loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
7266883428
CBD/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

5032 lines
272 KiB
Plaintext
Raw Blame History

Date: 25/02/2021 15:56:15
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.1.8:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000887 s ] [ CPU TIME: 0.144504 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002689 s ] [ CPU TIME: 0.244109 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: 0.223908 s ] [ CPU TIME: 12.829131 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.263848 s ] [ CPU TIME: 12.829956 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034508 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.306670 s ] [ CPU TIME: 15.704394 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.310361 s ] [ CPU TIME: 15.941763 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034595 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317392 s ] [ CPU TIME: 16.294444 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.323632 s ] [ CPU TIME: 16.595254 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.328275 s ] [ CPU TIME: 16.900854 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329443 s ] [ CPU TIME: 16.980678 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036457 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.485999 s ] [ CPU TIME: 26.192422 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.489130 s ] [ CPU TIME: 26.394054 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036659 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.494626 s ] [ CPU TIME: 26.749280 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.496972 s ] [ CPU TIME: 26.901044 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 8020.21810800000 s
wall time : 127.662062883377 s ( x 62.8238172473109 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.645206 GB ] [ VIRT MEM : 13.293484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.159376 s ] [ CPU TIME: 8040.026415 s ] <<<<< ..
Buffers : 527.9827 MB / core
10.31250 % in 114.805963039398 s 11129.6812667847 MB
10.62500 % in 168.185486078262 s 11184.8842658997 MB
59.06250 % in 255.422142028809 s 11121.1991920471 MB
84.06250 % in 301.234939098358 s 11102.5180664062 MB
98.12500 % in 360.603337049484 s 10837.4994888306 MB
Molecular integrals provided:
Size of MO map 10820.7514419556 MB
Number of MO integrals: 560248075
cpu time : 24312.1808690000 s
wall time : 369.820280075073 s ( x 65.7405290593167 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.814695 s ] [ CPU TIME: 32349.543835 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.816026 s ] [ CPU TIME: 32349.633251 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.822406 s ] [ CPU TIME: 32350.061759 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.822980 s ] [ CPU TIME: 32350.100812 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 21.538811 GB ] [ VIRT MEM : 28.223835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.854595 s ] [ CPU TIME: 32352.220648 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.897885 s ] [ CPU TIME: 32355.130830 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.898496 s ] [ CPU TIME: 32355.173455 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.231445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.899603 s ] [ CPU TIME: 32355.250731 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.907367 s ] [ CPU TIME: 32355.774137 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.907971 s ] [ CPU TIME: 32355.818381 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.916667 s ] [ CPU TIME: 32356.425906 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.917276 s ] [ CPU TIME: 32356.469221 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.420871 s ] [ CPU TIME: 32439.934679 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.434019 s ] [ CPU TIME: 32439.935471 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.465897 s ] [ CPU TIME: 32442.029247 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.466536 s ] [ CPU TIME: 32442.073488 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.480734 s ] [ CPU TIME: 32443.059133 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.502032 s ] [ CPU TIME: 32444.525519 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.596513 s ] [ CPU TIME: 32451.150782 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.597151 s ] [ CPU TIME: 32451.196838 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.597794 s ] [ CPU TIME: 32451.241685 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.598528 s ] [ CPU TIME: 32451.293184 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.598802 s ] [ CPU TIME: 32451.313117 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.599505 s ] [ CPU TIME: 32451.362005 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.611413 s ] [ CPU TIME: 32452.199059 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.612118 s ] [ CPU TIME: 32452.249242 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.612773 s ] [ CPU TIME: 32452.295219 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.613698 s ] [ CPU TIME: 32452.360036 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.616035 s ] [ CPU TIME: 32452.523795 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.616804 s ] [ CPU TIME: 32452.573742 s ] <<<<< ..
* Energy of state 1 -153.6925567974911
* S^2 of state 1 0.000000000000000
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.682868 s ] [ CPU TIME: 32457.189493 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.683739 s ] [ CPU TIME: 32457.250983 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.685081 s ] [ CPU TIME: 32457.345774 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.685439 s ] [ CPU TIME: 32457.371211 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.685717 s ] [ CPU TIME: 32457.391283 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6925567974911
* PT2 Energy denominator 98.83857163661575
* Estimated memory/thread (Gb) 0.2831220626831055E-06
* 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 : 23.806236 GB ] [ VIRT MEM : 30.605892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.732445 s ] [ CPU TIME: 32460.005806 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 23.808861 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.518093 s ] [ CPU TIME: 32490.002571 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.809307 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.525711 s ] [ CPU TIME: 32490.526051 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 9
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.500000 0.5000000
# Total weight 1.500000 5.0000001E+19
.. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.566789 s ] [ CPU TIME: 32493.341339 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 2.5000001E+19
* Correlation ratio -0.7199613100994867E-02
Summary at N_det = 9
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.69255680 98.83857164
# Excit. (au) 0.00000000 252.53112843
# Excit. (eV) 0.00000000 6871.72470010
# PT2 -0.92508341 0.00000000 0.00000000 0.00000000
# rPT2 -0.60997485 0.00000000 0.00000000 0.00000000
#
# E+PT2 -154.61764021 0.00000000 98.83857164 0.00000000
# E+rPT2 -154.30253164 0.00000000 98.83857164 0.00000000
# Excit. (au) 0.00000000 0.00000000 253.45621185 0.00000000
# Excit. (eV) 0.00000000 0.00000000 6896.89751179 0.00000000
# ============ ============================= =============================
N_det = 9
N_states = 2
N_sop = 4
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.692556797491
Variance = 2.48884127217129
PT norm = 0.718743850955894
PT2 = -0.925083413700598
rPT2 = -0.609974846572959
E+PT2 = -154.617640211192 +/- 0.000000000000000E+000
E+rPT2 = -154.302531644064 +/- 0.000000000000000E+000
* State 2
< S^2 > = 0.000000000000000E+000
E = 98.8385716366158
Variance = 0.000000000000000E+000
PT norm = 0.000000000000000E+000
PT2 = 0.000000000000000E+000
rPT2 = 0.000000000000000E+000
E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000
E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 252.531128434107 6871.72470009757
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 253.456211847807 6896.89751179408
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 253.141103280680 6888.32296758889
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.568245 s ] [ CPU TIME: 32493.442900 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385716366158
Ven = -556.190528099455
Vee = 149.878560239527
Vecp = 0.000000000000000E+000
T = 153.780839425821
State 2
---------
Vnn = 98.8385716366158
Ven = 0.000000000000000E+000
Vee = 0.000000000000000E+000
Vecp = 0.000000000000000E+000
T = 0.000000000000000E+000
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.654678 s ] [ CPU TIME: 32499.393981 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.657673 s ] [ CPU TIME: 32499.590062 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.662935 s ] [ CPU TIME: 32499.945785 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.969673 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.865650 s ] [ CPU TIME: 32514.105452 s ] <<<<< ..
* Energy of state 1 -153.7385105187638
* S^2 of state 1 -0.9912457108060913E-18
* Energy of state 2 -153.5504017173390
* S^2 of state 2 -0.2558522555435676E-17
* Saved determinants 9
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 0.2596816
.. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.926536 s ] [ CPU TIME: 32518.380861 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.926861 s ] [ CPU TIME: 32518.404393 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7385105187638
* PT2 Energy denominator -153.5504017173390
.. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.938121 s ] [ CPU TIME: 32519.201083 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.938407 s ] [ CPU TIME: 32519.221658 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 9
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8198325868695974E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4859506463 0.873E-01 2.3417383816 0.3001256190 6.2865
8 -154.5494603366 0.00 2.3990170830 0.3476198679 6.2867
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.259421 s ] [ CPU TIME: 32588.938772 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.259626 s ] [ CPU TIME: 32588.940231 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 9
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8198325868695974E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3661451594 0.992E-01 2.3707235901 0.4021015325 6.4559
8 -154.4439475141 0.00 2.4300627945 0.4780916572 6.4560
========== ================= =========== =============== =============== =================
n_d = 12
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 0.2596816
.. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 546.770693 s ] [ CPU TIME: 32659.646510 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 546.770979 s ] [ CPU TIME: 32659.666461 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 2.229486 0.2523003
# Total weight 2.229486 0.2620710
* Correlation ratio 0.6465067206101270E-01
Summary at N_det = 9
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.73851052 -153.55040172
# Excit. (au) 0.00000000 0.18810880
# Excit. (eV) 0.00000000 5.11870321
# PT2 -0.81094982 0.00000000 -0.89354580 0.00000000
# rPT2 -0.60176452 0.00000000 -0.60452665 0.00000000
#
# E+PT2 -154.54946034 0.00000000 -154.44394751 0.00000000
# E+rPT2 -154.34027503 0.00000000 -154.15492837 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.10551282 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.87115126 0.00000000
# ============ ============================= =============================
N_det = 9
N_states = 2
N_sop = 4
* State 1
< S^2 > = -9.912457108060913E-019
E = -153.738510518764
Variance = 2.39901708303218
PT norm = 0.589592967995055
PT2 = -0.810949817809979
rPT2 = -0.601764516182251
E+PT2 = -154.549460336574 +/- 0.000000000000000E+000
E+rPT2 = -154.340275034946 +/- 0.000000000000000E+000
* State 2
< S^2 > = -2.558522555435676E-018
E = -153.550401717339
Variance = 2.43006279454422
PT norm = 0.691441723651340
PT2 = -0.893545796768234
rPT2 = -0.604526649218304
E+PT2 = -154.443947514107 +/- 0.000000000000000E+000
E+rPT2 = -154.154928366557 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.188108801424789 5.11870320729099
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.105512822466535 2.87115126288079
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.185346668388718 5.04354170967038
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.075909116217
Vee = 149.695918372441
Vecp = 0.000000000000000E+000
T = 153.802908588397
State 2
---------
Vnn = 98.8385716366158
Ven = -554.720625040982
Vee = 148.718429227658
Vecp = 0.000000000000000E+000
T = 153.613222459369
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6100 -157.10662331
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
0.0000 98.83857164 255.94519495 6964.62621826
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.994389 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 546.875811 s ] [ CPU TIME: 32666.560398 s ] <<<<< ..
* Energy of state 1 -153.7653767214966
* S^2 of state 1 0.2069502790972274E-17
* Energy of state 2 -153.5851686105737
* S^2 of state 2 0.2242171355456915E-17
* Saved determinants 19
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 2.229486 0.2523003
# Total weight 2.229486 0.2800434
.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 546.946640 s ] [ CPU TIME: 32671.338671 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 546.946938 s ] [ CPU TIME: 32671.359672 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7653767214966
* PT2 Energy denominator -153.5851686105737
.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 546.951970 s ] [ CPU TIME: 32671.702830 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 546.952257 s ] [ CPU TIME: 32671.723121 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 19
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8222437698394060E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4441796905 0.102 2.2896688845 0.2522029173 6.8504
18 -154.5243323149 0.00 2.3357825289 0.3065838100 6.8507
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 553.828288 s ] [ CPU TIME: 32805.414842 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 553.828501 s ] [ CPU TIME: 32805.416109 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 19
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8222437698394060E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3050248800 0.112 2.3199628301 0.2952284803 6.4947
18 -154.3788764130 0.00 2.3524926534 0.3502210777 6.5774
========== ================= =========== =============== =============== =================
n_d = 26
Using pt2-matching weight in selection
# PT2 weight 2.229486 0.2523003
# Total weight 2.229486 0.2800434
.. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 560.444941 s ] [ CPU TIME: 32938.198816 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 560.445219 s ] [ CPU TIME: 32938.217967 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.451310 0.5167744
# Total weight 1.451310 0.5735992
* Correlation ratio 0.1054313528349173
Summary at N_det = 19
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.76537672 -153.58516861
# Excit. (au) 0.00000000 0.18020811
# Excit. (eV) 0.00000000 4.90371438
# PT2 -0.75895559 0.00000000 -0.79370780 0.00000000
# rPT2 -0.58087020 0.00000000 -0.58783544 0.00000000
#
# E+PT2 -154.52433231 0.00000000 -154.37887641 0.00000000
# E+rPT2 -154.34624692 0.00000000 -154.17300405 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.14545590 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.95805824 0.00000000
# ============ ============================= =============================
N_det = 19
N_states = 2
N_sop = 9
* State 1
< S^2 > = 2.069502790972274E-018
E = -153.765376721497
Variance = 2.33578252891925
PT norm = 0.553700108330163
PT2 = -0.758955593402874
rPT2 = -0.580870195707768
E+PT2 = -154.524332314900 +/- 0.000000000000000E+000
E+rPT2 = -154.346246917204 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.242171355456915E-018
E = -153.585168610574
Variance = 2.35249265338310
PT norm = 0.591794793605465
PT2 = -0.793707802385649
rPT2 = -0.587835440782052
E+PT2 = -154.378876412959 +/- 0.000000000000000E+000
E+rPT2 = -154.173004051356 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.180208110922933 4.90371438430477
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.145455901940158 3.95805824151285
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.173242865848664 4.71418033788491
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.154638159937
Vee = 149.693145958774
Vecp = 0.000000000000000E+000
T = 153.857543843051
State 2
---------
Vnn = 98.8385716366158
Ven = -554.671017660039
Vee = 148.580526607420
Vecp = 0.000000000000000E+000
T = 153.666750805430
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6018 -154.51226756
-0.6100 -155.08463388
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.6045 -154.80959835 -0.29733080 -8.09078621
0.0000 98.73922212 253.82385600 6906.90162273
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 24.011990 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 560.517439 s ] [ CPU TIME: 32942.934141 s ] <<<<< ..
* Energy of state 1 -153.7846384815610
* S^2 of state 1 -0.2181359746447208E-18
* Energy of state 2 -153.5898118073389
* S^2 of state 2 -0.3282225448131297E-17
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.451310 0.5167744
# Total weight 1.451310 0.5717093
.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 560.629574 s ] [ CPU TIME: 32950.738588 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 560.629857 s ] [ CPU TIME: 32950.759391 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7846384815610
* PT2 Energy denominator -153.5898118073389
.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 560.634963 s ] [ CPU TIME: 32951.120203 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 560.635241 s ] [ CPU TIME: 32951.140468 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8273092210292816E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4184674890 0.109 2.1667994168 0.2269074516 9.3645
39 -154.5052366563 0.00 2.2910454772 0.2760286658 9.3651
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.049415 s ] [ CPU TIME: 33254.442759 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570.049703 s ] [ CPU TIME: 33254.460916 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8273092210292816E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3139505022 0.106 2.3228350548 0.2960608322 8.9843
39 -154.3779490461 0.00 2.3569921547 0.3415726658 8.9849
========== ================= =========== =============== =============== =================
n_d = 56
Using pt2-matching weight in selection
# PT2 weight 1.451310 0.5167744
# Total weight 1.451310 0.5717093
.. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.061166 s ] [ CPU TIME: 33553.141655 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.061457 s ] [ CPU TIME: 33553.159988 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8940538 1.118501
# Total weight 0.8940538 1.237402
* Correlation ratio 0.1344512436675097
Summary at N_det = 40
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.78463848 -153.58981181
# Excit. (au) 0.00000000 0.19482667
# Excit. (eV) 0.00000000 5.30150591
# PT2 -0.72059817 0.00000000 -0.78813724 0.00000000
# rPT2 -0.56471943 0.00000000 -0.58747264 0.00000000
#
# E+PT2 -154.50523666 0.00000000 -154.37794905 0.00000000
# E+rPT2 -154.34935791 0.00000000 -154.17728445 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.12728761 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.46367365 0.00000000
# ============ ============================= =============================
N_det = 40
N_states = 2
N_sop = 18
* State 1
< S^2 > = -2.181359746447208E-019
E = -153.784638481561
Variance = 2.29104547716558
PT norm = 0.525384302933188
PT2 = -0.720598174764976
rPT2 = -0.564719425273207
E+PT2 = -154.505236656326 +/- 0.000000000000000E+000
E+rPT2 = -154.349357906834 +/- 0.000000000000000E+000
* State 2
< S^2 > = -3.282225448131297E-018
E = -153.589811807339
Variance = 2.35699215471206
PT norm = 0.584442183432638
PT2 = -0.788137238753141
rPT2 = -0.587472642264630
E+PT2 = -154.377949046092 +/- 0.000000000000000E+000
E+rPT2 = -154.177284449604 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.194826674222099 5.30150590856444
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.127287610233935 3.46367364959981
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.172073457230681 4.68235909614521
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.338526208309
Vee = 149.783740737048
Vecp = 0.000000000000000E+000
T = 153.931575353084
State 2
---------
Vnn = 98.8385716366158
Ven = -555.234696333740
Vee = 148.974389452334
Vecp = 0.000000000000000E+000
T = 153.831923437452
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5809 -154.45813515
-0.6018 -154.48923439
-0.6100 -154.82796858
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5878 -161.10845078 -6.65031563 -180.96437640
-0.6045 -154.88142081 -0.39218642 -10.67194028
0.0000 98.70181471 253.52978329 6898.89949346
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 24.026627 GB ] [ VIRT MEM : 30.833755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.149702 s ] [ CPU TIME: 33558.656746 s ] <<<<< ..
* Energy of state 1 -153.8017165319182
* S^2 of state 1 0.2691477358064374E-17
* Energy of state 2 -153.6260305186090
* S^2 of state 2 0.4747764799366978E-18
* Saved determinants 99
--------------------------------------------------------------------------------
* Number of unique beta determinants 47
* Number of unique alpha determinants 47
Using pt2-matching weight in selection
# PT2 weight 0.8940538 1.118501
# Total weight 0.8940538 1.206797
.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.483457 s ] [ CPU TIME: 33574.739031 s ] <<<<< ..
* Number of generators 99
.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.483736 s ] [ CPU TIME: 33574.758743 s ] <<<<< ..
* Number of selectors 99
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8017165319182
* PT2 Energy denominator -153.6260305186090
.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.488992 s ] [ CPU TIME: 33575.114337 s ] <<<<< ..
* Number of generators 99
.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.489266 s ] [ CPU TIME: 33575.133566 s ] <<<<< ..
* Number of selectors 99
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 99
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8415397901088000E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4139035140 0.959E-01 2.1542767222 0.2100382051 13.0933
70 -154.4862265037 0.525E-02 2.2529760131 0.2494006547 15.9491
95 -154.4929621704 0.00 2.2524915291 0.2539675202 16.4827
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 596.006392 s ] [ CPU TIME: 34508.195522 s ] <<<<< ..
* Number of generators 99
.. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 596.006674 s ] [ CPU TIME: 34508.213083 s ] <<<<< ..
* Number of selectors 99
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 99
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8415397901088000E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2701550622 0.972E-01 2.1865543921 0.2344559009 13.2556
71 -154.3381646028 0.665E-02 2.2705384486 0.2751868858 15.7140
96 -154.3497365623 0.00 2.2870772207 0.2814939672 16.5710
========== ================= =========== =============== =============== =================
n_d = 140
Using pt2-matching weight in selection
# PT2 weight 0.8940538 1.118501
# Total weight 0.8940538 1.206797
.. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 612.630121 s ] [ CPU TIME: 35433.245452 s ] <<<<< ..
* Number of generators 99
.. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 612.630408 s ] [ CPU TIME: 35433.263794 s ] <<<<< ..
* Number of selectors 99
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8596930 1.163206
# Total weight 0.8596930 1.255031
* Correlation ratio 0.1597441052951615
Summary at N_det = 99
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.80171653 -153.62603052
# Excit. (au) 0.00000000 0.17568601
# Excit. (eV) 0.00000000 4.78066179
# PT2 -0.69124564 0.00000000 -0.72370604 0.00000000
# rPT2 -0.55124684 0.00000000 -0.56473621 0.00000000
#
# E+PT2 -154.49296217 0.00000000 -154.34973656 0.00000000
# E+rPT2 -154.35296338 0.00000000 -154.19076673 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.14322561 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.89736883 0.00000000
# ============ ============================= =============================
N_det = 99
N_states = 2
N_sop = 32
* State 1
< S^2 > = 2.691477358064374E-018
E = -153.801716531918
Variance = 2.25249152906893
PT norm = 0.503951902633058
PT2 = -0.691245638454243
rPT2 = -0.551246844385507
E+PT2 = -154.492962170372 +/- 0.000000000000000E+000
E+rPT2 = -154.352963376304 +/- 0.000000000000000E+000
* State 2
< S^2 > = 4.747764799366978E-019
E = -153.626030518609
Variance = 2.28707722072667
PT norm = 0.530560050531564
PT2 = -0.723706043665477
rPT2 = -0.564736208033356
E+PT2 = -154.349736562275 +/- 0.000000000000000E+000
E+rPT2 = -154.190766726642 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.175686013309189 4.78066179248646
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.143225608097955 3.89736883114600
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.162196649661325 4.41359736782560
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.333743986295
Vee = 149.751481911538
Vecp = 0.000000000000000E+000
T = 153.941973906223
State 2
---------
Vnn = 98.8385716366158
Ven = -555.267720042244
Vee = 148.952132135005
Vecp = 0.000000000000000E+000
T = 153.850985752014
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5647 -154.50048549
-0.5809 -154.47713095
-0.6018 -154.48883121
-0.6100 -154.72615940
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5875 -154.52564466 -0.02515916 -0.68461592
-0.5878 -154.57694399 -0.09981304 -2.71605213
-0.6045 -154.69134282 -0.20251160 -5.51062358
0.0000 98.24931364 252.97547304 6883.81593752
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 612.724697 s ] [ CPU TIME: 35439.297665 s ] <<<<< ..
* Energy of state 1 -153.8197101969409
* S^2 of state 1 -0.2202755206819419E-17
* Energy of state 2 -153.6684202963517
* S^2 of state 2 -0.1810335100306483E-17
* Saved determinants 237
--------------------------------------------------------------------------------
* Number of unique beta determinants 107
* Number of unique alpha determinants 107
Using pt2-matching weight in selection
# PT2 weight 0.8596930 1.163206
# Total weight 0.8596930 1.224252
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 612.815918 s ] [ CPU TIME: 35445.131057 s ] <<<<< ..
* Number of generators 237
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 612.816202 s ] [ CPU TIME: 35445.151095 s ] <<<<< ..
* Number of selectors 237
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8197101969409
* PT2 Energy denominator -153.6684202963517
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 612.822539 s ] [ CPU TIME: 35445.573997 s ] <<<<< ..
* Number of generators 237
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 612.822821 s ] [ CPU TIME: 35445.593414 s ] <<<<< ..
* Number of selectors 237
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 237
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8748200159519910E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3863153299 0.112 2.1202986206 0.1856386612 19.6453
73 -154.4713583773 0.647E-02 2.2050228845 0.2295751270 20.8143
97 -154.4742264196 0.488E-02 2.1963608154 0.2323988102 22.3193
133 -154.4778974281 0.382E-02 2.1976234597 0.2347242915 23.8293
138 -154.4780804940 0.368E-02 2.1966231057 0.2349512198 26.7474
140 -154.4781500591 0.363E-02 2.1962429712 0.2350374526 29.2583
151 -154.4784034572 0.336E-02 2.1960293037 0.2351958979 30.3445
184 -154.4812918002 0.305E-02 2.2010453254 0.2365750694 31.5045
205 -154.4817476518 0.291E-02 2.2068238979 0.2361885046 32.7358
210 -154.4814706900 0.285E-02 2.2094234992 0.2357237549 34.7105
212 -154.4814846462 0.282E-02 2.2090517085 0.2357734130 36.1482
232 -154.4810363994 0.00 2.2084884863 0.2352514095 37.0470
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 649.901244 s ] [ CPU TIME: 37817.308349 s ] <<<<< ..
* Number of generators 237
.. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 649.901515 s ] [ CPU TIME: 37817.324784 s ] <<<<< ..
* Number of selectors 237
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 237
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8748200159519910E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2474360897 0.714E-01 2.0774976069 0.1932224850 19.9539
83 -154.3093397249 0.561E-02 2.1516020352 0.2284157831 21.0028
118 -154.3100621878 0.400E-02 2.1416307806 0.2300076007 22.9158
137 -154.3109527403 0.359E-02 2.1440003484 0.2303193592 26.0108
139 -154.3109290585 0.353E-02 2.1435823140 0.2303456371 29.7409
155 -154.3127848498 0.342E-02 2.1499492880 0.2309903689 30.9484
201 -154.3169430422 0.394E-02 2.1644805474 0.2323058769 32.2102
209 -154.3180325276 0.386E-02 2.1696620569 0.2325498810 34.0443
211 -154.3179498198 0.383E-02 2.1691434304 0.2325460497 36.1138
231 -154.3251803155 0.00 2.1905604765 0.2355342040 36.8197
========== ================= =========== =============== =============== =================
n_d = 335
Using pt2-matching weight in selection
# PT2 weight 0.8596930 1.163206
# Total weight 0.8596930 1.224252
.. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 686.753694 s ] [ CPU TIME: 40193.885752 s ] <<<<< ..
* Number of generators 237
.. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 686.753968 s ] [ CPU TIME: 40193.903163 s ] <<<<< ..
* Number of selectors 237
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8931275 1.119661
# Total weight 0.8931275 1.178421
* Correlation ratio 0.1865673261426344
Summary at N_det = 237
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.81971020 -153.66842030
# Excit. (au) 0.00000000 0.15128990
# Excit. (eV) 0.00000000 4.11680949
# PT2 -0.66132620 0.00000000 -0.65676002 0.00000000
# rPT2 -0.53537782 0.00000000 -0.53155956 0.00000000
#
# E+PT2 -154.48103640 0.00000000 -154.32518032 0.00000000
# E+rPT2 -154.35508801 0.00000000 -154.19997986 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.15585608 0.00000000
# Excit. (eV) 0.00000000 0.00000000 4.24106172 0.00000000
# ============ ============================= =============================
N_det = 237
N_states = 2
N_sop = 74
* State 1
< S^2 > = -2.202755206819419E-018
E = -153.819710196941
Variance = 2.20848848629267
PT norm = 0.485027225476555
PT2 = -0.661326202501810
rPT2 = -0.535377816564809
E+PT2 = -154.481036399443 +/- 0.000000000000000E+000
E+rPT2 = -154.355088013506 +/- 0.000000000000000E+000
* State 2
< S^2 > = -1.810335100306483E-018
E = -153.668420296352
Variance = 2.19056047651363
PT norm = 0.485318662340783
PT2 = -0.656760019161219
rPT2 = -0.531559561059778
E+PT2 = -154.325180315513 +/- 0.000000000000000E+000
E+rPT2 = -154.199979857411 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.151289900589290 4.11680949275924
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.155856083929882 4.24106171877700
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.155108156094343 4.22070955778508
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.321128726884
Vee = 149.713209147763
Vecp = 0.000000000000000E+000
T = 153.949637745565
State 2
---------
Vnn = 98.8385716366158
Ven = -555.135119556290
Vee = 148.805888054917
Vecp = 0.000000000000000E+000
T = 153.822239568406
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5512 -154.42676749
-0.5647 -154.45897333
-0.5809 -154.46269708
-0.6018 -154.47638482
-0.6100 -154.64962218
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5647 -154.34759356 0.07917393 2.15443321
-0.5875 -154.41190662 0.04706671 1.28075087
-0.5878 -154.44155727 0.02113982 0.57524391
-0.6045 -154.51184512 -0.03546030 -0.96492422
0.0000 96.42826777 251.07788995 6832.18005135
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687.228938 s ] [ CPU TIME: 40224.206337 s ] <<<<< ..
* Energy of state 1 -153.8531514614266
* S^2 of state 1 -0.9298782124536321E-18
* Energy of state 2 -153.7077055917102
* S^2 of state 2 -0.1711948798200413E-17
* Saved determinants 576
--------------------------------------------------------------------------------
* Number of unique beta determinants 237
* Number of unique alpha determinants 237
Using pt2-matching weight in selection
# PT2 weight 0.8931275 1.119661
# Total weight 0.8931275 1.178493
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687.332481 s ] [ CPU TIME: 40230.740267 s ] <<<<< ..
* Number of generators 575
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687.332777 s ] [ CPU TIME: 40230.762108 s ] <<<<< ..
* Number of selectors 575
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8531514614266
* PT2 Energy denominator -153.7077055917102
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687.339162 s ] [ CPU TIME: 40231.207206 s ] <<<<< ..
* Number of generators 573
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 687.339475 s ] [ CPU TIME: 40231.229314 s ] <<<<< ..
* Number of selectors 573
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 573
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9565720599144698E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3646386484 0.108 1.9643755052 0.1604487039 29.6561
146 -154.4586923972 0.428E-02 2.1086314250 0.2046597920 30.9072
153 -154.4583734894 0.410E-02 2.1062987899 0.2046367848 32.1702
164 -154.4593287670 0.394E-02 2.1074895454 0.2051034468 33.2582
179 -154.4605289186 0.373E-02 2.1121002865 0.2054170864 34.5562
189 -154.4601702348 0.354E-02 2.1093016034 0.2054219407 36.0331
201 -154.4591789738 0.336E-02 2.1106740383 0.2046110494 38.2642
208 -154.4597380119 0.327E-02 2.1150840299 0.2045066799 39.7211
219 -154.4596748918 0.311E-02 2.1124599837 0.2047154597 41.3025
229 -154.4590196635 0.313E-02 2.1140667006 0.2042004910 43.6375
256 -154.4589594159 0.281E-02 2.1102599396 0.2044742163 46.0391
267 -154.4622742777 0.320E-02 2.1231202266 0.2053780505 48.6950
279 -154.4614666182 0.319E-02 2.1231245129 0.2049090320 50.2096
293 -154.4616143843 0.305E-02 2.1219960107 0.2050967014 51.9261
307 -154.4608558983 0.316E-02 2.1229062936 0.2045084709 53.0220
323 -154.4607382736 0.300E-02 2.1199309554 0.2047142827 55.4521
332 -154.4607576476 0.295E-02 2.1206241685 0.2046176355 56.5562
344 -154.4616562919 0.296E-02 2.1230997690 0.2049531560 58.9954
355 -154.4611851148 0.289E-02 2.1215932095 0.2047956713 60.8502
362 -154.4610021261 0.284E-02 2.1203566745 0.2047833198 62.0014
378 -154.4601415768 0.287E-02 2.1206625469 0.2042517842 63.4281
392 -154.4600822830 0.276E-02 2.1185975150 0.2044093382 64.5491
398 -154.4604258066 0.275E-02 2.1203823975 0.2044587371 65.5692
402 -154.4605857113 0.273E-02 2.1218539546 0.2044271976 66.9731
417 -154.4612359562 0.275E-02 2.1254975940 0.2045269189 68.5951
420 -154.4612162804 0.273E-02 2.1250500516 0.2045564644 69.8492
434 -154.4612350307 0.264E-02 2.1240684678 0.2046454465 71.1512
444 -154.4611730108 0.258E-02 2.1226894855 0.2047359386 72.4764
459 -154.4611171653 0.250E-02 2.1223468019 0.2047367224 73.6353
464 -154.4611888195 0.247E-02 2.1226644408 0.2047383505 74.8362
479 -154.4622540892 0.253E-02 2.1247809480 0.2052294700 76.4041
486 -154.4621385735 0.249E-02 2.1247284836 0.2051557940 77.4291
495 -154.4620720785 0.245E-02 2.1236032685 0.2052195668 80.5681
523 -154.4625507583 0.247E-02 2.1252715848 0.2053811453 82.2070
538 -154.4634308970 0.247E-02 2.1301570879 0.2054850640 83.5366
557 -154.4641661198 0.248E-02 2.1312267295 0.2058534909 84.9998
566 -154.4635451232 0.00 2.1256618720 0.2058072311 85.4275
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 772.790199 s ] [ CPU TIME: 46146.229547 s ] <<<<< ..
* Number of generators 574
.. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 772.790552 s ] [ CPU TIME: 46146.251020 s ] <<<<< ..
* Number of selectors 574
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 574
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9565725542604923E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1648822887 0.138 1.7624924941 0.1447472345 31.3221
152 -154.2862821631 0.463E-02 2.0224101789 0.1960058458 32.6355
172 -154.2910853676 0.520E-02 2.0324032331 0.1982386060 34.4527
199 -154.2939296114 0.491E-02 2.0477467590 0.1985596867 36.2715
207 -154.2939552063 0.474E-02 2.0481804047 0.1984912991 38.7895
208 -154.2937996785 0.472E-02 2.0501897454 0.1981919323 39.8635
213 -154.2939205221 0.462E-02 2.0491381835 0.1983932987 40.9077
218 -154.2936980462 0.451E-02 2.0476689136 0.1983801075 42.1375
224 -154.2924138601 0.452E-02 2.0458424722 0.1977778829 43.2765
226 -154.2923413531 0.448E-02 2.0453047336 0.1977782394 44.6293
271 -154.2958515850 0.413E-02 2.0571854975 0.1987759317 45.7885
275 -154.2948230910 0.417E-02 2.0560853266 0.1982723686 48.5386
279 -154.2950909874 0.413E-02 2.0578825988 0.1982530623 50.7134
280 -154.2950521645 0.411E-02 2.0576225824 0.1982515091 51.7294
305 -154.2962270138 0.434E-02 2.0655609310 0.1982209147 53.9594
313 -154.2966742820 0.430E-02 2.0659360970 0.1984879593 56.0016
342 -154.2977310459 0.407E-02 2.0681773166 0.1989407645 57.7616
349 -154.2983106981 0.404E-02 2.0697345039 0.1991504567 60.1415
350 -154.2982704406 0.403E-02 2.0694926282 0.1991466502 61.4495
360 -154.2982152762 0.393E-02 2.0695875471 0.1990923489 63.1225
389 -154.2966631215 0.371E-02 2.0658548965 0.1984913626 64.5252
404 -154.2968032754 0.360E-02 2.0669750398 0.1984481202 65.6505
411 -154.2961306122 0.357E-02 2.0661554391 0.1981325465 66.9066
419 -154.2968385164 0.356E-02 2.0691125220 0.1983056012 68.1625
421 -154.2967785736 0.354E-02 2.0687133082 0.1983032856 69.8557
425 -154.2966603807 0.351E-02 2.0679261525 0.1982987197 71.0425
432 -154.2971870556 0.350E-02 2.0694108047 0.1984991146 72.1925
442 -154.2968936962 0.342E-02 2.0675028230 0.1984837084 73.6235
469 -154.2967560713 0.323E-02 2.0663648611 0.1985352877 75.4015
474 -154.2970839822 0.323E-02 2.0670523801 0.1986757091 76.8735
492 -154.2977682808 0.319E-02 2.0682492029 0.1989896041 78.1105
493 -154.2977408007 0.318E-02 2.0680804987 0.1989872279 79.3116
498 -154.2980279687 0.318E-02 2.0686539623 0.1991165174 80.7816
508 -154.2982828280 0.313E-02 2.0701811995 0.1991216734 81.8535
525 -154.2983554641 0.306E-02 2.0702808297 0.1991489116 83.0019
546 -154.2983165583 0.302E-02 2.0717059401 0.1989899978 84.5594
564 -154.2991531935 0.299E-02 2.0734768024 0.1993451833 85.7608
567 -154.3047546143 0.00 2.0873668874 0.2017283313 86.5244
========== ================= =========== =============== =============== =================
n_d = 814
Using pt2-matching weight in selection
# PT2 weight 0.8931275 1.119661
# Total weight 0.8931275 1.178493
.. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.337478 s ] [ CPU TIME: 52099.049969 s ] <<<<< ..
* Number of generators 575
.. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.337757 s ] [ CPU TIME: 52099.067920 s ] <<<<< ..
* Number of selectors 575
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.003403 0.9966089
# Total weight 1.003403 1.048975
* Correlation ratio 0.2358448009463392
Summary at N_det = 576
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.85315146 -153.70770559
# Excit. (au) 0.00000000 0.14544587
# Excit. (eV) 0.00000000 3.95778525
# PT2 -0.61039366 0.00000000 -0.59704902 0.00000000
# rPT2 -0.50621164 0.00000000 -0.49682529 0.00000000
#
# E+PT2 -154.46354512 0.00000000 -154.30475461 0.00000000
# E+rPT2 -154.35936311 0.00000000 -154.20453088 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.15879051 0.00000000
# Excit. (eV) 0.00000000 0.00000000 4.32091152 0.00000000
# ============ ============================= =============================
N_det = 576
N_states = 2
N_sop = 162
* State 1
< S^2 > = -9.298782124536321E-019
E = -153.853151461427
Variance = 2.12566187200754
PT norm = 0.453659818728569
PT2 = -0.610393661793634
rPT2 = -0.506211644810093
E+PT2 = -154.463545123220 +/- 0.000000000000000E+000
E+rPT2 = -154.359363106237 +/- 0.000000000000000E+000
* State 2
< S^2 > = -1.711948798200413E-018
E = -153.707705591710
Variance = 2.08736688744531
PT norm = 0.449141771916855
PT2 = -0.597049022545582
rPT2 = -0.496825286551530
E+PT2 = -154.304754614256 +/- 0.000000000000000E+000
E+rPT2 = -154.204530878262 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.145445869716411 3.95778525069328
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.158790508964463 4.32091152230717
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.154832227974964 4.21320116828417
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.343707884708
Vee = 149.667366835750
Vecp = 0.000000000000000E+000
T = 153.984617950915
State 2
---------
Vnn = 98.8385716366158
Ven = -555.081911110111
Vee = 148.701754595776
Vecp = 0.000000000000000E+000
T = 153.833879286009
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5354 -154.43356214
-0.5512 -154.43154901
-0.5647 -154.44286007
-0.5809 -154.44888961
-0.6018 -154.46080993
-0.6100 -154.57398253
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5316 -154.26962688 0.16393526 4.46090747
-0.5647 -154.30575927 0.12578974 3.42291451
-0.5875 -154.35117044 0.09168962 2.49500274
-0.5878 -154.37347278 0.07541683 2.05219722
-0.6045 -154.42007588 0.04073405 1.10843049
0.0000 92.37982953 246.95381207 6719.95813228
=========== =================== =================== ===================
* Number of unique alpha determinants 471
* Number of unique beta determinants 471
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.426812 s ] [ CPU TIME: 52104.718459 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.427724 s ] [ CPU TIME: 52104.783048 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.428495 s ] [ CPU TIME: 52104.836967 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.428785 s ] [ CPU TIME: 52104.858049 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1394
* Number of threads for diagonalization 72
* Memory(Gb) 0.4124313592910767E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8531517234 0.000000 0.267E-01 -153.7077102141 0.000004 0.283E-01
2 -153.9040366588 0.000011 0.285E-02 -153.7604051488 0.000020 0.485E-02
3 -153.9050316995 0.000003 0.933E-04 -153.7615381960 0.000005 0.427E-03
4 -153.9051213662 0.000000 0.224E-05 -153.7617569317 0.000001 0.336E-04
5 -153.9051245605 0.000000 0.932E-07 -153.7617859563 0.000001 0.271E-05
6 -153.9051247034 0.000000 0.404E-08 -153.7617888223 0.000000 0.116E-06
7 -153.9051247089 0.000000 0.145E-09 -153.7617889666 0.000000 0.443E-08
8 -153.9051247091 0.000000 0.496E-11 -153.7617889723 0.000000 0.160E-09
9 -153.9051247091 -0.000000 0.125E-12 -153.7617889725 0.000000 0.957E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.479747 s ] [ CPU TIME: 52108.495851 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.480048 s ] [ CPU TIME: 52108.519055 s ] <<<<< ..
* Energy of state 1 -153.9051247091426
* S^2 of state 1 -0.2518932979485248E-11
* Energy of state 2 -153.7617889725304
* S^2 of state 2 0.3912199935871060E-10
* Saved determinants 1394
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.003403 0.9966089
# Total weight 1.003403 1.042227
.. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.767922 s ] [ CPU TIME: 52126.010311 s ] <<<<< ..
* Number of generators 1394
.. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.768206 s ] [ CPU TIME: 52126.031269 s ] <<<<< ..
* Number of selectors 1394
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9051247091426
* PT2 Energy denominator -153.7617889725304
.. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.779739 s ] [ CPU TIME: 52126.856567 s ] <<<<< ..
* Number of generators 1390
.. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.780017 s ] [ CPU TIME: 52126.877156 s ] <<<<< ..
* Number of selectors 1390
* Number of comb teeth 41
* pt2_n_tasks_max 1
* Number of tasks 1390
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1153856936842203
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4421693709 0.202E-03 1.9889557245 0.1681404114 64.9450
8 -154.4423677432 0.190E-03 1.9889346168 0.1682311468 66.7624
9 -154.4424272611 0.158E-03 1.9893660879 0.1682373787 69.6189
12 -154.4424476179 0.149E-03 1.9894930337 0.1682406670 71.4808
15 -154.4422699389 0.158E-03 1.9888054170 0.1681922675 73.4684
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 933.305001 s ] [ CPU TIME: 57039.133946 s ] <<<<< ..
* Number of generators 1392
.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 933.305285 s ] [ CPU TIME: 57039.151878 s ] <<<<< ..
* Number of selectors 1392
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1392
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1153860309720039
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2815020216 0.495E-03 1.9416169589 0.1621655304 65.7175
7 -154.2818109752 0.194E-03 1.9420185237 0.1622941373 68.2088
8 -154.2818158711 0.158E-03 1.9422565995 0.1622829939 73.4763
========== ================= =========== =============== =============== =================
n_d = 1971
Using pt2-matching weight in selection
# PT2 weight 1.003403 0.9966089
# Total weight 1.003403 1.042227
.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.054556 s ] [ CPU TIME: 62099.784735 s ] <<<<< ..
* Number of generators 1394
.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.061577 s ] [ CPU TIME: 62100.275534 s ] <<<<< ..
* Number of selectors 1394
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.112306 0.8990330
# Total weight 1.112306 0.9401848
* Correlation ratio 0.3116741071396522
Summary at N_det = 1394
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.90512471 -153.76178897
# Excit. (au) 0.00000000 0.14333574
# Excit. (eV) 0.00000000 3.90036558
# PT2 -0.53716302 0.00014856 -0.52002690 0.00015751
# rPT2 -0.45982249 0.00012717 -0.44741849 0.00013551
#
# E+PT2 -154.44228773 0.00014856 -154.28181587 0.00015751
# E+rPT2 -154.36494720 0.00012717 -154.20920746 0.00013551
# Excit. (au) 0.00000000 0.00021010 0.16047186 0.00021652
# Excit. (eV) 0.00000000 0.00571717 4.36666346 0.00589172
# ============ ============================= =============================
N_det = 1394
N_states = 2
N_sop = 350
* State 1
< S^2 > = -2.518932979485248E-012
E = -153.905124709143
Variance = 1.98888848680262
PT norm = 0.410117654551908
PT2 = -0.537163023085970
rPT2 = -0.459822493407337
E+PT2 = -154.442287732229 +/- 1.485646708888666E-004
E+rPT2 = -154.364947202550 +/- 1.271743855485485E-004
* State 2
< S^2 > = 3.912199935871060E-011
E = -153.761788972530
Variance = 1.94225659949831
PT norm = 0.402843634611251
PT2 = -0.520026898544063
rPT2 = -0.447418486936809
E+PT2 = -154.281815871074 +/- 1.575056803986033E-004
E+rPT2 = -154.209207459467 +/- 1.355140539945061E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.143335736612244 3.90036558182981
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.160471861154151 4.36666346363451
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.155739743082762 4.23789592184044
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.343723943610
Vee = 149.587513567364
Vecp = 0.000000000000000E+000
T = 154.012514030488
State 2
---------
Vnn = 98.8385716366158
Ven = -555.148329742714
Vee = 148.650249727801
Vecp = 0.000000000000000E+000
T = 153.897719405767
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5062 -154.42029836
-0.5354 -154.42464142
-0.5512 -154.42561692
-0.5647 -154.43126834
-0.5809 -154.43589715
-0.6018 -154.44443279
-0.6100 -154.51041906
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4968 -154.25155768 0.16874068 4.59166948
-0.5316 -154.25802320 0.16661822 4.53391446
-0.5647 -154.27829824 0.14731868 4.00874707
-0.5875 -154.30786502 0.12340332 3.35797675
-0.5878 -154.32429584 0.11160132 3.03682767
-0.6045 -154.35518073 0.08925205 2.42867295
0.0000 83.34962281 237.86004187 6472.50394437
=========== =================== =================== ===================
* Number of unique alpha determinants 916
* Number of unique beta determinants 916
.. >>>>> [ RES MEM : 24.077877 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.166334 s ] [ CPU TIME: 62107.566171 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3367
* Number of threads for diagonalization 72
* Memory(Gb) 0.8771661669015884E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9051344331 0.000007 0.376E-01 -153.7618045103 0.000012 0.274E-01
2 -153.9825037885 0.000013 0.350E-02 -153.8175405395 0.000011 0.351E-02
3 -153.9843672677 0.000003 0.206E-03 -153.8186879906 0.000005 0.278E-03
4 -153.9845751495 0.000000 0.661E-05 -153.8188853310 0.000001 0.194E-04
5 -153.9845861907 0.000000 0.284E-06 -153.8189066363 0.000001 0.220E-05
6 -153.9845867125 0.000000 0.130E-07 -153.8189090209 0.000000 0.154E-06
7 -153.9845867354 0.000000 0.569E-09 -153.8189092143 0.000000 0.148E-07
8 -153.9845867364 0.000000 0.220E-10 -153.8189092301 0.000000 0.698E-09
9 -153.9845867364 0.000000 0.103E-11 -153.8189092311 0.000000 0.394E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.261648 s ] [ CPU TIME: 62114.317231 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.261965 s ] [ CPU TIME: 62114.339990 s ] <<<<< ..
* Energy of state 1 -153.9845867364344
* S^2 of state 1 0.1218925261943335E-11
* Energy of state 2 -153.8189092310751
* S^2 of state 2 0.7855323437594145E-10
* Saved determinants 3367
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.112306 0.8990330
# Total weight 1.112306 0.9300237
.. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.496251 s ] [ CPU TIME: 62125.558553 s ] <<<<< ..
* Number of generators 3366
.. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.496531 s ] [ CPU TIME: 62125.578760 s ] <<<<< ..
* Number of selectors 3366
* Number of comb teeth 87
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9845867364344
* PT2 Energy denominator -153.8189092310751
.. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.507937 s ] [ CPU TIME: 62126.374858 s ] <<<<< ..
* Number of generators 3358
.. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.508231 s ] [ CPU TIME: 62126.396244 s ] <<<<< ..
* Number of selectors 3358
* Number of comb teeth 69
* pt2_n_tasks_max 1
* Number of tasks 3358
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1629680345207453
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4175405380 0.467E-03 1.7688863939 0.1202885904 122.5351
11 -154.4176686087 0.243E-03 1.7699472501 0.1202998410 124.2709
12 -154.4176584958 0.221E-03 1.7699285379 0.1202965007 127.0167
13 -154.4176429880 0.210E-03 1.7698820831 0.1202920185 130.5039
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1143.683827 s ] [ CPU TIME: 71885.972842 s ] <<<<< ..
* Number of generators 3359
.. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1143.684118 s ] [ CPU TIME: 71885.994397 s ] <<<<< ..
* Number of selectors 3359
* Number of comb teeth 68
* pt2_n_tasks_max 1
* Number of tasks 3359
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1629680541530251
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2651493245 0.499E-03 1.7883117597 0.1273763980 120.0415
9 -154.2657406366 0.242E-03 1.7921797796 0.1274454381 122.6362
10 -154.2658120893 0.273E-03 1.7921053070 0.1274831705 123.9333
12 -154.2658965038 0.201E-03 1.7923625974 0.1275126666 129.0367
13 -154.2658787549 0.188E-03 1.7922561424 0.1275093665 140.9905
========== ================= =========== =============== =============== =================
n_d = 4761
Using pt2-matching weight in selection
# PT2 weight 1.112306 0.8990330
# Total weight 1.112306 0.9300237
.. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1284.713130 s ] [ CPU TIME: 81993.907996 s ] <<<<< ..
* Number of generators 3366
.. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1284.713444 s ] [ CPU TIME: 81993.930963 s ] <<<<< ..
* Number of selectors 3366
* Number of comb teeth 87
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.042604 0.9591371
# Total weight 1.042604 0.9921996
* Correlation ratio 0.4266664409184608
Summary at N_det = 3367
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.98458674 -153.81890923
# Excit. (au) 0.00000000 0.16567751
# Excit. (eV) 0.00000000 4.50831631
# PT2 -0.43305625 0.00020956 -0.44696952 0.00018819
# rPT2 -0.38655658 0.00018706 -0.39642201 0.00016690
#
# E+PT2 -154.41764299 0.00020956 -154.26587875 0.00018819
# E+rPT2 -154.37114332 0.00018706 -154.21533124 0.00016690
# Excit. (au) 0.00000000 0.00029636 0.15176423 0.00028165
# Excit. (eV) 0.00000000 0.00806444 4.12971674 0.00766421
# ============ ============================= =============================
N_det = 3367
N_states = 2
N_sop = 754
* State 1
< S^2 > = 1.218925261943335E-012
E = -153.984586736434
Variance = 1.76988208312143
PT norm = 0.346831397749823
PT2 = -0.433056251541613
rPT2 = -0.386556580252120
E+PT2 = -154.417642987976 +/- 2.095599927740431E-004
E+rPT2 = -154.371143316686 +/- 1.870583645335256E-004
* State 2
< S^2 > = 7.855323437594145E-011
E = -153.818909231075
Variance = 1.79225614239688
PT norm = 0.357084536908957
PT2 = -0.446969523784604
rPT2 = -0.396422005053746
E+PT2 = -154.265878754860 +/- 1.881857184741089E-004
E+rPT2 = -154.215331236129 +/- 1.669039070232815E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.165677505359326 4.50831631287506
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.151764233116335 4.12971674329251
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.155812080557695 4.23986432556287
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.250426421377
Vee = 149.411627441306
Vecp = 0.000000000000000E+000
T = 154.015640607020
State 2
---------
Vnn = 98.8385716366158
Ven = -555.057486442131
Vee = 148.505868257239
Vecp = 0.000000000000000E+000
T = 153.894137317202
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4598 -154.40383449
-0.5062 -154.40897501
-0.5354 -154.41288932
-0.5512 -154.41480314
-0.5647 -154.41833455
-0.5809 -154.42169459
-0.6018 -154.42734802
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4474 -154.26293452 0.14089997 3.83408508
-0.4968 -154.25779154 0.15118347 4.11391339
-0.5316 -154.25934374 0.15354558 4.17818957
-0.5647 -154.27028317 0.14451996 3.93259005
-0.5875 -154.28902973 0.12930482 3.51856477
-0.5878 -154.30073495 0.12095965 3.29148091
-0.6045 -154.32167400 0.10567402 2.87553757
=========== =================== =================== ===================
* Number of unique alpha determinants 1894
* Number of unique beta determinants 1894
.. >>>>> [ RES MEM : 24.206928 GB ] [ VIRT MEM : 30.979286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1284.862402 s ] [ CPU TIME: 82004.335335 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 8131
* Number of threads for diagonalization 72
* Memory(Gb) 0.1955277845263481E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9845898070 0.000002 0.321E-01 -153.8189213278 0.000008 0.276E-01
2 -154.0644393360 0.000006 0.274E-02 -153.8841041892 0.000006 0.331E-02
3 -154.0659869683 0.000002 0.155E-03 -153.8854887455 0.000002 0.213E-03
4 -154.0661695103 0.000000 0.550E-05 -153.8857072053 0.000000 0.154E-04
5 -154.0661780294 0.000000 0.347E-06 -153.8857255596 0.000000 0.222E-05
6 -154.0661785712 0.000000 0.151E-07 -153.8857280565 0.000000 0.137E-06
7 -154.0661785989 0.000000 0.541E-09 -153.8857282620 0.000000 0.663E-08
8 -154.0661785999 0.000000 0.205E-10 -153.8857282724 0.000000 0.362E-09
9 -154.0661786000 0.000000 0.884E-12 -153.8857282730 0.000000 0.217E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.217033 GB ] [ VIRT MEM : 30.988400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1285.022532 s ] [ CPU TIME: 82015.836670 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.213383 GB ] [ VIRT MEM : 30.982929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1285.023394 s ] [ CPU TIME: 82015.899158 s ] <<<<< ..
* Energy of state 1 -154.0661785999886
* S^2 of state 1 0.1614624494780120E-11
* Energy of state 2 -153.8857282729733
* S^2 of state 2 0.5599938729960060E-10
* Saved determinants 8131
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.042604 0.9591371
# Total weight 1.042604 0.9846345
.. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1285.462254 s ] [ CPU TIME: 82033.316270 s ] <<<<< ..
* Number of generators 8128
.. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1285.462618 s ] [ CPU TIME: 82033.342437 s ] <<<<< ..
* Number of selectors 8128
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -154.0661785999886
* PT2 Energy denominator -153.8857282729733
.. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1285.477610 s ] [ CPU TIME: 82034.389915 s ] <<<<< ..
* Number of generators 8125
.. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1285.477910 s ] [ CPU TIME: 82034.411817 s ] <<<<< ..
* Number of selectors 8125
* Number of comb teeth 92
* pt2_n_tasks_max 1
* Number of tasks 8125
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2778597204014659
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4074291134 0.753E-03 1.5445905160 0.0836388602 281.7136
27 -154.4071136773 0.204E-03 1.5436936858 0.0835538171 291.9138
28 -154.4071315061 0.177E-03 1.5436822312 0.0835614999 305.4380
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1594.207535 s ] [ CPU TIME: 104155.396055 s ] <<<<< ..
* Number of generators 8114
.. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1594.207847 s ] [ CPU TIME: 104155.418994 s ] <<<<< ..
* Number of selectors 8114
* Number of comb teeth 87
* pt2_n_tasks_max 1
* Number of tasks 8114
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2778590276092291
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2557168835 0.337E-03 1.6120692896 0.0951616672 286.0969
28 -154.2554741080 0.214E-03 1.6119613222 0.0950817445 291.0987
29 -154.2555544757 0.200E-03 1.6122824544 0.0951008283 305.2253
========== ================= =========== =============== =============== =================
n_d = 11498
Using pt2-matching weight in selection
# PT2 weight 1.042604 0.9591371
# Total weight 1.042604 0.9846345
.. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1899.487978 s ] [ CPU TIME: 126037.543425 s ] <<<<< ..
* Number of generators 8128
.. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1899.488280 s ] [ CPU TIME: 126037.566078 s ] <<<<< ..
* Number of selectors 8128
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8719327 1.146878
# Total weight 0.8719327 1.177366
* Correlation ratio 0.5399184379735911
Summary at N_det = 8131
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.06617860 -153.88572827
# Excit. (au) 0.00000000 0.18045033
# Excit. (eV) 0.00000000 4.91030542
# PT2 -0.34095291 0.00017716 -0.36982620 0.00019968
# rPT2 -0.31465949 0.00016350 -0.33770973 0.00018234
#
# E+PT2 -154.40713151 0.00017716 -154.25555448 0.00019968
# E+rPT2 -154.38083809 0.00016350 -154.22343800 0.00018234
# Excit. (au) 0.00000000 0.00025054 0.15157703 0.00026694
# Excit. (eV) 0.00000000 0.00681758 4.12462269 0.00726392
# ============ ============================= =============================
N_det = 8131
N_states = 2
N_sop = 1758
* State 1
< S^2 > = 1.614624494780120E-012
E = -154.066178599989
Variance = 1.54368223120623
PT norm = 0.289070060487079
PT2 = -0.340952906092139
rPT2 = -0.314659487378468
E+PT2 = -154.407131506081 +/- 1.771596159479497E-004
E+rPT2 = -154.380838087367 +/- 1.634975181096816E-004
* State 2
< S^2 > = 5.599938729960060E-011
E = -153.885728272973
Variance = 1.61228245439581
PT norm = 0.308384221818838
PT2 = -0.369826202748593
rPT2 = -0.337709727910541
E+PT2 = -154.255554475722 +/- 1.996838927073040E-004
E+rPT2 = -154.223438000884 +/- 1.823429291194482E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.180450327015308 4.91030542246727
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.151577030358854 4.12462269480636
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.157400086483221 4.28307618467112
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.230029876357
Vee = 149.274497405950
Vecp = 0.000000000000000E+000
T = 154.050782233802
State 2
---------
Vnn = 98.8385716366158
Ven = -555.133818252948
Vee = 148.456045743533
Vecp = 0.000000000000000E+000
T = 153.953472599826
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3866 -154.42326750
-0.4598 -154.41464497
-0.5062 -154.41450507
-0.5354 -154.41566001
-0.5512 -154.41640391
-0.5647 -154.41819798
-0.5809 -154.42004483
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3964 -154.27006766 0.15319984 4.16878174
-0.4474 -154.26716183 0.14748314 4.01322212
-0.4968 -154.26319701 0.15130805 4.11730346
-0.5316 -154.26288720 0.15277281 4.15716143
-0.5647 -154.26872617 0.14767774 4.01851745
-0.5875 -154.28052108 0.13767690 3.74638064
-0.5878 -154.28866264 0.13138219 3.57509291
=========== =================== =================== ===================
* Number of unique alpha determinants 4021
* Number of unique beta determinants 4021
.. >>>>> [ RES MEM : 24.425449 GB ] [ VIRT MEM : 31.146236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1899.640290 s ] [ CPU TIME: 126048.257428 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 19631
* Number of threads for diagonalization 72
* Memory(Gb) 0.4451064020395279E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0661827013 0.000002 0.223E-01 -153.8857296772 0.000001 0.261E-01
2 -154.1339351020 0.000002 0.135E-02 -153.9603738072 0.000003 0.190E-02
3 -154.1350824854 0.000001 0.141E-03 -153.9617299749 0.000001 0.208E-03
4 -154.1352306057 0.000000 0.454E-05 -153.9619267947 0.000000 0.161E-04
5 -154.1352382717 0.000000 0.291E-06 -153.9619456039 0.000000 0.197E-05
6 -154.1352387739 0.000000 0.176E-07 -153.9619484309 0.000000 0.125E-06
7 -154.1352388076 0.000000 0.815E-09 -153.9619486546 0.000000 0.757E-08
8 -154.1352388094 0.000000 0.421E-10 -153.9619486689 0.000000 0.553E-09
9 -154.1352388095 0.000000 0.271E-11 -153.9619486700 0.000000 0.583E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.448124 GB ] [ VIRT MEM : 31.172131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1900.207601 s ] [ CPU TIME: 126088.997173 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.439392 GB ] [ VIRT MEM : 31.158939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1900.209221 s ] [ CPU TIME: 126089.114102 s ] <<<<< ..
* Energy of state 1 -154.1352388094559
* S^2 of state 1 0.3116141168167102E-11
* Energy of state 2 -153.9619486699634
* S^2 of state 2 0.4573115929409434E-10
* Saved determinants 19631
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8719327 1.146878
# Total weight 0.8719327 1.175414
.. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1900.973895 s ] [ CPU TIME: 126119.274582 s ] <<<<< ..
* Number of generators 19617
.. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1900.974241 s ] [ CPU TIME: 126119.300085 s ] <<<<< ..
* Number of selectors 19617
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.1352388094559
* PT2 Energy denominator -153.9619486699634
.. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1901.007025 s ] [ CPU TIME: 126121.621269 s ] <<<<< ..
* Number of generators 19593
.. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1901.007743 s ] [ CPU TIME: 126121.672723 s ] <<<<< ..
* Number of selectors 19593
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 19910
* Number of fragmented tasks 317
* Number of threads for PT2 72
* Memory (Gb) 0.5552365895733238
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4015379886 0.710E-03 1.3179092098 0.0588486018 323.8670
14 -154.4006380177 0.387E-03 1.3124466791 0.0586972692 328.2415
15 -154.4007593421 0.353E-03 1.3127825237 0.0587331292 356.8150
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2270.296813 s ] [ CPU TIME: 152614.356635 s ] <<<<< ..
* Number of generators 19594
.. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2270.297117 s ] [ CPU TIME: 152614.380264 s ] <<<<< ..
* Number of selectors 19594
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 19947
* Number of fragmented tasks 353
* Number of threads for PT2 72
* Memory (Gb) 0.5552366390079260
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2472672998 0.175E-02 1.3674811517 0.0657181606 312.1082
12 -154.2474494417 0.446E-03 1.3700076578 0.0656982507 356.1265
18 -154.2476290254 0.288E-03 1.3701884590 0.0657713004 375.3526
19 -154.2475143595 0.296E-03 1.3695123466 0.0657542794 404.8375
========== ================= =========== =============== =============== =================
n_d = 27762
Using pt2-matching weight in selection
# PT2 weight 0.8719327 1.146878
# Total weight 0.8719327 1.175414
.. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2675.261809 s ] [ CPU TIME: 181664.474254 s ] <<<<< ..
* Number of generators 19617
.. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2675.262135 s ] [ CPU TIME: 181664.498507 s ] <<<<< ..
* Number of selectors 19617
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.7227071 1.383687
# Total weight 0.7227071 1.418115
* Correlation ratio 0.6361513000968793
Summary at N_det = 19631
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13523881 -153.96194867
# Excit. (au) 0.00000000 0.17329014
# Excit. (eV) 0.00000000 4.71546672
# PT2 -0.26541835 0.00030552 -0.28556569 0.00029561
# rPT2 -0.25069952 0.00028858 -0.26794703 0.00027738
#
# E+PT2 -154.40065716 0.00030552 -154.24751436 0.00029561
# E+rPT2 -154.38593833 0.00028858 -154.22989570 0.00027738
# Excit. (au) 0.00000000 0.00043207 0.15314280 0.00042512
# Excit. (eV) 0.00000000 0.01175715 4.16722956 0.01156817
# ============ ============================= =============================
N_det = 19631
N_states = 2
N_sop = 4083
* State 1
< S^2 > = 3.116141168167102E-012
E = -154.135238809456
Variance = 1.31228388237424
PT norm = 0.242303653497826
PT2 = -0.265418353088421
rPT2 = -0.250699518491356
E+PT2 = -154.400657162544 +/- 3.055175811286951E-004
E+rPT2 = -154.385938327947 +/- 2.885750348021026E-004
* State 2
< S^2 > = 4.573115929409434E-011
E = -153.961948669963
Variance = 1.36951234658672
PT norm = 0.256425972518446
PT2 = -0.285565689504497
rPT2 = -0.267947025903645
E+PT2 = -154.247514359468 +/- 2.956142967160934E-004
E+rPT2 = -154.229895695867 +/- 2.773756600700707E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.173290139492508 4.71546671975822
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.153142803076432 4.16722955727450
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.156042632080215 4.24613795448842
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.228078281394
Vee = 149.174525573992
Vecp = 0.000000000000000E+000
T = 154.079742261330
State 2
---------
Vnn = 98.8385716366158
Ven = -555.140043238056
Vee = 148.357733544548
Vecp = 0.000000000000000E+000
T = 153.981789386929
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3147 -154.40592939
-0.3866 -154.41403100
-0.4598 -154.41243332
-0.5062 -154.41279513
-0.5354 -154.41371546
-0.5512 -154.41433842
-0.5647 -154.41559230
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3377 -154.25469864 0.15123076 4.11520008
-0.3964 -154.26053915 0.15349185 4.17672756
-0.4474 -154.26186145 0.15057187 4.09727091
-0.4968 -154.26099580 0.15179934 4.13067194
-0.5316 -154.26118479 0.15253067 4.15057243
-0.5647 -154.26492397 0.14941445 4.06577579
-0.5875 -154.27268061 0.14291169 3.88882668
=========== =================== =================== ===================
* Number of unique alpha determinants 9003
* Number of unique beta determinants 9003
.. >>>>> [ RES MEM : 24.905659 GB ] [ VIRT MEM : 31.521835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2675.685745 s ] [ CPU TIME: 181694.431020 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 47394
* Number of threads for diagonalization 72
* Memory(Gb) 0.1040652841329575
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1352405786 0.000001 0.143E-01 -153.9619507394 0.000001 0.192E-01
2 -154.1860776230 0.000001 0.535E-03 -154.0279095229 0.000002 0.868E-03
3 -154.1869691388 0.000000 0.945E-04 -154.0291887020 0.000000 0.166E-03
4 -154.1870524587 0.000000 0.543E-05 -154.0293296119 0.000000 0.104E-04
5 -154.1870608098 0.000000 0.395E-06 -154.0293430680 0.000000 0.173E-05
6 -154.1870616298 0.000000 0.317E-07 -154.0293453909 0.000000 0.134E-06
7 -154.1870617180 0.000000 0.420E-08 -154.0293456806 0.000000 0.150E-07
8 -154.1870617295 0.000000 0.498E-09 -154.0293457119 0.000000 0.145E-08
9 -154.1870617307 0.000000 0.485E-10 -154.0293457151 0.000000 0.198E-09
10 -154.1870617308 0.000000 0.463E-11 -154.0293457155 0.000000 0.214E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.955379 GB ] [ VIRT MEM : 31.579422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2678.600957 s ] [ CPU TIME: 181903.362502 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.932152 GB ] [ VIRT MEM : 31.547188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2678.604556 s ] [ CPU TIME: 181903.621771 s ] <<<<< ..
* Energy of state 1 -154.1870617308034
* S^2 of state 1 0.2280383670018660E-11
* Energy of state 2 -154.0293457155324
* S^2 of state 2 0.1742916573991626E-11
* Saved determinants 47394
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7227071 1.383687
# Total weight 0.7227071 1.420929
.. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2680.020743 s ] [ CPU TIME: 181954.515108 s ] <<<<< ..
* Number of generators 47346
.. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2680.021146 s ] [ CPU TIME: 181954.545027 s ] <<<<< ..
* Number of selectors 47346
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.1870617308034
* PT2 Energy denominator -154.0293457155324
.. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2680.068381 s ] [ CPU TIME: 181957.935109 s ] <<<<< ..
* Number of generators 47256
.. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2680.068772 s ] [ CPU TIME: 181957.964662 s ] <<<<< ..
* Number of selectors 47256
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 52443
* Number of fragmented tasks 4140
* Number of threads for PT2 72
* Memory (Gb) 1.224893022775650
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3984740962 0.192E-02 1.1268463480 0.0430364344 321.6586
6 -154.3982161423 0.803E-03 1.1243659214 0.0429952679 338.5915
7 -154.3981248989 0.619E-03 1.1241336176 0.0429623941 402.6455
9 -154.3987387437 0.670E-03 1.1265223379 0.0431157368 418.1407
11 -154.3987717863 0.553E-03 1.1265999635 0.0431296016 426.5735
12 -154.3988310371 0.495E-03 1.1271348986 0.0431372076 432.0698
13 -154.3986645433 0.485E-03 1.1258122624 0.0431195990 542.5495
19 -154.3987642252 0.495E-03 1.1254117124 0.0431653392 555.4355
20 -154.3987685937 0.461E-03 1.1252974427 0.0431708603 660.3095
27 -154.3983964154 0.340E-03 1.1229549735 0.0431080166 680.0615
28 -154.3984208449 0.329E-03 1.1232159072 0.0431078731 690.8325
29 -154.3983536433 0.316E-03 1.1228234027 0.0430972437 701.5539
30 -154.3983206405 0.307E-03 1.1226352011 0.0430904515 717.8622
31 -154.3984402618 0.311E-03 1.1232979229 0.0431138403 752.6514
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3433.003081 s ] [ CPU TIME: 235983.027625 s ] <<<<< ..
* Number of generators 47287
.. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3433.003506 s ] [ CPU TIME: 235983.058351 s ] <<<<< ..
* Number of selectors 47287
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53148
* Number of fragmented tasks 4634
* Number of threads for PT2 72
* Memory (Gb) 1.224894555248320
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2422857246 0.526E-03 1.1105380054 0.0446707349 331.1911
6 -154.2435802195 0.714E-03 1.1176233044 0.0449304559 365.4323
7 -154.2437182654 0.615E-03 1.1190597045 0.0449362712 418.9302
9 -154.2435942432 0.565E-03 1.1186238678 0.0448969953 426.1475
10 -154.2435973318 0.459E-03 1.1189896010 0.0448820596 432.7506
11 -154.2436834185 0.443E-03 1.1189544341 0.0449157482 438.8338
12 -154.2438276766 0.446E-03 1.1197878694 0.0449424840 545.5535
17 -154.2440223712 0.390E-03 1.1208204498 0.0449810803 548.1124
18 -154.2440286248 0.380E-03 1.1205686026 0.0449923028 554.7283
19 -154.2440109207 0.360E-03 1.1205746422 0.0449905736 595.4869
========== ================= =========== =============== =============== =================
n_d = 67025
Using pt2-matching weight in selection
# PT2 weight 0.7227071 1.383687
# Total weight 0.7227071 1.420929
.. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4038.204463 s ] [ CPU TIME: 279395.798632 s ] <<<<< ..
* Number of generators 47346
.. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4038.204863 s ] [ CPU TIME: 279395.828054 s ] <<<<< ..
* Number of selectors 47346
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 0.7396231 1.352040
# Total weight 0.7396231 1.388430
* Correlation ratio 0.7074974301217354
Summary at N_det = 47394
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.18706173 -154.02934572
# Excit. (au) 0.00000000 0.15771602
# Excit. (eV) 0.00000000 4.29167305
# PT2 -0.21137853 0.00031109 -0.21466521 0.00035990
# rPT2 -0.20264186 0.00029824 -0.20542310 0.00034440
#
# E+PT2 -154.39844026 0.00031109 -154.24401092 0.00035990
# E+rPT2 -154.38970359 0.00029824 -154.23476882 0.00034440
# Excit. (au) 0.00000000 0.00043995 0.15442934 0.00047572
# Excit. (eV) 0.00000000 0.01197174 4.20223805 0.01294487
# ============ ============================= =============================
N_det = 47394
N_states = 2
N_sop = 9370
* State 1
< S^2 > = 2.280383670018660E-012
E = -154.187061730803
Variance = 1.12329792293521
PT norm = 0.207638725483588
PT2 = -0.211378530995579
rPT2 = -0.202641862110317
E+PT2 = -154.398440261799 +/- 3.110937630165374E-004
E+rPT2 = -154.389703592914 +/- 2.982356776331988E-004
* State 2
< S^2 > = 1.742916573991626E-012
E = -154.029345715532
Variance = 1.12057464222896
PT norm = 0.212109814906630
PT2 = -0.214665205184517
rPT2 = -0.205423101999053
E+PT2 = -154.244010920717 +/- 3.598966077918674E-004
E+rPT2 = -154.234768817531 +/- 3.444017744188866E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.157716015270978 4.29167304822517
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.154429341082041 4.20223805323926
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.154934775382230 4.21599162645783
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.201254300089
Vee = 149.073865683012
Vecp = 0.000000000000000E+000
T = 154.101755249658
State 2
---------
Vnn = 98.8385716366158
Ven = -555.171211562466
Vee = 148.286833304196
Vecp = 0.000000000000000E+000
T = 154.016460906122
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2507 -154.40558036
-0.3147 -154.40576239
-0.3866 -154.41069746
-0.4598 -154.41059943
-0.5062 -154.41115757
-0.5354 -154.41197086
-0.5512 -154.41253056
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2679 -154.25077952 0.15480084 4.21234718
-0.3377 -154.25256071 0.15320168 4.16883171
-0.3964 -154.25620243 0.15449503 4.20402561
-0.4474 -154.25786855 0.15273087 4.15602033
-0.4968 -154.25805757 0.15310000 4.16606470
-0.5316 -154.25855830 0.15341255 4.17456984
-0.5647 -154.26124870 0.15128186 4.11659069
=========== =================== =================== ===================
* Number of unique beta determinants 20418
* Number of unique alpha determinants 20418
.. >>>>> [ RES MEM : 26.253967 GB ] [ VIRT MEM : 32.642067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4040.103707 s ] [ CPU TIME: 279530.885510 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 114409
* Number of threads for diagonalization 72
* Memory(Gb) 0.2450329326093197
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1870597904 0.000002 0.937E-02 -154.0293279055 0.000010 0.112E-01
2 -154.2248450712 0.000001 0.365E-03 -154.0738615148 0.000002 0.559E-03
3 -154.2256481962 0.000000 0.510E-04 -154.0750031857 0.000001 0.874E-04
4 -154.2257145864 0.000000 0.579E-05 -154.0751338648 0.000000 0.176E-04
5 -154.2257234598 0.000000 0.573E-06 -154.0751650703 0.000000 0.272E-05
6 -154.2257244783 0.000000 0.447E-07 -154.0751700775 0.000000 0.265E-06
7 -154.2257245795 0.000000 0.357E-08 -154.0751706304 0.000000 0.318E-07
8 -154.2257245886 0.000000 0.381E-09 -154.0751706959 0.000000 0.446E-08
9 -154.2257245895 0.000000 0.369E-10 -154.0751707055 0.000000 0.713E-09
10 -154.2257245896 0.000000 0.402E-11 -154.0751707072 0.000000 0.125E-09
11 -154.2257245896 0.000000 0.393E-12 -154.0751707075 -0.000000 0.197E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 26.430542 GB ] [ VIRT MEM : 32.836311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4055.752317 s ] [ CPU TIME: 280652.476150 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.369263 GB ] [ VIRT MEM : 32.759155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4055.760823 s ] [ CPU TIME: 280653.088857 s ] <<<<< ..
* Energy of state 1 -154.2257245896493
* S^2 of state 1 0.2070206229825825E-11
* Energy of state 2 -154.0751707074528
* S^2 of state 2 -0.4761159661564267E-11
* Saved determinants 114409
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7396231 1.352040
# Total weight 0.7396231 1.396436
.. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4058.950368 s ] [ CPU TIME: 280736.566679 s ] <<<<< ..
* Number of generators 114174
.. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4058.950980 s ] [ CPU TIME: 280736.611656 s ] <<<<< ..
* Number of selectors 114174
* Number of comb teeth 100
* pt2_n_tasks_max 12
* PT2 Energy denominator -154.2257245896493
* PT2 Energy denominator -154.0751707074528
.. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.083600 s ] [ CPU TIME: 280746.002623 s ] <<<<< ..
* Number of generators 113801
.. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4059.084148 s ] [ CPU TIME: 280746.042370 s ] <<<<< ..
* Number of selectors 113801
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 128391
* Number of fragmented tasks 5585
* Number of threads for PT2 72
* Memory (Gb) 2.841304999850690
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3955321060 0.158E-03 0.9482972690 0.0328885503 446.1616
4 -154.3960878827 0.738E-03 0.9528998524 0.0329281740 594.7077
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4654.414952 s ] [ CPU TIME: 323447.880117 s ] <<<<< ..
* Number of generators 113990
.. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4654.415523 s ] [ CPU TIME: 323447.920991 s ] <<<<< ..
* Number of selectors 113990
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 131578
* Number of fragmented tasks 6733
* Number of threads for PT2 72
* Memory (Gb) 2.841314342990517
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2405091158 0.560E-03 0.9158923392 0.0326492195 490.3771
5 -154.2414028323 0.655E-03 0.9204970301 0.0328138694 562.3560
7 -154.2416150100 0.557E-03 0.9214545016 0.0328566077 622.1903
8 -154.2413182059 0.567E-03 0.9200298849 0.0327867733 887.9968
15 -154.2416010953 0.379E-03 0.9216921205 0.0328305066 973.3690
18 -154.2419168668 0.383E-03 0.9236315429 0.0328867731 1029.8319
19 -154.2419851322 0.352E-03 0.9240614664 0.0328939828 1075.2594
20 -154.2420203313 0.336E-03 0.9243752029 0.0328958654 1118.3619
25 -154.2422121334 0.324E-03 0.9253843247 0.0329328840 1123.9979
26 -154.2421933396 0.311E-03 0.9252542160 0.0329315723 1140.3721
27 -154.2421711816 0.300E-03 0.9250415605 0.0329319790 1150.5516
28 -154.2420488360 0.296E-03 0.9241452013 0.0329195838 1206.2862
========== ================= =========== =============== =============== =================
n_d = 161798
Using pt2-matching weight in selection
# PT2 weight 0.7396231 1.352040
# Total weight 0.7396231 1.396436
.. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5861.430146 s ] [ CPU TIME: 410043.308271 s ] <<<<< ..
* Number of generators 114174
.. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5861.430737 s ] [ CPU TIME: 410043.350529 s ] <<<<< ..
* Number of selectors 114174
* Number of comb teeth 100
* pt2_n_tasks_max 12
Using pt2-matching weight in selection
# PT2 weight 0.8925284 1.120413
# Total weight 0.8925284 1.157203
* Correlation ratio 0.7617788143109611
Summary at N_det = 114409
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.22572459 -154.07517071
# Excit. (au) 0.00000000 0.15055388
# Excit. (eV) 0.00000000 4.09678140
# PT2 -0.17083013 0.00062242 -0.16687813 0.00029612
# rPT2 -0.16536713 0.00060252 -0.16155965 0.00028668
#
# E+PT2 -154.39655472 0.00062242 -154.24204884 0.00029612
# E+rPT2 -154.39109172 0.00060252 -154.23673036 0.00028668
# Excit. (au) 0.00000000 0.00088024 0.15450588 0.00068927
# Excit. (eV) 0.00000000 0.02395251 4.20432090 0.01875602
# ============ ============================= =============================
N_det = 114409
N_states = 2
N_sop = 20702
* State 1
< S^2 > = 2.070206229825825E-012
E = -154.225724589649
Variance = 0.954524259896487
PT norm = 0.181757005157594
PT2 = -0.170830130421719
rPT2 = -0.165367126695350
E+PT2 = -154.396554720071 +/- 6.224224499499382E-004
E+rPT2 = -154.391091716345 +/- 6.025179041004533E-004
* State 2
< S^2 > = -4.761159661564267E-012
E = -154.075170707453
Variance = 0.924145201333743
PT norm = 0.181437547973293
PT2 = -0.166878128498787
rPT2 = -0.161559651993922
E+PT2 = -154.242048835952 +/- 2.961159209958141E-004
E+rPT2 = -154.236730359447 +/- 2.866785814073359E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.150553882196505 4.09678140433785
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.154505884119437 4.20432089618996
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.154361356897937 4.20038810864026
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.200889392621
Vee = 149.010102852260
Vecp = 0.000000000000000E+000
T = 154.126490314096
State 2
---------
Vnn = 98.8385716366158
Ven = -555.223795171401
Vee = 148.237978935785
Vecp = 0.000000000000000E+000
T = 154.072073891547
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2026 -154.39725004
-0.2507 -154.40154099
-0.3147 -154.40336248
-0.3866 -154.40748468
-0.4598 -154.40819340
-0.5062 -154.40896465
-0.5354 -154.40978244
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2054 -154.24395519 0.15329485 4.17136702
-0.2679 -154.24759212 0.15394886 4.18916361
-0.3377 -154.24985089 0.15351158 4.17726463
-0.3964 -154.25282865 0.15465603 4.20840662
-0.4474 -154.25452032 0.15367309 4.18165937
-0.4968 -154.25512860 0.15383605 4.18609388
-0.5316 -154.25578942 0.15399302 4.19036525
=========== =================== =================== ===================
* Number of unique beta determinants 45805
* Number of unique alpha determinants 45805
.. >>>>> [ RES MEM : 29.473206 GB ] [ VIRT MEM : 35.328438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5868.605036 s ] [ CPU TIME: 410557.197600 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 276068
* Number of threads for diagonalization 72
* Memory(Gb) 0.5752787217497826
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2256172090 0.000048 0.691E-02 -154.0750585235 0.000068 0.653E-02
2 -154.2561977307 0.000003 0.309E-03 -154.1024351397 0.000004 0.518E-03
3 -154.2570007218 0.000001 0.323E-04 -154.1033344870 0.000001 0.112E-03
4 -154.2570746209 0.000000 0.477E-05 -154.1035105846 0.000001 0.337E-04
5 -154.2570849324 0.000000 0.589E-06 -154.1035777083 0.000001 0.540E-05
6 -154.2570861965 0.000000 0.623E-07 -154.1035895109 0.000000 0.792E-06
7 -154.2570863504 0.000000 0.824E-08 -154.1035912676 0.000000 0.113E-06
8 -154.2570863724 0.000000 0.120E-08 -154.1035915479 0.000000 0.174E-07
9 -154.2570863763 0.000000 0.204E-09 -154.1035915999 0.000000 0.295E-08
10 -154.2570863769 0.000000 0.300E-10 -154.1035916082 0.000000 0.416E-09
11 -154.2570863770 0.000000 0.466E-11 -154.1035916093 0.000000 0.691E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 29.844604 GB ] [ VIRT MEM : 35.737415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5942.154541 s ] [ CPU TIME: 415776.365718 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.696598 GB ] [ VIRT MEM : 35.551861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5942.182146 s ] [ CPU TIME: 415778.349244 s ] <<<<< ..
* Energy of state 1 -154.2570863769616
* S^2 of state 1 0.2253997313266641E-11
* Energy of state 2 -154.1035916093327
* S^2 of state 2 0.7931058266535721E-11
* Saved determinants 276068
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8925284 1.120413
# Total weight 0.8925284 1.167232
.. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5949.136608 s ] [ CPU TIME: 415903.811825 s ] <<<<< ..
* Number of generators 275202
.. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5949.137548 s ] [ CPU TIME: 415903.879159 s ] <<<<< ..
* Number of selectors 275202
* Number of comb teeth 100
* pt2_n_tasks_max 28
* PT2 Energy denominator -154.2570863769616
* PT2 Energy denominator -154.1035916093327
.. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5949.439509 s ] [ CPU TIME: 415925.549588 s ] <<<<< ..
* Number of generators 273632
.. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5949.440410 s ] [ CPU TIME: 415925.615259 s ] <<<<< ..
* Number of selectors 273632
* Number of comb teeth 100
* pt2_n_tasks_max 28
* Number of tasks 310684
* Number of fragmented tasks 6963
* Number of threads for PT2 72
* Memory (Gb) 6.740476908683777
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3943381930 0.613E-03 0.8017951715 0.0253569504 838.7497
6 -154.3944047717 0.455E-03 0.8020738368 0.0253836243 904.7957
7 -154.3947864572 0.487E-03 0.8032620480 0.0254786736 983.0438
8 -154.3949883560 0.468E-03 0.8060098803 0.0254705009 1123.6398
11 -154.3950825726 0.402E-03 0.8053836946 0.0255335745 1179.9877
12 -154.3953181050 0.439E-03 0.8068414193 0.0255723619 1417.1958
19 -154.3944446114 0.478E-03 0.8024357347 0.0254023677 1503.5617
20 -154.3945492227 0.466E-03 0.8034690898 0.0254071568 1619.9927
21 -154.3946079987 0.447E-03 0.8037968334 0.0254168296 1669.7857
26 -154.3947345966 0.396E-03 0.8038559827 0.0254522269 1685.1387
27 -154.3946604169 0.389E-03 0.8034241198 0.0254383573 1781.0407
28 -154.3946299713 0.376E-03 0.8029338441 0.0254417694 1784.7341
30 -154.3943702568 0.350E-03 0.8014489909 0.0253956074 2001.7449
32 -154.3943908059 0.334E-03 0.8016022338 0.0253983938 2081.0645
39 -154.3946162847 0.341E-03 0.8031881791 0.0254335925 2117.3604
41 -154.3946467771 0.322E-03 0.8034863308 0.0254374641 2159.5367
43 -154.3946371750 0.314E-03 0.8031526586 0.0254437552 2207.6214
44 -154.3946241469 0.305E-03 0.8030230804 0.0254443745 2222.4734
45 -154.3946667299 0.301E-03 0.8033061651 0.0254518770 2355.7597
49 -154.3945417514 0.286E-03 0.8025543010 0.0254316508 2392.4748
51 -154.3945126434 0.282E-03 0.8022382209 0.0254292535 2394.6538
52 -154.3945587159 0.270E-03 0.8026348427 0.0254335384 2459.1136
53 -154.3945751609 0.266E-03 0.8027752810 0.0254346595 2460.2468
54 -154.3945591921 0.254E-03 0.8027158177 0.0254303002 2469.1122
60 -154.3944955074 0.232E-03 0.8023260554 0.0254201394 2508.5697
61 -154.3945537741 0.236E-03 0.8027242573 0.0254289581 2515.5366
62 -154.3945631702 0.236E-03 0.8026767602 0.0254344145 2577.9432
63 -154.3945829074 0.233E-03 0.8027730178 0.0254385533 2583.4367
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8534.379621 s ] [ CPU TIME: 601366.218236 s ] <<<<< ..
* Number of generators 274434
.. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8534.390526 s ] [ CPU TIME: 601366.991225 s ] <<<<< ..
* Number of selectors 274434
* Number of comb teeth 100
* pt2_n_tasks_max 28
* Number of tasks 319391
* Number of fragmented tasks 8439
* Number of threads for PT2 72
* Memory (Gb) 6.740516555234790
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2419978831 0.355E-02 0.7981369727 0.0260856098 917.9226
4 -154.2420752440 0.234E-02 0.7977796748 0.0261333765 1155.8126
7 -154.2421760583 0.118E-02 0.7952653735 0.0262467480 1335.0376
12 -154.2418401485 0.611E-03 0.7942633017 0.0261669695 1402.8777
15 -154.2413595058 0.623E-03 0.7922087335 0.0260518364 1453.2506
18 -154.2410215026 0.545E-03 0.7909721042 0.0259718388 1505.9536
19 -154.2410685823 0.517E-03 0.7915884770 0.0259699932 1796.4537
20 -154.2410809130 0.505E-03 0.7913440824 0.0259797893 2342.4936
34 -154.2412201477 0.396E-03 0.7918297851 0.0260236206 2388.9706
37 -154.2411940203 0.385E-03 0.7915671347 0.0260203977 2399.3216
40 -154.2409961660 0.390E-03 0.7905430707 0.0259810451 2404.8029
41 -154.2410891167 0.382E-03 0.7910518989 0.0259985123 2774.9066
50 -154.2409292197 0.320E-03 0.7896502961 0.0259865877 2785.3451
52 -154.2409027913 0.308E-03 0.7895507186 0.0259785944 2827.2159
53 -154.2408303780 0.315E-03 0.7892109932 0.0259632691 2862.2826
54 -154.2407770219 0.314E-03 0.7890038895 0.0259500106 2866.2411
55 -154.2408500584 0.311E-03 0.7894942387 0.0259622030 2967.3066
58 -154.2409940003 0.316E-03 0.7902216473 0.0259915322 3093.4186
59 -154.2410152869 0.311E-03 0.7903493552 0.0259953747 3101.4046
68 -154.2410894672 0.256E-03 0.7904251003 0.0260191806 3112.3276
69 -154.2411046300 0.252E-03 0.7904785997 0.0260230379 3113.5506
71 -154.2411926416 0.244E-03 0.7909906483 0.0260405288 3155.7813
74 -154.2412470724 0.246E-03 0.7912555551 0.0260508112 3232.8646
77 -154.2412162679 0.248E-03 0.7910448590 0.0260465099 3373.6008
========== ================= =========== =============== =============== =================
n_d = 390419
Using pt2-matching weight in selection
# PT2 weight 0.8925284 1.120413
# Total weight 0.8925284 1.167232
.. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11909.796738 s ] [ CPU TIME: 843540.664806 s ] <<<<< ..
* Number of generators 275202
.. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11909.797681 s ] [ CPU TIME: 843540.732265 s ] <<<<< ..
* Number of selectors 275202
* Number of comb teeth 100
* pt2_n_tasks_max 28
Using pt2-matching weight in selection
# PT2 weight 1.018786 0.9815605
# Total weight 1.018786 1.022577
* Correlation ratio 0.8068666480361271
Summary at N_det = 276068
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.25708638 -154.10359161
# Excit. (au) 0.00000000 0.15349477
# Excit. (eV) 0.00000000 4.17680700
# PT2 -0.13749464 0.00021871 -0.13762466 0.00024753
# rPT2 -0.13408336 0.00021328 -0.13413101 0.00024125
#
# E+PT2 -154.39458101 0.00021871 -154.24121627 0.00024753
# E+rPT2 -154.39116974 0.00021328 -154.23772262 0.00024125
# Excit. (au) 0.00000000 0.00030930 0.15336475 0.00033031
# Excit. (eV) 0.00000000 0.00841654 4.17326896 0.00898831
# ============ ============================= =============================
N_det = 276068
N_states = 2
N_sop = 44155
* State 1
< S^2 > = 2.253997313266641E-012
E = -154.257086376962
Variance = 0.802662080445587
PT norm = 0.159503814877686
PT2 = -0.137494637859242
rPT2 = -0.134083360473791
E+PT2 = -154.394581014821 +/- 2.187096389965995E-004
E+rPT2 = -154.391169737435 +/- 2.132833965110334E-004
* State 2
< S^2 > = 7.931058266535721E-012
E = -154.103591609333
Variance = 0.791044858952841
PT norm = 0.161389311474241
PT2 = -0.137624658540989
rPT2 = -0.134131013768584
E+PT2 = -154.241216267874 +/- 2.475347311429370E-004
E+rPT2 = -154.237722623101 +/- 2.412509849842610E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.153494767628899 4.17680700431538
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.153364746947153 4.17326895997281
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.153447114334114 4.17551029160970
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.201711749516
Vee = 148.949413432236
Vecp = 0.000000000000000E+000
T = 154.156640303703
State 2
---------
Vnn = 98.8385716366158
Ven = -555.281626012270
Vee = 148.218902077912
Vecp = 0.000000000000000E+000
T = 154.120560688410
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1654 -154.39150414
-0.2026 -154.39431798
-0.2507 -154.39809290
-0.3147 -154.40054427
-0.3866 -154.40431168
-0.4598 -154.40552179
-0.5062 -154.40647571
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1616 -154.24257497 0.14892917 4.05257062
-0.2054 -154.24337907 0.15093892 4.10725871
-0.2679 -154.24607751 0.15201539 4.13655096
-0.3377 -154.24817000 0.15237427 4.14631675
-0.3964 -154.25069738 0.15361431 4.18005980
-0.4474 -154.25227417 0.15324762 4.17008181
-0.4968 -154.25300510 0.15347060 4.17614947
=========== =================== =================== ===================
* Number of unique beta determinants 100021
* Number of unique alpha determinants 100021
.. >>>>> [ RES MEM : 36.305210 GB ] [ VIRT MEM : 40.899948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11940.554814 s ] [ CPU TIME: 845713.270330 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 665657
* Number of threads for diagonalization 72
* Memory(Gb) 1.339366622269154
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2568496982 0.000105 0.467E-02 -154.1034529170 0.000073 0.430E-02
2 -154.2780845728 0.000005 0.250E-03 -154.1216828349 0.000003 0.424E-03
3 -154.2787785489 0.000001 0.380E-04 -154.1223053828 0.000001 0.103E-03
4 -154.2788531608 0.000000 0.801E-05 -154.1224507082 0.000000 0.228E-04
5 -154.2788675975 0.000000 0.808E-06 -154.1225033090 0.000001 0.487E-05
6 -154.2788697035 0.000000 0.866E-07 -154.1225155296 0.000001 0.992E-06
7 -154.2788699621 0.000000 0.127E-07 -154.1225177712 0.000000 0.157E-06
8 -154.2788700019 0.000000 0.219E-08 -154.1225181623 0.000000 0.335E-07
9 -154.2788700089 0.000000 0.461E-09 -154.1225182459 0.000000 0.740E-08
10 -154.2788700102 0.000000 0.952E-10 -154.1225182660 0.000000 0.177E-08
11 -154.2788700105 0.000000 0.156E-10 -154.1225182710 0.000000 0.337E-09
12 -154.2788700105 0.000000 0.246E-11 -154.1225182720 0.000000 0.591E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 37.042660 GB ] [ VIRT MEM : 41.695232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12299.059405 s ] [ CPU TIME: 870918.757281 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.358212 GB ] [ VIRT MEM : 40.950592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12299.150242 s ] [ CPU TIME: 870924.400103 s ] <<<<< ..
* Energy of state 1 -154.2788700105050
* S^2 of state 1 0.1594772844423620E-11
* Energy of state 2 -154.1225182720007
* S^2 of state 2 0.8786881584553573E-10
* Saved determinants 665657
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.018786 0.9815605
# Total weight 1.018786 1.031450
.. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12315.481798 s ] [ CPU TIME: 871167.932745 s ] <<<<< ..
* Number of generators 663055
.. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12315.483704 s ] [ CPU TIME: 871168.070244 s ] <<<<< ..
* Number of selectors 663055
* Number of comb teeth 100
* pt2_n_tasks_max 67
* PT2 Energy denominator -154.2788700105050
* PT2 Energy denominator -154.1225182720007
.. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12316.188201 s ] [ CPU TIME: 871207.373567 s ] <<<<< ..
* Number of generators 658293
.. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12316.190002 s ] [ CPU TIME: 871207.503540 s ] <<<<< ..
* Number of selectors 658293
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 738752
* Number of fragmented tasks 8039
* Number of threads for PT2 72
* Memory (Gb) 16.13721171062440
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3941298622 0.817E-03 0.6912889166 0.0207070591 1385.5626
4 -154.3943346845 0.621E-03 0.6951921220 0.0206851967 1473.3601
5 -154.3942156260 0.543E-03 0.6952282709 0.0206485310 1529.9486
6 -154.3933735017 0.990E-03 0.6897182155 0.0205219994 1748.6956
8 -154.3927416778 0.940E-03 0.6869963635 0.0203726564 1862.7390
9 -154.3925072738 0.865E-03 0.6852548556 0.0203454377 2387.3070
15 -154.3926030641 0.747E-03 0.6853483237 0.0203675637 2405.6856
18 -154.3927032644 0.628E-03 0.6856415590 0.0203989694 2620.2698
19 -154.3926133880 0.600E-03 0.6850482173 0.0203830824 2782.3107
27 -154.3926672507 0.424E-03 0.6844949848 0.0204106569 3161.6606
28 -154.3927921065 0.428E-03 0.6852065759 0.0204333175 3186.7307
30 -154.3928051996 0.446E-03 0.6851574951 0.0204386787 3504.0336
38 -154.3928297794 0.367E-03 0.6852866183 0.0204377266 3612.9956
39 -154.3928549456 0.359E-03 0.6853623028 0.0204432645 3704.3936
41 -154.3928478301 0.321E-03 0.6852676414 0.0204447502 4103.6865
44 -154.3928079176 0.316E-03 0.6850969372 0.0204358550 4128.2096
52 -154.3930507693 0.317E-03 0.6863398156 0.0204857640 4238.9747
53 -154.3930045627 0.315E-03 0.6862400610 0.0204736610 4423.1006
60 -154.3931232835 0.284E-03 0.6871743420 0.0204889209 4601.7615
67 -154.3930450613 0.269E-03 0.6864818086 0.0204809053 4604.3276
69 -154.3929815423 0.265E-03 0.6862524620 0.0204677807 4712.6203
75 -154.3930585393 0.259E-03 0.6868740911 0.0204770805 4830.4815
79 -154.3930619886 0.248E-03 0.6868855450 0.0204767621 4920.9218
80 -154.3931347583 0.255E-03 0.6873216718 0.0204897117 5001.1216
81 -154.3930860054 0.257E-03 0.6870679348 0.0204812335 5002.6186
82 -154.3930903319 0.253E-03 0.6870899918 0.0204822476 5044.3816
83 -154.3931243045 0.253E-03 0.6872324096 0.0204903863 5084.6736
84 -154.3931183097 0.250E-03 0.6871785693 0.0204897813 5147.7056
86 -154.3931327610 0.245E-03 0.6873093873 0.0204912333 5305.9657
92 -154.3931041002 0.237E-03 0.6873629411 0.0204802513 5331.2779
94 -154.3930961108 0.233E-03 0.6872807241 0.0204792039 5351.3725
95 -154.3931227745 0.232E-03 0.6874179236 0.0204846894 5386.0246
96 -154.3931276836 0.229E-03 0.6874085292 0.0204863713 5409.9396
98 -154.3931059624 0.220E-03 0.6872228483 0.0204838473 5456.5846
99 -154.3931160435 0.218E-03 0.6872955381 0.0204849975 5459.2366
103 -154.3931257463 0.214E-03 0.6872439215 0.0204895637 5506.5838
104 -154.3931110843 0.212E-03 0.6870884267 0.0204888548 5606.3656
106 -154.3931493592 0.210E-03 0.6872715919 0.0204965482 5636.2417
108 -154.3931533901 0.203E-03 0.6872278760 0.0204989101 5669.1013
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17989.091200 s ] [ CPU TIME: 1276553.731020 s ] <<<<< ..
* Number of generators 659947
.. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17989.092990 s ] [ CPU TIME: 1276553.858270 s ] <<<<< ..
* Number of selectors 659947
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 757419
* Number of fragmented tasks 9790
* Number of threads for PT2 72
* Memory (Gb) 16.13729347545653
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2426614118 0.435E-02 0.7161623753 0.0218301890 1662.3769
4 -154.2430509164 0.278E-02 0.7181219675 0.0219108021 1918.4614
6 -154.2440425658 0.180E-02 0.7228700715 0.0221248433 2233.7754
9 -154.2435727993 0.115E-02 0.7191477073 0.0220712723 2327.4595
10 -154.2438108924 0.106E-02 0.7200169801 0.0221240558 2490.1110
15 -154.2435432192 0.823E-03 0.7174004560 0.0221152464 2716.9944
19 -154.2430318669 0.720E-03 0.7141436671 0.0220286441 3117.0775
20 -154.2429079957 0.706E-03 0.7133547534 0.0220091187 3375.3633
24 -154.2425436840 0.652E-03 0.7115036535 0.0219289503 3423.4715
28 -154.2422275751 0.608E-03 0.7094597504 0.0218763835 3718.7295
30 -154.2421228495 0.582E-03 0.7087858848 0.0218607382 3734.8554
32 -154.2420512214 0.549E-03 0.7082148300 0.0218535572 3751.2877
33 -154.2420012669 0.534E-03 0.7077737249 0.0218471357 4017.6198
34 -154.2419255911 0.529E-03 0.7074676990 0.0218307352 4358.7948
43 -154.2419136050 0.483E-03 0.7075047166 0.0218257613 4645.6415
48 -154.2421608847 0.462E-03 0.7088019343 0.0218745479 4782.6224
51 -154.2421800086 0.425E-03 0.7087693229 0.0218837164 4855.7883
53 -154.2420614826 0.401E-03 0.7081911202 0.0218592646 4912.3334
56 -154.2420322804 0.372E-03 0.7081884731 0.0218503108 5249.6074
61 -154.2418571843 0.352E-03 0.7071871512 0.0218177625 5359.5144
75 -154.2419855365 0.300E-03 0.7074907022 0.0218552229 5604.8604
81 -154.2420120316 0.287E-03 0.7080514673 0.0218470166 5699.7060
86 -154.2419878471 0.283E-03 0.7080530776 0.0218390237 5715.2253
87 -154.2419319347 0.279E-03 0.7077365954 0.0218282518 5718.0804
89 -154.2419439166 0.273E-03 0.7078385202 0.0218293569 5838.3438
90 -154.2419338527 0.270E-03 0.7077555802 0.0218279460 5920.5493
93 -154.2419223389 0.267E-03 0.7077845052 0.0218231520 5943.1845
94 -154.2419428391 0.265E-03 0.7078874318 0.0218270636 6006.7675
95 -154.2419175587 0.264E-03 0.7077519753 0.0218221218 6302.2603
101 -154.2419111894 0.253E-03 0.7077226049 0.0218206767 6370.7127
113 -154.2417397982 0.245E-03 0.7067360490 0.0217899124 6622.8844
122 -154.2416981563 0.230E-03 0.7068958161 0.0217715959 6774.8147
123 -154.2416678587 0.230E-03 0.7067281415 0.0217657076 6777.5862
126 -154.2416768213 0.223E-03 0.7067883707 0.0217670725 6902.6996
129 -154.2417291284 0.223E-03 0.7070112471 0.0217784828 6907.5749
134 -154.2416408245 0.218E-03 0.7065445726 0.0217608958 6953.2733
========== ================= =========== =============== =============== =================
n_d = 941381
Using pt2-matching weight in selection
# PT2 weight 1.018786 0.9815605
# Total weight 1.018786 1.031450
.. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25023.796844 s ] [ CPU TIME: 1779096.822509 s ] <<<<< ..
* Number of generators 663055
.. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25023.798667 s ] [ CPU TIME: 1779096.953975 s ] <<<<< ..
* Number of selectors 663055
* Number of comb teeth 100
* pt2_n_tasks_max 67
Using pt2-matching weight in selection
# PT2 weight 0.9668578 1.034278
# Total weight 0.9668578 1.086848
* Correlation ratio 0.8385701519868695
Summary at N_det = 665657
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.27887001 -154.12251827
# Excit. (au) 0.00000000 0.15635174
# Excit. (eV) 0.00000000 4.25454917
# PT2 -0.11432675 0.00020131 -0.11911404 0.00021687
# rPT2 -0.11202949 0.00019727 -0.11657753 0.00021225
#
# E+PT2 -154.39319676 0.00020131 -154.24163231 0.00021687
# E+rPT2 -154.39089950 0.00019727 -154.23909580 0.00021225
# Excit. (au) 0.00000000 0.00028470 0.15156445 0.00029590
# Excit. (eV) 0.00000000 0.00774698 4.12428036 0.00805199
# ============ ============================= =============================
N_det = 665657
N_states = 2
N_sop = 90549
* State 1
< S^2 > = 1.594772844423620E-012
E = -154.278870010505
Variance = 0.687512131158033
PT norm = 0.143198569039259
PT2 = -0.114326749406081
rPT2 = -0.112029491675210
E+PT2 = -154.393196759911 +/- 2.013105934665350E-004
E+rPT2 = -154.390899502180 +/- 1.972655006116280E-004
* State 2
< S^2 > = 8.786881584553573E-011
E = -154.122518272001
Variance = 0.706539211029356
PT norm = 0.147506383757998
PT2 = -0.119114038051294
rPT2 = -0.116577528649066
E+PT2 = -154.241632310052 +/- 2.168726823805738E-004
E+rPT2 = -154.239095800650 +/- 2.122544223757558E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.156351738504327 4.25454917199931
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.151564449859114 4.12428036183798
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.151803701530469 4.13079073396431
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.212453100796
Vee = 148.909523508290
Vecp = 0.000000000000000E+000
T = 154.185487945385
State 2
---------
Vnn = 98.8385716366158
Ven = -555.348281123331
Vee = 148.227759970672
Vecp = 0.000000000000000E+000
T = 154.159431244043
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1341 -154.38952676
-0.1654 -154.39061540
-0.2026 -154.39275261
-0.2507 -154.39589802
-0.3147 -154.39837297
-0.3866 -154.40180443
-0.4598 -154.40323638
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1341 -154.24821545 0.14131131 3.84527803
-0.1616 -154.24487807 0.14573733 3.96571627
-0.2054 -154.24428175 0.14847086 4.04009949
-0.2679 -154.24595621 0.14994181 4.08012616
-0.3377 -154.24762630 0.15074667 4.10202734
-0.3964 -154.24973403 0.15207039 4.13804778
-0.4474 -154.25112456 0.15211182 4.13917504
=========== =================== =================== ===================
* Number of unique beta determinants 207377
* Number of unique alpha determinants 207377
.. >>>>> [ RES MEM : 42.997742 GB ] [ VIRT MEM : 48.071785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25151.668594 s ] [ CPU TIME: 1787896.239089 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1603692
* Number of threads for diagonalization 72
* Memory(Gb) 3.073308803141117
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2779188661 0.000513 0.354E-02 -154.1214117499 0.000642 0.367E-02
2 -154.2930358454 0.000031 0.298E-03 -154.1362371538 0.000044 0.505E-03
3 -154.2936008016 0.000004 0.630E-04 -154.1368310209 0.000009 0.815E-04
4 -154.2936942978 0.000001 0.689E-05 -154.1369695087 0.000001 0.122E-04
5 -154.2937121995 0.000000 0.739E-06 -154.1370016390 0.000001 0.434E-05
6 -154.2937145812 0.000000 0.132E-06 -154.1370106371 0.000000 0.980E-06
7 -154.2937149609 0.000000 0.239E-07 -154.1370131158 0.000000 0.183E-06
8 -154.2937150330 0.000000 0.453E-08 -154.1370136070 0.000000 0.407E-07
9 -154.2937150474 0.000000 0.815E-09 -154.1370137156 0.000000 0.811E-08
10 -154.2937150500 0.000000 0.158E-09 -154.1370137385 0.000000 0.169E-08
11 -154.2937150505 0.000000 0.307E-10 -154.1370137434 0.000000 0.444E-09
12 -154.2937150506 0.000000 0.571E-11 -154.1370137446 0.000000 0.110E-09
13 -154.2937150506 -0.000000 0.116E-11 -154.1370137450 0.000000 0.256E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 44.735970 GB ] [ VIRT MEM : 49.879986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26802.720802 s ] [ CPU TIME: 1900752.634177 s ] <<<<< ..
.. >>>>> [ RES MEM : 43.015606 GB ] [ VIRT MEM : 48.086517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26802.960106 s ] [ CPU TIME: 1900759.533359 s ] <<<<< ..
* Energy of state 1 -154.2937150506453
* S^2 of state 1 -0.7154933175807441E-12
* Energy of state 2 -154.1370137449690
* S^2 of state 2 0.4894616868238067E-10
* Saved determinants 1603692
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9668578 1.034278
# Total weight 0.9668578 1.093389
.. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26841.799435 s ] [ CPU TIME: 1901275.654403 s ] <<<<< ..
* Number of generators 1596131
.. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26841.803354 s ] [ CPU TIME: 1901275.932031 s ] <<<<< ..
* Number of selectors 1596131
* Number of comb teeth 100
* pt2_n_tasks_max 160
* PT2 Energy denominator -154.2937150506453
* PT2 Energy denominator -154.1370137449690
.. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26843.628020 s ] [ CPU TIME: 1901349.721838 s ] <<<<< ..
* Number of generators 1583366
.. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26843.631883 s ] [ CPU TIME: 1901349.999889 s ] <<<<< ..
* Number of selectors 1583366
* Number of comb teeth 100
* pt2_n_tasks_max 159
* Number of tasks 1741603
* Number of fragmented tasks 8719
* Number of threads for PT2 72
* Memory (Gb) 38.76225360043347
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3974332276 0.745E-03 0.6365349286 0.0181175454 2555.4344
4 -154.3961244518 0.155E-02 0.6291833967 0.0178767501 3184.9713
5 -154.3951184783 0.163E-02 0.6251174409 0.0176621342 3239.4352
6 -154.3942931923 0.160E-02 0.6198168973 0.0175386439 3466.1364
9 -154.3945967118 0.105E-02 0.6235769050 0.0175366306 3563.9074
10 -154.3943407926 0.951E-03 0.6227548549 0.0174766018 4122.0830
14 -154.3935614381 0.871E-03 0.6173494493 0.0173628354 4250.4033
15 -154.3932491225 0.870E-03 0.6153729798 0.0173101171 4264.2454
17 -154.3931324700 0.770E-03 0.6141397660 0.0173021336 4470.5943
18 -154.3929561104 0.747E-03 0.6130809982 0.0172724420 4638.6696
20 -154.3927530256 0.691E-03 0.6117622068 0.0172409860 4906.2230
21 -154.3927268066 0.658E-03 0.6115476956 0.0172368580 6214.5102
32 -154.3932157448 0.468E-03 0.6150615631 0.0173080851 6226.0751
34 -154.3931825079 0.444E-03 0.6147529585 0.0173067154 6303.6334
37 -154.3933220933 0.407E-03 0.6156931822 0.0173270547 6333.4303
38 -154.3933221954 0.396E-03 0.6155926888 0.0173306008 6901.5884
43 -154.3934705913 0.385E-03 0.6167035152 0.0173522792 7392.8248
44 -154.3934813441 0.383E-03 0.6166498652 0.0173566310 7552.2382
47 -154.3934757611 0.358E-03 0.6168555092 0.0173512145 7636.5057
50 -154.3934755552 0.345E-03 0.6168974566 0.0173489249 7691.1209
53 -154.3934658705 0.336E-03 0.6168786297 0.0173458509 8060.9563
63 -154.3935416260 0.297E-03 0.6173936388 0.0173582599 8080.2873
67 -154.3935348899 0.283E-03 0.6173381533 0.0173584814 8135.5543
68 -154.3935678500 0.280E-03 0.6174664083 0.0173659311 8370.8772
73 -154.3935427298 0.273E-03 0.6174370773 0.0173590671 9031.4125
79 -154.3934510489 0.263E-03 0.6166665682 0.0173488023 9038.6666
81 -154.3933869268 0.264E-03 0.6163049162 0.0173369449 9280.3363
91 -154.3933312851 0.257E-03 0.6158766662 0.0173300251 9406.9363
93 -154.3933677137 0.253E-03 0.6159355518 0.0173396788 9506.3923
98 -154.3933344110 0.244E-03 0.6157835617 0.0173338756 9608.0484
100 -154.3932739245 0.244E-03 0.6153617955 0.0173249237 9671.5463
101 -154.3932759505 0.242E-03 0.6153773071 0.0173250882 9810.4405
103 -154.3932191374 0.241E-03 0.6150235171 0.0173154370 9941.6154
107 -154.3932773174 0.232E-03 0.6155302377 0.0173221578 10060.4804
110 -154.3932563823 0.230E-03 0.6154617708 0.0173164789 10072.0674
111 -154.3932282906 0.230E-03 0.6152390337 0.0173127047 10131.3852
112 -154.3932290433 0.228E-03 0.6152503011 0.0173127375 10353.1153
114 -154.3932207138 0.224E-03 0.6151146594 0.0173126381 10426.1313
118 -154.3931870761 0.218E-03 0.6149557632 0.0173058605 10609.4264
119 -154.3932138713 0.218E-03 0.6151071833 0.0173106869 11093.4463
127 -154.3931843924 0.217E-03 0.6148260778 0.0173089561 11156.3713
134 -154.3931902541 0.211E-03 0.6151023207 0.0173048654 11518.7963
143 -154.3931966543 0.206E-03 0.6153061933 0.0173008451 11724.9903
145 -154.3932090505 0.204E-03 0.6153344853 0.0173039828 11741.9654
149 -154.3932354222 0.200E-03 0.6155739593 0.0173067428 11950.4314
151 -154.3932107892 0.197E-03 0.6153871065 0.0173031735 12028.6746
152 -154.3932014521 0.196E-03 0.6152811389 0.0173029072 12035.5380
153 -154.3932232795 0.196E-03 0.6154218105 0.0173063313 12087.9048
154 -154.3932089866 0.195E-03 0.6152988562 0.0173046665 12115.9960
156 -154.3932249911 0.193E-03 0.6153597351 0.0173084879 12159.0573
157 -154.3932419303 0.193E-03 0.6154345020 0.0173121175 12254.7277
159 -154.3932289181 0.191E-03 0.6153630627 0.0173095011 12267.8418
160 -154.3932209465 0.190E-03 0.6153178739 0.0173079603 12329.0416
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39182.430367 s ] [ CPU TIME: 2785082.812862 s ] <<<<< ..
* Number of generators 1585764
.. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39182.434193 s ] [ CPU TIME: 2785083.085159 s ] <<<<< ..
* Number of selectors 1585764
* Number of comb teeth 100
* pt2_n_tasks_max 159
* Number of tasks 1779606
* Number of fragmented tasks 10860
* Number of threads for PT2 72
* Memory (Gb) 38.76237214460969
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2399289962 0.200E-02 0.6288655180 0.0181962695 2598.5854
4 -154.2405561129 0.140E-02 0.6316639061 0.0183317430 2942.8508
5 -154.2415015095 0.152E-02 0.6368648579 0.0185099716 3765.6298
6 -154.2423599380 0.152E-02 0.6417366718 0.0186746290 3853.0218
12 -154.2418921574 0.709E-03 0.6382879396 0.0186061858 4274.4728
13 -154.2416597565 0.693E-03 0.6368553073 0.0185643821 4492.9545
15 -154.2416654518 0.623E-03 0.6371108125 0.0185574286 5009.8989
19 -154.2413725656 0.787E-03 0.6348663087 0.0185182125 5432.2943
25 -154.2418300880 0.701E-03 0.6376820851 0.0185927439 5812.2748
27 -154.2418154965 0.653E-03 0.6378784992 0.0185848268 6403.8737
30 -154.2420311819 0.594E-03 0.6390625938 0.0186251627 6808.3578
34 -154.2423524016 0.556E-03 0.6411536133 0.0186742485 7129.3038
41 -154.2420883339 0.448E-03 0.6395949200 0.0186330205 7393.0972
42 -154.2419821750 0.443E-03 0.6390280090 0.0186134502 7679.3732
43 -154.2419833383 0.433E-03 0.6391542066 0.0186110055 7708.3725
44 -154.2419587248 0.414E-03 0.6387458178 0.0186133952 7730.7758
45 -154.2418894686 0.411E-03 0.6384934203 0.0185965626 7737.2996
47 -154.2418069111 0.394E-03 0.6381767768 0.0185758466 7843.2198
49 -154.2419300877 0.392E-03 0.6389023576 0.0185988654 7982.1241
53 -154.2419164590 0.356E-03 0.6390883287 0.0185883421 8287.0689
58 -154.2418511489 0.326E-03 0.6386414666 0.0185794354 8733.0758
60 -154.2419438495 0.322E-03 0.6392638492 0.0185936345 9590.0524
67 -154.2420834810 0.304E-03 0.6401086131 0.0186152163 10003.9971
97 -154.2423140000 0.272E-03 0.6417433736 0.0186463622 10246.0897
104 -154.2423090590 0.265E-03 0.6419535497 0.0186390264 10374.3147
106 -154.2423406799 0.267E-03 0.6421625065 0.0186426632 10541.6805
113 -154.2423110886 0.254E-03 0.6419192658 0.0186388824 10712.2578
115 -154.2423131568 0.253E-03 0.6419521954 0.0186390113 10907.3709
122 -154.2422364112 0.240E-03 0.6414163200 0.0186267470 10959.1128
123 -154.2422241811 0.238E-03 0.6413630544 0.0186239787 11138.5598
125 -154.2421836672 0.236E-03 0.6411097233 0.0186170229 11996.7038
143 -154.2421415678 0.211E-03 0.6407980319 0.0186105173 12574.1860
146 -154.2421207843 0.208E-03 0.6406925982 0.0186060488 12636.8868
147 -154.2421209162 0.206E-03 0.6407301037 0.0186051200 12643.7738
148 -154.2421041709 0.206E-03 0.6406222239 0.0186024348 12656.3093
152 -154.2420289609 0.205E-03 0.6402175832 0.0185886935 12684.7550
153 -154.2420249788 0.203E-03 0.6401989449 0.0185877808 12883.2208
155 -154.2419818383 0.201E-03 0.6399182572 0.0185807161 12946.5427
158 -154.2419387144 0.199E-03 0.6396693559 0.0185729367 13069.7631
========== ================= =========== =============== =============== =================
n_d = 2267962
Using pt2-matching weight in selection
# PT2 weight 0.9668578 1.034278
# Total weight 0.9668578 1.093389
.. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52268.609759 s ] [ CPU TIME: 3722399.402839 s ] <<<<< ..
* Number of generators 1596131
.. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52268.613650 s ] [ CPU TIME: 3722399.682866 s ] <<<<< ..
* Number of selectors 1596131
* Number of comb teeth 100
* pt2_n_tasks_max 160
Using pt2-matching weight in selection
# PT2 weight 0.8316464 1.202434
# Total weight 0.8316464 1.271155
* Correlation ratio 0.8592248404939639
Summary at N_det = 1603692
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.29371505 -154.13701374
# Excit. (au) 0.00000000 0.15670131
# Excit. (eV) 0.00000000 4.26406138
# PT2 -0.09947093 0.00018439 -0.10491566 0.00019041
# rPT2 -0.09777923 0.00018125 -0.10300251 0.00018693
#
# E+PT2 -154.39318598 0.00018439 -154.24192940 0.00019041
# E+rPT2 -154.39149428 0.00018125 -154.24001626 0.00018693
# Excit. (au) 0.00000000 0.00026076 0.15125658 0.00026505
# Excit. (eV) 0.00000000 0.00709576 4.11590269 0.00721247
# ============ ============================= =============================
N_det = 1603692
N_states = 2
N_sop = 178132
* State 1
< S^2 > = -7.154933175807441E-013
E = -154.293715050645
Variance = 0.615138102730915
PT norm = 0.131534089177045
PT2 = -9.947092852953163E-002
rPT2 = -9.777922890965592E-002
E+PT2 = -154.393185979175 +/- 1.843880983340572E-004
E+rPT2 = -154.391494279555 +/- 1.812522145087774E-004
* State 2
< S^2 > = 4.894616868238067E-011
E = -154.137013744969
Variance = 0.639527859769891
PT norm = 0.136285585005889
PT2 = -0.104915657933067
rPT2 = -0.103002513890584
E+PT2 = -154.241929402902 +/- 1.904056565611486E-004
E+rPT2 = -154.240016258860 +/- 1.869335966734108E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.156701305676279 4.26406138296807
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.151256576272743 4.11590269156387
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.151478020695350 4.12192850358144
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.202571780255
Vee = 148.868722988335
Vecp = 0.000000000000000E+000
T = 154.201562104659
State 2
---------
Vnn = 98.8385716366158
Ven = -555.411888395809
Vee = 148.240543162569
Vecp = 0.000000000000000E+000
T = 154.195759851655
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1120 -154.39557539
-0.1341 -154.39200431
-0.1654 -154.39157633
-0.2026 -154.39279471
-0.2507 -154.39518726
-0.3147 -154.39733947
-0.3866 -154.40035478
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1166 -154.24700038 0.14857501 4.04293356
-0.1341 -154.24765798 0.14434633 3.92786530
-0.1616 -154.24568453 0.14589180 3.96991975
-0.2054 -154.24487251 0.14792220 4.02516971
-0.2679 -154.24599601 0.14919125 4.05970222
-0.3377 -154.24735844 0.14998103 4.08119327
-0.3964 -154.24915787 0.15119691 4.11427905
=========== =================== =================== ===================
* Number of unique beta determinants 413800
* Number of unique alpha determinants 413800
.. >>>>> [ RES MEM : 46.583389 GB ] [ VIRT MEM : 51.989044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52799.700398 s ] [ CPU TIME: 3758320.009321 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3856878
* Number of threads for diagonalization 72
* Memory(Gb) 7.003498975187540
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2928944058 0.000335 0.263E-02 -154.1360648616 0.000421 0.311E-02
2 -154.3043008762 0.000018 0.292E-03 -154.1493167999 0.000025 0.361E-03
3 -154.3046974179 0.000003 0.467E-04 -154.1497746635 0.000004 0.650E-04
4 -154.3047767011 0.000001 0.415E-05 -154.1498743364 0.000001 0.799E-05
5 -154.3047903978 0.000000 0.677E-06 -154.1498962907 0.000000 0.321E-05
6 -154.3047925207 0.000000 0.119E-06 -154.1499024693 0.000000 0.767E-06
7 -154.3047929078 0.000000 0.243E-07 -154.1499045461 0.000000 0.163E-06
8 -154.3047929877 0.000000 0.565E-08 -154.1499050657 0.000000 0.431E-07
9 -154.3047930066 0.000000 0.144E-08 -154.1499051953 0.000000 0.984E-08
10 -154.3047930112 0.000000 0.336E-09 -154.1499052252 0.000000 0.212E-08
11 -154.3047930123 0.000000 0.775E-10 -154.1499052317 0.000000 0.488E-09
12 -154.3047930126 0.000000 0.169E-10 -154.1499052333 0.000000 0.128E-09
13 -154.3047930126 0.000000 0.357E-11 -154.1499052337 0.000000 0.339E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 51.045998 GB ] [ VIRT MEM : 56.623421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59652.673825 s ] [ CPU TIME: 4222436.957817 s ] <<<<< ..
.. >>>>> [ RES MEM : 46.908108 GB ] [ VIRT MEM : 52.311886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59653.293904 s ] [ CPU TIME: 4222443.810031 s ] <<<<< ..
* Energy of state 1 -154.3047930126473
* S^2 of state 1 0.3025951161595718E-11
* Energy of state 2 -154.1499052337361
* S^2 of state 2 0.1844255449479408E-09
* Saved determinants 3856878
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8316464 1.202434
# Total weight 0.8316464 1.277627
.. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59747.952196 s ] [ CPU TIME: 4223616.972448 s ] <<<<< ..
* Number of generators 3835084
.. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59747.961150 s ] [ CPU TIME: 4223617.607373 s ] <<<<< ..
* Number of selectors 3835084
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.3047930126473
* PT2 Energy denominator -154.1499052337361
.. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59752.574717 s ] [ CPU TIME: 4223763.492582 s ] <<<<< ..
* Number of generators 3797779
.. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59752.583017 s ] [ CPU TIME: 4223763.500807 s ] <<<<< ..
* Number of selectors 3797779
* Number of comb teeth 100
* pt2_n_tasks_max 380
* Number of tasks 4115469
* Number of fragmented tasks 9186
* Number of threads for PT2 72
* Memory (Gb) 93.10776123154909
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3934826657 0.169E-02 0.5596522502 0.0150787249 4310.6005
4 -154.3943673938 0.160E-02 0.5652516101 0.0152117801 4742.7786
5 -154.3937377615 0.129E-02 0.5610992434 0.0151017010 5384.3671
6 -154.3937790550 0.109E-02 0.5615342134 0.0151024622 6270.8286
8 -154.3928614146 0.101E-02 0.5581745667 0.0148987581 6330.3005
9 -154.3931375976 0.944E-03 0.5605014371 0.0149303983 7318.5007
10 -154.3930865066 0.844E-03 0.5609214109 0.0149056945 7748.5884
12 -154.3932850418 0.718E-03 0.5621922931 0.0149429383 8375.8067
19 -154.3933417690 0.537E-03 0.5625911264 0.0149465335 8829.9906
20 -154.3932601291 0.516E-03 0.5623404920 0.0149269100 10320.8145
27 -154.3932100984 0.434E-03 0.5616202078 0.0149227653 10373.1069
30 -154.3931624864 0.385E-03 0.5617415737 0.0149034574 10461.6565
32 -154.3932616513 0.372E-03 0.5624839854 0.0149150468 10795.1395
33 -154.3932289132 0.362E-03 0.5623248993 0.0149079535 11026.0099
34 -154.3931767935 0.364E-03 0.5620417942 0.0148989736 11911.3864
38 -154.3933138306 0.365E-03 0.5628132342 0.0149230451 12144.1425
39 -154.3933773739 0.362E-03 0.5632375915 0.0149334357 12229.4930
42 -154.3935276356 0.368E-03 0.5641626601 0.0149593404 13395.8735
46 -154.3935777699 0.342E-03 0.5641886481 0.0149748925 13577.7795
53 -154.3935047448 0.351E-03 0.5638720076 0.0149599753 13865.1216
56 -154.3935638470 0.334E-03 0.5641820404 0.0149705719 13915.3536
59 -154.3934112501 0.343E-03 0.5632566044 0.0149464777 14002.6166
60 -154.3933896427 0.338E-03 0.5632021758 0.0149410544 14121.4195
63 -154.3934211720 0.325E-03 0.5634943722 0.0149451328 14543.3675
70 -154.3936232512 0.311E-03 0.5646442107 0.0149808456 14586.4185
71 -154.3935712911 0.311E-03 0.5643680008 0.0149711826 14647.5649
73 -154.3935075614 0.307E-03 0.5639425523 0.0149624782 14677.8466
74 -154.3935084417 0.303E-03 0.5639025354 0.0149634709 14856.0135
75 -154.3935628181 0.304E-03 0.5642469948 0.0149720434 14955.1299
76 -154.3936119241 0.304E-03 0.5645067496 0.0149820375 15212.7725
78 -154.3936643769 0.296E-03 0.5647398956 0.0149928432 15689.2912
83 -154.3935154468 0.284E-03 0.5637423044 0.0149698477 15739.3065
84 -154.3935530780 0.283E-03 0.5639118442 0.0149770240 15963.7364
85 -154.3935873666 0.281E-03 0.5640978894 0.0149829443 16036.1076
86 -154.3935464949 0.281E-03 0.5638341925 0.0149762629 16111.5995
89 -154.3935249066 0.272E-03 0.5637569272 0.0149707037 16730.9940
91 -154.3935739868 0.266E-03 0.5640348187 0.0149792190 16787.7756
93 -154.3936186211 0.262E-03 0.5643078227 0.0149863891 16834.4725
98 -154.3936538516 0.251E-03 0.5644547282 0.0149945204 17119.6412
103 -154.3937350473 0.242E-03 0.5651379279 0.0150040615 17287.9395
104 -154.3937016222 0.242E-03 0.5649249543 0.0149984734 17934.4417
111 -154.3936556513 0.237E-03 0.5645529164 0.0149926648 18245.9076
114 -154.3937191367 0.233E-03 0.5649539709 0.0150030527 18564.4515
120 -154.3936696264 0.226E-03 0.5646656583 0.0149936794 18689.1875
124 -154.3937136338 0.216E-03 0.5648158506 0.0150036799 19853.7959
137 -154.3937905508 0.201E-03 0.5652958381 0.0150155425 19977.8304
140 -154.3937449668 0.200E-03 0.5650570824 0.0150067960 20090.2496
142 -154.3937435993 0.197E-03 0.5650550804 0.0150061175 20724.8002
153 -154.3937142560 0.186E-03 0.5648489096 0.0150020564 20907.4305
154 -154.3937158657 0.185E-03 0.5648321332 0.0150030506 21760.7175
161 -154.3936636247 0.177E-03 0.5643730435 0.0149974040 22551.1976
162 -154.3936704971 0.176E-03 0.5644062056 0.0149988205 22565.2827
177 -154.3937220326 0.170E-03 0.5649080615 0.0150036146 23022.3606
181 -154.3936951349 0.168E-03 0.5648046740 0.0149977254 23037.9791
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82815.242759 s ] [ CPU TIME: 5876785.465270 s ] <<<<< ..
* Number of generators 3806075
.. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82815.251102 s ] [ CPU TIME: 5876785.473536 s ] <<<<< ..
* Number of selectors 3806075
* Number of comb teeth 100
* pt2_n_tasks_max 381
* Number of tasks 4195815
* Number of fragmented tasks 11657
* Number of threads for PT2 72
* Memory (Gb) 93.10820974875242
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2466017799 0.470E-03 0.6062658632 0.0165233100 8395.4564
18 -154.2421395620 0.100E-02 0.5775587663 0.0158350736 8818.5003
19 -154.2423034199 0.951E-03 0.5791119500 0.0158510485 9751.7224
23 -154.2423185092 0.819E-03 0.5796056670 0.0158437995 9780.8301
24 -154.2423627921 0.785E-03 0.5798197670 0.0158522173 10383.6785
28 -154.2423956416 0.672E-03 0.5800950163 0.0158582124 11270.7794
32 -154.2424077985 0.580E-03 0.5801806973 0.0158597957 13571.5412
41 -154.2423773622 0.476E-03 0.5799160177 0.0158531720 13909.7953
44 -154.2425335146 0.460E-03 0.5810108490 0.0158766574 13987.3464
45 -154.2425061410 0.450E-03 0.5808459660 0.0158728827 14415.0385
53 -154.2427589001 0.442E-03 0.5820398929 0.0159229690 15311.8383
63 -154.2427613011 0.383E-03 0.5819410053 0.0159256147 16112.9103
65 -154.2428239720 0.374E-03 0.5823932715 0.0159349352 16514.1333
70 -154.2427936604 0.362E-03 0.5823302122 0.0159267636 16621.9674
71 -154.2427615319 0.353E-03 0.5821759993 0.0159209529 16660.5200
79 -154.2427526913 0.319E-03 0.5820072845 0.0159224566 16718.0343
80 -154.2426842271 0.322E-03 0.5815866080 0.0159108098 16761.4125
81 -154.2426778564 0.318E-03 0.5815021290 0.0159117439 17025.9403
83 -154.2427332658 0.315E-03 0.5820697695 0.0159157913 17213.5818
86 -154.2427487443 0.316E-03 0.5821560137 0.0159183321 17277.6085
87 -154.2427484061 0.312E-03 0.5821525756 0.0159181409 17600.9342
90 -154.2427821218 0.301E-03 0.5822580801 0.0159273588 17618.9384
91 -154.2427710590 0.298E-03 0.5821979382 0.0159253331 17720.7165
93 -154.2427698355 0.296E-03 0.5822714203 0.0159234091 18109.5484
96 -154.2427099100 0.289E-03 0.5821346604 0.0159080230 18198.3383
98 -154.2426879941 0.284E-03 0.5819056228 0.0159059342 18414.6053
100 -154.2427051935 0.282E-03 0.5821809910 0.0159042631 18881.8094
104 -154.2426315709 0.278E-03 0.5816971047 0.0158927209 18905.1104
105 -154.2426667049 0.275E-03 0.5818439866 0.0159004209 19277.3713
109 -154.2426991813 0.269E-03 0.5819579441 0.0159088847 19690.3566
117 -154.2426701871 0.252E-03 0.5816439013 0.0159064667 19738.9245
119 -154.2426887311 0.248E-03 0.5817761655 0.0159089921 20587.3023
127 -154.2428077926 0.239E-03 0.5826447389 0.0159258526 21070.2481
134 -154.2428632971 0.230E-03 0.5828838364 0.0159376722 21115.4144
135 -154.2428975291 0.230E-03 0.5830823265 0.0159436957 21958.7292
144 -154.2428856249 0.223E-03 0.5831519009 0.0159377589 22152.7424
149 -154.2428190549 0.220E-03 0.5827467752 0.0159264969 22316.3005
151 -154.2428077817 0.217E-03 0.5826471658 0.0159251411 22389.4763
152 -154.2428218084 0.216E-03 0.5827378886 0.0159275782 23687.8233
167 -154.2428314844 0.201E-03 0.5826039906 0.0159323238 23881.0954
169 -154.2428446609 0.200E-03 0.5827170765 0.0159343703 24511.6893
177 -154.2428123922 0.196E-03 0.5826891863 0.0159248968 24817.4646
186 -154.2427356517 0.195E-03 0.5821001526 0.0159139161 25048.6594
190 -154.2427139941 0.192E-03 0.5819423612 0.0159110421 25154.5793
191 -154.2427276629 0.191E-03 0.5819908921 0.0159143982 25223.6848
192 -154.2427326797 0.190E-03 0.5819780408 0.0159163258 25615.0975
196 -154.2427222429 0.186E-03 0.5819531226 0.0159140253 25778.5933
198 -154.2427460496 0.185E-03 0.5821429233 0.0159171950 26175.5749
199 -154.2427536422 0.184E-03 0.5821664093 0.0159191907 26189.8703
206 -154.2428137783 0.178E-03 0.5825549862 0.0159288377 26194.0015
212 -154.2428690110 0.175E-03 0.5828568807 0.0159395336 26213.2096
214 -154.2428743960 0.176E-03 0.5828853771 0.0159406979 26268.4109
215 -154.2428579709 0.176E-03 0.5827762786 0.0159380088 26344.3636
216 -154.2428557906 0.175E-03 0.5827688486 0.0159373569 26435.2969
========== ================= =========== =============== =============== =================
n_d = 5454449
Using pt2-matching weight in selection
# PT2 weight 0.8316464 1.202434
# Total weight 0.8316464 1.277627
.. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109278.059222 s ] [ CPU TIME: 7773350.007641 s ] <<<<< ..
* Number of generators 3835084
.. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109278.067429 s ] [ CPU TIME: 7773350.015761 s ] <<<<< ..
* Number of selectors 3835084
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7629816 1.310648
# Total weight 0.7629816 1.392608
* Correlation ratio 0.8740631955166015
Summary at N_det = 3856878
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.30479301 -154.14990523
# Excit. (au) 0.00000000 0.15488778
# Excit. (eV) 0.00000000 4.21471279
# PT2 -0.08889725 0.00016046 -0.09293080 0.00017522
# rPT2 -0.08758401 0.00015809 -0.09147333 0.00017247
#
# E+PT2 -154.39369026 0.00016046 -154.24283603 0.00017522
# E+rPT2 -154.39237703 0.00015809 -154.24137856 0.00017247
# Excit. (au) 0.00000000 0.00022692 0.15085423 0.00023759
# Excit. (eV) 0.00000000 0.00617494 4.10495439 0.00646522
# ============ ============================= =============================
N_det = 3856878
N_states = 2
N_sop = 342566
* State 1
< S^2 > = 3.025951161595718E-012
E = -154.304793012647
Variance = 0.564888306389383
PT norm = 0.122450031810857
PT2 = -8.889725056549830E-002
rPT2 = -8.758401494414425E-002
E+PT2 = -154.393690263213 +/- 1.604601260263565E-004
E+rPT2 = -154.392377027591 +/- 1.580897270324133E-004
* State 2
< S^2 > = 1.844255449479408E-010
E = -154.149905233736
Variance = 0.582673315871500
PT norm = 0.126227084807846
PT2 = -9.293079568961218E-002
rPT2 = -9.147332585620591E-002
E+PT2 = -154.242836029426 +/- 1.752218389767681E-004
E+rPT2 = -154.241378559592 +/- 1.724737666874101E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.154887778911188 4.21471278684357
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150854233787075 4.10495439060069
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.150998467999131 4.10887920495419
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.194601004688
Vee = 148.835021904829
Vecp = 0.000000000000000E+000
T = 154.216214450595
State 2
---------
Vnn = 98.8385716366158
Ven = -555.471335635301
Vee = 148.253399367023
Vecp = 0.000000000000000E+000
T = 154.229459397926
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0978 -154.39996045
-0.1120 -154.39746347
-0.1341 -154.39404404
-0.1654 -154.39285847
-0.2026 -154.39340516
-0.2507 -154.39518411
-0.3147 -154.39697482
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1030 -154.25218714 0.14777331 4.02111811
-0.1166 -154.24952142 0.14794205 4.02570974
-0.1341 -154.24882650 0.14521754 3.95157219
-0.1616 -154.24690287 0.14595560 3.97165582
-0.2054 -154.24577071 0.14763445 4.01733952
-0.2679 -154.24639283 0.14879128 4.04881844
-0.3377 -154.24744695 0.14952787 4.06886223
=========== =================== =================== ===================
* Number of unique beta determinants 831325
* Number of unique alpha determinants 831325
.. >>>>> [ RES MEM : 54.683533 GB ] [ VIRT MEM : 61.459026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111723.680596 s ] [ CPU TIME: 7938078.689818 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 9262910
* Number of threads for diagonalization 72
* Memory(Gb) 16.07836394757032
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.3005713266 0.002060 0.342E-02 -154.1481169107 0.000588 0.312E-02
2 -154.3135925257 0.000135 0.379E-03 -154.1608178311 0.000044 0.414E-03
3 -154.3141997730 0.000028 0.593E-04 -154.1613583726 0.000009 0.667E-04
4 -154.3143033128 0.000004 0.585E-05 -154.1614632212 0.000003 0.843E-05
5 -154.3143200855 0.000001 0.101E-05 -154.1614846189 0.000001 0.294E-05
6 -154.3143229745 0.000000 0.166E-06 -154.1614902131 0.000000 0.653E-06
7 -154.3143235642 0.000000 0.399E-07 -154.1614920350 0.000000 0.164E-06
8 -154.3143237046 0.000000 0.990E-08 -154.1614925793 0.000000 0.535E-07
9 -154.3143237382 0.000000 0.248E-08 -154.1614927495 0.000000 0.162E-07
10 -154.3143237465 0.000000 0.591E-09 -154.1614927986 0.000000 0.416E-08
11 -154.3143237486 0.000000 0.159E-09 -154.1614928114 0.000000 0.112E-08
12 -154.3143237492 0.000000 0.434E-10 -154.1614928150 0.000000 0.310E-09
13 -154.3143237493 -0.000000 0.127E-10 -154.1614928160 0.000000 0.874E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 65.412910 GB ] [ VIRT MEM : 72.604038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143344.402234 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 55.198814 GB ] [ VIRT MEM : 61.974628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143345.775371 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.3143237493018
* S^2 of state 1 -0.6324285996602456E-11
* Energy of state 2 -154.1614928159771
* S^2 of state 2 0.2147634033609718E-09
* Saved determinants 9262910
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7629816 1.310648
# Total weight 0.7629816 1.398112
.. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143571.130896 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 9198673
.. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143571.151765 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 9198673
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.3143237493018
* PT2 Energy denominator -154.1614928159771
.. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143583.952461 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 9087608
.. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143583.972114 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 9087608
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 9413312
* Number of fragmented tasks 9578
* Number of threads for PT2 34
* Memory (Gb) 108.0342710843682
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3935345501 0.847E-03 0.5184406716 0.0129254711 8066.2279
4 -154.3941506635 0.838E-03 0.5228028861 0.0130194609 8979.2622
5 -154.3951736112 0.124E-02 0.5276916742 0.0132339434 9448.6667
6 -154.3955863228 0.109E-02 0.5300762942 0.0133014841 10674.8163
7 -154.3958307767 0.948E-03 0.5320497383 0.0133265288 11557.9273
8 -154.3956863659 0.845E-03 0.5318304327 0.0132946571 12317.6696
9 -154.3951473456 0.935E-03 0.5284213898 0.0132068223 13361.1784
12 -154.3946638469 0.724E-03 0.5252362503 0.0131341294 14840.1705
14 -154.3945246889 0.704E-03 0.5241707238 0.0131175467 15608.0574
15 -154.3944444564 0.651E-03 0.5233368156 0.0131109724 16187.4799
18 -154.3943620882 0.604E-03 0.5222623419 0.0131088893 17513.3114
20 -154.3941779062 0.557E-03 0.5213959277 0.0130765324 18573.0619
23 -154.3942706031 0.520E-03 0.5217397476 0.0130952573 18928.9338
24 -154.3943972369 0.514E-03 0.5226143471 0.0131133961 18996.9194
25 -154.3942541168 0.513E-03 0.5214920757 0.0130954072 19625.0832
27 -154.3945572493 0.507E-03 0.5234349247 0.0131452496 20412.8987
28 -154.3947547691 0.527E-03 0.5246222495 0.0131783763 22099.1772
30 -154.3947075967 0.498E-03 0.5243498333 0.0131703981 22158.3110
31 -154.3947643984 0.485E-03 0.5249229976 0.0131760884 22370.9387
32 -154.3946648508 0.480E-03 0.5244507037 0.0131555187 23123.8360
34 -154.3946113788 0.460E-03 0.5243059493 0.0131432529 23352.9441
35 -154.3946832062 0.462E-03 0.5246538758 0.0131560595 23605.0210
36 -154.3947029948 0.450E-03 0.5250150740 0.0131533148 24209.5536
37 -154.3945846672 0.443E-03 0.5240546589 0.0131395516 24213.7396
38 -154.3945160842 0.436E-03 0.5234528925 0.0131316344 24378.7167
39 -154.3946151126 0.434E-03 0.5238471324 0.0131531906 24727.4362
40 -154.3945510680 0.428E-03 0.5234761921 0.0131421691 25855.9152
42 -154.3945172486 0.410E-03 0.5233015183 0.0131356203 26378.5476
44 -154.3943746464 0.405E-03 0.5222713691 0.0131140101 27935.3241
50 -154.3943591016 0.388E-03 0.5224648140 0.0131047141 28201.2983
53 -154.3943485541 0.374E-03 0.5223128445 0.0131047965 28612.3662
54 -154.3942633043 0.385E-03 0.5217535486 0.0130909509 28879.7987
57 -154.3942599619 0.363E-03 0.5217320213 0.0130898122 28923.7730
58 -154.3943009786 0.359E-03 0.5220607916 0.0130945951 29294.5189
60 -154.3942951569 0.350E-03 0.5220102027 0.0130939005 29511.2556
61 -154.3941996565 0.357E-03 0.5213553571 0.0130804042 29683.5372
62 -154.3941949140 0.351E-03 0.5212822486 0.0130802997 29949.8572
63 -154.3941527257 0.342E-03 0.5210780710 0.0130721050 30215.6797
65 -154.3941265693 0.341E-03 0.5209749225 0.0130672393 30337.9125
67 -154.3940179766 0.333E-03 0.5203644246 0.0130477226 30446.0459
68 -154.3939974434 0.329E-03 0.5201660920 0.0130462588 30725.5048
69 -154.3939899319 0.324E-03 0.5202352027 0.0130428309 31573.7212
72 -154.3939852641 0.308E-03 0.5203837153 0.0130384357 32272.1709
77 -154.3940981204 0.296E-03 0.5208187595 0.0130636130 32351.0618
78 -154.3941203969 0.293E-03 0.5210466849 0.0130652729 32837.0005
79 -154.3941281134 0.289E-03 0.5210694732 0.0130667069 33082.6026
80 -154.3941513450 0.286E-03 0.5212162675 0.0130704169 33560.8545
83 -154.3941059672 0.280E-03 0.5207918546 0.0130670227 34107.3568
85 -154.3941243650 0.275E-03 0.5209710977 0.0130679853 34269.7313
87 -154.3941123226 0.269E-03 0.5207738256 0.0130684227 34737.1424
89 -154.3940506755 0.267E-03 0.5203573759 0.0130600177 34877.1600
90 -154.3940525391 0.265E-03 0.5203628311 0.0130608908 34984.0070
91 -154.3940341837 0.262E-03 0.5202900648 0.0130568429 35418.5177
93 -154.3940727672 0.259E-03 0.5205331980 0.0130633055 35696.1527
94 -154.3940470274 0.255E-03 0.5202986579 0.0130613429 36053.9227
98 -154.3940710787 0.245E-03 0.5204879535 0.0130643261 36170.8528
100 -154.3940860734 0.248E-03 0.5205216967 0.0130679303 36537.8410
102 -154.3940776906 0.242E-03 0.5204552488 0.0130668591 37114.8203
105 -154.3942046969 0.249E-03 0.5210714277 0.0130922966 38103.8350
112 -154.3940922039 0.238E-03 0.5204340479 0.0130719282 38312.6444
114 -154.3941024837 0.234E-03 0.5204383925 0.0130747425 38608.8315
115 -154.3940646764 0.235E-03 0.5202070764 0.0130682326 39156.9364
121 -154.3941049421 0.242E-03 0.5204132979 0.0130756230 39167.7178
122 -154.3941287283 0.241E-03 0.5205220793 0.0130803597 39279.0910
123 -154.3941140704 0.239E-03 0.5203740958 0.0130791335 39808.7647
124 -154.3941517897 0.238E-03 0.5206633721 0.0130840676 40226.2036
125 -154.3941865183 0.238E-03 0.5209173483 0.0130888246 40282.4612
126 -154.3941688853 0.237E-03 0.5207301531 0.0130875136 40543.1587
128 -154.3942056291 0.235E-03 0.5209762122 0.0130935646 40743.9342
129 -154.3941909178 0.234E-03 0.5208937110 0.0130908578 41034.5850
132 -154.3941851180 0.231E-03 0.5208005783 0.0130908586 41393.9588
136 -154.3941615382 0.226E-03 0.5205824784 0.0130883384 41816.4395
138 -154.3941739299 0.223E-03 0.5206237999 0.0130914018 42024.0420
139 -154.3941930220 0.219E-03 0.5208415977 0.0130920946 42260.0177
141 -154.3942506684 0.227E-03 0.5211666585 0.0131023102 42660.0116
143 -154.3942323279 0.224E-03 0.5210295961 0.0130999682 42681.9681
144 -154.3942117309 0.224E-03 0.5208759158 0.0130970306 42832.5025
145 -154.3942529492 0.222E-03 0.5211877262 0.0131024885 43046.3656
146 -154.3942629264 0.221E-03 0.5211995760 0.0131051569 43135.1037
147 -154.3942397329 0.221E-03 0.5210213801 0.0131020013 43236.8848
148 -154.3942517280 0.220E-03 0.5210916140 0.0131041437 43642.4197
149 -154.3942492937 0.218E-03 0.5210621482 0.0131038994 43671.0702
150 -154.3942447140 0.217E-03 0.5210075307 0.0131037362 43802.8779
152 -154.3942570526 0.216E-03 0.5210937216 0.0131054838 44200.8239
153 -154.3942924327 0.218E-03 0.5213015489 0.0131117625 44294.7169
154 -154.3943243736 0.219E-03 0.5214979841 0.0131169512 44470.3350
155 -154.3943367320 0.218E-03 0.5215700167 0.0131191133 44661.3828
156 -154.3943484650 0.217E-03 0.5216406701 0.0131210194 44837.6665
157 -154.3943568968 0.216E-03 0.5216814526 0.0131227367 44976.6322
159 -154.3943620577 0.215E-03 0.5216492970 0.0131252714 45696.3210
162 -154.3943545342 0.211E-03 0.5215864935 0.0131247868 45967.2689
165 -154.3943399419 0.208E-03 0.5215223316 0.0131219829 46014.5369
166 -154.3943224239 0.208E-03 0.5213935340 0.0131193893 46067.4045
167 -154.3943213037 0.206E-03 0.5213897594 0.0131190551 46351.3123
168 -154.3943291018 0.205E-03 0.5214109759 0.0131209496 46613.0273
169 -154.3942996159 0.206E-03 0.5212220541 0.0131162335 46858.1131
171 -154.3942866285 0.203E-03 0.5210837604 0.0131155204 47092.2997
172 -154.3942967558 0.202E-03 0.5211575852 0.0131168992 47243.3050
174 -154.3943016805 0.200E-03 0.5212215747 0.0131173358 48032.7666
181 -154.3942685000 0.195E-03 0.5209855938 0.0131120398 48255.6175
182 -154.3942560215 0.195E-03 0.5209281450 0.0131094971 48790.6434
186 -154.3942614958 0.192E-03 0.5209632932 0.0131101620 48843.4526
187 -154.3942758650 0.192E-03 0.5210330505 0.0131129799 49043.8774
190 -154.3942418965 0.191E-03 0.5208178777 0.0131075872 49287.9242
191 -154.3942274362 0.191E-03 0.5207099658 0.0131057966 49734.4917
194 -154.3942231276 0.191E-03 0.5207346682 0.0131039201 49833.1317
195 -154.3942459954 0.191E-03 0.5208670403 0.0131078492 50014.6827
197 -154.3942516112 0.190E-03 0.5209211905 0.0131080567 50432.4091
198 -154.3942545094 0.189E-03 0.5209296589 0.0131086291 50831.4171
207 -154.3942673110 0.183E-03 0.5210326454 0.0131103372 51251.0007
213 -154.3943070217 0.180E-03 0.5213111219 0.0131161670 51517.3350
214 -154.3943004307 0.179E-03 0.5212934214 0.0131145563 51841.5834
216 -154.3942808862 0.177E-03 0.5211956909 0.0131109711 51997.5839
218 -154.3942945326 0.176E-03 0.5212708678 0.0131134726 52178.4856
221 -154.3942876096 0.176E-03 0.5212565238 0.0131118841 52269.6766
222 -154.3942894526 0.175E-03 0.5212596995 0.0131125508 52780.1950
226 -154.3943284138 0.173E-03 0.5214832044 0.0131191109 52793.1802
228 -154.3943123694 0.173E-03 0.5214379737 0.0131155616 53202.0695
229 -154.3943065885 0.173E-03 0.5214176506 0.0131142087 53336.3942
232 -154.3942958975 0.171E-03 0.5213557444 0.0131124908 53657.2946
234 -154.3943014351 0.170E-03 0.5213716448 0.0131139543 53745.4015
235 -154.3943087067 0.169E-03 0.5214156130 0.0131151768 53986.6185
239 -154.3942907461 0.167E-03 0.5213072403 0.0131122736 54088.3289
241 -154.3942910539 0.165E-03 0.5213124652 0.0131121976 54163.7654
242 -154.3942916417 0.164E-03 0.5212960428 0.0131128555 54213.1739
243 -154.3942872842 0.164E-03 0.5212559447 0.0131124561 54284.3095
244 -154.3942763141 0.163E-03 0.5212067580 0.0131103330 54811.5430
248 -154.3942507018 0.162E-03 0.5210173459 0.0131067054 54891.3089
250 -154.3942652518 0.161E-03 0.5210900677 0.0131093526 54910.8447
251 -154.3942727848 0.161E-03 0.5211070229 0.0131113323 55253.8897
253 -154.3942583326 0.160E-03 0.5209943130 0.0131095040 55598.9832
254 -154.3942649534 0.158E-03 0.5210707513 0.0131098231 56401.7851
255 -154.3942675918 0.158E-03 0.5210871032 0.0131104216 56424.7676
259 -154.3942464241 0.156E-03 0.5209419979 0.0131070743 56427.9374
263 -154.3942288211 0.154E-03 0.5208433461 0.0131041094 56696.9510
264 -154.3942313457 0.154E-03 0.5208681785 0.0131043155 57642.2873
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 62.280628 GB ] [ VIRT MEM : 69.172821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201272.680580 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 9126454
.. >>>>> [ RES MEM : 62.280628 GB ] [ VIRT MEM : 69.172821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201272.699655 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 9126454
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 9531874
* Number of fragmented tasks 12425
* Number of threads for PT2 33
* Memory (Gb) 104.9982332161814
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2429162968 0.229E-02 0.5279396322 0.0134794755 9262.9039
4 -154.2429061649 0.152E-02 0.5264163350 0.0135031545 9617.9314
5 -154.2429772515 0.116E-02 0.5256726377 0.0135470417 10437.9983
6 -154.2431892792 0.951E-03 0.5294102512 0.0135153888 12474.6107
7 -154.2434069707 0.829E-03 0.5308021979 0.0135533698 12853.9057
8 -154.2431142062 0.769E-03 0.5297581374 0.0134916749 14011.6448
9 -154.2433327913 0.703E-03 0.5301305863 0.0135459667 14493.3188
10 -154.2430833852 0.677E-03 0.5287617491 0.0135001193 15706.8691
12 -154.2428456371 0.616E-03 0.5273682744 0.0134587978 17863.5002
15 -154.2434139110 0.604E-03 0.5310626223 0.0135526168 18682.2236
18 -154.2437711116 0.551E-03 0.5329167521 0.0136191363 19365.1313
19 -154.2436849611 0.484E-03 0.5325579542 0.0136039675 19844.8354
20 -154.2436110807 0.465E-03 0.5318281709 0.0135988485 20810.1420
22 -154.2436399929 0.427E-03 0.5316545989 0.0136125804 20956.0205
23 -154.2436610020 0.408E-03 0.5316926716 0.0136170672 21857.2291
24 -154.2435769550 0.400E-03 0.5310472061 0.0136061289 21993.6863
25 -154.2438223200 0.450E-03 0.5328499296 0.0136434634 22457.3227
26 -154.2436629837 0.462E-03 0.5321200406 0.0136134038 22556.8764
27 -154.2435519449 0.458E-03 0.5316500004 0.0135920454 24084.0383
28 -154.2435904037 0.439E-03 0.5320129428 0.0135968140 25436.3438
29 -154.2435395423 0.427E-03 0.5316555951 0.0135890226 25471.4032
30 -154.2435473217 0.412E-03 0.5314998586 0.0135947344 26009.9522
32 -154.2435734869 0.423E-03 0.5315971616 0.0136009553 26519.0901
33 -154.2436688268 0.421E-03 0.5317787860 0.0136261850 26893.6798
34 -154.2435066874 0.440E-03 0.5307985729 0.0135974426 28801.8062
38 -154.2433793702 0.427E-03 0.5300620733 0.0135726645 28855.9841
39 -154.2432531092 0.429E-03 0.5292275624 0.0135525955 30341.4381
42 -154.2434720048 0.437E-03 0.5303432716 0.0135936218 30857.0367
43 -154.2434911036 0.427E-03 0.5305294224 0.0135950691 31082.5782
44 -154.2433973482 0.418E-03 0.5299810490 0.0135793272 31983.0715
47 -154.2433776633 0.403E-03 0.5298075317 0.0135771262 32382.8055
48 -154.2433769667 0.394E-03 0.5298146293 0.0135765062 32401.3872
49 -154.2434243857 0.389E-03 0.5300900423 0.0135840070 33054.3387
50 -154.2433304649 0.387E-03 0.5295076388 0.0135688612 33174.6111
51 -154.2433846467 0.383E-03 0.5298172496 0.0135783634 33215.7654
52 -154.2435371470 0.399E-03 0.5307345739 0.0136052902 33809.0807
54 -154.2435029807 0.387E-03 0.5307771595 0.0135933211 33941.0807
55 -154.2435034726 0.380E-03 0.5308913875 0.0135907275 34138.4531
56 -154.2435282836 0.374E-03 0.5310472559 0.0135939897 35237.1823
58 -154.2435771813 0.368E-03 0.5312538961 0.0136048991 35283.1466
61 -154.2435518538 0.366E-03 0.5310827950 0.0136000223 35391.2008
62 -154.2435073376 0.363E-03 0.5307263467 0.0135946401 35636.9651
63 -154.2434824382 0.358E-03 0.5306404392 0.0135897199 36022.4810
64 -154.2434525527 0.353E-03 0.5304224336 0.0135850749 36262.0652
65 -154.2434069649 0.351E-03 0.5301458370 0.0135776597 36409.1586
67 -154.2434727160 0.335E-03 0.5305239431 0.0135880271 36559.2811
68 -154.2435446744 0.338E-03 0.5309783278 0.0135997008 36677.9507
69 -154.2435501950 0.333E-03 0.5309617310 0.0136018146 38186.9035
71 -154.2435318813 0.326E-03 0.5308456149 0.0135985556 38344.7043
74 -154.2435522184 0.316E-03 0.5308705563 0.0136045293 38478.3474
75 -154.2435308666 0.312E-03 0.5308206815 0.0135995783 38792.2670
76 -154.2434871466 0.311E-03 0.5305825899 0.0135918450 38986.5199
78 -154.2434839566 0.307E-03 0.5306238872 0.0135905988 39660.2549
80 -154.2435472146 0.302E-03 0.5308968289 0.0136038122 39662.3140
81 -154.2435279564 0.299E-03 0.5306453021 0.0136035723 39932.6527
82 -154.2435614515 0.297E-03 0.5308873285 0.0136085037 40455.7933
85 -154.2435164813 0.293E-03 0.5306086403 0.0136010087 40517.1307
86 -154.2435707651 0.294E-03 0.5309510552 0.0136093933 41084.6186
87 -154.2435223760 0.295E-03 0.5307170210 0.0135997948 41225.2061
89 -154.2435499641 0.296E-03 0.5308779800 0.0136045217 41529.6610
90 -154.2435599190 0.293E-03 0.5309594586 0.0136056892 41695.2592
91 -154.2435628813 0.290E-03 0.5310334952 0.0136046223 42167.2896
92 -154.2435891368 0.288E-03 0.5312051244 0.0136086155 42318.9075
93 -154.2436162721 0.286E-03 0.5313324032 0.0136139273 42419.2644
94 -154.2436887729 0.292E-03 0.5317433060 0.0136266462 42456.8814
95 -154.2437112567 0.290E-03 0.5318542979 0.0136312671 42521.6199
96 -154.2436401246 0.288E-03 0.5313652346 0.0136203064 42977.3487
97 -154.2437262294 0.297E-03 0.5318715496 0.0136356786 43174.6916
98 -154.2436709908 0.300E-03 0.5315367445 0.0136263131 43430.9090
100 -154.2436085382 0.294E-03 0.5312992449 0.0136126603 43732.1262
103 -154.2436424502 0.287E-03 0.5314337574 0.0136200908 43965.8975
104 -154.2436210740 0.280E-03 0.5312167198 0.0136189478 44400.2212
105 -154.2436233795 0.277E-03 0.5311907587 0.0136203839 45353.4329
113 -154.2436272245 0.261E-03 0.5313475444 0.0136166840 46410.8650
120 -154.2436109512 0.250E-03 0.5311899440 0.0136142735 46794.5076
122 -154.2436250693 0.246E-03 0.5313212937 0.0136158420 47166.2344
123 -154.2436177679 0.242E-03 0.5312325758 0.0136155399 48074.7775
126 -154.2435819060 0.238E-03 0.5310388034 0.0136086491 48490.5424
127 -154.2435619822 0.237E-03 0.5309070172 0.0136051019 48676.2845
128 -154.2435709717 0.235E-03 0.5309952983 0.0136059929 49611.1339
136 -154.2435291896 0.225E-03 0.5306795938 0.0136003830 49629.5163
137 -154.2435210788 0.223E-03 0.5305904355 0.0135999027 49998.7967
138 -154.2435410521 0.229E-03 0.5306097724 0.0136061791 50130.0996
139 -154.2435645710 0.228E-03 0.5307053278 0.0136112734 50223.7154
140 -154.2435266677 0.230E-03 0.5304715079 0.0136048694 50313.3474
141 -154.2435509908 0.230E-03 0.5306120356 0.0136087951 50649.1181
142 -154.2435440515 0.228E-03 0.5306209485 0.0136064406 50775.8896
143 -154.2435386698 0.227E-03 0.5305645500 0.0136062924 51229.7024
145 -154.2435592873 0.224E-03 0.5307531154 0.0136078475 51424.2690
146 -154.2435718318 0.223E-03 0.5307718496 0.0136115659 52493.7145
151 -154.2435960446 0.221E-03 0.5309720736 0.0136151342 52673.6600
152 -154.2435769504 0.220E-03 0.5308895865 0.0136110595 52893.0798
153 -154.2435557573 0.220E-03 0.5307498147 0.0136075443 53215.8473
154 -154.2435422756 0.219E-03 0.5306833117 0.0136049599 53609.5900
156 -154.2435570512 0.216E-03 0.5308211939 0.0136061903 53986.9461
159 -154.2435626806 0.212E-03 0.5307397432 0.0136105551 54382.2975
163 -154.2435629968 0.210E-03 0.5307441431 0.0136109205 55645.7165
169 -154.2435466236 0.204E-03 0.5307095729 0.0136070703 55828.5466
170 -154.2435886569 0.207E-03 0.5309760069 0.0136140129 56012.2214
171 -154.2435911224 0.206E-03 0.5309660132 0.0136150733 56184.3138
172 -154.2435951521 0.205E-03 0.5309967251 0.0136156491 56304.4539
173 -154.2435977704 0.202E-03 0.5310057575 0.0136164501 56534.8422
174 -154.2435947425 0.201E-03 0.5310045433 0.0136157951 56748.7998
175 -154.2435815530 0.200E-03 0.5309409229 0.0136131720 56973.9491
177 -154.2435815562 0.199E-03 0.5309196513 0.0136137059 57248.4190
179 -154.2436168488 0.199E-03 0.5311085281 0.0136201840 57367.6798
180 -154.2436181807 0.198E-03 0.5311022806 0.0136206894 57379.0646
181 -154.2436295311 0.197E-03 0.5311423362 0.0136234177 57675.1468
182 -154.2436357003 0.196E-03 0.5311723939 0.0136245786 57852.2386
184 -154.2436379041 0.196E-03 0.5312111106 0.0136247300 57903.2021
185 -154.2436259208 0.195E-03 0.5311279724 0.0136228582 58446.3686
188 -154.2436262692 0.192E-03 0.5312075046 0.0136211860 59113.2566
193 -154.2436539895 0.188E-03 0.5313925996 0.0136258623 59487.1087
195 -154.2437026000 0.192E-03 0.5316926712 0.0136343985 59536.5237
197 -154.2436957583 0.192E-03 0.5316771177 0.0136327643 59928.7336
199 -154.2436871414 0.192E-03 0.5317126576 0.0136293616 60091.7390
202 -154.2437344009 0.199E-03 0.5319498156 0.0136386137 60248.7424
203 -154.2437597704 0.200E-03 0.5320822022 0.0136435735 61061.0833
212 -154.2437469141 0.194E-03 0.5320626124 0.0136402389 61245.9702
213 -154.2437533424 0.193E-03 0.5321000890 0.0136413100 61294.8444
214 -154.2437225534 0.194E-03 0.5318980826 0.0136363426 61356.5052
215 -154.2437211691 0.193E-03 0.5318861133 0.0136363271 61677.8889
216 -154.2437177486 0.193E-03 0.5318489315 0.0136362725 62139.9233
218 -154.2437360635 0.192E-03 0.5319310795 0.0136399503 62164.3879
220 -154.2437504366 0.190E-03 0.5320164958 0.0136422219 62275.8258
221 -154.2437462888 0.189E-03 0.5319824608 0.0136415770 62413.5272
222 -154.2437447335 0.189E-03 0.5319611513 0.0136416922 62663.6802
224 -154.2437465863 0.188E-03 0.5319833562 0.0136417766 63184.0695
229 -154.2437257585 0.186E-03 0.5317898851 0.0136400707 63409.9420
230 -154.2437309550 0.185E-03 0.5318039200 0.0136413835 63562.5130
231 -154.2437296688 0.184E-03 0.5318399212 0.0136403872 64236.4772
236 -154.2437475206 0.185E-03 0.5318966400 0.0136446250 65533.5874
247 -154.2437595544 0.184E-03 0.5319048267 0.0136481597 65779.4461
253 -154.2437547385 0.179E-03 0.5318596751 0.0136474906 66069.9867
256 -154.2437396606 0.178E-03 0.5317833103 0.0136449784 66240.4446
257 -154.2437556047 0.178E-03 0.5318473469 0.0136486883 66438.6216
258 -154.2437670440 0.178E-03 0.5319297557 0.0136504093 66599.1866
259 -154.2437771260 0.178E-03 0.5319861939 0.0136523429 67422.6916
265 -154.2437621068 0.175E-03 0.5319078444 0.0136497905 67433.5693
266 -154.2437569585 0.173E-03 0.5318961799 0.0136483530 67485.1883
267 -154.2437609070 0.172E-03 0.5319220165 0.0136488615 67486.5936
268 -154.2437668792 0.172E-03 0.5319606433 0.0136498064 67684.1296
269 -154.2437602872 0.171E-03 0.5319254507 0.0136486373 67966.0485
270 -154.2437774178 0.172E-03 0.5320453173 0.0136511153 67994.4376
272 -154.2437600547 0.171E-03 0.5319263999 0.0136485120 68246.4436
273 -154.2437553778 0.170E-03 0.5319052006 0.0136475528 68345.3062
275 -154.2437693388 0.169E-03 0.5319637444 0.0136507915 68506.2896
276 -154.2437543738 0.169E-03 0.5318633252 0.0136485239 68516.9987
277 -154.2437380098 0.170E-03 0.5317882714 0.0136453297 68876.4676
279 -154.2437331662 0.167E-03 0.5317946226 0.0136437235 68952.3311
280 -154.2437246367 0.166E-03 0.5317454486 0.0136422323 69009.9369
281 -154.2437487006 0.168E-03 0.5318728110 0.0136467312 69793.4648
290 -154.2437693117 0.163E-03 0.5319629896 0.0136515348 70087.2810
291 -154.2437716821 0.162E-03 0.5319815191 0.0136517942 70110.6350
292 -154.2437724612 0.162E-03 0.5319853782 0.0136518068 70281.6744
293 -154.2437729136 0.161E-03 0.5319713211 0.0136522461 70330.8520
294 -154.2437671459 0.161E-03 0.5319220736 0.0136515733 70373.9298
========== ================= =========== =============== =============== =================
n_d = 13099732
Using pt2-matching weight in selection
# PT2 weight 0.7629816 1.310648
# Total weight 0.7629816 1.398112
.. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271699.580787 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 9198673
.. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271699.600487 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 9198673
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7797946 1.282389
# Total weight 0.7797946 1.367968
* Correlation ratio 0.8867340759188889
Summary at N_det = 9262910
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.31432375 -154.16149282
# Excit. (au) 0.00000000 0.15283093
# Excit. (eV) 0.00000000 4.15874315
# PT2 -0.07989699 0.00015294 -0.08228385 0.00016062
# rPT2 -0.07886372 0.00015096 -0.08117555 0.00015845
#
# E+PT2 -154.39422074 0.00015294 -154.24377667 0.00016062
# E+rPT2 -154.39318747 0.00015096 -154.24266837 0.00015845
# Excit. (au) 0.00000000 0.00021629 0.15044407 0.00022179
# Excit. (eV) 0.00000000 0.00588557 4.09379326 0.00603510
# ============ ============================= =============================
N_det = 9262910
N_states = 2
N_sop = 679231
* State 1
< S^2 > = -6.324285996602456E-012
E = -154.314323749302
Variance = 0.520831515141700
PT norm = 0.114463638662842
PT2 = -7.989698582113113E-002
rPT2 = -7.886371931883780E-002
E+PT2 = -154.394220735123 +/- 1.529405834704241E-004
E+rPT2 = -154.393187468621 +/- 1.509626817997031E-004
* State 2
< S^2 > = 2.147634033609718E-010
E = -154.161492815977
Variance = 0.531980220539726
PT norm = 0.116846374341055
PT2 = -8.228384912571440E-002
rPT2 = -8.117555319382939E-002
E+PT2 = -154.243776665103 +/- 1.606178994714248E-004
E+rPT2 = -154.242668369171 +/- 1.584545081563184E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.152830933324708 4.15874314575993
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150444070020125 4.09379326165033
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.150519099449724 4.09583491721893
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.187724495655
Vee = 148.805450351011
Vecp = 0.000000000000000E+000
T = 154.229378758726
State 2
---------
Vnn = 98.8385716366158
Ven = -555.514412472336
Vee = 148.257034715802
Vecp = 0.000000000000000E+000
T = 154.257313303941
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0876 -154.40051685
-0.0978 -154.40022965
-0.1120 -154.39849240
-0.1341 -154.39551733
-0.1654 -154.39400960
-0.2026 -154.39411142
-0.2507 -154.39542912
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0915 -154.25283571 0.14768114 4.01861003
-0.1030 -154.25251274 0.14771691 4.01958338
-0.1166 -154.25076584 0.14772656 4.01984613
-0.1341 -154.24983180 0.14568553 3.96430686
-0.1616 -154.24800867 0.14600093 3.97288933
-0.2054 -154.24668725 0.14742417 4.01161758
-0.2679 -154.24691869 0.14851043 4.04117615
=========== =================== =================== ===================
* Number of unique beta determinants 1643622
* Number of unique alpha determinants 1643622
.. >>>>> [ RES MEM : 71.304237 GB ] [ VIRT MEM : 81.048855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283233.605080 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 22152680
* Number of threads for diagonalization 72
* Memory(Gb) 36.87972166761756
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.3092691023 0.001483 0.427E-02 -154.1587910924 0.002188 0.359E-02
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 83.825161 GB ] [ VIRT MEM : 106.441719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294690.281854 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 71.116413 GB ] [ VIRT MEM : 80.857227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294691.615896 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.3092691022736
* S^2 of state 1 0.1482634877864326E-02
* Energy of state 2 -154.1587910923836
* S^2 of state 2 0.2188369835556211E-02
* Saved determinants 22152680
Wall time: 82:00:37
Reference in New Issue View Git Blame Copy Permalink