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Ec/benzene/cc-pvtz/benzene.nofci.out

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update T2
2020-11-10 20:33:15 +01:00
Date: 07/11/2020 22:36:03
===============
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 : benzene
Task server running : tcp://172.28.0.231:41279
* mo_num 264
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028404 s ] [ CPU TIME: 2.339089 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030728 s ] [ CPU TIME: 2.481353 s ] <<<<< ..
* N_int 5
MO map initialized: 611817690
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024017 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064146 s ] [ CPU TIME: 4.526971 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024017 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074952 s ] [ CPU TIME: 5.218206 s ] <<<<< ..
AO map initialized : 1019283825
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.031700 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098966 s ] [ CPU TIME: 6.708156 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.031757 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102855 s ] [ CPU TIME: 6.961563 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.031796 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110049 s ] [ CPU TIME: 7.360884 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.031902 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116613 s ] [ CPU TIME: 7.721768 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.032146 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121475 s ] [ CPU TIME: 8.047969 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.032146 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122903 s ] [ CPU TIME: 8.149719 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.033619 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.354074 s ] [ CPU TIME: 22.060931 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.033791 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.357982 s ] [ CPU TIME: 22.317070 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.033821 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.372127 s ] [ CPU TIME: 23.251369 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.033833 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.381564 s ] [ CPU TIME: 23.887050 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 5633.37448883057 MB
Number of AO integrals : 478282218
cpu time : 7623.86801700000 s
wall time : 115.108704090118 s ( x 66.2318985976185 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 4.921879 GB ] [ VIRT MEM : 11.009548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.392009 s ] [ CPU TIME: 7634.166160 s ] <<<<< ..
Buffers : 507.8125 MB / core
18.00000 % in 60.2381939888000 s 6660.08173751831 MB
35.33333 % in 107.928771018982 s 7100.52151489258 MB
61.33333 % in 175.969835042953 s 7120.79184341431 MB
94.66666 % in 198.480329990387 s 7163.73554992676 MB
Molecular integrals provided:
Size of MO map 7126.17956924438 MB
Number of MO integrals: 371044435
cpu time : 14709.2228090000 s
wall time : 226.083871126175 s ( x 65.0609118453697 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 13.984421 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.345084 s ] [ CPU TIME: 22343.156601 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 13.984421 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.394087 s ] [ CPU TIME: 22346.411553 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 13.985210 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.434384 s ] [ CPU TIME: 22349.180837 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 13.985210 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.435276 s ] [ CPU TIME: 22349.242258 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 13.992702 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.482581 s ] [ CPU TIME: 22352.496077 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.765021 s ] [ CPU TIME: 22371.992214 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.765856 s ] [ CPU TIME: 22372.050271 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.136772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.767179 s ] [ CPU TIME: 22372.142740 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.774679 s ] [ CPU TIME: 22372.627194 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.775484 s ] [ CPU TIME: 22372.683215 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.788134 s ] [ CPU TIME: 22373.554738 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.788925 s ] [ CPU TIME: 22373.609824 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 16.193577 GB ] [ VIRT MEM : 22.348755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.098235 s ] [ CPU TIME: 22453.465672 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 16.193577 GB ] [ VIRT MEM : 22.348755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.132685 s ] [ CPU TIME: 22453.466597 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 16.195580 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.181272 s ] [ CPU TIME: 22456.710737 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 16.195580 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.182653 s ] [ CPU TIME: 22456.806451 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 16.196308 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.244866 s ] [ CPU TIME: 22461.116498 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 16.196308 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.296043 s ] [ CPU TIME: 22464.742333 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.410939 s ] [ CPU TIME: 22472.959761 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.411764 s ] [ CPU TIME: 22473.019206 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.423620 s ] [ CPU TIME: 22473.859071 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.439904 s ] [ CPU TIME: 22475.012631 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.440266 s ] [ CPU TIME: 22475.039148 s ] <<<<< ..
* Nuclear repulsion energy 203.8798189745396
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.441620 s ] [ CPU TIME: 22475.135057 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.453614 s ] [ CPU TIME: 22475.993241 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.454419 s ] [ CPU TIME: 22476.050908 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.521930 s ] [ CPU TIME: 22480.833135 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.207973 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.533417 s ] [ CPU TIME: 22481.638746 s ] <<<<< ..
* Energy of state 1 -230.7779007366279
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.441639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.799717 s ] [ CPU TIME: 22503.999724 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.441639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.800667 s ] [ CPU TIME: 22504.066941 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.802864 s ] [ CPU TIME: 22504.222206 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.803337 s ] [ CPU TIME: 22504.256366 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.803725 s ] [ CPU TIME: 22504.283835 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7779007366279
* Estimated memory/thread (Gb) 0.2831220626831055E-06
* Number of virtual MOs 0
* Number of active MOs 258
Active MOs:
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 16.209637 GB ] [ VIRT MEM : 22.464615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.863522 s ] [ CPU TIME: 22507.759882 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 16.211617 GB ] [ VIRT MEM : 22.468525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.304354 s ] [ CPU TIME: 22538.761342 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.211773 GB ] [ VIRT MEM : 22.468525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.311112 s ] [ CPU TIME: 22539.223317 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.211876 GB ] [ VIRT MEM : 22.468529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.385772 s ] [ CPU TIME: 22544.433546 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2294254098642960E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.77790074
# PT2 -1.24356518 0.00000000
# rPT2 -0.78733021 0.00000000
#
# E+PT2 -232.02146591 0.00000000
# E+rPT2 -231.56523095 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.777900736628
Variance = 3.71969246645255
PT norm = 0.761229874602469
PT2 = -1.24356517516079
rPT2 = -0.787330211559788
E+PT2 = -232.021465911789 +/- 0.000000000000000E+000
E+rPT2 = -231.565230948188 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 16.211876 GB ] [ VIRT MEM : 22.468529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.387902 s ] [ CPU TIME: 22544.583483 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 = 203.879818974540
Ven = -945.423466782512
Vee = 279.976559036414
Vecp = 0.000000000000000E+000
T = 230.789188034931
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.498096 s ] [ CPU TIME: 22552.329867 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.501629 s ] [ CPU TIME: 22552.569154 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.505091 s ] [ CPU TIME: 22552.805722 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.281425 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.565728 s ] [ CPU TIME: 22557.027675 s ] <<<<< ..
* Energy of state 1 -230.8079623429937
* S^2 of state 1 0.3098643144110715E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.281593 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.672755 s ] [ CPU TIME: 22564.528387 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 16.281593 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.673156 s ] [ CPU TIME: 22564.557016 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8079623429937
.. >>>>> [ RES MEM : 16.289646 GB ] [ VIRT MEM : 22.558098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.682800 s ] [ CPU TIME: 22565.239573 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 16.289646 GB ] [ VIRT MEM : 22.558098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.683198 s ] [ CPU TIME: 22565.267790 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3754365574568510E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.9043952067 0.856E-01 3.6615703533 0.4177942316 10.4287
4 -231.9723717512 0.00 3.6692422323 0.4765279757 10.4289
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.299774 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.143835 s ] [ CPU TIME: 22631.317055 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 16.299774 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.144250 s ] [ CPU TIME: 22631.346609 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3459463120613058E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.80796234
# PT2 -1.16440941 0.00000000
# rPT2 -0.78861317 0.00000000
#
# E+PT2 -231.97237175 0.00000000
# E+rPT2 -231.59657551 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 3.098643144110715E-002
E = -230.807962342994
Variance = 3.66924223232661
PT norm = 0.690310057657825
PT2 = -1.16440940817934
rPT2 = -0.788613170451116
E+PT2 = -231.972371751173 +/- 0.000000000000000E+000
E+rPT2 = -231.596575513445 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.490220802149
Vee = 279.961770303136
Vecp = 0.000000000000000E+000
T = 230.840669181480
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7873 -212.32960044
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.299927 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.220262 s ] [ CPU TIME: 22636.555770 s ] <<<<< ..
* Energy of state 1 -230.8240459107238
* S^2 of state 1 0.4092688982700390E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.336657 s ] [ CPU TIME: 22644.584225 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.337065 s ] [ CPU TIME: 22644.612793 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8240459107238
.. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.341472 s ] [ CPU TIME: 22644.920150 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.341865 s ] [ CPU TIME: 22644.947341 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3766262792050838E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.8775157838 0.942E-01 3.6588559311 0.3821940879 10.7546
9 -231.9471847389 0.00 3.6314964327 0.4394329487 10.7548
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.300354 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.124169 s ] [ CPU TIME: 22761.778317 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 16.300354 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.124556 s ] [ CPU TIME: 22761.805981 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5377462587336202E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.82404591
# PT2 -1.12313883 0.00000000
# rPT2 -0.78026478 0.00000000
#
# E+PT2 -231.94718474 0.00000000
# E+rPT2 -231.60431069 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.092688982700390E-002
E = -230.824045910724
Variance = 3.63149643273042
PT norm = 0.662897389300619
PT2 = -1.12313882812701
rPT2 = -0.780264776562822
E+PT2 = -231.947184738851 +/- 0.000000000000000E+000
E+rPT2 = -231.604310687287 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.541534161458
Vee = 279.955145438641
Vecp = 0.000000000000000E+000
T = 230.882523837553
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7886 -232.32726216
-0.7873 -233.53487226
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.300392 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.198342 s ] [ CPU TIME: 22766.914119 s ] <<<<< ..
* Energy of state 1 -230.8391683732447
* S^2 of state 1 0.3837395010705493E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 13
* Number of unique alpha determinants 13
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.289900 s ] [ CPU TIME: 22773.373330 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.290300 s ] [ CPU TIME: 22773.403286 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8391683732447
.. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.294538 s ] [ CPU TIME: 22773.706924 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.294936 s ] [ CPU TIME: 22773.735465 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3790057227015495E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.8406046832 0.115 3.7115475798 0.3389504978 11.1408
19 -231.9291475297 0.00 3.6001611139 0.4064724062 11.1410
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.300579 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.460690 s ] [ CPU TIME: 22999.770262 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 16.300579 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.461066 s ] [ CPU TIME: 22999.795896 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7126395634785904E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.83916837
# PT2 -1.08997916 0.00000000
# rPT2 -0.77497372 0.00000000
#
# E+PT2 -231.92914753 0.00000000
# E+rPT2 -231.61414210 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 3.837395010705493E-002
E = -230.839168373245
Variance = 3.60016111386092
PT norm = 0.637551885099356
PT2 = -1.08997915641183
rPT2 = -0.774973722635325
E+PT2 = -231.929147529657 +/- 0.000000000000000E+000
E+rPT2 = -231.614142095880 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.561743979093
Vee = 279.941183217045
Vecp = 0.000000000000000E+000
T = 230.901573414263
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7803 -233.05413561
-0.7886 -232.58584513
-0.7873 -233.51440082
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.302448 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.550070 s ] [ CPU TIME: 23005.780222 s ] <<<<< ..
* Energy of state 1 -230.8566028833937
* S^2 of state 1 0.1047004836176754E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.648185 s ] [ CPU TIME: 23012.408205 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.648570 s ] [ CPU TIME: 23012.435095 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8566028833937
.. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.653079 s ] [ CPU TIME: 23012.744776 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.653462 s ] [ CPU TIME: 23012.771413 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) 0.3837646096944809E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.8183080206 0.121 3.6438381687 0.3152566669 13.5743
39 -231.9133239583 0.00 3.5632980671 0.3814905247 13.7947
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.302525 GB ] [ VIRT MEM : 22.564980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.480587 s ] [ CPU TIME: 23514.132655 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 16.302525 GB ] [ VIRT MEM : 22.564980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.480988 s ] [ CPU TIME: 23514.155682 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9135031634255572E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.85660288
# PT2 -1.05672107 0.00000000
# rPT2 -0.76491373 0.00000000
#
# E+PT2 -231.91332396 0.00000000
# E+rPT2 -231.62151662 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.047004836176754E-002
E = -230.856602883394
Variance = 3.56329806713636
PT norm = 0.617649192236619
PT2 = -1.05672107490458
rPT2 = -0.764913733416004
E+PT2 = -231.913323958298 +/- 0.000000000000000E+000
E+rPT2 = -231.621516616810 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.579695645950
Vee = 279.924310778566
Vecp = 0.000000000000000E+000
T = 230.918963009451
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7750 -232.18224011
-0.7803 -232.44072157
-0.7886 -232.45427047
-0.7873 -232.99775541
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.303173 GB ] [ VIRT MEM : 22.565399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.582281 s ] [ CPU TIME: 23519.963041 s ] <<<<< ..
* Energy of state 1 -230.8751734244601
* S^2 of state 1 0.1231363847938676E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 31
* Number of unique alpha determinants 31
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.718032 s ] [ CPU TIME: 23527.917284 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.718422 s ] [ CPU TIME: 23527.940942 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8751734244601
.. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.723261 s ] [ CPU TIME: 23528.230000 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.723649 s ] [ CPU TIME: 23528.253273 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3932823836803436E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7654030864 0.161 3.4650149609 0.2858409027 19.8162
71 -231.8882799517 0.778E-02 3.5354862214 0.3533298751 26.8061
77 -231.8977943330 0.00 3.5123972407 0.3611035169 27.2100
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.310749 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.964317 s ] [ CPU TIME: 24861.830330 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 16.310749 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.964697 s ] [ CPU TIME: 24861.855369 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1127442607054464
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.87517342
# PT2 -1.02262091 0.00000000
# rPT2 -0.75131751 0.00000000
#
# E+PT2 -231.89779433 0.00000000
# E+rPT2 -231.62649094 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.231363847938676E-002
E = -230.875173424460
Variance = 3.51239724072988
PT norm = 0.600918893772955
PT2 = -1.02262090855679
rPT2 = -0.751317512492288
E+PT2 = -231.897794333017 +/- 0.000000000000000E+000
E+rPT2 = -231.626490936952 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.580424434891
Vee = 279.894486850117
Vecp = 0.000000000000000E+000
T = 230.930945185775
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7649 -231.90136834
-0.7750 -232.01261564
-0.7803 -232.16558224
-0.7886 -232.24482751
-0.7873 -232.57445033
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.310780 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.078574 s ] [ CPU TIME: 24869.366237 s ] <<<<< ..
* Energy of state 1 -230.8992440696125
* S^2 of state 1 0.2161078183992439E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 63
* Number of unique alpha determinants 63
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.226063 s ] [ CPU TIME: 24879.472997 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.226449 s ] [ CPU TIME: 24879.500324 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8992440696125
.. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.231808 s ] [ CPU TIME: 24879.874278 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.232196 s ] [ CPU TIME: 24879.901565 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4123179316520691E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7446701364 0.159 3.3298283649 0.2642596091 25.5638
68 -231.8604798748 0.104E-01 3.4290493779 0.3245718828 32.6528
70 -231.8611099601 0.101E-01 3.4283515326 0.3250326251 34.1105
110 -231.8692687504 0.651E-02 3.4236052085 0.3305426322 35.4822
137 -231.8714245031 0.525E-02 3.4235736366 0.3318457134 36.5840
139 -231.8715843356 0.517E-02 3.4233009914 0.3319730825 39.9115
140 -231.8716625393 0.514E-02 3.4231675900 0.3320354024 44.0102
154 -231.8804808781 0.00 3.4562154799 0.3346666609 44.9897
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.311680 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.247707 s ] [ CPU TIME: 27553.978023 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 16.311680 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.248061 s ] [ CPU TIME: 27553.999830 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1398577746627596
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.89924407
# PT2 -0.98123681 0.00000000
# rPT2 -0.73519242 0.00000000
#
# E+PT2 -231.88048088 0.00000000
# E+rPT2 -231.63443649 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.161078183992439E-002
E = -230.899244069612
Variance = 3.45621547993298
PT norm = 0.578503812340259
PT2 = -0.981236808463742
rPT2 = -0.735192417114692
E+PT2 = -231.880480878076 +/- 0.000000000000000E+000
E+rPT2 = -231.634436486727 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.576072367140
Vee = 279.853956734651
Vecp = 0.000000000000000E+000
T = 230.943052588337
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7513 -231.99669840
-0.7649 -231.95505034
-0.7750 -231.99558262
-0.7803 -232.08227241
-0.7886 -232.14365164
-0.7873 -232.35600586
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.323555 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.470224 s ] [ CPU TIME: 27568.651614 s ] <<<<< ..
* Energy of state 1 -230.9332312971582
* S^2 of state 1 0.3688548281812232E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 112
* Number of unique alpha determinants 112
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.545075 s ] [ CPU TIME: 27573.422896 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.545458 s ] [ CPU TIME: 27573.449840 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9332312971582
.. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.550084 s ] [ CPU TIME: 27573.767568 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.550463 s ] [ CPU TIME: 27573.793938 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4503890275955200E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7438334142 0.127 3.3871051249 0.2395781827 32.9816
71 -231.8360166870 0.107E-01 3.3312692122 0.2924059333 34.3403
75 -231.8369687969 0.101E-01 3.3291125940 0.2931454661 36.2636
114 -231.8427503592 0.667E-02 3.3160168135 0.2976361814 37.7487
136 -231.8437723624 0.564E-02 3.3166508981 0.2981519017 39.3927
137 -231.8438460586 0.560E-02 3.3164624435 0.2982111737 40.9916
139 -231.8439902700 0.552E-02 3.3160936691 0.2983271593 50.0206
141 -231.8441303902 0.544E-02 3.3157353564 0.2984398545 52.3716
162 -231.8452908235 0.493E-02 3.3182255611 0.2988613132 53.9815
190 -231.8495029536 0.479E-02 3.3255108190 0.3008259437 55.5944
194 -231.8486177323 0.478E-02 3.3272741356 0.3001601211 56.6678
208 -231.8494080891 0.448E-02 3.3403154389 0.2995295997 57.6867
209 -231.8494294320 0.446E-02 3.3400786790 0.2995618608 58.8828
211 -231.8494715108 0.442E-02 3.3396118918 0.2996254657 67.6210
226 -231.8481715476 0.442E-02 3.3358459286 0.2991862346 69.9246
244 -231.8502025591 0.440E-02 3.3378568131 0.3002898283 71.4658
260 -231.8514886419 0.419E-02 3.3464778194 0.3003174792 72.7370
273 -231.8522492442 0.426E-02 3.3517856613 0.3004680943 73.7663
280 -231.8525303073 0.416E-02 3.3545054642 0.3003893541 75.2395
282 -231.8525397998 0.413E-02 3.3540538837 0.3004310763 79.8602
291 -231.8532221172 0.406E-02 3.3569132243 0.3005718059 81.1468
308 -231.8523109810 0.416E-02 3.3587106854 0.2999192627 82.4177
312 -231.8574281014 0.00 3.3687691623 0.3020350852 82.8559
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.323875 GB ] [ VIRT MEM : 22.573128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.431829 s ] [ CPU TIME: 33070.213794 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 16.323875 GB ] [ VIRT MEM : 22.573128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.432226 s ] [ CPU TIME: 33070.240248 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1778311553479912
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.93323130
# PT2 -0.92419680 0.00000000
# rPT2 -0.70980945 0.00000000
#
# E+PT2 -231.85742810 0.00000000
# E+rPT2 -231.64304074 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.688548281812232E-002
E = -230.933231297158
Variance = 3.36876916231187
PT norm = 0.549577187691566
PT2 = -0.924196804233232
rPT2 = -0.709809447315536
E+PT2 = -231.857428101391 +/- 0.000000000000000E+000
E+rPT2 = -231.643040744474 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.584216877463
Vee = 279.800803776377
Vecp = 0.000000000000000E+000
T = 230.970362829388
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7352 -231.88365024
-0.7513 -231.92264480
-0.7649 -231.92511941
-0.7750 -231.95165021
-0.7803 -232.00436612
-0.7886 -232.04952700
-0.7873 -232.18305270
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.690145 s ] [ CPU TIME: 33088.124881 s ] <<<<< ..
* Energy of state 1 -230.9795271453211
* S^2 of state 1 0.4491772986199787E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 199
* Number of unique alpha determinants 199
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.790112 s ] [ CPU TIME: 33094.424872 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.790501 s ] [ CPU TIME: 33094.453069 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9795271453211
.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.795577 s ] [ CPU TIME: 33094.811816 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.795982 s ] [ CPU TIME: 33094.840398 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5265312194824219E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.6704718006 0.173 3.0125301667 0.1973749379 47.6418
138 -231.8164962809 0.566E-02 3.1812622669 0.2607708333 53.6644
142 -231.8166092425 0.550E-02 3.1796743683 0.2609469753 55.3319
153 -231.8164030386 0.512E-02 3.1798164079 0.2607716883 57.6116
199 -231.8234908995 0.550E-02 3.2045058883 0.2629092337 58.7276
200 -231.8234759771 0.547E-02 3.2041078181 0.2629298069 61.1647
207 -231.8228762734 0.531E-02 3.2029561147 0.2626232735 65.3376
208 -231.8231622249 0.529E-02 3.2103739467 0.2622537567 69.9756
210 -231.8231369315 0.524E-02 3.2095598316 0.2622991864 73.1638
234 -231.8225447161 0.513E-02 3.2063641238 0.2621585616 75.7496
262 -231.8232519441 0.465E-02 3.2103005763 0.2621919233 77.9834
273 -231.8239368962 0.482E-02 3.2139374899 0.2623487806 80.9056
277 -231.8243663284 0.477E-02 3.2169505170 0.2623352135 84.1879
278 -231.8243524439 0.476E-02 3.2166193707 0.2623520792 87.5838
285 -231.8242579801 0.464E-02 3.2143664145 0.2624668250 90.2506
303 -231.8248873174 0.474E-02 3.2263427243 0.2619336638 91.3236
327 -231.8262493939 0.454E-02 3.2253909131 0.2628172732 93.4889
331 -231.8273415377 0.463E-02 3.2301331850 0.2630556186 94.7561
342 -231.8268826460 0.449E-02 3.2288337017 0.2628817806 96.0506
346 -231.8275808454 0.450E-02 3.2306662949 0.2631530881 99.1156
348 -231.8275401878 0.448E-02 3.2300583959 0.2631753340 102.1466
349 -231.8275200337 0.446E-02 3.2297570592 0.2631863613 105.0476
358 -231.8270521241 0.436E-02 3.2298135357 0.2629354091 106.3587
366 -231.8261351642 0.434E-02 3.2280034504 0.2625733302 107.9376
387 -231.8257443323 0.417E-02 3.2279367962 0.2623793082 109.2176
396 -231.8262030035 0.411E-02 3.2305164631 0.2624370207 110.8997
407 -231.8268575156 0.408E-02 3.2322235434 0.2626609799 112.1868
414 -231.8271801556 0.413E-02 3.2377819100 0.2624557488 114.5376
416 -231.8271480703 0.411E-02 3.2372391694 0.2624777110 116.0257
418 -231.8271162921 0.409E-02 3.2367016225 0.2624994629 120.7386
423 -231.8270381612 0.404E-02 3.2353799941 0.2625529430 122.7398
432 -231.8277240744 0.404E-02 3.2375417040 0.2627637659 124.7317
446 -231.8274975112 0.392E-02 3.2340056105 0.2628974913 126.0922
460 -231.8268436650 0.382E-02 3.2307811686 0.2627505447 127.2340
471 -231.8271090584 0.376E-02 3.2309136317 0.2628782434 128.3046
476 -231.8276522620 0.376E-02 3.2322263498 0.2630878993 129.3547
481 -231.8281841724 0.377E-02 3.2335117764 0.2632931965 130.3616
486 -231.8284648770 0.375E-02 3.2353178534 0.2633018778 133.7147
492 -231.8283678226 0.370E-02 3.2339711951 0.2633472680 137.8886
498 -231.8288182776 0.370E-02 3.2346540414 0.2635572703 139.0929
501 -231.8287685060 0.367E-02 3.2339967829 0.2635780284 140.5326
515 -231.8291828225 0.363E-02 3.2346359438 0.2637507184 141.6254
523 -231.8292436674 0.362E-02 3.2356273449 0.2637133772 142.8266
528 -231.8291004875 0.359E-02 3.2363669630 0.2635725106 143.9906
544 -231.8282322509 0.353E-02 3.2346532107 0.2632146660 146.3076
553 -231.8291167492 0.354E-02 3.2368538529 0.2635594309 147.4946
556 -231.8290702906 0.352E-02 3.2362497414 0.2635781239 149.1137
557 -231.8290549156 0.352E-02 3.2360498171 0.2635843102 151.0345
563 -231.8294460417 0.351E-02 3.2366316745 0.2637675409 154.1084
568 -231.8293673478 0.348E-02 3.2356480494 0.2637962058 155.4915
573 -231.8292758767 0.345E-02 3.2369543760 0.2636548651 157.2082
589 -231.8297902666 0.341E-02 3.2395362224 0.2637318977 158.3291
592 -231.8297432200 0.340E-02 3.2389552544 0.2637485800 159.3301
618 -231.8311565753 0.337E-02 3.2410708211 0.2644177075 160.4399
622 -231.8310880855 0.335E-02 3.2403236896 0.2644344674 161.5048
625 -231.8319939032 0.00 3.2432835916 0.2648096216 161.5049
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.337391 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 741.328086 s ] [ CPU TIME: 44391.714152 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 16.337391 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 741.328473 s ] [ CPU TIME: 44391.738819 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2286809004507566
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.97952715
# PT2 -0.85246676 0.00000000
# rPT2 -0.67398820 0.00000000
#
# E+PT2 -231.83199390 0.00000000
# E+rPT2 -231.65351534 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 4.491772986199787E-002
E = -230.979527145321
Variance = 3.24328359157980
PT norm = 0.514596561980685
PT2 = -0.852466757918423
rPT2 = -0.673988198191016
E+PT2 = -231.831993903240 +/- 0.000000000000000E+000
E+rPT2 = -231.653515343512 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.586009000101
Vee = 279.724996124636
Vecp = 0.000000000000000E+000
T = 231.001666755605
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7098 -231.85059826
-0.7352 -231.86294561
-0.7513 -231.88491909
-0.7649 -231.89335337
-0.7750 -231.91187758
-0.7803 -231.94493135
-0.7886 -231.97628257
=========== ===================
* Number of unique alpha determinants 325
* Number of unique beta determinants 325
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.062866 s ] [ CPU TIME: 44411.069763 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.063869 s ] [ CPU TIME: 44411.140199 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.065082 s ] [ CPU TIME: 44411.224611 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.065899 s ] [ CPU TIME: 44411.281379 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.066265 s ] [ CPU TIME: 44411.307188 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.3306858241558075E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.9795993766 0.044793 0.260E-01
2 -231.0361857466 0.052902 0.240E-02
3 -231.0371330595 0.050569 0.110E-03
4 -231.0372422329 0.051087 0.312E-05
5 -231.0372473165 0.050980 0.129E-06
6 -231.0372475344 0.050974 0.312E-08
7 -231.0372475397 0.050980 0.622E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.339390 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.335931 s ] [ CPU TIME: 44430.130946 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.339390 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.336325 s ] [ CPU TIME: 44430.158946 s ] <<<<< ..
* Energy of state 1 -231.0372475397114
* S^2 of state 1 0.5097983166976528E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.482796 s ] [ CPU TIME: 44438.954582 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.483193 s ] [ CPU TIME: 44438.983059 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 73
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0372475397114
.. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.493496 s ] [ CPU TIME: 44439.710725 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 742.493886 s ] [ CPU TIME: 44439.738400 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 73
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6788370609283448E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.8068701775 0.274E-03 3.0891386360 0.2245134349 79.3286
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.338276 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.241920 s ] [ CPU TIME: 50837.311091 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 16.338276 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.242310 s ] [ CPU TIME: 50837.335595 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 73
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2906634913641359
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.03724754
# PT2 -0.76962264 0.00027405
# rPT2 -0.62851302 0.00022380
#
# E+PT2 -231.80687018 0.00027405
# E+rPT2 -231.66576056 0.00022380
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 5.097983166976528E-002
E = -231.037247539711
Variance = 3.08913863601175
PT norm = 0.473828486768442
PT2 = -0.769622637823597
rPT2 = -0.628513020686659
E+PT2 = -231.806870177535 +/- 2.740481155868799E-004
E+rPT2 = -231.665760560398 +/- 2.238016405391600E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.602160234677
Vee = 279.646764162554
Vecp = 0.000000000000000E+000
T = 231.038329557873
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6740 -231.83500186
-0.7098 -231.84126345
-0.7352 -231.84957965
-0.7513 -231.86321160
-0.7649 -231.87082695
-0.7750 -231.88371696
-0.7803 -231.90517562
=========== ===================
* Number of unique alpha determinants 561
* Number of unique beta determinants 561
.. >>>>> [ RES MEM : 16.338615 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.339854 s ] [ CPU TIME: 50843.637612 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.6081379950046539E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.0373989041 0.051067 0.292E-01
2 -231.1032989923 0.055006 0.230E-02
3 -231.1043594767 0.052955 0.104E-03
4 -231.1044776902 0.053715 0.277E-05
5 -231.1044826141 0.053666 0.978E-07
6 -231.1044827840 0.053672 0.196E-08
7 -231.1044827879 0.053675 0.351E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.339031 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.400117 s ] [ CPU TIME: 50847.824827 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.339031 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.400517 s ] [ CPU TIME: 50847.853800 s ] <<<<< ..
* Energy of state 1 -231.1044827878589
* S^2 of state 1 0.5367515607973868E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.598204 s ] [ CPU TIME: 50858.735563 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.598597 s ] [ CPU TIME: 50858.763878 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 93
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.1044827878589
.. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.605439 s ] [ CPU TIME: 50859.247353 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 835.605849 s ] [ CPU TIME: 50859.276085 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 93
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9834117889404297E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7848144923 0.787E-03 2.9109792370 0.1835202622 138.0829
5 -231.7845935922 0.418E-03 2.9107611143 0.1834442292 149.0735
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.385368 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 990.582151 s ] [ CPU TIME: 61313.669715 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 16.385368 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 990.582494 s ] [ CPU TIME: 61313.691039 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 93
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3610801321086519
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.10448279
# PT2 -0.68011080 0.00041845
# rPT2 -0.57468767 0.00035359
#
# E+PT2 -231.78459359 0.00041845
# E+rPT2 -231.67917046 0.00035359
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.367515607973868E-002
E = -231.104482787859
Variance = 2.91076111429892
PT norm = 0.428303898154449
PT2 = -0.680110804309548
rPT2 = -0.574687668031530
E+PT2 = -231.784593592168 +/- 4.184545046951455E-004
E+rPT2 = -231.679170455890 +/- 3.535903884436585E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.608244565537
Vee = 279.548181683835
Vecp = 0.000000000000000E+000
T = 231.075761119304
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6285 -231.82234651
-0.6740 -231.82763629
-0.7098 -231.83289300
-0.7352 -231.83909955
-0.7513 -231.84834451
-0.7649 -231.85446920
-0.7750 -231.86367064
=========== ===================
* Number of unique alpha determinants 985
* Number of unique beta determinants 985
.. >>>>> [ RES MEM : 16.386196 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 990.687579 s ] [ CPU TIME: 61320.321900 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1141137629747391E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.1046015224 0.053678 0.289E-01
2 -231.1781638662 0.049153 0.228E-02
3 -231.1793620546 0.046933 0.876E-04
4 -231.1794855971 0.047414 0.182E-05
5 -231.1794894047 0.047371 0.572E-07
6 -231.1794895237 0.047365 0.161E-08
7 -231.1794895273 0.047367 0.389E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.392860 GB ] [ VIRT MEM : 22.625740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 990.786944 s ] [ CPU TIME: 61327.225185 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.392860 GB ] [ VIRT MEM : 22.625740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 990.787358 s ] [ CPU TIME: 61327.254609 s ] <<<<< ..
* Energy of state 1 -231.1794895273124
* S^2 of state 1 0.4736684193654410E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.392319 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 991.048272 s ] [ CPU TIME: 61339.225464 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 16.392319 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 991.048674 s ] [ CPU TIME: 61339.253935 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.1794895273124
.. >>>>> [ RES MEM : 16.393600 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 991.055984 s ] [ CPU TIME: 61339.763698 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 16.393600 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 991.056381 s ] [ CPU TIME: 61339.791687 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1592551410198212
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7691759133 0.697E-03 2.7081394145 0.1461995587 262.2606
9 -231.7695272751 0.539E-03 2.7110561971 0.1462295062 274.6891
10 -231.7693837481 0.519E-03 2.7106270295 0.1461876799 282.9932
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.541019 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1278.924891 s ] [ CPU TIME: 81986.667239 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 16.541019 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1278.925292 s ] [ CPU TIME: 81986.696475 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4371907947403064
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.17948953
# PT2 -0.58989422 0.00051935
# rPT2 -0.51465762 0.00045311
#
# E+PT2 -231.76938375 0.00051935
# E+rPT2 -231.69414714 0.00045311
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.736684193654410E-002
E = -231.179489527312
Variance = 2.71062702945026
PT norm = 0.382344975050203
PT2 = -0.589894220777833
rPT2 = -0.514657617682256
E+PT2 = -231.769383748090 +/- 5.193505900047283E-004
E+rPT2 = -231.694147144995 +/- 4.531113002620414E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.591836821852
Vee = 279.426213263388
Vecp = 0.000000000000000E+000
T = 231.106315056612
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5747 -231.82254729
-0.6285 -231.82246079
-0.6740 -231.82512900
-0.7098 -231.82864567
-0.7352 -231.83302216
-0.7513 -231.83941933
-0.7649 -231.84408391
=========== ===================
* Number of unique alpha determinants 1822
* Number of unique beta determinants 1821
.. >>>>> [ RES MEM : 16.542313 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.094064 s ] [ CPU TIME: 82020.550117 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.2202117070555687E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.1794942440 0.047370 0.269E-01
2 -231.2566853337 0.041321 0.168E-02
3 -231.2577452900 0.039443 0.805E-04
4 -231.2578658314 0.039576 0.134E-05
5 -231.2578689995 0.039511 0.452E-07
6 -231.2578690984 0.039505 0.164E-08
7 -231.2578691021 0.039506 0.463E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.554195 GB ] [ VIRT MEM : 22.770760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.289058 s ] [ CPU TIME: 82034.477317 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.551777 GB ] [ VIRT MEM : 22.766171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.289785 s ] [ CPU TIME: 82034.530417 s ] <<<<< ..
* Energy of state 1 -231.2578691021299
* S^2 of state 1 0.3950608043513491E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.547882 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1282.235730 s ] [ CPU TIME: 82068.586720 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 16.547882 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1282.236153 s ] [ CPU TIME: 82068.617363 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.2578691021299
.. >>>>> [ RES MEM : 16.548798 GB ] [ VIRT MEM : 22.760818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1282.247747 s ] [ CPU TIME: 82069.449464 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 16.548798 GB ] [ VIRT MEM : 22.760818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1282.248164 s ] [ CPU TIME: 82069.479628 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10678
* Number of fragmented tasks 438
* Number of threads for PT2 72
* Memory (Gb) 0.2811194241046905
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7604340714 0.155E-02 2.4861640271 0.1140419221 268.4177
8 -231.7610320519 0.578E-03 2.4890357311 0.1141677273 292.1847
9 -231.7609844733 0.510E-03 2.4888734659 0.1141571402 318.5408
10 -231.7610659091 0.477E-03 2.4889576695 0.1141870876 325.1538
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.752689 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1617.145455 s ] [ CPU TIME: 106096.388224 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 16.752689 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1617.145882 s ] [ CPU TIME: 106096.418353 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5142716239576592
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.25786910
# PT2 -0.50319681 0.00047673
# rPT2 -0.45162685 0.00042787
#
# E+PT2 -231.76106591 0.00047673
# E+rPT2 -231.70949595 0.00042787
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.950608043513491E-002
E = -231.257869102130
Variance = 2.48895766947522
PT norm = 0.337915799573364
PT2 = -0.503196806977355
rPT2 = -0.451626852058274
E+PT2 = -231.761065909107 +/- 4.767310625553000E-004
E+rPT2 = -231.709495954188 +/- 4.278734405203325E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.652930583769
Vee = 279.353672676305
Vecp = 0.000000000000000E+000
T = 231.161569830795
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5147 -231.81947295
-0.5747 -231.82083773
-0.6285 -231.82134666
-0.6740 -231.82316292
-0.7098 -231.82568041
-0.7352 -231.82887150
-0.7513 -231.83347035
=========== ===================
* Number of unique alpha determinants 3193
* Number of unique beta determinants 3193
.. >>>>> [ RES MEM : 16.755211 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1617.335505 s ] [ CPU TIME: 106109.818747 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.4185802489519119E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.2578750834 0.039505 0.240E-01
2 -231.3360145402 0.031573 0.150E-02
3 -231.3371160212 0.030230 0.870E-04
4 -231.3372563274 0.030274 0.220E-05
5 -231.3372611038 0.030240 0.129E-06
6 -231.3372613490 0.030233 0.617E-08
7 -231.3372613618 0.030234 0.204E-09
8 -231.3372613622 0.030235 0.589E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.776466 GB ] [ VIRT MEM : 22.961033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1618.052101 s ] [ CPU TIME: 106161.282235 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.768322 GB ] [ VIRT MEM : 22.947163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1618.053752 s ] [ CPU TIME: 106161.401286 s ] <<<<< ..
* Energy of state 1 -231.3372613622193
* S^2 of state 1 0.3023475705401706E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.762016 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1618.706677 s ] [ CPU TIME: 106189.001596 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 16.762016 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1618.707133 s ] [ CPU TIME: 106189.034367 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.3372613622193
.. >>>>> [ RES MEM : 16.765247 GB ] [ VIRT MEM : 22.940945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1618.720907 s ] [ CPU TIME: 106190.023195 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 16.765247 GB ] [ VIRT MEM : 22.940945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1618.721343 s ] [ CPU TIME: 106190.054958 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21634
* Number of fragmented tasks 577
* Number of threads for PT2 72
* Memory (Gb) 0.5248112142086029
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7611450187 0.232E-02 2.2643856853 0.0877926159 359.3235
8 -231.7578891425 0.144E-02 2.2463990794 0.0871814101 366.0381
9 -231.7576468475 0.129E-02 2.2469936781 0.0870624702 400.1208
10 -231.7574381167 0.118E-02 2.2469404193 0.0869850969 410.9150
12 -231.7573987047 0.966E-03 2.2463423884 0.0869941174 454.9500
13 -231.7573697909 0.888E-03 2.2458904266 0.0869998870 489.8711
14 -231.7575068611 0.832E-03 2.2457943006 0.0870566400 499.3420
15 -231.7571825630 0.830E-03 2.2441039698 0.0869849980 535.8218
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.994499 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2162.690221 s ] [ CPU TIME: 145219.814586 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 16.994499 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2162.690661 s ] [ CPU TIME: 145219.846438 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5907851382035316
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.33726136
# PT2 -0.41976959 0.00079082
# rPT2 -0.38619995 0.00072758
#
# E+PT2 -231.75703095 0.00079082
# E+rPT2 -231.72346132 0.00072758
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.023475705401706E-002
E = -231.337261362219
Variance = 2.24414789132102
PT norm = 0.294826968430216
PT2 = -0.419769590898373
rPT2 = -0.386199954884568
E+PT2 = -231.757030953118 +/- 7.908216114018435E-004
E+rPT2 = -231.723461317104 +/- 7.275783602892640E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.687193190371
Vee = 279.266253069043
Vecp = 0.000000000000000E+000
T = 231.203859784569
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4516 -231.80589565
-0.5147 -231.81187214
-0.5747 -231.81511882
-0.6285 -231.81686675
-0.6740 -231.81887304
-0.7098 -231.82115122
-0.7352 -231.82379727
=========== ===================
* Number of unique alpha determinants 5624
* Number of unique beta determinants 5624
.. >>>>> [ RES MEM : 17.000134 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2163.085257 s ] [ CPU TIME: 145248.058426 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.8011249080300331E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3372700823 0.030236 0.192E-01
2 -231.4089446526 0.020832 0.940E-03
3 -231.4098847375 0.020045 0.969E-04
4 -231.4100247020 0.020107 0.210E-05
5 -231.4100300984 0.020093 0.130E-06
6 -231.4100303750 0.020092 0.745E-08
7 -231.4100303931 0.020093 0.332E-09
8 -231.4100303941 0.020094 0.158E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.035343 GB ] [ VIRT MEM : 23.153706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2165.553486 s ] [ CPU TIME: 145425.330614 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.019024 GB ] [ VIRT MEM : 23.125866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2165.556267 s ] [ CPU TIME: 145425.530717 s ] <<<<< ..
* Energy of state 1 -231.4100303940546
* S^2 of state 1 0.2009356941136329E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.004562 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2166.674097 s ] [ CPU TIME: 145472.873690 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 17.004562 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2166.674585 s ] [ CPU TIME: 145472.909115 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.4100303940546
.. >>>>> [ RES MEM : 17.016048 GB ] [ VIRT MEM : 23.119537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2166.699100 s ] [ CPU TIME: 145474.669029 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 17.016048 GB ] [ VIRT MEM : 23.119537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2166.699580 s ] [ CPU TIME: 145474.703981 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53178
* Number of fragmented tasks 10082
* Number of threads for PT2 72
* Memory (Gb) 1.012194794416428
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7581802638 0.449E-03 2.0036923585 0.0662865727 427.5864
8 -231.7566519164 0.837E-03 1.9914275684 0.0660962382 482.2442
9 -231.7562033308 0.868E-03 1.9881012182 0.0660329818 487.6976
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.758049 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2654.601220 s ] [ CPU TIME: 180483.908062 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 17.758049 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2654.601705 s ] [ CPU TIME: 180483.942998 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6599890125881949
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41003039
# PT2 -0.34617294 0.00086830
# rPT2 -0.32473004 0.00081451
#
# E+PT2 -231.75620333 0.00086830
# E+rPT2 -231.73476044 0.00081451
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.009356941136329E-002
E = -231.410030394055
Variance = 1.98810121821619
PT norm = 0.256968834238289
PT2 = -0.346172936757957
rPT2 = -0.324730043702076
E+PT2 = -231.756203330813 +/- 8.682993832268651E-004
E+rPT2 = -231.734760437757 +/- 8.145145582506736E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.703356527518
Vee = 279.173963346040
Vecp = 0.000000000000000E+000
T = 231.239543812884
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3862 -231.79445084
-0.4516 -231.79978515
-0.5147 -231.80514126
-0.5747 -231.80887242
-0.6285 -231.81127822
-0.6740 -231.81351861
-0.7098 -231.81575602
=========== ===================
* Number of unique alpha determinants 10454
* Number of unique beta determinants 10454
.. >>>>> [ RES MEM : 17.776836 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2656.239153 s ] [ CPU TIME: 180584.489868 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1564753912389278
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4100315766 0.020091 0.140E-01
2 -231.4703376612 0.012751 0.617E-03
3 -231.4711555488 0.012372 0.914E-04
4 -231.4712750377 0.012450 0.216E-05
5 -231.4712807109 0.012448 0.153E-06
6 -231.4712810542 0.012446 0.961E-08
7 -231.4712810811 0.012447 0.636E-09
8 -231.4712810832 0.012447 0.496E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.839176 GB ] [ VIRT MEM : 23.876137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2665.377385 s ] [ CPU TIME: 181228.363055 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.806232 GB ] [ VIRT MEM : 23.820465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2665.382077 s ] [ CPU TIME: 181228.700554 s ] <<<<< ..
* Energy of state 1 -231.4712810832227
* S^2 of state 1 0.1244672244304841E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.768501 GB ] [ VIRT MEM : 23.778328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2668.376894 s ] [ CPU TIME: 181295.470130 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 17.768501 GB ] [ VIRT MEM : 23.778328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2668.377470 s ] [ CPU TIME: 181295.512511 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.4712810832227
.. >>>>> [ RES MEM : 17.792660 GB ] [ VIRT MEM : 23.801273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2668.422258 s ] [ CPU TIME: 181298.728182 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 17.792660 GB ] [ VIRT MEM : 23.801273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2668.422813 s ] [ CPU TIME: 181298.769092 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 115044
* Number of fragmented tasks 14120
* Number of threads for PT2 72
* Memory (Gb) 1.986961954832077
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7557545255 0.948E-03 1.7324516534 0.0509319736 503.3773
6 -231.7571939994 0.979E-03 1.7424906037 0.0511267650 504.6769
7 -231.7575795355 0.913E-03 1.7450518211 0.0511821320 616.6820
8 -231.7573375973 0.820E-03 1.7454251592 0.0510686680 633.1049
9 -231.7573728687 0.721E-03 1.7467369068 0.0510458020 718.7050
11 -231.7574217315 0.584E-03 1.7489849752 0.0510069469 724.4096
12 -231.7576914724 0.610E-03 1.7511422761 0.0510430883 856.1080
14 -231.7571123384 0.655E-03 1.7461134117 0.0509853859 887.1699
15 -231.7572589005 0.627E-03 1.7463567121 0.0510364386 998.2271
18 -231.7569683124 0.557E-03 1.7439804073 0.0509965027 1041.9480
19 -231.7569440473 0.527E-03 1.7436369033 0.0509937160 1055.7216
20 -231.7569418880 0.500E-03 1.7432434893 0.0509999017 1106.9977
21 -231.7569183211 0.476E-03 1.7436053060 0.0509836140 1125.5014
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.483257 GB ] [ VIRT MEM : 24.250854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3794.383075 s ] [ CPU TIME: 262088.519511 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 18.483257 GB ] [ VIRT MEM : 24.250854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3794.383676 s ] [ CPU TIME: 262088.561978 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7178820528787047
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.47128108
# PT2 -0.28563724 0.00047578
# rPT2 -0.27178087 0.00045270
#
# E+PT2 -231.75691832 0.00047578
# E+rPT2 -231.74306195 0.00045270
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.244672244304841E-002
E = -231.471281083223
Variance = 1.74360530596230
PT norm = 0.225795513784382
PT2 = -0.285637237848586
rPT2 = -0.271780867019601
E+PT2 = -231.756918321071 +/- 4.757794447636406E-004
E+rPT2 = -231.743061950242 +/- 4.526992033038489E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.722167567287
Vee = 279.091576175608
Vecp = 0.000000000000000E+000
T = 231.279491333917
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3247 -231.78567248
-0.3862 -231.78998496
-0.4516 -231.79472068
-0.5147 -231.79951052
-0.5747 -231.80323033
-0.6285 -231.80587275
-0.6740 -231.80820699
=========== ===================
* Number of unique beta determinants 19589
* Number of unique alpha determinants 19603
.. >>>>> [ RES MEM : 18.421940 GB ] [ VIRT MEM : 24.180805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3799.134825 s ] [ CPU TIME: 262423.763684 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.3068692535161972
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4712819386 0.012446 0.928E-02
2 -231.5170206855 0.007742 0.380E-03
3 -231.5177381679 0.007562 0.780E-04
4 -231.5178275639 0.007619 0.309E-05
5 -231.5178350905 0.007633 0.339E-06
6 -231.5178357439 0.007633 0.172E-07
7 -231.5178357950 0.007634 0.992E-09
8 -231.5178357983 0.007634 0.726E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.558693 GB ] [ VIRT MEM : 24.384781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3835.788794 s ] [ CPU TIME: 265001.864304 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.492889 GB ] [ VIRT MEM : 24.273933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3835.798095 s ] [ CPU TIME: 265002.533339 s ] <<<<< ..
* Energy of state 1 -231.5178357982579
* S^2 of state 1 0.7634164895793445E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.422581 GB ] [ VIRT MEM : 24.200199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3839.092885 s ] [ CPU TIME: 265081.297876 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 18.422581 GB ] [ VIRT MEM : 24.200199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3839.093695 s ] [ CPU TIME: 265081.357547 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.5178357982579
.. >>>>> [ RES MEM : 18.440704 GB ] [ VIRT MEM : 24.218430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3839.201728 s ] [ CPU TIME: 265089.115289 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 18.440704 GB ] [ VIRT MEM : 24.218430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3839.202556 s ] [ CPU TIME: 265089.175068 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 229603
* Number of fragmented tasks 18021
* Number of threads for PT2 72
* Memory (Gb) 3.936496275663376
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7576681676 0.154E-02 1.5363490587 0.0407493433 558.3923
4 -231.7575049536 0.105E-02 1.5270249100 0.0409683760 608.4656
5 -231.7569015663 0.107E-02 1.5201050720 0.0409748739 715.2056
6 -231.7574090143 0.114E-02 1.5226909188 0.0410918834 751.5337
7 -231.7577782000 0.103E-02 1.5263602548 0.0411110447 1154.9326
11 -231.7585725276 0.754E-03 1.5363023552 0.0411160488 1161.6236
12 -231.7584613893 0.696E-03 1.5347478586 0.0411191615 1165.0497
13 -231.7580095648 0.788E-03 1.5320829834 0.0410324765 1341.5126
14 -231.7579529373 0.731E-03 1.5313145459 0.0410397756 1352.0006
15 -231.7580995691 0.696E-03 1.5321053054 0.0410752339 1356.6037
17 -231.7581672157 0.585E-03 1.5327495712 0.0410917348 1414.6056
18 -231.7582272415 0.555E-03 1.5330957275 0.0410988058 1545.6337
19 -231.7581995045 0.525E-03 1.5328260304 0.0410939753 1573.8106
20 -231.7581107894 0.506E-03 1.5316933220 0.0410963189 1836.5536
25 -231.7578589847 0.448E-03 1.5297778454 0.0410457135 1877.6168
27 -231.7578757119 0.440E-03 1.5295294691 0.0410491970 2038.1722
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.219597 GB ] [ VIRT MEM : 25.555630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5878.279096 s ] [ CPU TIME: 411380.634135 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 20.219597 GB ] [ VIRT MEM : 25.555630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5878.279876 s ] [ CPU TIME: 411380.689409 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7619767468542015
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.51783580
# PT2 -0.24003991 0.00043951
# rPT2 -0.23057500 0.00042218
#
# E+PT2 -231.75787571 0.00043951
# E+rPT2 -231.74841079 0.00042218
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 7.634164895793445E-003
E = -231.517835798258
Variance = 1.52952946907500
PT norm = 0.202606014238221
PT2 = -0.240039913638484
rPT2 = -0.230574995234559
E+PT2 = -231.757875711896 +/- 4.395144661749683E-004
E+rPT2 = -231.748410793492 +/- 4.221841459934838E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.757634734464
Vee = 279.037265023263
Vecp = 0.000000000000000E+000
T = 231.322714938404
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2718 -231.77834122
-0.3247 -231.78219872
-0.3862 -231.78624602
-0.4516 -231.79056966
-0.5147 -231.79491792
-0.5747 -231.79847943
-0.6285 -231.80115220
=========== ===================
* Number of unique beta determinants 39018
* Number of unique alpha determinants 39272
.. >>>>> [ RES MEM : 20.241360 GB ] [ VIRT MEM : 25.578651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5896.501310 s ] [ CPU TIME: 412679.518438 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.6139135099947453
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5178361661 0.007634 0.589E-02
2 -231.5496581737 0.004890 0.291E-03
3 -231.5503317121 0.004831 0.533E-04
4 -231.5504097763 0.004903 0.636E-05
5 -231.5504232610 0.004947 0.129E-05
6 -231.5504253854 0.004947 0.849E-07
7 -231.5504256348 0.004947 0.669E-08
8 -231.5504256546 0.004947 0.501E-09
9 -231.5504256561 0.004947 0.408E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.589783 GB ] [ VIRT MEM : 25.963345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6057.014373 s ] [ CPU TIME: 424080.298423 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.297024 GB ] [ VIRT MEM : 25.595657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6057.051004 s ] [ CPU TIME: 424082.929666 s ] <<<<< ..
* Energy of state 1 -231.5504256561073
* S^2 of state 1 0.4946600309866040E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.275028 GB ] [ VIRT MEM : 25.569275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6064.910365 s ] [ CPU TIME: 424212.168283 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 20.275028 GB ] [ VIRT MEM : 25.569275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6064.911549 s ] [ CPU TIME: 424212.253671 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.5504256561073
.. >>>>> [ RES MEM : 20.370121 GB ] [ VIRT MEM : 25.666954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6065.118893 s ] [ CPU TIME: 424227.143903 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 20.370121 GB ] [ VIRT MEM : 25.666954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6065.120046 s ] [ CPU TIME: 424227.227876 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 438928
* Number of fragmented tasks 21183
* Number of threads for PT2 72
* Memory (Gb) 7.835564917325973
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7584430797 0.188E-02 1.3627361082 0.0346739560 1524.5327
6 -231.7584039787 0.113E-02 1.3554561512 0.0348273641 1553.6487
9 -231.7585524023 0.873E-03 1.3552002041 0.0348624955 1823.1298
12 -231.7583851164 0.752E-03 1.3537354730 0.0348449925 1848.6396
13 -231.7581431483 0.733E-03 1.3522523827 0.0348022404 1991.0319
14 -231.7581611821 0.678E-03 1.3521075798 0.0348195266 2177.2177
15 -231.7583762104 0.667E-03 1.3523403844 0.0348951198 2281.1087
18 -231.7583880707 0.575E-03 1.3531087870 0.0348735628 2397.0185
19 -231.7583921634 0.544E-03 1.3532749615 0.0348700046 2483.9447
20 -231.7583684654 0.516E-03 1.3533432152 0.0348548404 2644.7814
22 -231.7583280546 0.488E-03 1.3540668076 0.0348183165 2657.0798
23 -231.7583956449 0.480E-03 1.3542714294 0.0348315239 2692.9989
24 -231.7585232986 0.477E-03 1.3549286883 0.0348556192 2899.9757
25 -231.7584807140 0.460E-03 1.3545148301 0.0348549578 3057.3517
27 -231.7586122993 0.439E-03 1.3558183541 0.0348701577 3302.8688
29 -231.7583472594 0.454E-03 1.3538379015 0.0348297284 3493.9629
32 -231.7583893939 0.425E-03 1.3542922768 0.0348334251 3590.9168
33 -231.7584856759 0.423E-03 1.3551162218 0.0348449844 3679.2378
34 -231.7583279624 0.440E-03 1.3540043058 0.0348229998 3791.5938
35 -231.7583695890 0.429E-03 1.3543788106 0.0348350600 3792.9107
36 -231.7581821649 0.387E-03 1.3534443617 0.0347960268 3823.2058
37 -231.7581287322 0.380E-03 1.3526967308 0.0347998168 3910.3469
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.989025 GB ] [ VIRT MEM : 29.069038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10031.395291 s ] [ CPU TIME: 708819.794775 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 24.989025 GB ] [ VIRT MEM : 29.069038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10031.396454 s ] [ CPU TIME: 708819.877620 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7933678050684881
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.55042566
# PT2 -0.20772042 0.00037041
# rPT2 -0.20073430 0.00035795
#
# E+PT2 -231.75814607 0.00037041
# E+rPT2 -231.75115995 0.00035795
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.946600309866040E-003
E = -231.550425656107
Variance = 1.35285304122012
PT norm = 0.186555167757483
PT2 = -0.207720416675959
rPT2 = -0.200734295007776
E+PT2 = -231.758146072783 +/- 3.704073018149997E-004
E+rPT2 = -231.751159951115 +/- 3.579496410868306E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.777464821526
Vee = 278.990575513122
Vecp = 0.000000000000000E+000
T = 231.356644677757
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2306 -231.76965316
-0.2718 -231.77448482
-0.3247 -231.77869852
-0.3862 -231.78276658
-0.4516 -231.78690536
-0.5147 -231.79098084
-0.5747 -231.79439837
=========== ===================
* Number of unique beta determinants 78786
* Number of unique alpha determinants 79309
.. >>>>> [ RES MEM : 24.874508 GB ] [ VIRT MEM : 28.956352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10099.417162 s ] [ CPU TIME: 713633.051047 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.231191895902157
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5504257625 0.004947 0.367E-02
2 -231.5707417326 0.003992 0.225E-03
3 -231.5713182131 0.004034 0.291E-04
4 -231.5714048061 0.004187 0.603E-05
5 -231.5714207857 0.004240 0.619E-06
6 -231.5714226417 0.004239 0.600E-07
7 -231.5714228314 0.004233 0.701E-08
8 -231.5714228517 0.004228 0.747E-09
9 -231.5714228540 0.004228 0.764E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.412045 GB ] [ VIRT MEM : 29.642086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10704.179877 s ] [ CPU TIME: 756312.887923 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.826111 GB ] [ VIRT MEM : 28.908188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10704.254684 s ] [ CPU TIME: 756318.261697 s ] <<<<< ..
* Energy of state 1 -231.5714228540188
* S^2 of state 1 0.4227505890074226E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.712124 GB ] [ VIRT MEM : 28.788048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10716.354109 s ] [ CPU TIME: 756514.798459 s ] <<<<< ..
* Number of generators 655359
.. >>>>> [ RES MEM : 24.712124 GB ] [ VIRT MEM : 28.788048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10716.356035 s ] [ CPU TIME: 756514.935214 s ] <<<<< ..
* Number of selectors 655359
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.5714228540188
.. >>>>> [ RES MEM : 24.924679 GB ] [ VIRT MEM : 29.004368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10716.820500 s ] [ CPU TIME: 756548.158623 s ] <<<<< ..
* Number of generators 655359
.. >>>>> [ RES MEM : 24.924679 GB ] [ VIRT MEM : 29.004368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10716.822416 s ] [ CPU TIME: 756548.296599 s ] <<<<< ..
* Number of selectors 655359
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 877470
* Number of fragmented tasks 23577
* Number of threads for PT2 72
* Memory (Gb) 15.63373894963413
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7608967773 0.302E-02 1.2558262586 0.0312357057 2034.9314
5 -231.7595946028 0.189E-02 1.2438826979 0.0311116086 2243.6165
6 -231.7601198300 0.166E-02 1.2464427574 0.0312090974 2460.9174
7 -231.7601670243 0.139E-02 1.2491240556 0.0311380027 2465.8233
8 -231.7603305380 0.125E-02 1.2504221111 0.0311644323 2692.7664
10 -231.7605235530 0.984E-03 1.2502930538 0.0312129790 2728.9887
11 -231.7603545904 0.903E-03 1.2493176088 0.0311779288 3138.5675
12 -231.7605904543 0.857E-03 1.2518535779 0.0312096379 3421.7884
14 -231.7606638056 0.731E-03 1.2514167799 0.0312330372 3599.4065
16 -231.7609999308 0.698E-03 1.2535093652 0.0312948133 3754.4865
18 -231.7607891834 0.622E-03 1.2509429248 0.0312983505 3902.2064
19 -231.7607022846 0.595E-03 1.2501725661 0.0312893266 4197.9004
20 -231.7606887329 0.564E-03 1.2499200088 0.0312891587 4227.9855
21 -231.7606330071 0.539E-03 1.2492909716 0.0312863185 4377.2115
22 -231.7607719120 0.533E-03 1.2498271971 0.0313136856 4408.1514
23 -231.7608104516 0.508E-03 1.2499486349 0.0313168610 4583.2234
24 -231.7607248004 0.494E-03 1.2496039460 0.0312960660 4600.2945
25 -231.7607030230 0.474E-03 1.2499743718 0.0312835701 4732.1257
26 -231.7607307304 0.456E-03 1.2498826993 0.0312958429 4796.2867
27 -231.7607582676 0.439E-03 1.2495721088 0.0313119665 5565.4435
29 -231.7606736676 0.420E-03 1.2487598910 0.0313037885 5659.7495
30 -231.7606865857 0.406E-03 1.2492225773 0.0312960838 5801.6114
32 -231.7608724498 0.385E-03 1.2499955423 0.0313384998 5910.1164
33 -231.7607975277 0.381E-03 1.2491523616 0.0313374961 5954.3712
34 -231.7607348001 0.375E-03 1.2485519006 0.0313276234 6137.3355
35 -231.7608300892 0.376E-03 1.2496477849 0.0313353504 6215.4686
36 -231.7606156384 0.389E-03 1.2482128888 0.0313036792 6422.9496
37 -231.7606257373 0.379E-03 1.2480183027 0.0313090694 6532.4680
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.878658 GB ] [ VIRT MEM : 28.043098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17252.757904 s ] [ CPU TIME: 1225478.500626 s ] <<<<< ..
* Number of generators 655359
.. >>>>> [ RES MEM : 23.878658 GB ] [ VIRT MEM : 28.043098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17252.759736 s ] [ CPU TIME: 1225478.631595 s ] <<<<< ..
* Number of selectors 655359
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8118714836238262
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.57142285
# PT2 -0.18920288 0.00037864
# rPT2 -0.18345895 0.00036715
#
# E+PT2 -231.76062574 0.00037864
# E+rPT2 -231.75488181 0.00036715
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.227505890074226E-003
E = -231.571422854019
Variance = 1.24801830270783
PT norm = 0.176943689925208
PT2 = -0.189202883269380
rPT2 = -0.183458954141320
E+PT2 = -231.760625737288 +/- 3.786449250238415E-004
E+rPT2 = -231.754881808160 +/- 3.671498062579193E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.786299746308
Vee = 278.958341118877
Vecp = 0.000000000000000E+000
T = 231.376716798873
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2007 -231.79440682
-0.2306 -231.77860953
-0.2718 -231.77765756
-0.3247 -231.77961694
-0.3862 -231.78254069
-0.4516 -231.78593289
-0.5147 -231.78944893
=========== ===================
* Number of unique beta determinants 158232
* Number of unique alpha determinants 158539
.. >>>>> [ RES MEM : 24.137714 GB ] [ VIRT MEM : 28.511261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17461.739435 s ] [ CPU TIME: 1239869.493957 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.461897090077400
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5714228999 0.004228 0.253E-02
2 -231.5844261053 0.004589 0.303E-03
3 -231.5849679921 0.004751 0.607E-04
4 -231.5851232325 0.004958 0.235E-04
5 -231.5851743113 0.005029 0.188E-05
6 -231.5851805312 0.005036 0.258E-06
7 -231.5851813894 0.005032 0.411E-07
8 -231.5851815035 0.005017 0.667E-08
9 -231.5851815208 0.005011 0.113E-08
10 -231.5851815242 0.005010 0.191E-09
11 -231.5851815248 0.005010 0.266E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.582821 GB ] [ VIRT MEM : 30.128593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19739.241125 s ] [ CPU TIME: 1396394.696021 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.293777 GB ] [ VIRT MEM : 28.662273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19739.388632 s ] [ CPU TIME: 1396400.766175 s ] <<<<< ..
* Energy of state 1 -231.5851815247846
* S^2 of state 1 0.5009993143395500E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.770283 GB ] [ VIRT MEM : 27.998951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19763.337026 s ] [ CPU TIME: 1396740.375650 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 23.770283 GB ] [ VIRT MEM : 27.998951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19763.340363 s ] [ CPU TIME: 1396740.615598 s ] <<<<< ..
* Number of selectors 1310715
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.5851815247846
.. >>>>> [ RES MEM : 24.198162 GB ] [ VIRT MEM : 28.429626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19764.339612 s ] [ CPU TIME: 1396796.949124 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 24.198162 GB ] [ VIRT MEM : 28.429626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19764.342890 s ] [ CPU TIME: 1396797.184452 s ] <<<<< ..
* Number of selectors 1310715
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1691439
* Number of fragmented tasks 25803
* Number of threads for PT2 72
* Memory (Gb) 31.23008696008474
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7656753381 0.264E-02 1.2058920849 0.0294326536 3119.1167
4 -231.7657983160 0.173E-02 1.2063596650 0.0294155423 3152.4048
5 -231.7655831175 0.133E-02 1.2078794579 0.0293046773 3403.1848
6 -231.7648892218 0.130E-02 1.1998310809 0.0292649962 4032.5738
7 -231.7641397157 0.137E-02 1.1936614463 0.0291775719 4150.2618
8 -231.7635746710 0.132E-02 1.1893905486 0.0290953063 4504.2530
9 -231.7635223973 0.118E-02 1.1903435304 0.0290600071 4637.5571
10 -231.7633512940 0.107E-02 1.1895875537 0.0290303523 4643.2857
11 -231.7636142858 0.998E-03 1.1908429647 0.0290860655 4766.8398
12 -231.7635610575 0.910E-03 1.1914086599 0.0290600993 5326.5668
13 -231.7628323026 0.112E-02 1.1874582165 0.0289322724 6187.5952
15 -231.7623805756 0.107E-02 1.1833128326 0.0288743719 6437.2688
19 -231.7623304835 0.877E-03 1.1831133072 0.0288670202 6648.0176
20 -231.7621611116 0.848E-03 1.1820974510 0.0288350631 7096.4358
22 -231.7619899329 0.790E-03 1.1814049693 0.0287992310 7338.4554
23 -231.7618513534 0.768E-03 1.1803068300 0.0287901472 8794.3178
29 -231.7617330662 0.705E-03 1.1804394206 0.0287449701 11089.3389
37 -231.7619113788 0.672E-03 1.1809173023 0.0287892992 11632.3597
43 -231.7620220792 0.586E-03 1.1816423852 0.0288034366 12273.9230
47 -231.7619512660 0.547E-03 1.1813799514 0.0287857721 12339.4193
48 -231.7620170030 0.539E-03 1.1820668405 0.0287909241 12383.6350
49 -231.7620916777 0.534E-03 1.1822948254 0.0288087320 12451.6928
50 -231.7621552011 0.527E-03 1.1825480789 0.0288227491 12935.7769
51 -231.7622135430 0.519E-03 1.1826366242 0.0288399790 12958.5736
52 -231.7621946553 0.499E-03 1.1825611632 0.0288330894 13057.6048
53 -231.7621926786 0.490E-03 1.1827126865 0.0288295070 13087.4578
54 -231.7621513961 0.482E-03 1.1823894909 0.0288243010 13482.3498
55 -231.7621148449 0.475E-03 1.1819293819 0.0288228764 13872.2979
59 -231.7621412790 0.447E-03 1.1818464227 0.0288323912 13984.8170
60 -231.7621439795 0.440E-03 1.1820224196 0.0288298105 14001.9688
61 -231.7620313033 0.447E-03 1.1810776732 0.0288169260 14066.8888
62 -231.7620832848 0.443E-03 1.1812460235 0.0288296505 14186.8148
63 -231.7621227695 0.437E-03 1.1816900824 0.0288322451 14848.7027
68 -231.7621039084 0.412E-03 1.1819377010 0.0288206950 14905.7939
69 -231.7622355862 0.427E-03 1.1827388674 0.0288432311 15360.5497
71 -231.7620962340 0.426E-03 1.1817576795 0.0288217773 15579.9108
72 -231.7621431572 0.423E-03 1.1820963110 0.0288277461 16058.6578
77 -231.7623949744 0.404E-03 1.1834338868 0.0288745035 16172.6488
78 -231.7624046359 0.399E-03 1.1835069146 0.0288763051 16250.3070
79 -231.7624243354 0.394E-03 1.1837029822 0.0288785000 16703.1278
82 -231.7623819129 0.385E-03 1.1835870732 0.0288677123 16777.8658
83 -231.7623586756 0.381E-03 1.1834766338 0.0288630678 16955.3898
84 -231.7624050333 0.379E-03 1.1836590980 0.0288741895 17002.4897
85 -231.7624054628 0.375E-03 1.1837716211 0.0288712364 17041.4708
86 -231.7624399279 0.372E-03 1.1839839002 0.0288781777 17473.3208
87 -231.7624134250 0.369E-03 1.1839035833 0.0288720321 17878.1111
91 -231.7623041859 0.366E-03 1.1830009971 0.0288574265 18257.1578
94 -231.7623193309 0.353E-03 1.1832579373 0.0288567479 18431.1338
95 -231.7623038634 0.349E-03 1.1831000045 0.0288557524 18441.7448
96 -231.7622851325 0.346E-03 1.1830720610 0.0288497749 18508.5057
97 -231.7622621053 0.343E-03 1.1830012026 0.0288442881 18840.7410
99 -231.7622233370 0.339E-03 1.1827277676 0.0288387473 18851.6877
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.007175 GB ] [ VIRT MEM : 30.053322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38622.831118 s ] [ CPU TIME: 2748848.051270 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 26.007175 GB ] [ VIRT MEM : 30.053322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38622.834486 s ] [ CPU TIME: 2748848.286775 s ] <<<<< ..
* Number of selectors 1310715
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8239702519390905
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.58518152
# PT2 -0.17704181 0.00033855
# rPT2 -0.17207926 0.00032906
#
# E+PT2 -231.76222334 0.00033855
# E+rPT2 -231.75726079 0.00032906
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.009993143395500E-003
E = -231.585181524785
Variance = 1.18272776756206
PT norm = 0.169819749363197
PT2 = -0.177041812256731
rPT2 = -0.172079261911409
E+PT2 = -231.762223337041 +/- 3.385466473491381E-004
E+rPT2 = -231.757260786696 +/- 3.290570541265289E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.786955759652
Vee = 278.929965235948
Vecp = 0.000000000000000E+000
T = 231.391990024379
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1835 -231.79323477
-0.2007 -231.79395051
-0.2306 -231.78252669
-0.2718 -231.77999715
-0.3247 -231.78076288
-0.3862 -231.78289504
-0.4516 -231.78570488
=========== ===================
* Number of unique beta determinants 300265
* Number of unique alpha determinants 302499
.. >>>>> [ RES MEM : 26.597687 GB ] [ VIRT MEM : 31.216873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39180.098607 s ] [ CPU TIME: 2785981.190767 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.857137009501457
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5851815301 0.005010 0.202E-02
2 -231.5949887976 0.006064 0.266E-03
3 -231.5953496651 0.006245 0.479E-04
4 -231.5954678857 0.006463 0.138E-04
5 -231.5955087334 0.006565 0.166E-05
6 -231.5955146735 0.006574 0.360E-06
7 -231.5955158139 0.006577 0.855E-07
8 -231.5955160563 0.006566 0.153E-07
9 -231.5955161027 0.006561 0.235E-08
10 -231.5955161096 0.006560 0.301E-09
11 -231.5955161105 0.006560 0.389E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 29.462208 GB ] [ VIRT MEM : 34.422878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45276.552869 s ] [ CPU TIME: 3192033.865211 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.884109 GB ] [ VIRT MEM : 31.491714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45276.872455 s ] [ CPU TIME: 3192040.341314 s ] <<<<< ..
* Energy of state 1 -231.5955161104563
* S^2 of state 1 0.6559591121113945E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.936596 GB ] [ VIRT MEM : 30.186245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45328.996603 s ] [ CPU TIME: 3192669.248687 s ] <<<<< ..
* Number of generators 2621390
.. >>>>> [ RES MEM : 25.936596 GB ] [ VIRT MEM : 30.186245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45329.002906 s ] [ CPU TIME: 3192669.701769 s ] <<<<< ..
* Number of selectors 2621390
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.5955161104563
.. >>>>> [ RES MEM : 27.018387 GB ] [ VIRT MEM : 31.269272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45331.109704 s ] [ CPU TIME: 3192758.340992 s ] <<<<< ..
* Number of generators 2621390
.. >>>>> [ RES MEM : 27.018387 GB ] [ VIRT MEM : 31.269272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45331.115487 s ] [ CPU TIME: 3192758.346702 s ] <<<<< ..
* Number of selectors 2621390
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3283840
* Number of fragmented tasks 27532
* Number of threads for PT2 72
* Memory (Gb) 62.42274520285427
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7643227316 0.307E-02 1.1515499504 0.0269744266 4989.9364
4 -231.7644563128 0.211E-02 1.1498758880 0.0270389350 5615.3883
6 -231.7644560030 0.132E-02 1.1489611585 0.0270293688 5825.1772
7 -231.7640246130 0.119E-02 1.1480749786 0.0269116908 6326.2363
8 -231.7634225729 0.120E-02 1.1441261000 0.0268233998 7743.9042
11 -231.7624517868 0.101E-02 1.1354976410 0.0267013731 7839.5424
12 -231.7625807665 0.931E-03 1.1347188906 0.0267508762 8661.4234
13 -231.7630719053 0.991E-03 1.1380261341 0.0268344420 8712.9436
14 -231.7634909314 0.101E-02 1.1399760633 0.0269206129 9427.1278
15 -231.7637033365 0.963E-03 1.1412984459 0.0269611635 9475.9672
16 -231.7633639683 0.963E-03 1.1386119820 0.0269122979 9655.8973
17 -231.7634808900 0.912E-03 1.1389189029 0.0269394392 9738.4125
18 -231.7634748927 0.859E-03 1.1387648037 0.0269408336 10737.1722
19 -231.7634421690 0.812E-03 1.1380968579 0.0269541968 11464.9033
22 -231.7635820117 0.800E-03 1.1384091597 0.0269870241 11559.9152
23 -231.7635294235 0.766E-03 1.1373865845 0.0269962178 12120.8622
25 -231.7633057309 0.720E-03 1.1360458903 0.0269488706 12828.6693
27 -231.7636611174 0.793E-03 1.1385900716 0.0269934144 12976.7393
28 -231.7636386346 0.764E-03 1.1382293056 0.0269906289 13617.8194
29 -231.7636846402 0.738E-03 1.1386063120 0.0269932538 14359.0893
30 -231.7636309405 0.715E-03 1.1385668140 0.0269764669 14685.9533
31 -231.7636240640 0.691E-03 1.1382708377 0.0269786103 14720.3913
32 -231.7634214021 0.681E-03 1.1370768896 0.0269429840 15153.5882
33 -231.7635279958 0.668E-03 1.1380554883 0.0269529361 15968.0562
35 -231.7637534171 0.679E-03 1.1396826225 0.0269875006 16109.4894
36 -231.7637735736 0.660E-03 1.1400155335 0.0269880160 16593.0563
38 -231.7639084056 0.650E-03 1.1406508043 0.0270126171 16846.2178
39 -231.7640340545 0.645E-03 1.1416065567 0.0270290348 17048.9023
40 -231.7640935852 0.632E-03 1.1421297163 0.0270336577 17514.9913
41 -231.7640847721 0.616E-03 1.1422574813 0.0270269536 18044.1485
42 -231.7639843899 0.609E-03 1.1417030530 0.0270076801 18335.5633
43 -231.7638710107 0.624E-03 1.1406897319 0.0269970251 18964.6622
45 -231.7638722735 0.607E-03 1.1407866479 0.0269991586 19039.4242
47 -231.7638562183 0.603E-03 1.1408274807 0.0269917535 20262.4262
50 -231.7637480525 0.570E-03 1.1401403933 0.0269718048 20354.9272
51 -231.7637279186 0.556E-03 1.1399939913 0.0269689100 20681.7991
52 -231.7635553688 0.572E-03 1.1387966256 0.0269435549 20848.4513
54 -231.7635061893 0.555E-03 1.1384966362 0.0269331540 23094.2532
59 -231.7636444457 0.518E-03 1.1396946443 0.0269459450 23294.4323
64 -231.7634072004 0.477E-03 1.1386276695 0.0268961911 24188.4832
71 -231.7633773791 0.430E-03 1.1385124851 0.0268887317 24291.9108
72 -231.7634351877 0.428E-03 1.1390873918 0.0268945964 24870.2364
75 -231.7634765093 0.411E-03 1.1393173019 0.0269002939 24974.1823
76 -231.7634210523 0.409E-03 1.1389559265 0.0268907525 25326.6353
77 -231.7634217781 0.404E-03 1.1390546259 0.0268891477 25507.2833
78 -231.7634785583 0.403E-03 1.1394836136 0.0268973631 25935.1033
79 -231.7635216932 0.400E-03 1.1396746068 0.0269083370 26905.9443
83 -231.7637111893 0.396E-03 1.1408900287 0.0269397181 27474.8725
86 -231.7637047811 0.391E-03 1.1407621214 0.0269408561 27866.7493
88 -231.7637741615 0.385E-03 1.1410156405 0.0269567324 28956.4131
94 -231.7637768009 0.372E-03 1.1409560740 0.0269588122 30314.8162
101 -231.7637635355 0.350E-03 1.1407000157 0.0269615709 30374.1924
102 -231.7637350892 0.348E-03 1.1405012439 0.0269569572 30427.7646
103 -231.7637043734 0.346E-03 1.1402562745 0.0269532987 30474.8483
104 -231.7637202565 0.343E-03 1.1402123684 0.0269588346 30853.4123
105 -231.7638120197 0.352E-03 1.1408017704 0.0269733421 31004.9625
106 -231.7637847264 0.349E-03 1.1405396686 0.0269703520 31352.5512
107 -231.7638153109 0.347E-03 1.1406735102 0.0269761327 31438.7646
108 -231.7638192792 0.344E-03 1.1407005043 0.0269767331 31996.8839
112 -231.7637979808 0.346E-03 1.1405078740 0.0269747340 33096.0442
117 -231.7636967028 0.337E-03 1.1397722062 0.0269605937 33713.9102
119 -231.7637169919 0.335E-03 1.1401077356 0.0269593151 34207.4104
120 -231.7636596276 0.337E-03 1.1397110482 0.0269505537 34220.1662
124 -231.7636736591 0.334E-03 1.1398679382 0.0269518359 34582.2617
126 -231.7636745618 0.329E-03 1.1398710708 0.0269525178 34667.3509
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 32.366100 GB ] [ VIRT MEM : 36.188007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80127.643222 s ] [ CPU TIME: 5687190.248267 s ] <<<<< ..
* Number of generators 2621390
.. >>>>> [ RES MEM : 32.366100 GB ] [ VIRT MEM : 36.188007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80127.649281 s ] [ CPU TIME: 5687190.254257 s ] <<<<< ..
* Number of selectors 2621390
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8328378091564429
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.59551611
# PT2 -0.16815845 0.00032859
# rPT2 -0.16374511 0.00031997
#
# E+PT2 -231.76367456 0.00032859
# E+rPT2 -231.75926122 0.00031997
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 6.559591121113945E-003
E = -231.595516110456
Variance = 1.13987107082904
PT norm = 0.164172220068528
PT2 = -0.168158451322202
rPT2 = -0.163745108367353
E+PT2 = -231.763674561779 +/- 3.285899486378492E-004
E+rPT2 = -231.759261218824 +/- 3.199660577572395E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.794747465589
Vee = 278.909996216003
Vecp = 0.000000000000000E+000
T = 231.409416164590
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1721 -231.79856467
-0.1835 -231.79545367
-0.2007 -231.79479002
-0.2306 -231.78524616
-0.2718 -231.78196275
-0.3247 -231.78194821
-0.3862 -231.78349365
=========== ===================
* Number of unique beta determinants 546422
* Number of unique alpha determinants 558864
.. >>>>> [ RES MEM : 34.484791 GB ] [ VIRT MEM : 39.452061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81636.560876 s ] [ CPU TIME: 5787703.888086 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.503616217523813
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5955161146 0.006560 0.165E-02
2 -231.6035309819 0.007726 0.174E-03
3 -231.6037628927 0.007876 0.257E-04
4 -231.6038224901 0.008072 0.457E-05
5 -231.6038376912 0.008181 0.846E-06
6 -231.6038402630 0.008179 0.157E-06
7 -231.6038407077 0.008187 0.252E-07
8 -231.6038407993 0.008193 0.502E-08
9 -231.6038408136 0.008197 0.612E-09
10 -231.6038408154 0.008198 0.806E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 39.263504 GB ] [ VIRT MEM : 45.009510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96781.123577 s ] [ CPU TIME: 6797720.564428 s ] <<<<< ..
.. >>>>> [ RES MEM : 34.185364 GB ] [ VIRT MEM : 38.991917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96781.682979 s ] [ CPU TIME: 6797727.721220 s ] <<<<< ..
* Energy of state 1 -231.6038408154422
* S^2 of state 1 0.8197670438503035E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 33.121807 GB ] [ VIRT MEM : 37.104401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96879.081070 s ] [ CPU TIME: 6798916.765590 s ] <<<<< ..
* Number of generators 5242657
.. >>>>> [ RES MEM : 33.121807 GB ] [ VIRT MEM : 37.104401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96879.093225 s ] [ CPU TIME: 6798917.638803 s ] <<<<< ..
* Number of selectors 5242657
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -231.6038408154422
.. >>>>> [ RES MEM : 34.995422 GB ] [ VIRT MEM : 38.979420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96883.832705 s ] [ CPU TIME: 6799091.457283 s ] <<<<< ..
* Number of generators 5242657
.. >>>>> [ RES MEM : 34.995422 GB ] [ VIRT MEM : 38.979420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96883.844364 s ] [ CPU TIME: 6799091.468856 s ] <<<<< ..
* Number of selectors 5242657
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6344037
* Number of fragmented tasks 28638
* Number of threads for PT2 72
* Memory (Gb) 124.8080594405159
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7687792266 0.108E-02 1.1247269140 0.0262552771 7161.4021
4 -231.7674246199 0.181E-02 1.1169410890 0.0259701821 7307.7014
5 -231.7669013207 0.148E-02 1.1149406608 0.0258597927 8497.3224
6 -231.7671856309 0.123E-02 1.1172647427 0.0258912541 10214.4368
7 -231.7671446533 0.100E-02 1.1162385928 0.0258990425 11033.9150
8 -231.7672380126 0.867E-03 1.1171175296 0.0259157976 11133.7671
9 -231.7673821470 0.754E-03 1.1178519895 0.0259308381 11785.7761
10 -231.7663926012 0.122E-02 1.1116437653 0.0257626796 12614.1974
12 -231.7667137586 0.106E-02 1.1164104803 0.0257628415 13696.0435
13 -231.7670590728 0.103E-02 1.1179588160 0.0258291821 14095.3546
14 -231.7671665877 0.959E-03 1.1185185288 0.0258467933 14455.5179
15 -231.7674852457 0.949E-03 1.1202647772 0.0259084951 15772.3515
18 -231.7669360945 0.880E-03 1.1186887330 0.0257856880 16438.1472
19 -231.7669526808 0.842E-03 1.1192563475 0.0257745127 17325.4422
20 -231.7668911349 0.801E-03 1.1188510556 0.0257630308 18007.9712
21 -231.7669713370 0.766E-03 1.1194565799 0.0257703433 18249.2742
22 -231.7668169660 0.746E-03 1.1182361772 0.0257472996 18878.3270
23 -231.7667183925 0.720E-03 1.1177159123 0.0257325436 19372.0971
24 -231.7667134350 0.689E-03 1.1177845431 0.0257304463 21361.6913
27 -231.7667806890 0.656E-03 1.1195812563 0.0257215827 21839.4121
28 -231.7666626059 0.643E-03 1.1189984293 0.0256976443 22126.0381
29 -231.7663192979 0.711E-03 1.1165051705 0.0256538146 22912.0349
30 -231.7664606746 0.701E-03 1.1170616068 0.0256869392 24162.7361
32 -231.7666058946 0.667E-03 1.1171023643 0.0257347380 24483.7542
33 -231.7665337367 0.650E-03 1.1166334689 0.0257196856 24886.0052
34 -231.7663740443 0.651E-03 1.1153733082 0.0257013824 26160.4321
36 -231.7663959942 0.626E-03 1.1156125383 0.0256954291 26425.0651
37 -231.7663465872 0.611E-03 1.1151562453 0.0256902834 26785.8892
38 -231.7664027777 0.597E-03 1.1157163241 0.0256923840 27078.3360
39 -231.7662363801 0.605E-03 1.1143795383 0.0256715244 27273.6970
40 -231.7661604758 0.566E-03 1.1137915862 0.0256631807 27759.4831
41 -231.7660447542 0.564E-03 1.1130019167 0.0256451219 28944.7205
42 -231.7659996343 0.553E-03 1.1126594700 0.0256389785 29054.5069
43 -231.7657729000 0.586E-03 1.1111006311 0.0256067748 30358.0794
45 -231.7659381024 0.567E-03 1.1124961486 0.0256275056 30666.9611
47 -231.7658628716 0.546E-03 1.1120579819 0.0256160312 31169.7580
48 -231.7658105664 0.537E-03 1.1118118582 0.0256059949 32269.2401
50 -231.7656901654 0.538E-03 1.1111838022 0.0255866636 32459.3811
51 -231.7655980410 0.535E-03 1.1105839874 0.0255717549 33058.0771
52 -231.7655009081 0.534E-03 1.1099977519 0.0255576702 33290.5852
53 -231.7654483210 0.526E-03 1.1095208817 0.0255534550 33589.0911
54 -231.7654335906 0.516E-03 1.1094790942 0.0255516701 34064.1662
55 -231.7654745973 0.508E-03 1.1099286070 0.0255537738 34820.1812
56 -231.7653932340 0.508E-03 1.1094456756 0.0255387394 36186.3810
59 -231.7653518257 0.484E-03 1.1091913875 0.0255334380 36822.5622
63 -231.7654866275 0.464E-03 1.1102567365 0.0255482139 37118.4153
64 -231.7654056581 0.464E-03 1.1095679211 0.0255384624 37354.8812
67 -231.7653386995 0.447E-03 1.1090711122 0.0255294441 37464.0901
68 -231.7653571210 0.441E-03 1.1090909002 0.0255345723 38926.4279
70 -231.7655006995 0.447E-03 1.1099725029 0.0255573056 40445.4310
77 -231.7654318723 0.422E-03 1.1092970225 0.0255525682 41132.6635
78 -231.7654591658 0.418E-03 1.1094198117 0.0255577618 41258.5311
79 -231.7654747424 0.413E-03 1.1095858676 0.0255582464 43330.4461
83 -231.7655775517 0.407E-03 1.1108387995 0.0255587571 43599.9331
86 -231.7657276695 0.409E-03 1.1115883925 0.0255864821 44062.0893
87 -231.7657165347 0.404E-03 1.1115666411 0.0255837181 44598.3660
88 -231.7657000842 0.400E-03 1.1116895755 0.0255773637 45979.5332
90 -231.7658077306 0.403E-03 1.1122339120 0.0255997643 46554.9447
96 -231.7656907214 0.411E-03 1.1112163541 0.0255863215 46691.9131
97 -231.7656389556 0.410E-03 1.1108930959 0.0255781943 47050.0002
98 -231.7656164189 0.406E-03 1.1107704293 0.0255747263 47404.1912
100 -231.7656327944 0.401E-03 1.1107993104 0.0255790024 47745.1991
102 -231.7655842946 0.394E-03 1.1104012076 0.0255723857 48176.5516
103 -231.7655566559 0.391E-03 1.1103149079 0.0255655807 48433.7121
104 -231.7655218630 0.389E-03 1.1101478816 0.0255586983 48878.8970
105 -231.7655030246 0.386E-03 1.1100592509 0.0255549594 49416.5051
106 -231.7655095174 0.382E-03 1.1101001340 0.0255556628 50834.1639
108 -231.7654351235 0.381E-03 1.1096563069 0.0255442959 52277.7578
116 -231.7653933015 0.362E-03 1.1094904013 0.0255403181 52874.5570
117 -231.7653849397 0.359E-03 1.1094146584 0.0255394649 53017.8634
119 -231.7653441686 0.356E-03 1.1091041575 0.0255343419 53181.6272
121 -231.7653685694 0.352E-03 1.1094202244 0.0255339969 54848.6954
126 -231.7653551206 0.341E-03 1.1091604950 0.0255365284 55359.6912
128 -231.7652761837 0.340E-03 1.1086160782 0.0255255348 55523.9441
130 -231.7652661904 0.335E-03 1.1085168056 0.0255238221 55649.0402
131 -231.7652797653 0.333E-03 1.1086213970 0.0255256745 56148.8571
132 -231.7653420773 0.336E-03 1.1091005279 0.0255334171 56339.9401
133 -231.7653921132 0.337E-03 1.1093562168 0.0255434155 57609.8180
135 -231.7653714087 0.329E-03 1.1091507749 0.0255422342 57614.8012
138 -231.7653256461 0.325E-03 1.1088616751 0.0255341276 57828.4781
139 -231.7653737931 0.326E-03 1.1091154945 0.0255430989 60155.4081
147 -231.7654740690 0.313E-03 1.1098084821 0.0255574441 60815.5493
148 -231.7654455856 0.312E-03 1.1095537577 0.0255541229 60838.4962
150 -231.7654314133 0.311E-03 1.1093037079 0.0255558321 62044.6561
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 46.675247 GB ] [ VIRT MEM : 50.428413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158953.887064 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242657
.. >>>>> [ RES MEM : 46.675247 GB ] [ VIRT MEM : 50.428413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158953.898212 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242657
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8395251194241186
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.60384082
# PT2 -0.16155861 0.00030768
# rPT2 -0.15753362 0.00030001
#
# E+PT2 -231.76539942 0.00030768
# E+rPT2 -231.76137443 0.00030001
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 8.197670438503035E-003
E = -231.603840815442
Variance = 1.10910293368946
PT norm = 0.159843833819585
PT2 = -0.161558607659717
rPT2 = -0.157533615710982
E+PT2 = -231.765399423102 +/- 3.076786119000006E-004
E+rPT2 = -231.761374431153 +/- 3.000132577995015E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.800350108347
Vee = 278.892818463955
Vecp = 0.000000000000000E+000
T = 231.423871854411
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1637 -231.81496895
-0.1721 -231.80541815
-0.1835 -231.79981158
-0.2007 -231.79723612
-0.2306 -231.78807382
-0.2718 -231.78406750
-0.3247 -231.78336172
=========== ===================
* Number of unique beta determinants 996435
* Number of unique alpha determinants 1000807
.. >>>>> [ RES MEM : 49.873051 GB ] [ VIRT MEM : 55.991383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163360.855640 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 18.47353953123093
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.6038408158 0.008198 0.148E-02
2 -231.6110613514 0.009311 0.143E-03
3 -231.6112584412 0.009406 0.203E-04
4 -231.6113010677 0.009542 0.267E-05
5 -231.6113100410 0.009592 0.667E-06
6 -231.6113118923 0.009579 0.157E-06
7 -231.6113123601 0.009571 0.264E-07
8 -231.6113124450 0.009565 0.453E-08
9 -231.6113124591 0.009564 0.961E-09
10 -231.6113124630 0.009563 0.303E-09
11 -231.6113124641 0.009563 0.578E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 61.090260 GB ] [ VIRT MEM : 68.617275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211702.389076 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 50.465347 GB ] [ VIRT MEM : 56.584057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211703.677330 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.6113124640632
* S^2 of state 1 0.9562767454548848E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.693352 GB ] [ VIRT MEM : 53.130135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211899.898595 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484773
.. >>>>> [ RES MEM : 48.693352 GB ] [ VIRT MEM : 53.130135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211899.921754 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484773
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.6113124640632
.. >>>>> [ RES MEM : 52.347298 GB ] [ VIRT MEM : 56.782001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211909.932769 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484773
.. >>>>> [ RES MEM : 52.347298 GB ] [ VIRT MEM : 56.782001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211909.954716 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484773
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 12128033
* Number of fragmented tasks 29373
* Number of threads for PT2 33
* Memory (Gb) 115.4720252517983
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7636618017 0.261E-02 1.0586464317 0.0238027678 13742.3154
4 -231.7633489607 0.188E-02 1.0578737670 0.0237276982 16649.4724
5 -231.7642285152 0.171E-02 1.0647854790 0.0238357997 17743.0055
6 -231.7647947936 0.150E-02 1.0718998347 0.0238512840 19787.6942
7 -231.7649289862 0.128E-02 1.0723023564 0.0238762480 21639.9320
8 -231.7652557071 0.116E-02 1.0748236588 0.0239257589 23760.7185
9 -231.7650924707 0.104E-02 1.0729482094 0.0239378107 25465.0676
10 -231.7652200819 0.934E-03 1.0733231288 0.0239715013 25961.4155
11 -231.7652835425 0.845E-03 1.0741069362 0.0239703750 27438.0497
12 -231.7653913016 0.770E-03 1.0739913325 0.0240089308 29239.8324
13 -231.7657384424 0.791E-03 1.0760241909 0.0240824477 30715.6019
14 -231.7656785061 0.733E-03 1.0755536851 0.0240729848 31842.4912
15 -231.7659093536 0.721E-03 1.0768819960 0.0241045544 33155.4470
16 -231.7658939077 0.674E-03 1.0767541155 0.0241138923 34284.8284
17 -231.7662576584 0.729E-03 1.0786912505 0.0241745948 34426.7141
18 -231.7664777123 0.722E-03 1.0806072847 0.0242000230 35881.9200
19 -231.7662544247 0.719E-03 1.0795430689 0.0241586264 37606.5745
20 -231.7664528544 0.710E-03 1.0806529134 0.0241935523 39651.0898
update benzene loc
2020-11-14 10:51:02 +01:00
21 -231.7665201112 0.679E-03 1.0813534620 0.0241994438 39883.3038
22 -231.7662944744 0.699E-03 1.0798106885 0.0241648705 40847.1557
23 -231.7665402648 0.712E-03 1.0816108733 0.0241967753 41626.2884
24 -231.7666875599 0.698E-03 1.0821330208 0.0242286877 43042.2173
25 -231.7668670365 0.693E-03 1.0834257453 0.0242540951 44101.2355
26 -231.7665552984 0.736E-03 1.0815901531 0.0242048467 44486.6164
27 -231.7667277477 0.729E-03 1.0821695033 0.0242414123 45977.4709
28 -231.7665994277 0.714E-03 1.0805704084 0.0242378093 47509.3986
29 -231.7666318976 0.692E-03 1.0805569865 0.0242490509 49296.3094
30 -231.7667794787 0.685E-03 1.0813071747 0.0242772124 50510.7150
31 -231.7665598158 0.698E-03 1.0796883008 0.0242475658 51906.6655
32 -231.7665684434 0.676E-03 1.0794710122 0.0242576508 53200.8455
33 -231.7663503058 0.686E-03 1.0773439106 0.0242409006 54120.7772
34 -231.7662933311 0.668E-03 1.0773687956 0.0242221226 55739.9574
35 -231.7664862207 0.677E-03 1.0783066878 0.0242585884 56728.1242
36 -231.7665462050 0.660E-03 1.0784024592 0.0242723850 57530.9741
37 -231.7664185037 0.646E-03 1.0773981333 0.0242581213 58313.7763
38 -231.7666331556 0.665E-03 1.0787603186 0.0242924457 58728.2353
39 -231.7666492794 0.648E-03 1.0790769483 0.0242936179 59790.8720
40 -231.7666162664 0.632E-03 1.0785973316 0.0242925737 60574.0192
41 -231.7666063934 0.617E-03 1.0784827515 0.0242917546 61893.8390
42 -231.7666842572 0.607E-03 1.0791819517 0.0242992860 63115.3742
43 -231.7665319583 0.610E-03 1.0786817444 0.0242625396 65107.6944
44 -231.7665655089 0.597E-03 1.0787526795 0.0242718157 65256.0074
45 -231.7667039734 0.600E-03 1.0797533746 0.0242931888 66459.0389
46 -231.7666442341 0.590E-03 1.0795836703 0.0242794986 66670.1772
47 -231.7665179850 0.591E-03 1.0789099481 0.0242557313 68034.6501
48 -231.7664122341 0.588E-03 1.0781791012 0.0242410063 68747.7237
49 -231.7664332387 0.570E-03 1.0785646065 0.0242365203 69654.7555
50 -231.7663212899 0.570E-03 1.0776963854 0.0242226480 71376.0677
51 -231.7663889581 0.563E-03 1.0781333892 0.0242353996 71494.2004
52 -231.7663501302 0.553E-03 1.0777511336 0.0242308429 72972.2870
54 -231.7664273603 0.525E-03 1.0779664041 0.0242499302 74279.1271
55 -231.7663196508 0.526E-03 1.0772228484 0.0242341092 74769.5659
56 -231.7663240303 0.517E-03 1.0774097508 0.0242334268 75255.8545
57 -231.7664326174 0.519E-03 1.0780267750 0.0242530823 75634.5944
58 -231.7664326080 0.510E-03 1.0780612463 0.0242519368 76494.5770
59 -231.7664699669 0.503E-03 1.0783243300 0.0242567731 78454.0248
62 -231.7666378601 0.502E-03 1.0793466230 0.0242820646 78518.8626
63 -231.7667327514 0.503E-03 1.0799392708 0.0242974984 79802.2513
64 -231.7666564093 0.501E-03 1.0797016125 0.0242789299 80466.0893
67 -231.7666807567 0.480E-03 1.0796645912 0.0242856604 81260.5895
68 -231.7667171067 0.465E-03 1.0798252874 0.0242928569 81637.6455
69 -231.7667689811 0.461E-03 1.0800616685 0.0243016255 82704.4653
70 -231.7668631317 0.464E-03 1.0806581345 0.0243168366 83660.8526
71 -231.7667795147 0.465E-03 1.0803571482 0.0243000026 83968.4064
72 -231.7667270943 0.462E-03 1.0798325730 0.0242945774 85364.6163
74 -231.7667254125 0.456E-03 1.0796779132 0.0242983963 86130.4467
75 -231.7667681372 0.453E-03 1.0800609098 0.0243027375 86322.7922
76 -231.7667910290 0.448E-03 1.0802632965 0.0243058822 86871.2840
77 -231.7668472242 0.445E-03 1.0805510530 0.0243163090 88009.0313
78 -231.7668319134 0.440E-03 1.0804764527 0.0243123652 88936.7128
79 -231.7668050330 0.435E-03 1.0803851411 0.0243073987 90417.4440
81 -231.7668379263 0.426E-03 1.0804423741 0.0243132960 90546.3769
82 -231.7668067380 0.422E-03 1.0800859983 0.0243111302 91332.2551
83 -231.7668083450 0.414E-03 1.0801197656 0.0243105902 92996.4192
85 -231.7668147749 0.405E-03 1.0802866459 0.0243109718 93189.9622
86 -231.7668315669 0.401E-03 1.0802773556 0.0243144699 93734.9334
87 -231.7668966989 0.402E-03 1.0808406195 0.0243219975 94886.0259
88 -231.7668543452 0.399E-03 1.0806774318 0.0243134657 95551.0245
90 -231.7668450555 0.391E-03 1.0806466308 0.0243108728 96816.1294
92 -231.7668218421 0.379E-03 1.0807726999 0.0243000617 97499.3761
93 -231.7668101382 0.375E-03 1.0807569546 0.0242970148 98065.4308
94 -231.7668475653 0.373E-03 1.0809450346 0.0243042967 98197.8109
95 -231.7668019829 0.372E-03 1.0805500377 0.0242989246 98565.8283
96 -231.7668371604 0.370E-03 1.0808813149 0.0243011732 99470.8459
97 -231.7668163943 0.366E-03 1.0806162478 0.0243008733 **********
98 -231.7668930770 0.364E-03 1.0811838871 0.0243115988 **********
99 -231.7668910952 0.360E-03 1.0811569371 0.0243120562 **********
100 -231.7670062009 0.375E-03 1.0817157349 0.0243348863 **********
101 -231.7670454235 0.373E-03 1.0820521289 0.0243398464 **********
103 -231.7671341297 0.371E-03 1.0825701646 0.0243553467 **********
104 -231.7671775164 0.370E-03 1.0827905389 0.0243632224 **********
105 -231.7672072318 0.368E-03 1.0830055626 0.0243684521 **********
106 -231.7672681637 0.369E-03 1.0833191799 0.0243799255 **********
108 -231.7672352619 0.368E-03 1.0829708635 0.0243769179 **********
110 -231.7671763344 0.364E-03 1.0825583279 0.0243674809 **********
111 -231.7671853030 0.360E-03 1.0825960645 0.0243694316 **********
112 -231.7671780772 0.357E-03 1.0826419051 0.0243677385 **********
114 -231.7671826817 0.351E-03 1.0826064934 0.0243698785 **********
115 -231.7671249407 0.353E-03 1.0820666445 0.0243643209 **********
116 -231.7670656977 0.355E-03 1.0817171270 0.0243546722 **********
117 -231.7670576709 0.352E-03 1.0817666847 0.0243519782 **********
119 -231.7670165778 0.348E-03 1.0814721077 0.0243459297 **********
120 -231.7669913575 0.346E-03 1.0814644518 0.0243388138 **********
121 -231.7670355698 0.346E-03 1.0818955321 0.0243433248 **********
123 -231.7670315291 0.342E-03 1.0819642949 0.0243397252 **********
124 -231.7670868883 0.339E-03 1.0824511577 0.0243453562 **********
125 -231.7671345106 0.339E-03 1.0828441125 0.0243517744 **********
126 -231.7671492329 0.337E-03 1.0830304809 0.0243531239 **********
127 -231.7671383290 0.335E-03 1.0829992668 0.0243505852 **********
128 -231.7671450619 0.332E-03 1.0830169903 0.0243517758 **********
129 -231.7671879156 0.332E-03 1.0832351461 0.0243595796 **********
130 -231.7672452698 0.335E-03 1.0835812360 0.0243694409 **********
131 -231.7672561606 0.332E-03 1.0836528367 0.0243704554 **********
132 -231.7672130779 0.333E-03 1.0832747964 0.0243650095 **********
133 -231.7671630020 0.334E-03 1.0828782251 0.0243581659 **********
136 -231.7670480668 0.331E-03 1.0822113607 0.0243378201 **********
137 -231.7670698935 0.329E-03 1.0823386253 0.0243410894 **********
138 -231.7671053339 0.329E-03 1.0825303967 0.0243470433 **********
139 -231.7671328002 0.327E-03 1.0827034640 0.0243518305 **********
140 -231.7671426550 0.325E-03 1.0828468352 0.0243516269 **********
143 -231.7671215489 0.331E-03 1.0827142170 0.0243479394 **********
144 -231.7671520190 0.331E-03 1.0827829287 0.0243559049 **********
145 -231.7671855824 0.327E-03 1.0829283073 0.0243624846 **********
146 -231.7671907169 0.325E-03 1.0829903649 0.0243633699 **********
147 -231.7671578280 0.325E-03 1.0828332062 0.0243571348 **********
148 -231.7671737631 0.323E-03 1.0829633167 0.0243586130 **********
149 -231.7671697837 0.321E-03 1.0827958805 0.0243610583 **********
150 -231.7671472033 0.319E-03 1.0827085409 0.0243562401 **********
152 -231.7671026365 0.317E-03 1.0825351051 0.0243471827 **********
153 -231.7671391741 0.317E-03 1.0827652790 0.0243538535 **********
154 -231.7671337653 0.315E-03 1.0828056977 0.0243519722 **********
155 -231.7671490235 0.313E-03 1.0828899243 0.0243544620 **********
156 -231.7670908630 0.317E-03 1.0824406970 0.0243459004 **********
157 -231.7671033072 0.312E-03 1.0827597955 0.0243403118 **********
158 -231.7671173849 0.310E-03 1.0828428251 0.0243425981 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.992493 GB ] [ VIRT MEM : 46.721535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343516.390497 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484773
.. >>>>> [ RES MEM : 41.992493 GB ] [ VIRT MEM : 46.721535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343516.413239 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484773
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8453791630473180
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.61131246
# PT2 -0.15580492 0.00031043
# rPT2 -0.15210235 0.00030306
#
# E+PT2 -231.76711738 0.00031043
# E+rPT2 -231.76341482 0.00030306
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 9.562767454548848E-003
E = -231.611312464063
Variance = 1.08284282508768
PT norm = 0.156021146442606
PT2 = -0.155804920836770
rPT2 = -0.152102354349117
E+PT2 = -231.767117384900 +/- 3.104342591430771E-004
E+rPT2 = -231.763414818412 +/- 3.030570628494725E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.806539273645
Vee = 278.878259351893
Vecp = 0.000000000000000E+000
T = 231.437148483149
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1575 -231.82055582
-0.1637 -231.81758156
-0.1721 -231.80999535
-0.1835 -231.80377553
-0.2007 -231.79997375
-0.2306 -231.79085827
-0.2718 -231.78620605
=========== ===================
* Number of unique beta determinants 1982916
* Number of unique alpha determinants 1867083
.. >>>>> [ RES MEM : 48.363960 GB ] [ VIRT MEM : 58.299568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357072.937165 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 36.86162491515279
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.6113124649 0.009563 0.875E-03
2 -231.6157421651 0.010408 0.563E-04
3 -231.6158472128 0.010479 0.112E-04
4 -231.6158655174 0.010562 0.749E-06
5 -231.6158683313 0.010580 0.153E-06
6 -231.6158687632 0.010582 0.274E-07
7 -231.6158688646 0.010582 0.727E-08
8 -231.6158688886 0.010580 0.120E-08
9 -231.6158688928 0.010581 0.190E-09
10 -231.6158688935 0.010581 0.364E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 68.450394 GB ] [ VIRT MEM : 82.134228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491715.735780 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 47.981796 GB ] [ VIRT MEM : 57.913017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491718.043865 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.6158688935197
* S^2 of state 1 0.1058077627326900E-01
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 46.593761 GB ] [ VIRT MEM : 52.804352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492120.818588 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20967031
.. >>>>> [ RES MEM : 46.593761 GB ] [ VIRT MEM : 52.804352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492120.864180 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20967031
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.6158688935197
.. >>>>> [ RES MEM : 53.938232 GB ] [ VIRT MEM : 60.148117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492142.782496 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20967031
.. >>>>> [ RES MEM : 53.938232 GB ] [ VIRT MEM : 60.148117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492142.826044 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20967031
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22612131
* Number of fragmented tasks 29679
* Number of threads for PT2 16
* Memory (Gb) 114.0207888013497
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
Reference in New Issue Copy Permalink