.313E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 74.143696 GB ] [ VIRT MEM : 81.707348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196563.834816 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 59.309349 GB ] [ VIRT MEM : 66.270321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196565.599165 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2969892734836
* S^2 of state 1 0.1271455046340168E-10
* Energy of state 2 -154.2358575237002
* S^2 of state 2 0.4150251231243246E-12
* Saved determinants 13453108
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.027908 0.9728499
# Total weight 2.087108 0.9728499
.. >>>>> [ RES MEM : 57.717968 GB ] [ VIRT MEM : 62.631233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196890.057099 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 13192060
.. >>>>> [ RES MEM : 57.717968 GB ] [ VIRT MEM : 62.631233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196890.086750 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 13192060
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2969892734836
* PT2 Energy denominator -154.2358575237002
.. >>>>> [ RES MEM : 67.004539 GB ] [ VIRT MEM : 71.885639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196907.433400 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 9820924
.. >>>>> [ RES MEM : 67.004539 GB ] [ VIRT MEM : 71.885639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196907.454674 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 9820924
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 10225156
* Number of fragmented tasks 12724
* Number of threads for PT2 21
* Memory (Gb) 99.36643861785531
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3773522747 0.221E-02 0.5248560006 0.0132014311 12891.3462
4 -154.3773361696 0.143E-02 0.5253762904 0.0131799045 15154.9599
5 -154.3779565314 0.128E-02 0.5301186550 0.0132629495 16709.9337
6 -154.3776427273 0.107E-02 0.5277510816 0.0132155564 19085.4116
7 -154.3776765488 0.885E-03 0.5276848498 0.0132313302 20856.1805
8 -154.3774326735 0.803E-03 0.5256681305 0.0132049215 22244.1611
9 -154.3775011753 0.714E-03 0.5259737374 0.0132154259 24985.3077
12 -154.3773117648 0.574E-03 0.5240417496 0.0132026344 26136.0100
13 -154.3772298806 0.533E-03 0.5235239855 0.0131910086 27267.0835
14 -154.3773397768 0.505E-03 0.5242717649 0.0132073675 28018.8006
15 -154.3772833437 0.473E-03 0.5234874719 0.0132076676 30190.6929
17 -154.3773562964 0.421E-03 0.5240266884 0.0132165302 30584.2615
18 -154.3773019644 0.411E-03 0.5237950970 0.0132055634 31398.0994
19 -154.3773843778 0.398E-03 0.5240496516 0.0132255787 33214.1970
20 -154.3775797077 0.426E-03 0.5251508025 0.0132600129 34920.7006
22 -154.3776556876 0.426E-03 0.5255061136 0.0132753047 35385.2396
23 -154.3776422464 0.407E-03 0.5252947749 0.0132775595 35829.1437
24 -154.3776835028 0.392E-03 0.5257278577 0.0132833054 36827.2618
25 -154.3777241145 0.364E-03 0.5261144599 0.0132862148 37329.5927
26 -154.3775306299 0.401E-03 0.5251894167 0.0132506250 37529.7942
27 -154.3777339225 0.437E-03 0.5262402692 0.0132888072 39298.4375
28 -154.3777675197 0.434E-03 0.5264121528 0.0132953296 40177.9369
29 -154.3778265894 0.423E-03 0.5266295289 0.0133070302 41412.5347
30 -154.3777143002 0.424E-03 0.5260428740 0.0132848104 42899.7660
32 -154.3778011033 0.417E-03 0.5268786804 0.0132951461 43824.2699
33 -154.3777416735 0.408E-03 0.5265760183 0.0132842371 45288.1198
34 -154.3777716232 0.389E-03 0.5269516154 0.0132857440 46443.7252
35 -154.3776820144 0.389E-03 0.5264403758 0.0132694330 46766.5081
36 -154.3776214844 0.374E-03 0.5259788858 0.0132614068 47027.4767
37 -154.3776445765 0.365E-03 0.5261637139 0.0132637597 47289.0742
38 -154.3776452908 0.355E-03 0.5260700741 0.0132646219 48376.6092
40 -154.3776032876 0.345E-03 0.5258539920 0.0132558886 48954.1323
41 -154.3775600302 0.339E-03 0.5255698852 0.0132494519 49841.1537
42 -154.3776356031 0.339E-03 0.5260814269 0.0132613975 51052.0909
43 -154.3775936565 0.340E-03 0.5258656222 0.0132546985 52233.1003
44 -154.3775246178 0.339E-03 0.5253853723 0.0132436427 52511.5968
45 -154.3775064090 0.332E-03 0.5253603211 0.0132379003 53192.9716
46 -154.3775526721 0.328E-03 0.5257300189 0.0132449844 54181.9340
47 -154.3776341510 0.335E-03 0.5262605874 0.0132587180 54361.7079
48 -154.3776577483 0.328E-03 0.5263384697 0.0132633323 55074.3961
49 -154.3776949412 0.324E-03 0.5266416556 0.0132667470 55603.5106
50 -154.3776548724 0.320E-03 0.5263852057 0.0132597148 55639.7655
51 -154.3776377879 0.314E-03 0.5263516823 0.0132547018 56726.7833
52 -154.3776058759 0.310E-03 0.5260709155 0.0132517064 56978.8837
54 -154.3776406382 0.301E-03 0.5262537836 0.0132582331 57776.7706
55 -154.3777223853 0.307E-03 0.5267674401 0.0132720063 58448.5603
56 -154.3777059961 0.302E-03 0.5267214340 0.0132684736 59196.4326
58 -154.3776355198 0.304E-03 0.5264097723 0.0132536401 59729.2154
59 -154.3775738104 0.305E-03 0.5260691669 0.0132425338 60120.4025
61 -154.3776912405 0.307E-03 0.5268904783 0.0132608336 60172.3581
62 -154.3776993083 0.302E-03 0.5268873568 0.0132633348 60564.4221
63 -154.3777285861 0.299E-03 0.5270635545 0.0132676826 61764.5834
67 -154.3776672383 0.287E-03 0.5265831757 0.0132588713 62470.0629
68 -154.3777265595 0.289E-03 0.5269361379 0.0132689091 62694.0562
69 -154.3777365915 0.285E-03 0.5269456576 0.0132717114 63260.2614
70 -154.3777692714 0.276E-03 0.5271933697 0.0132752443 64606.8007
73 -154.3777269464 0.271E-03 0.5269918504 0.0132675442 64709.7787
74 -154.3777416838 0.267E-03 0.5270521600 0.0132704479 65243.4680
75 -154.3777601888 0.264E-03 0.5272255277 0.0132714717 66079.0799
77 -154.3778176538 0.260E-03 0.5276792650 0.0132795203 66135.5014
78 -154.3778436785 0.258E-03 0.5278501771 0.0132836266 66665.7667
79 -154.3778478328 0.255E-03 0.5277959109 0.0132863245 66802.1676
80 -154.3778120246 0.254E-03 0.5275885792 0.0132796755 67985.9527
82 -154.3778218018 0.248E-03 0.5275948678 0.0132819092 68623.9806
84 -154.3778528639 0.243E-03 0.5277852871 0.0132872303 69012.7690
85 -154.3778730504 0.241E-03 0.5278685589 0.0132913142 69457.7117
86 -154.3779130296 0.241E-03 0.5281482989 0.0132970877 69802.2523
87 -154.3779345754 0.239E-03 0.5282135185 0.0133019416 70654.9062
89 -154.3779746345 0.237E-03 0.5283495143 0.0133109638 70755.0046
90 -154.3779731584 0.234E-03 0.5283833395 0.0133096434 70998.6012
91 -154.3779506053 0.233E-03 0.5282122129 0.0133067983 71668.1186
92 -154.3779878365 0.233E-03 0.5284443994 0.0133131322 72299.6782
93 -154.3780133016 0.232E-03 0.5285883387 0.0133172657 72482.0387
94 -154.3780726367 0.237E-03 0.5289134447 0.0133277444 72653.8387
95 -154.3780287199 0.234E-03 0.5285598803 0.0133225538 73014.0019
96 -154.3779871820 0.235E-03 0.5282631652 0.0133163424 73327.5595
97 -154.3780308644 0.237E-03 0.5285072478 0.0133246766 73731.2971
98 -154.3780213064 0.235E-03 0.5284513586 0.0133230095 73982.3291
100 -154.3780507686 0.232E-03 0.5287243126 0.0133255434 74327.3961
101 -154.3780370706 0.230E-03 0.5286845773 0.0133227123 75121.4649
103 -154.3780026822 0.228E-03 0.5283710397 0.0133198606 75313.7011
104 -154.3780015163 0.225E-03 0.5283310759 0.0133203421 76232.8640
105 -154.3780306790 0.225E-03 0.5284824814 0.0133258066 76709.8874
107 -154.3780095268 0.221E-03 0.5283374371 0.0133223495 76872.1825
108 -154.3780389305 0.223E-03 0.5284480071 0.0133287690 77097.7095
109 -154.3780264916 0.222E-03 0.5283820318 0.0133268631 77749.9116
111 -154.3780232823 0.218E-03 0.5282968398 0.0133280408 78344.9218
113 -154.3780420974 0.215E-03 0.5285222863 0.0133288715 79601.7964
115 -154.3780243538 0.212E-03 0.5283748862 0.0133270732 79788.3038
117 -154.3780576885 0.210E-03 0.5286315325 0.0133314335 79967.3017
118 -154.3780577897 0.205E-03 0.5285411234 0.0133340314 80132.5331
119 -154.3780376506 0.204E-03 0.5284442062 0.0133299492 80190.1138
120 -154.3780349816 0.203E-03 0.5283878398 0.0133302325 80786.2509
121 -154.3780091828 0.202E-03 0.5282557642 0.0133257041 81371.5223
123 -154.3780303020 0.200E-03 0.5283645064 0.0133294411 81879.3427
124 -154.3780287870 0.198E-03 0.5283106472 0.0133298144 82769.6407
125 -154.3780808178 0.203E-03 0.5286435263 0.0133381419 83047.9002
126 -154.3780970892 0.202E-03 0.5287466399 0.0133406666 83545.5744
127 -154.3781151076 0.201E-03 0.5288527484 0.0133439392 83709.3364
128 -154.3781219225 0.200E-03 0.5288795333 0.0133454879 84454.1898
131 -154.3781034597 0.196E-03 0.5287980496 0.0133413685 84934.5075
132 -154.3780709701 0.197E-03 0.5286197326 0.0133354558 85046.1420
133 -154.3780454426 0.198E-03 0.5284675701 0.0133310510 85311.1579
134 -154.3780555307 0.197E-03 0.5285368755 0.0133320889 85758.1800
136 -154.3780410271 0.194E-03 0.5284393190 0.0133299082 86312.0597
137 -154.3780263298 0.193E-03 0.5282870745 0.0133287602 86812.2558
138 -154.3780455465 0.193E-03 0.5284158714 0.0133321996 87281.3042
139 -154.3780191148 0.193E-03 0.5282356661 0.0133280688 87355.2154
141 -154.3780388552 0.190E-03 0.5283890905 0.0133308433 87791.1320
142 -154.3780621087 0.190E-03 0.5285938742 0.0133332450 88202.4998
143 -154.3780401748 0.190E-03 0.5284492550 0.0133298736 90201.6139
148 -154.3780721124 0.187E-03 0.5286190507 0.0133356903 90229.3130
149 -154.3780606454 0.186E-03 0.5285434477 0.0133339991 90674.9172
150 -154.3780558786 0.185E-03 0.5285051293 0.0133333618 90732.1583
151 -154.3780385425 0.184E-03 0.5283984844 0.0133305121 91010.4394
152 -154.3780377758 0.183E-03 0.5284061925 0.0133302251 91549.1109
153 -154.3780247448 0.182E-03 0.5283081459 0.0133285066 91796.5893
154 -154.3780422472 0.182E-03 0.5284113247 0.0133314649 92523.1040
155 -154.3780201886 0.182E-03 0.5282682644 0.0133279326 93374.3741
157 -154.3780689221 0.180E-03 0.5286326837 0.0133342479 93499.3444
158 -154.3780800655 0.179E-03 0.5287140054 0.0133359301 93660.4803
159 -154.3780808976 0.178E-03 0.5287597065 0.0133354735 94297.6335
160 -154.3780621460 0.178E-03 0.5286395859 0.0133323782 94785.6860
162 -154.3781306276 0.184E-03 0.5290433296 0.0133439603 96137.1217
167 -154.3781158451 0.177E-03 0.5289218680 0.0133423482 96308.0592
168 -154.3781047651 0.176E-03 0.5288574830 0.0133405545 96512.7420
169 -154.3781188114 0.176E-03 0.5289485246 0.0133429157 96851.3207
170 -154.3781399303 0.176E-03 0.5290952035 0.0133461925 97759.6498
171 -154.3781171816 0.176E-03 0.5289347202 0.0133428107 97833.9007
172 -154.3781470198 0.178E-03 0.5291044681 0.0133481496 98765.5568
175 -154.3781571235 0.175E-03 0.5291457546 0.0133502280 99079.1572
176 -154.3781419935 0.175E-03 0.5290337964 0.0133482580 99235.1576
177 -154.3781486008 0.174E-03 0.5290546178 0.0133497820 99652.2538
180 -154.3781155194 0.172E-03 0.5288237355 0.0133445101 **********
181 -154.3781035488 0.173E-03 0.5287309591 0.0133428718 **********
182 -154.3781076076 0.172E-03 0.5287373814 0.0133438736 **********
184 -154.3781329049 0.171E-03 0.5289379736 0.0133470644 **********
185 -154.3781521007 0.171E-03 0.5290306547 0.0133509098 **********
186 -154.3781303575 0.172E-03 0.5289096120 0.0133470089 **********
188 -154.3781320827 0.171E-03 0.5288935383 0.0133476882 **********
190 -154.3781169418 0.170E-03 0.5288072557 0.0133450054 **********
191 -154.3781055365 0.169E-03 0.5287220590 0.0133436218 **********
192 -154.3780978095 0.168E-03 0.5286949804 0.0133419484 **********
193 -154.3781151790 0.168E-03 0.5288069195 0.0133447559 **********
194 -154.3780974704 0.169E-03 0.5286770915 0.0133420769 **********
198 -154.3780896617 0.165E-03 0.5286565900 0.0133399087 **********
199 -154.3781045020 0.165E-03 0.5287308410 0.0133425867 **********
201 -154.3781244976 0.164E-03 0.5288274034 0.0133464172 **********
202 -154.3781354486 0.163E-03 0.5289365741 0.0133472924 **********
203 -154.3781374811 0.163E-03 0.5289316823 0.0133481406 **********
204 -154.3781276113 0.162E-03 0.5288668231 0.0133464125 **********
205 -154.3781372087 0.162E-03 0.5289315155 0.0133477374 **********
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 66.690739 GB ] [ VIRT MEM : 74.305855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302881.599494 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 3392733
.. >>>>> [ RES MEM : 66.690739 GB ] [ VIRT MEM : 74.305855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302881.607033 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 3392733
* Number of comb teeth 100
* pt2_n_tasks_max 340
* Number of tasks 3634807
* Number of fragmented tasks 7364
* Number of threads for PT2 22
* Memory (Gb) 103.4597577412054
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3196628328 0.140E-02 0.5343629040 0.0141188649 8303.0662
4 -154.3188128658 0.143E-02 0.5316967984 0.0139077249 9419.4498
5 -154.3187818722 0.109E-02 0.5326223183 0.0138768691 10681.3420
6 -154.3183274463 0.999E-03 0.5303467091 0.0137792557 11786.7514
7 -154.3182153589 0.858E-03 0.5289689038 0.0137703248 12469.5104
8 -154.3178467698 0.851E-03 0.5263820809 0.0137159507 13737.1775
9 -154.3176223789 0.779E-03 0.5253619682 0.0136734444 15005.5049
11 -154.3174160243 0.671E-03 0.5238713852 0.0136409027 15067.2520
12 -154.3174414625 0.593E-03 0.5244921876 0.0136355484 16121.9767
13 -154.3174850385 0.523E-03 0.5251603762 0.0136321813 16176.2917
14 -154.3174390812 0.486E-03 0.5246919927 0.0136281247 17608.4713
15 -154.3172174698 0.505E-03 0.5237484436 0.0135810718 17650.9819
16 -154.3170592668 0.502E-03 0.5222548075 0.0135670485 17772.4382
17 -154.3171472225 0.480E-03 0.5226333057 0.0135889456 18021.4147
18 -154.3171502248 0.452E-03 0.5232483994 0.0135752585 19176.8599
19 -154.3171144553 0.435E-03 0.5231738998 0.0135668419 19336.1735
20 -154.3173798213 0.492E-03 0.5249908597 0.0136049142 20819.9610
21 -154.3172917903 0.473E-03 0.5247076478 0.0135830204 21127.0177
22 -154.3171761343 0.470E-03 0.5240948409 0.0135625367 21345.5098
24 -154.3170609858 0.448E-03 0.5230005058 0.0135541200 21980.3377
25 -154.3169351142 0.455E-03 0.5225332612 0.0135266903 22107.3070
26 -154.3170094896 0.443E-03 0.5231252780 0.0135359307 22156.9466
27 -154.3171245808 0.442E-03 0.5239938636 0.0135506959 23095.9458
28 -154.3172639820 0.426E-03 0.5248195304 0.0135759211 23912.3479
29 -154.3173679196 0.432E-03 0.5254466154 0.0135926726 24486.1255
30 -154.3173655842 0.417E-03 0.5254759068 0.0135914268 25244.7060
32 -154.3172478819 0.405E-03 0.5246481215 0.0135735468 26713.0416
34 -154.3175234294 0.441E-03 0.5261367703 0.0136278018 26815.3416
35 -154.3174496198 0.435E-03 0.5257890341 0.0136126246 27066.7605
36 -154.3173514162 0.437E-03 0.5253460667 0.0135912181 27507.2378
37 -154.3172888742 0.429E-03 0.5250139023 0.0135803912 27817.6578
38 -154.3173275015 0.421E-03 0.5250795936 0.0135920232 28462.9697
41 -154.3172238215 0.395E-03 0.5243708879 0.0135745251 29347.4125
42 -154.3172225726 0.385E-03 0.5243064226 0.0135750921 30046.9488
43 -154.3172050828 0.377E-03 0.5240468097 0.0135762215 30669.4028
47 -154.3171704249 0.349E-03 0.5240055911 0.0135655050 31120.4056
48 -154.3171255996 0.345E-03 0.5237624240 0.0135567738 31764.0608
50 -154.3171457130 0.331E-03 0.5238032106 0.0135617767 32033.8204
51 -154.3170971708 0.328E-03 0.5234335786 0.0135546981 32288.8588
52 -154.3170744365 0.323E-03 0.5232099934 0.0135532600 33072.5003
54 -154.3170476977 0.309E-03 0.5230888202 0.0135469581 33290.7986
56 -154.3170119250 0.303E-03 0.5228694278 0.0135408684 33350.5155
58 -154.3170005274 0.295E-03 0.5227397303 0.0135395321 33688.7795
60 -154.3170600035 0.324E-03 0.5231739785 0.0135464845 33744.3980
61 -154.3170526188 0.319E-03 0.5232124046 0.0135434249 34092.0633
62 -154.3170641444 0.314E-03 0.5232712933 0.0135452787 34621.5988
63 -154.3170702432 0.309E-03 0.5232875703 0.0135475936 34962.8050
68 -154.3170221846 0.292E-03 0.5229882409 0.0135391865 35326.1468
69 -154.3170454444 0.289E-03 0.5231500552 0.0135427095 35679.5225
70 -154.3171380491 0.285E-03 0.5237262501 0.0135567445 35700.0871
71 -154.3171805575 0.284E-03 0.5240648630 0.0135619351 35897.9653
72 -154.3172416956 0.287E-03 0.5244445709 0.0135714190 35973.6422
73 -154.3173325193 0.296E-03 0.5249744397 0.0135876726 36197.7759
74 -154.3173885109 0.298E-03 0.5252911028 0.0135979362 36791.0658
75 -154.3173767080 0.294E-03 0.5251579252 0.0135976684 36847.6170
76 -154.3173889508 0.290E-03 0.5252171893 0.0136008995 36912.3473
77 -154.3173576768 0.288E-03 0.5250287307 0.0135955548 37326.4092
78 -154.3174044723 0.288E-03 0.5252541399 0.0136052324 37466.7680
79 -154.3173871214 0.285E-03 0.5250913378 0.0136033725 38124.7304
82 -154.3174344316 0.283E-03 0.5254519697 0.0136110061 38372.6534
83 -154.3174682939 0.282E-03 0.5256078363 0.0136178120 38657.1347
84 -154.3174771615 0.279E-03 0.5256025363 0.0136208645 39263.6502
86 -154.3175121070 0.277E-03 0.5259264542 0.0136243721 39384.8467
88 -154.3175262655 0.271E-03 0.5260241724 0.0136266449 39577.0513
89 -154.3175293254 0.268E-03 0.5261179463 0.0136254101 39876.8638
91 -154.3176150112 0.270E-03 0.5266898886 0.0136385670 40140.5710
92 -154.3176982819 0.270E-03 0.5271908810 0.0136526021 40422.4319
94 -154.3177221121 0.267E-03 0.5272015009 0.0136595268 40489.6055
95 -154.3177082425 0.265E-03 0.5270932147 0.0136576481 40626.4519
96 -154.3177494863 0.265E-03 0.5273093245 0.0136658657 40762.9271
97 -154.3177394156 0.262E-03 0.5272347816 0.0136643024 41344.9490
100 -154.3177021244 0.255E-03 0.5269617351 0.0136595698 41483.1429
103 -154.3177384190 0.261E-03 0.5271986306 0.0136649245 41915.8555
104 -154.3177139492 0.260E-03 0.5270498342 0.0136608285 42290.0865
105 -154.3177439851 0.259E-03 0.5271872164 0.0136670050 43594.8661
113 -154.3176242912 0.255E-03 0.5261695303 0.0136555168 43648.5237
114 -154.3175913076 0.249E-03 0.5260260971 0.0136488699 44119.2331
118 -154.3176039355 0.242E-03 0.5261506302 0.0136503724 44880.1495
122 -154.3175397306 0.240E-03 0.5257331438 0.0136408393 44932.0962
123 -154.3175931838 0.240E-03 0.5260846248 0.0136496503 45478.7361
124 -154.3175649800 0.239E-03 0.5259312533 0.0136444642 45623.9244
125 -154.3175686448 0.238E-03 0.5259428505 0.0136450918 45901.9054
126 -154.3175510944 0.236E-03 0.5258623684 0.0136413222 46343.8147
128 -154.3175659732 0.233E-03 0.5259521512 0.0136439716 46519.0047
131 -154.3175069336 0.230E-03 0.5255875442 0.0136335450 46768.4519
133 -154.3174978101 0.227E-03 0.5255755821 0.0136311293 46784.0080
134 -154.3174788318 0.226E-03 0.5254793610 0.0136274161 47141.8198
135 -154.3174787978 0.224E-03 0.5254892240 0.0136268497 47214.4212
136 -154.3174734817 0.223E-03 0.5254638590 0.0136252945 47331.5923
137 -154.3174530122 0.223E-03 0.5253560354 0.0136214629 47608.2782
138 -154.3174865056 0.224E-03 0.5255823271 0.0136269611 47896.8949
139 -154.3174789943 0.222E-03 0.5255492166 0.0136254230 48136.8122
141 -154.3175371429 0.224E-03 0.5258626554 0.0136355393 48239.2330
142 -154.3175379953 0.224E-03 0.5258665415 0.0136357196 48277.1062
143 -154.3175142340 0.224E-03 0.5256740513 0.0136328545 48889.1096
146 -154.3175057118 0.222E-03 0.5255666738 0.0136333787 49411.0019
148 -154.3174981184 0.220E-03 0.5254884315 0.0136326488 49627.3130
149 -154.3174952670 0.219E-03 0.5254955509 0.0136314057 49983.3675
151 -154.3175328671 0.214E-03 0.5258415074 0.0136350304 50074.3495
152 -154.3175636523 0.214E-03 0.5260267791 0.0136402582 50328.7252
153 -154.3175551006 0.213E-03 0.5259585383 0.0136390410 50390.0892
154 -154.3175439523 0.212E-03 0.5258907516 0.0136375027 50719.2209
155 -154.3175512934 0.211E-03 0.5259212276 0.0136393543 51019.0538
156 -154.3175334495 0.210E-03 0.5258161612 0.0136360583 51058.6245
158 -154.3175347245 0.208E-03 0.5258058265 0.0136366600 51155.3111
159 -154.3175285012 0.207E-03 0.5258023559 0.0136348103 51731.8651
160 -154.3175254883 0.206E-03 0.5257604391 0.0136349982 51830.9280
163 -154.3175131810 0.202E-03 0.5256743530 0.0136324630 51965.7161
165 -154.3175311766 0.200E-03 0.5257452489 0.0136362983 52236.2274
168 -154.3175295369 0.197E-03 0.5256812191 0.0136378076 52485.5123
169 -154.3175477850 0.197E-03 0.5257866958 0.0136410501 52664.7098
170 -154.3175634762 0.196E-03 0.5258758608 0.0136437385 53153.3279
171 -154.3175783439 0.196E-03 0.5260063340 0.0136452624 53384.4837
172 -154.3175895891 0.195E-03 0.5260384651 0.0136481246 53658.8941
175 -154.3176096418 0.192E-03 0.5262242264 0.0136502255 53899.6855
176 -154.3176004295 0.191E-03 0.5261573408 0.0136488119 53945.8454
177 -154.3176063463 0.190E-03 0.5261692824 0.0136503369 54195.2300
181 -154.3176239967 0.189E-03 0.5262803700 0.0136532512 54576.5144
182 -154.3176147091 0.190E-03 0.5262883282 0.0136498465 54580.0257
184 -154.3175906308 0.189E-03 0.5261710985 0.0136452009 54995.8041
188 -154.3176178778 0.185E-03 0.5262586018 0.0136517173 55157.6342
189 -154.3176029832 0.185E-03 0.5261783340 0.0136489239 55280.9791
190 -154.3175987507 0.184E-03 0.5261905152 0.0136474611 55766.1393
192 -154.3175846027 0.183E-03 0.5261484342 0.0136441031 55917.6644
194 -154.3175886570 0.181E-03 0.5261507194 0.0136455010 56213.2023
197 -154.3176109407 0.178E-03 0.5263637931 0.0136476700 56516.2780
198 -154.3176196007 0.177E-03 0.5263974889 0.0136498162 56721.5886
201 -154.3176110306 0.175E-03 0.5263059516 0.0136492498 56730.6865
203 -154.3176301614 0.174E-03 0.5264383665 0.0136522300 57051.2646
204 -154.3176226960 0.174E-03 0.5263726984 0.0136515778 57122.8974
207 -154.3176726159 0.175E-03 0.5266456191 0.0136612594 57451.3907
208 -154.3176681823 0.174E-03 0.5266168084 0.0136605255 57723.2554
212 -154.3176611754 0.171E-03 0.5265512699 0.0136596343 57755.9243
213 -154.3176663222 0.170E-03 0.5266150580 0.0136597541 58029.4386
214 -154.3176715544 0.169E-03 0.5266573417 0.0136604550 58389.1554
215 -154.3176809695 0.169E-03 0.5266960858 0.0136623711 58454.5228
218 -154.3176492321 0.168E-03 0.5265226492 0.0136567241 58726.5706
220 -154.3176394076 0.166E-03 0.5264623093 0.0136547762 58782.0943
221 -154.3176282114 0.166E-03 0.5263843819 0.0136530694 58948.1874
222 -154.3176363277 0.166E-03 0.5264698277 0.0136538089 59028.8735
224 -154.3176425247 0.165E-03 0.5265563923 0.0136540083 59135.7097
226 -154.3176641223 0.162E-03 0.5267232752 0.0136569614 59411.7117
227 -154.3176726782 0.162E-03 0.5268108284 0.0136577657 59448.6343
228 -154.3176810282 0.161E-03 0.5268595411 0.0136591965 59557.7870
========== ================= =========== =============== =============== =================
n_d = 19025567
Using pt2-matching weight in selection
# PT2 weight 1.027908 0.9728499
# Total weight 2.087108 0.9728499
.. >>>>> [ RES MEM : 63.369946 GB ] [ VIRT MEM : 68.249821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362482.694009 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 13192060
.. >>>>> [ RES MEM : 63.369946 GB ] [ VIRT MEM : 68.249821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362482.723145 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 13192060
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.9903141 1.009781
# Total weight 2.010776 1.009781
* Correlation ratio 0.8914343107325258
Summary at N_det = 13453108
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.29698927 -154.23585752
# Excit. (au) 0.00000000 0.06113175
# Excit. (eV) 0.00000000 1.66348029
# PT2 -0.08114794 0.00016160 -0.08182350 0.00016112
# rPT2 -0.08007906 0.00015947 -0.08072092 0.00015895
#
# E+PT2 -154.37813721 0.00016160 -154.31768103 0.00016112
# E+rPT2 -154.37706833 0.00015947 -154.31657845 0.00015895
# Excit. (au) 0.00000000 0.00022854 0.06045618 0.00022820
# Excit. (eV) 0.00000000 0.00621891 1.64509711 0.00620959
# ============ ============================= =============================
N_det = 13453108
N_states = 2
N_sop = 706333
* State 1
< S^2 > = 1.271455046340168E-011
E = -154.296989273484
Variance = 0.528931515479606
PT norm = 0.115532408582556
PT2 = -8.114793521871549E-002
rPT2 = -8.007906093942395E-002
E+PT2 = -154.378137208702 +/- 1.616026422183958E-004
E+rPT2 = -154.377068334423 +/- 1.594740248078944E-004
* State 2
< S^2 > = 4.150251231243246E-013
E = -154.235857523700
Variance = 0.526859541072251
PT norm = 0.116872565417827
PT2 = -8.182350453386966E-002
rPT2 = -8.072092160024910E-002
E+PT2 = -154.317681028234 +/- 1.611176644720574E-004
E+rPT2 = -154.316578445300 +/- 1.589465818697697E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.113174978341362E-002 1.66348029073366
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.045618046825946E-002 1.64509710614031
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.048988912257869E-002 1.64601436570323
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.244138290662
Vee = 149.267090544279
Vecp = 0.000000000000000E+000
T = 154.230238865855
State 2
---------
Vnn = 99.4498196070447
Ven = -556.920480503094
Vee = 149.102541309683
Vecp = 0.000000000000000E+000
T = 154.132262062666
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0904 -154.38902942
-0.1005 -154.38899344
-0.1150 -154.38603332
-0.1358 -154.38274488
-0.1680 -154.38049291
-0.2170 -154.37942279
-0.2861 -154.37973239
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0905 -154.32413939 0.06489003 1.76574826
-0.1001 -154.32441037 0.06458307 1.75739565
-0.1138 -154.32315196 0.06288135 1.71108945
-0.1333 -154.32110574 0.06163914 1.67728709
-0.1647 -154.31994382 0.06054909 1.64762524
-0.2145 -154.31933454 0.06008825 1.63508510
-0.2836 -154.31998461 0.05974778 1.62582060
=========== =================== =================== ===================
* Number of unique beta determinants 2031652
* Number of unique alpha determinants 2031652
.. >>>>> [ RES MEM : 77.622856 GB ] [ VIRT MEM : 88.216694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 385420.088276 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 32478679
* Number of threads for diagonalization 72
* Memory(Gb) 52.34486347809434
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2969892740 0.000000 0.196E-02 -154.2358575250 0.000000 0.193E-02
2 -154.3065913971 0.000000 0.241E-03 -154.2449476394 0.000000 0.244E-03
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