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benzene
2020-11-03 22:26:03 +01:00
Date: 03/11/2020 15:24:57
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.0.231:41279
* mo_num 264
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031528 s ] [ CPU TIME: 1.971710 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044058 s ] [ CPU TIME: 2.710474 s ] <<<<< ..
* N_int 5
MO map initialized: 611817690
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024002 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067676 s ] [ CPU TIME: 4.154116 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024002 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077343 s ] [ CPU TIME: 4.762921 s ] <<<<< ..
AO map initialized : 1019283825
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.031696 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114634 s ] [ CPU TIME: 7.090133 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.031754 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118365 s ] [ CPU TIME: 7.328380 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.031792 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125416 s ] [ CPU TIME: 7.706259 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.031898 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131709 s ] [ CPU TIME: 8.037267 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.032143 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136271 s ] [ CPU TIME: 8.339056 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.032143 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137380 s ] [ CPU TIME: 8.416090 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.033615 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.316336 s ] [ CPU TIME: 18.381352 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.033775 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.319460 s ] [ CPU TIME: 18.586208 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.033806 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.324874 s ] [ CPU TIME: 18.941962 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.033825 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327892 s ] [ CPU TIME: 19.139981 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 : 7627.24628500000 s
wall time : 115.129812955856 s ( x 66.2490982064262 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 4.919209 GB ] [ VIRT MEM : 11.010345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.415421 s ] [ CPU TIME: 7637.800317 s ] <<<<< ..
Buffers : 507.8125 MB / core
18.66667 % in 68.2876069545746 s 6142.71326828003 MB
50.33333 % in 124.068087816238 s 6178.48192977905 MB
77.66666 % in 176.207230806351 s 6172.36660766602 MB
Molecular integrals provided:
Size of MO map 6162.02894973755 MB
Number of MO integrals: 320182430
cpu time : 12832.0752600000 s
wall time : 194.702184915543 s ( x 65.9061698026977 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.015846 s ] [ CPU TIME: 20470.628581 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.073257 s ] [ CPU TIME: 20474.348624 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.130961 s ] [ CPU TIME: 20478.196085 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.131734 s ] [ CPU TIME: 20478.248253 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.436058 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.173925 s ] [ CPU TIME: 20480.123143 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.854664 s ] [ CPU TIME: 20492.493379 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.855448 s ] [ CPU TIME: 20492.548712 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.562218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.856493 s ] [ CPU TIME: 20492.622585 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.861501 s ] [ CPU TIME: 20492.963420 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.862282 s ] [ CPU TIME: 20493.018488 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.896621 s ] [ CPU TIME: 20495.417610 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.897445 s ] [ CPU TIME: 20495.476070 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 14.616604 GB ] [ VIRT MEM : 20.746830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.507757 s ] [ CPU TIME: 20583.502117 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 14.616604 GB ] [ VIRT MEM : 20.746830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.563103 s ] [ CPU TIME: 20583.503247 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 14.617882 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.658675 s ] [ CPU TIME: 20589.110999 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 14.617882 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.660104 s ] [ CPU TIME: 20589.210431 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.706201 s ] [ CPU TIME: 20592.384404 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.727592 s ] [ CPU TIME: 20593.869247 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.822215 s ] [ CPU TIME: 20600.551392 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.823058 s ] [ CPU TIME: 20600.611264 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.841510 s ] [ CPU TIME: 20601.900118 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.868592 s ] [ CPU TIME: 20603.818137 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.868952 s ] [ CPU TIME: 20603.844138 s ] <<<<< ..
* Nuclear repulsion energy 203.8798189745396
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.870310 s ] [ CPU TIME: 20603.939633 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.881921 s ] [ CPU TIME: 20604.761170 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.882723 s ] [ CPU TIME: 20604.817935 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.903748 s ] [ CPU TIME: 20606.306900 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.627956 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.923142 s ] [ CPU TIME: 20607.679091 s ] <<<<< ..
* Energy of state 1 -230.7797029375015
* 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 : 14.628029 GB ] [ VIRT MEM : 20.835815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.962958 s ] [ CPU TIME: 20610.501890 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.835815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.963860 s ] [ CPU TIME: 20610.566732 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.964817 s ] [ CPU TIME: 20610.635300 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.965203 s ] [ CPU TIME: 20610.662947 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.965580 s ] [ CPU TIME: 20610.690146 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7797029375015
* 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 : 14.629623 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.020962 s ] [ CPU TIME: 20613.924974 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 14.629734 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.902784 s ] [ CPU TIME: 20644.430724 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.629734 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.911303 s ] [ CPU TIME: 20645.019675 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 : 14.629845 GB ] [ VIRT MEM : 20.862705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.949641 s ] [ CPU TIME: 20647.691414 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2103518792289935E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.77970294
# PT2 -1.13140069 0.00000000
# rPT2 -0.73772830 0.00000000
#
# E+PT2 -231.91110362 0.00000000
# E+rPT2 -231.51743123 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.779702937502
Variance = 3.68924703670694
PT norm = 0.730498381928604
PT2 = -1.13140068749450
rPT2 = -0.737728296298255
E+PT2 = -231.911103624996 +/- 0.000000000000000E+000
E+rPT2 = -231.517431233800 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 14.629845 GB ] [ VIRT MEM : 20.862705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.951721 s ] [ CPU TIME: 20647.838563 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 = -944.775842337109
Vee = 279.630015504828
Vecp = 0.000000000000000E+000
T = 230.486304920240
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.069546 s ] [ CPU TIME: 20656.149235 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.107871 s ] [ CPU TIME: 20658.853611 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.154500 s ] [ CPU TIME: 20662.112139 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.675976 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.219028 s ] [ CPU TIME: 20666.644419 s ] <<<<< ..
* Energy of state 1 -230.8025186266557
* S^2 of state 1 0.2989184480020253E-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 : 14.676144 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.265917 s ] [ CPU TIME: 20669.963905 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 14.676144 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.266307 s ] [ CPU TIME: 20669.992056 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8025186266557
.. >>>>> [ RES MEM : 14.684196 GB ] [ VIRT MEM : 20.928814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.276066 s ] [ CPU TIME: 20670.692501 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 14.684196 GB ] [ VIRT MEM : 20.928814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.276449 s ] [ CPU TIME: 20670.720141 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 -231.8085160813 0.825E-01 3.6210647476 0.3915417313 9.9684
4 -231.8745991872 0.00 3.6518637876 0.4486734765 9.9685
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.691643 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.277499 s ] [ CPU TIME: 20735.248951 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 14.691643 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.277880 s ] [ CPU TIME: 20735.276125 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 0.2990814899554172E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.80251863
# PT2 -1.07208056 0.00000000
# rPT2 -0.74004293 0.00000000
#
# E+PT2 -231.87459919 0.00000000
# E+rPT2 -231.54256155 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.989184480020253E-002
E = -230.802518626656
Variance = 3.65186378757898
PT norm = 0.669830931303414
PT2 = -1.07208056055443
rPT2 = -0.740042927493769
E+PT2 = -231.874599187210 +/- 0.000000000000000E+000
E+rPT2 = -231.542561554149 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.700387925851
Vee = 279.526969101237
Vecp = 0.000000000000000E+000
T = 230.491081223419
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7377 -223.50779737
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.691792 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.639061 s ] [ CPU TIME: 20753.956123 s ] <<<<< ..
* Energy of state 1 -230.8114610732771
* S^2 of state 1 0.4519534404515010E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.688499 s ] [ CPU TIME: 20757.413591 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.688877 s ] [ CPU TIME: 20757.440713 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8114610732771
.. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.693525 s ] [ CPU TIME: 20757.769413 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.693902 s ] [ CPU TIME: 20757.796263 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 -231.7802941315 0.104 3.6099203164 0.3575299986 10.4125
9 -231.8640132466 0.00 3.6381343881 0.4230530104 10.4127
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.692570 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.134173 s ] [ CPU TIME: 20870.754477 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 14.692570 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.134555 s ] [ CPU TIME: 20870.782043 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 0.4116938139518612E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.81146107
# PT2 -1.05255217 0.00000000
# rPT2 -0.73964369 0.00000000
#
# E+PT2 -231.86401325 0.00000000
# E+rPT2 -231.55110476 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.519534404515010E-003
E = -230.811461073277
Variance = 3.63813438809578
PT norm = 0.650425253474624
PT2 = -1.05255217329037
rPT2 = -0.739643685533490
E+PT2 = -231.864013246567 +/- 0.000000000000000E+000
E+rPT2 = -231.551104758811 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.677725287632
Vee = 279.493614750084
Vecp = 0.000000000000000E+000
T = 230.492830489731
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7400 -247.37841754
-0.7377 -221.94099937
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.692608 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 367.910952 s ] [ CPU TIME: 20887.596035 s ] <<<<< ..
* Energy of state 1 -230.8233590151681
* S^2 of state 1 0.1136459873258348E-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 : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 368.133107 s ] [ CPU TIME: 20903.221238 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 368.133512 s ] [ CPU TIME: 20903.250426 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8233590151681
.. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 368.138149 s ] [ CPU TIME: 20903.582522 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 368.138526 s ] [ CPU TIME: 20903.610288 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 -231.7675850420 0.107 3.5707742929 0.3399051997 11.8863
19 -231.8484325799 0.00 3.6134309229 0.3981639688 11.8866
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.692730 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.051476 s ] [ CPU TIME: 21120.548143 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 14.692730 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.051856 s ] [ CPU TIME: 21120.574039 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 0.5619895494703403E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.82335902
# PT2 -1.02507356 0.00000000
# rPT2 -0.73315690 0.00000000
#
# E+PT2 -231.84843258 0.00000000
# E+rPT2 -231.55651592 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.136459873258348E-002
E = -230.823359015168
Variance = 3.61343092287548
PT norm = 0.631002352459296
PT2 = -1.02507356472284
rPT2 = -0.733156902617012
E+PT2 = -231.848432579891 +/- 0.000000000000000E+000
E+rPT2 = -231.556515917785 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.717290721053
Vee = 279.492813667376
Vecp = 0.000000000000000E+000
T = 230.521299063969
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7396 -232.16810237
-0.7400 -232.65746390
-0.7377 -232.71770130
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.694206 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.107176 s ] [ CPU TIME: 21124.229613 s ] <<<<< ..
* Energy of state 1 -230.8345253168610
* S^2 of state 1 0.1309536377069451E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 22
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.154391 s ] [ CPU TIME: 21127.444605 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.154772 s ] [ CPU TIME: 21127.471871 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8345253168610
.. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.159642 s ] [ CPU TIME: 21127.816367 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.160019 s ] [ CPU TIME: 21127.843189 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 -231.7216688048 0.147 3.4798473602 0.3077794271 13.5681
39 -231.8360591993 0.00 3.5895537856 0.3786481047 14.1661
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.694786 GB ] [ VIRT MEM : 20.935696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.381703 s ] [ CPU TIME: 21608.079685 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 14.694786 GB ] [ VIRT MEM : 20.935696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.382092 s ] [ CPU TIME: 21608.103063 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 0.7016966048215804E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.83452532
# PT2 -1.00153388 0.00000000
# rPT2 -0.72646086 0.00000000
#
# E+PT2 -231.83605920 0.00000000
# E+rPT2 -231.56098617 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.309536377069451E-002
E = -230.834525316861
Variance = 3.58955378564646
PT norm = 0.615343891397347
PT2 = -1.00153388241284
rPT2 = -0.726460856119109
E+PT2 = -231.836059199274 +/- 0.000000000000000E+000
E+rPT2 = -231.560986172980 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.759113834344
Vee = 279.499289288160
Vecp = 0.000000000000000E+000
T = 230.545480254783
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7332 -232.04596868
-0.7396 -232.10537725
-0.7400 -232.36560068
-0.7377 -232.78168222
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.696018 GB ] [ VIRT MEM : 20.936115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.445417 s ] [ CPU TIME: 21611.903118 s ] <<<<< ..
* Energy of state 1 -230.8453644085481
* S^2 of state 1 0.1287404408429870E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 38
* Number of unique alpha determinants 38
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.494587 s ] [ CPU TIME: 21614.907538 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.494966 s ] [ CPU TIME: 21614.931572 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8453644085481
.. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.499973 s ] [ CPU TIME: 21615.245766 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.500359 s ] [ CPU TIME: 21615.270101 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 -231.7365743196 0.118 3.6173079840 0.2990408478 18.8756
71 -231.8081604519 0.110E-01 3.5509497831 0.3523952458 25.2108
77 -231.8259355057 0.00 3.5652991197 0.3633703393 26.0693
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.705315 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.624624 s ] [ CPU TIME: 22898.078488 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 14.705315 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.625011 s ] [ CPU TIME: 22898.103260 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 0.8365720156947727E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.84536441
# PT2 -0.98057110 0.00000000
# rPT2 -0.71922578 0.00000000
#
# E+PT2 -231.82593551 0.00000000
# E+rPT2 -231.56459019 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.287404408429870E-002
E = -230.845364408548
Variance = 3.56529911968583
PT norm = 0.602802073075135
PT2 = -0.980571097192032
rPT2 = -0.719225781083695
E+PT2 = -231.825935505740 +/- 0.000000000000000E+000
E+rPT2 = -231.564590189632 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.798288450777
Vee = 279.509561984536
Vecp = 0.000000000000000E+000
T = 230.563543083153
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7265 -231.92285900
-0.7332 -231.98084713
-0.7396 -232.03933793
-0.7400 -232.20772281
-0.7377 -232.54404790
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.705853 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.690425 s ] [ CPU TIME: 22902.305219 s ] <<<<< ..
* Energy of state 1 -230.8597141126068
* S^2 of state 1 0.2019853191988677E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 68
* Number of unique alpha determinants 68
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.745962 s ] [ CPU TIME: 22905.976135 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.746369 s ] [ CPU TIME: 22906.004535 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8597141126068
.. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.751339 s ] [ CPU TIME: 22906.351259 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.751722 s ] [ CPU TIME: 22906.378384 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 -231.6907857969 0.156 3.4992067917 0.2711934331 23.6921
68 -231.8019947045 0.923E-02 3.5320774275 0.3369913756 31.7178
80 -231.8053790114 0.788E-02 3.5334613018 0.3391871395 33.1951
117 -231.8117414815 0.545E-02 3.5281093404 0.3442636805 34.3722
130 -231.8124645399 0.494E-02 3.5282594215 0.3446701351 35.5920
137 -231.8131304920 0.469E-02 3.5276604929 0.3452102004 37.2350
140 -231.8133955138 0.460E-02 3.5274221437 0.3454251244 41.6593
151 -231.8127580443 0.450E-02 3.5266492148 0.3450155139 42.9423
154 -231.8144189513 0.00 3.5329846619 0.3452044997 42.9722
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.706017 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.750347 s ] [ CPU TIME: 25494.098759 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 14.706017 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.750722 s ] [ CPU TIME: 25494.123271 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 0.1013157507018420
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.85971411
# PT2 -0.95470484 0.00000000
# rPT2 -0.70970982 0.00000000
#
# E+PT2 -231.81441895 0.00000000
# E+rPT2 -231.56942393 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.019853191988677E-002
E = -230.859714112607
Variance = 3.53298466186840
PT norm = 0.587541062109111
PT2 = -0.954704838740675
rPT2 = -0.709709816595858
E+PT2 = -231.814418951347 +/- 0.000000000000000E+000
E+rPT2 = -231.569423929203 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.790803778856
Vee = 279.479538019847
Vecp = 0.000000000000000E+000
T = 230.571732671863
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7192 -231.92992889
-0.7265 -231.92705855
-0.7332 -231.95516368
-0.7396 -231.99669642
-0.7400 -232.10790968
-0.7377 -232.35091477
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.715797 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.028411 s ] [ CPU TIME: 25513.189103 s ] <<<<< ..
* Energy of state 1 -230.8779690100231
* S^2 of state 1 0.2117144993896382E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 116
* Number of unique alpha determinants 116
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.121249 s ] [ CPU TIME: 25533.304682 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.121631 s ] [ CPU TIME: 25533.332085 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8779690100231
.. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.127046 s ] [ CPU TIME: 25533.715098 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.127431 s ] [ CPU TIME: 25533.742475 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 -231.6845055736 0.144 3.4570552972 0.2553171413 29.5545
68 -231.7882216186 0.909E-02 3.5009387785 0.3143968440 32.4738
74 -231.7899078766 0.837E-02 3.5019673844 0.3152695032 33.5132
82 -231.7918310346 0.758E-02 3.4984394483 0.3168897106 34.9575
91 -231.7935904072 0.684E-02 3.4952119682 0.3183719333 36.2285
125 -231.7973911595 0.503E-02 3.4906758891 0.3212406888 38.5984
133 -231.7981267437 0.474E-02 3.4891799583 0.3218804446 39.8164
136 -231.7983802768 0.463E-02 3.4886643571 0.3221009487 41.2538
139 -231.7986228661 0.453E-02 3.4881710121 0.3223119346 45.9996
140 -231.7987014188 0.450E-02 3.4880112623 0.3223802538 48.0484
142 -231.7988552051 0.444E-02 3.4876985127 0.3225140056 51.0707
174 -231.8014471720 0.368E-02 3.4944776132 0.3235186293 52.2715
202 -231.8010771413 0.338E-02 3.4929920814 0.3233443004 54.8034
205 -231.8012021623 0.333E-02 3.4925942369 0.3234691637 56.5677
211 -231.7996628250 0.345E-02 3.4927626513 0.3223357385 62.5867
212 -231.7997097940 0.344E-02 3.4926354975 0.3223807427 64.7256
223 -231.7984281309 0.370E-02 3.4897759413 0.3218346889 66.0924
232 -231.7988652482 0.356E-02 3.4903745437 0.3220329029 69.1679
274 -231.7990822373 0.337E-02 3.4907363412 0.3221394549 70.7845
282 -231.7993206587 0.327E-02 3.4919999128 0.3221398914 72.0034
283 -231.7993570530 0.326E-02 3.4919073550 0.3221742968 76.0687
295 -231.7991591436 0.332E-02 3.4932329032 0.3219436638 77.1956
307 -231.7996103698 0.320E-02 3.4968627142 0.3218478457 78.3722
313 -231.8021303786 0.00 3.4938840627 0.3236561841 79.1414
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.716000 GB ] [ VIRT MEM : 20.945389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.313141 s ] [ CPU TIME: 30775.868106 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 14.716000 GB ] [ VIRT MEM : 20.945389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.313538 s ] [ CPU TIME: 30775.893771 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 0.1233793998619995
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.87796901
# PT2 -0.92416137 0.00000000
# rPT2 -0.69818838 0.00000000
#
# E+PT2 -231.80213038 0.00000000
# E+rPT2 -231.57615739 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.117144993896382E-002
E = -230.877969010023
Variance = 3.49388406268164
PT norm = 0.568907887161652
PT2 = -0.924161368613465
rPT2 = -0.698188381342754
E+PT2 = -231.802130378637 +/- 0.000000000000000E+000
E+rPT2 = -231.576157391366 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.768188721745
Vee = 279.438594694991
Vecp = 0.000000000000000E+000
T = 230.571806042191
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7097 -231.98419901
-0.7192 -231.96076741
-0.7265 -231.94995515
-0.7332 -231.96005336
-0.7396 -231.98438918
-0.7400 -232.05820702
-0.7377 -232.23150812
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.570355 s ] [ CPU TIME: 30793.518788 s ] <<<<< ..
* Energy of state 1 -230.9033466619598
* S^2 of state 1 0.2873943833914438E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 203
* Number of unique alpha determinants 202
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 550.100722 s ] [ CPU TIME: 30823.580668 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 550.101110 s ] [ CPU TIME: 30823.608218 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9033466619598
.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 550.106612 s ] [ CPU TIME: 30823.991836 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 550.106995 s ] [ CPU TIME: 30824.018839 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 -231.6526910817 0.160 3.4368422280 0.2262256879 43.4167
135 -231.7804555626 0.536E-02 3.4118067857 0.2961557943 44.7856
136 -231.7805321166 0.532E-02 3.4116710959 0.2962170556 47.2917
139 -231.7807551696 0.521E-02 3.4112757406 0.2963955508 48.9940
141 -231.7808985985 0.513E-02 3.4110215169 0.2965103279 50.6267
142 -231.7809687978 0.510E-02 3.4108970905 0.2965665040 54.0937
178 -231.7838384142 0.421E-02 3.4210914650 0.2973044878 57.0486
191 -231.7841846317 0.392E-02 3.4247997772 0.2972219666 60.4037
199 -231.7844019059 0.377E-02 3.4263720665 0.2971848318 61.5797
207 -231.7839137063 0.369E-02 3.4264916349 0.2968328710 63.3247
208 -231.7841966595 0.368E-02 3.4313082045 0.2965310336 64.8877
211 -231.7842914971 0.363E-02 3.4307685566 0.2966441564 66.0037
212 -231.7843225132 0.361E-02 3.4305920680 0.2966811525 67.1690
214 -231.7843836757 0.358E-02 3.4302440390 0.2967541075 68.6249
219 -231.7845316947 0.350E-02 3.4294017771 0.2969306651 69.7287
222 -231.7838779351 0.352E-02 3.4316913968 0.2963425030 71.2637
244 -231.7855452996 0.338E-02 3.4320127286 0.2974060032 73.9837
256 -231.7858909234 0.322E-02 3.4327299948 0.2975354709 75.3551
272 -231.7872923504 0.310E-02 3.4383835474 0.2978568188 77.7907
273 -231.7862907494 0.324E-02 3.4379352472 0.2972438650 78.9407
276 -231.7862619034 0.321E-02 3.4400521812 0.2970130909 80.5875
279 -231.7863114196 0.318E-02 3.4395500392 0.2970934591 82.4767
282 -231.7863598822 0.314E-02 3.4390585810 0.2971721174 83.6485
286 -231.7864229175 0.310E-02 3.4384193416 0.2972744281 85.0567
294 -231.7859993079 0.306E-02 3.4380386222 0.2970169459 86.1907
301 -231.7844248310 0.336E-02 3.4391813483 0.2959672065 87.2750
316 -231.7850909967 0.322E-02 3.4387998424 0.2964563867 89.7217
332 -231.7853309369 0.306E-02 3.4382993536 0.2966321120 91.2641
340 -231.7854316677 0.299E-02 3.4392206641 0.2965903417 93.3277
345 -231.7857900084 0.296E-02 3.4401251258 0.2967407713 94.7510
346 -231.7858046816 0.296E-02 3.4399899461 0.2967631602 95.8947
349 -231.7858481964 0.293E-02 3.4395890552 0.2968295571 98.5678
350 -231.7858625355 0.292E-02 3.4394569521 0.2968514365 100.2496
357 -231.7854157078 0.291E-02 3.4388115317 0.2966031264 101.3048
364 -231.7851596882 0.288E-02 3.4392763676 0.2963955426 102.3739
380 -231.7848838607 0.279E-02 3.4398404822 0.2961590222 103.7907
397 -231.7847744947 0.270E-02 3.4385947088 0.2961929989 105.2041
399 -231.7848050331 0.269E-02 3.4383679332 0.2962345745 106.3827
404 -231.7855064908 0.273E-02 3.4400926252 0.2965354942 107.5475
412 -231.7849534938 0.275E-02 3.4395955719 0.2962466295 109.0447
414 -231.7857630540 0.281E-02 3.4427379299 0.2964823372 111.6348
416 -231.7857875917 0.279E-02 3.4425005022 0.2965208227 112.7729
418 -231.7858118947 0.278E-02 3.4422653465 0.2965589400 115.2357
420 -231.7858359662 0.277E-02 3.4420324304 0.2965966943 117.1258
440 -231.7861206008 0.264E-02 3.4412914032 0.2968375592 118.7017
451 -231.7862363643 0.258E-02 3.4401221730 0.2970241390 120.1050
463 -231.7865479965 0.252E-02 3.4419840971 0.2970344938 121.8515
474 -231.7868884717 0.248E-02 3.4420514546 0.2972639459 122.9920
477 -231.7869134933 0.246E-02 3.4417451748 0.2973093760 124.0273
484 -231.7872059543 0.244E-02 3.4422165062 0.2974685180 125.3097
486 -231.7871838380 0.243E-02 3.4431359347 0.2973559604 127.3645
488 -231.7871989325 0.242E-02 3.4429319061 0.2973851873 129.1631
490 -231.7872139038 0.241E-02 3.4427295431 0.2974141757 130.4501
491 -231.7872213438 0.240E-02 3.4426289798 0.2974285813 131.5297
496 -231.7872580934 0.238E-02 3.4421322458 0.2974997381 132.6275
503 -231.7880378518 0.241E-02 3.4444130914 0.2978098772 133.7061
525 -231.7876190768 0.243E-02 3.4419023817 0.2977514637 135.0066
534 -231.7873854884 0.240E-02 3.4428449812 0.2974936528 136.3957
536 -231.7867697773 0.247E-02 3.4420744081 0.2971638484 137.4717
540 -231.7868001264 0.245E-02 3.4417135085 0.2972180964 138.5628
547 -231.7868521693 0.242E-02 3.4410946351 0.2973111214 140.0659
555 -231.7872890098 0.240E-02 3.4424033095 0.2974851790 141.2160
558 -231.7873082458 0.239E-02 3.4421395979 0.2975228250 145.6615
559 -231.7875183279 0.239E-02 3.4430664016 0.2975831891 147.2536
573 -231.7872978414 0.235E-02 3.4420373124 0.2975204194 149.0511
596 -231.7873870501 0.230E-02 3.4432037342 0.2974603386 150.0681
605 -231.7874388166 0.226E-02 3.4424621525 0.2975648724 151.2657
610 -231.7874669157 0.224E-02 3.4420596182 0.2976216139 152.3710
620 -231.7878609939 0.222E-02 3.4430615233 0.2977955647 153.3800
627 -231.7878741681 0.220E-02 3.4434012637 0.2977583535 154.4514
629 -231.7869513112 0.00 3.4369353347 0.2976427966 157.1165
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.729031 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.251496 s ] [ CPU TIME: 41601.140994 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 14.729031 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.251876 s ] [ CPU TIME: 41601.164941 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 0.1536759567257126
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.90334666
# PT2 -0.88360465 0.00000000
# rPT2 -0.68093057 0.00000000
#
# E+PT2 -231.78695131 0.00000000
# E+rPT2 -231.58427723 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.873943833914438E-002
E = -230.903346661960
Variance = 3.43693533472917
PT norm = 0.545566491430256
PT2 = -0.883604649240632
rPT2 = -0.680930570088463
E+PT2 = -231.786951311200 +/- 0.000000000000000E+000
E+rPT2 = -231.584277232048 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.732724234958
Vee = 279.374109998756
Vecp = 0.000000000000000E+000
T = 230.575448599703
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6982 -231.90465666
-0.7097 -231.93347833
-0.7192 -231.93737384
-0.7265 -231.93693541
-0.7332 -231.94497038
-0.7396 -231.96193067
-0.7400 -232.01052650
=========== ===================
* Number of unique alpha determinants 390
* Number of unique beta determinants 390
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.364542 s ] [ CPU TIME: 41608.426265 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.365678 s ] [ CPU TIME: 41608.502363 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.366999 s ] [ CPU TIME: 41608.590593 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.367793 s ] [ CPU TIME: 41608.643570 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.368160 s ] [ CPU TIME: 41608.667940 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) 0.3603484481573105E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.9034513178 0.028772 0.198E-01
2 -230.9367089743 0.034328 0.150E-02
3 -230.9370668810 0.033741 0.487E-04
4 -230.9371075903 0.034326 0.114E-05
5 -230.9371090144 0.034290 0.380E-07
6 -230.9371090612 0.034282 0.134E-08
7 -230.9371090630 0.034283 0.345E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.730194 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.469126 s ] [ CPU TIME: 41615.415725 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.730194 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.469839 s ] [ CPU TIME: 41615.464324 s ] <<<<< ..
* Energy of state 1 -230.9371090629882
* S^2 of state 1 0.3428312888719911E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.568812 s ] [ CPU TIME: 41620.566318 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.569199 s ] [ CPU TIME: 41620.592373 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 57
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9371090629882
.. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.580736 s ] [ CPU TIME: 41621.360409 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.581111 s ] [ CPU TIME: 41621.385686 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 57
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6788322925567628E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7707499223 0.588E-03 3.3644941932 0.2669088599 77.9976
5 -231.7710119880 0.301E-03 3.3657763708 0.2669716573 89.9845
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.731003 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801.850599 s ] [ CPU TIME: 47947.659098 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 14.731003 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801.850980 s ] [ CPU TIME: 47947.683222 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 57
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1929961473318369
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.93710906
# PT2 -0.83390293 0.00030147
# rPT2 -0.65818594 0.00023794
#
# E+PT2 -231.77101199 0.00030147
# E+rPT2 -231.59529500 0.00023794
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.428312888719911E-002
E = -230.937109062988
Variance = 3.36577637080642
PT norm = 0.516693000976684
PT2 = -0.833902925053392
rPT2 = -0.658185935159707
E+PT2 = -231.771011988042 +/- 3.014682277508920E-004
E+rPT2 = -231.595294998148 +/- 2.379439398062501E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.710950751734
Vee = 279.298271393517
Vecp = 0.000000000000000E+000
T = 230.595751320689
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6809 -231.91412793
-0.6982 -231.91034339
-0.7097 -231.92224871
-0.7192 -231.92654820
-0.7265 -231.92805132
-0.7332 -231.93389991
-0.7396 -231.94544658
=========== ===================
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ RES MEM : 14.731327 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801.924410 s ] [ CPU TIME: 47952.322888 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) 0.6537728011608124E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.9371212359 0.034226 0.218E-01
2 -230.9773362703 0.043888 0.207E-02
3 -230.9778824505 0.042910 0.584E-04
4 -230.9779456522 0.043639 0.192E-05
5 -230.9779483497 0.043633 0.759E-07
6 -230.9779484501 0.043634 0.230E-08
7 -230.9779484535 0.043633 0.588E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.731476 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801.999108 s ] [ CPU TIME: 47957.394345 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.731476 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801.999520 s ] [ CPU TIME: 47957.423860 s ] <<<<< ..
* Energy of state 1 -230.9779484535161
* S^2 of state 1 0.4363327944042225E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 802.138665 s ] [ CPU TIME: 47964.058864 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 802.139053 s ] [ CPU TIME: 47964.086645 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 73
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9779484535161
.. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 802.149200 s ] [ CPU TIME: 47964.803151 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 802.149586 s ] [ CPU TIME: 47964.830715 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 73
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9834058284759521E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7546856394 0.105E-02 3.2716906600 0.2348388243 140.7898
7 -231.7553494879 0.500E-03 3.2752794227 0.2349747422 144.4148
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.787785 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.233273 s ] [ CPU TIME: 58419.148772 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 14.787785 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.233662 s ] [ CPU TIME: 58419.173747 s ] <<<<< ..
* Number of selectors 2560
* 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 0.2395042086615218
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.97794845
# PT2 -0.77740103 0.00050040
# rPT2 -0.62948740 0.00040519
#
# E+PT2 -231.75534949 0.00050040
# E+rPT2 -231.60743585 0.00040519
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.363327944042225E-002
E = -230.977948453516
Variance = 3.27527942273172
PT norm = 0.484741933617599
PT2 = -0.777401034346233
rPT2 = -0.629487395796247
E+PT2 = -231.755349487862 +/- 5.003981711130767E-004
E+rPT2 = -231.607435849312 +/- 4.051889921397838E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.678058756244
Vee = 279.214123641218
Vecp = 0.000000000000000E+000
T = 230.606167686970
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6582 -231.87373905
-0.6809 -231.89031423
-0.6982 -231.89536859
-0.7097 -231.90468669
-0.7192 -231.90984599
-0.7265 -231.91279581
-0.7332 -231.91793985
=========== ===================
* Number of unique alpha determinants 1141
* Number of unique beta determinants 1142
.. >>>>> [ RES MEM : 14.788593 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.326913 s ] [ CPU TIME: 58425.151936 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) 0.1212784275412560E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.9779916222 0.043661 0.245E-01
2 -231.0278373676 0.047104 0.170E-02
3 -231.0284068561 0.045796 0.617E-04
4 -231.0284732382 0.046489 0.222E-05
5 -231.0284764466 0.046518 0.134E-06
6 -231.0284766156 0.046505 0.474E-08
7 -231.0284766226 0.046505 0.138E-09
8 -231.0284766228 0.046505 0.271E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.795517 GB ] [ VIRT MEM : 21.006577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.464318 s ] [ CPU TIME: 58434.680348 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.794201 GB ] [ VIRT MEM : 21.004276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 957.464906 s ] [ CPU TIME: 58434.722047 s ] <<<<< ..
* Energy of state 1 -231.0284766227665
* S^2 of state 1 0.4650455952954469E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.794197 GB ] [ VIRT MEM : 21.004322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 959.193159 s ] [ CPU TIME: 58456.139666 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 14.794197 GB ] [ VIRT MEM : 21.004322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 959.193558 s ] [ CPU TIME: 58456.168548 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 91
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0284766227665
.. >>>>> [ RES MEM : 14.794022 GB ] [ VIRT MEM : 21.006474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 959.204483 s ] [ CPU TIME: 58456.930088 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 14.794022 GB ] [ VIRT MEM : 21.006474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 959.204878 s ] [ CPU TIME: 58456.957911 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 91
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1592548727989197
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7420565459 0.101E-02 3.1650274552 0.2014108193 288.5676
13 -231.7416474982 0.289E-03 3.1627641501 0.2013554895 292.9928
14 -231.7417697387 0.295E-03 3.1633447300 0.2013840029 304.3536
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.940746 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1263.595694 s ] [ CPU TIME: 80289.553460 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 14.940746 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1263.596091 s ] [ CPU TIME: 80289.582331 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 91
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2952803913029570
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.02847662
# PT2 -0.71329312 0.00029516
# rPT2 -0.59372616 0.00024568
#
# E+PT2 -231.74176974 0.00029516
# E+rPT2 -231.62220279 0.00024568
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.650455952954469E-002
E = -231.028476622766
Variance = 3.16334472996741
PT norm = 0.448758290010003
PT2 = -0.713293115961401
rPT2 = -0.593726164380146
E+PT2 = -231.741769738728 +/- 2.951618401568514E-004
E+rPT2 = -231.622202787147 +/- 2.456848430276963E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.759703377400
Vee = 279.197140081013
Vecp = 0.000000000000000E+000
T = 230.654267699081
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6295 -231.86737100
-0.6582 -231.86998478
-0.6809 -231.87922361
-0.6982 -231.88437817
-0.7097 -231.89145014
-0.7192 -231.89615632
-0.7265 -231.89931334
=========== ===================
* Number of unique alpha determinants 1962
* Number of unique beta determinants 1962
.. >>>>> [ RES MEM : 14.942505 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1263.696745 s ] [ CPU TIME: 80296.689766 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) 0.2266005799174309E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.0285068536 0.046517 0.259E-01
2 -231.0896397667 0.049636 0.176E-02
3 -231.0903444306 0.048163 0.624E-04
4 -231.0904217738 0.048697 0.213E-05
5 -231.0904252809 0.048682 0.107E-06
6 -231.0904254553 0.048676 0.324E-08
7 -231.0904254608 0.048678 0.878E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.953392 GB ] [ VIRT MEM : 21.149292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1263.929042 s ] [ CPU TIME: 80313.374168 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.950966 GB ] [ VIRT MEM : 21.144703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1263.929830 s ] [ CPU TIME: 80313.431261 s ] <<<<< ..
* Energy of state 1 -231.0904254608141
* S^2 of state 1 0.4867818463235948E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.945786 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.649248 s ] [ CPU TIME: 80342.168243 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 14.945786 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.649661 s ] [ CPU TIME: 80342.198379 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.0904254608141
.. >>>>> [ RES MEM : 14.947758 GB ] [ VIRT MEM : 21.140888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.661890 s ] [ CPU TIME: 80343.076046 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 14.947758 GB ] [ VIRT MEM : 21.140888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.662308 s ] [ CPU TIME: 80343.106144 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10743
* Number of fragmented tasks 503
* Number of threads for PT2 72
* Memory (Gb) 0.2811194241046905
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7319926399 0.844E-03 3.0146436990 0.1681618946 279.8091
7 -231.7308576196 0.553E-03 3.0088010670 0.1678873484 301.6087
9 -231.7314187782 0.552E-03 3.0118614403 0.1680035358 342.9021
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.139336 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1624.617900 s ] [ CPU TIME: 104946.069289 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 15.139336 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1624.618321 s ] [ CPU TIME: 104946.099335 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 0.3614615088796458
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.09042546
# PT2 -0.64114130 0.00054007
# rPT2 -0.54890572 0.00046237
#
# E+PT2 -231.73156676 0.00054007
# E+rPT2 -231.63933118 0.00046237
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.867818463235948E-002
E = -231.090425460814
Variance = 3.01253238818594
PT norm = 0.409921165883213
PT2 = -0.641141296081175
rPT2 = -0.548905723926155
E+PT2 = -231.731566756895 +/- 5.400689306571093E-004
E+rPT2 = -231.639331184740 +/- 4.623737843191924E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.704291336091
Vee = 279.060433851865
Vecp = 0.000000000000000E+000
T = 230.673613048872
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5937 -231.84909877
-0.6295 -231.85646477
-0.6582 -231.86092509
-0.6809 -231.86788430
-0.6982 -231.87274215
-0.7097 -231.87842662
-0.7192 -231.88261378
=========== ===================
* Number of unique alpha determinants 3335
* Number of unique beta determinants 3335
.. >>>>> [ RES MEM : 15.142372 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1624.855912 s ] [ CPU TIME: 104962.895606 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) 0.4250603914260864E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.0904354930 0.048664 0.264E-01
2 -231.1611224775 0.051028 0.165E-02
3 -231.1619018836 0.049407 0.561E-04
4 -231.1619813792 0.049875 0.168E-05
5 -231.1619844102 0.049872 0.991E-07
6 -231.1619845731 0.049862 0.317E-08
7 -231.1619845789 0.049864 0.786E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.161816 GB ] [ VIRT MEM : 21.331047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1625.547968 s ] [ CPU TIME: 105012.584030 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.145348 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1625.550398 s ] [ CPU TIME: 105012.759084 s ] <<<<< ..
* Energy of state 1 -231.1619845789137
* S^2 of state 1 0.4986367235871642E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.147823 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1626.252666 s ] [ CPU TIME: 105042.999413 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 15.147823 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1626.253099 s ] [ CPU TIME: 105043.030851 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.1619845789137
.. >>>>> [ RES MEM : 15.153683 GB ] [ VIRT MEM : 21.314022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1626.270173 s ] [ CPU TIME: 105044.255692 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 15.153683 GB ] [ VIRT MEM : 21.314022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1626.270609 s ] [ CPU TIME: 105044.287700 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21924
* Number of fragmented tasks 722
* Number of threads for PT2 72
* Memory (Gb) 0.5248112142086029
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7247484401 0.531E-03 2.8237581546 0.1358404821 369.2165
9 -231.7240256633 0.544E-03 2.8218758985 0.1356386240 378.7801
11 -231.7239569520 0.541E-03 2.8214009892 0.1356325250 408.1214
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.524757 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2081.338251 s ] [ CPU TIME: 137694.889164 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 15.524757 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2081.338684 s ] [ CPU TIME: 137694.920640 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 0.4358295278293893
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.16198458
# PT2 -0.56197237 0.00054149
# rPT2 -0.49485407 0.00047682
#
# E+PT2 -231.72395695 0.00054149
# E+rPT2 -231.65683865 0.00047682
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.986367235871642E-002
E = -231.161984578914
Variance = 2.82140098924595
PT norm = 0.368283213033700
PT2 = -0.561972373045234
rPT2 = -0.494854066498346
E+PT2 = -231.723956951959 +/- 5.414868617338617E-004
E+rPT2 = -231.656838645412 +/- 4.768152107414370E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.697409385579
Vee = 278.947894041983
Vecp = 0.000000000000000E+000
T = 230.707711790143
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5489 -231.81712306
-0.5937 -231.83017758
-0.6295 -231.83925411
-0.6582 -231.84540900
-0.6809 -231.85201982
-0.6982 -231.85701682
-0.7097 -231.86210945
=========== ===================
* Number of unique alpha determinants 5769
* Number of unique beta determinants 5769
.. >>>>> [ RES MEM : 15.532085 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2081.891150 s ] [ CPU TIME: 137734.042236 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) 0.8077419549226761E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.1619858661 0.049864 0.260E-01
2 -231.2413709113 0.046156 0.154E-02
3 -231.2422206106 0.044406 0.539E-04
4 -231.2423066862 0.044546 0.120E-05
5 -231.2423089974 0.044507 0.498E-07
6 -231.2423090883 0.044500 0.152E-08
7 -231.2423090913 0.044501 0.505E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.565060 GB ] [ VIRT MEM : 21.669312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2084.309283 s ] [ CPU TIME: 137907.701929 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.550537 GB ] [ VIRT MEM : 21.641472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2084.311710 s ] [ CPU TIME: 137907.876581 s ] <<<<< ..
* Energy of state 1 -231.2423090912785
* S^2 of state 1 0.4450105338018913E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.535999 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2085.328333 s ] [ CPU TIME: 137947.572443 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 15.535999 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2085.328818 s ] [ CPU TIME: 137947.607864 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.2423090912785
.. >>>>> [ RES MEM : 15.547523 GB ] [ VIRT MEM : 21.635143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2085.353635 s ] [ CPU TIME: 137949.389126 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 15.547523 GB ] [ VIRT MEM : 21.635143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2085.354113 s ] [ CPU TIME: 137949.423972 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 57935
* Number of fragmented tasks 13849
* Number of threads for PT2 72
* Memory (Gb) 1.012194794416428
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7245277855 0.150E-02 2.6060307234 0.1063633113 449.4809
8 -231.7220985022 0.989E-03 2.5925691714 0.1058284952 495.1139
12 -231.7214977744 0.942E-03 2.5886092668 0.1057220374 566.5625
13 -231.7215648950 0.868E-03 2.5888482975 0.1057359268 614.5912
15 -231.7214118639 0.705E-03 2.5889744478 0.1056731785 636.1117
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.282921 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2721.679491 s ] [ CPU TIME: 183601.931716 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 16.282921 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2721.679968 s ] [ CPU TIME: 183601.966015 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 0.5164696760228110
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.24230909
# PT2 -0.47884541 0.00070906
# rPT2 -0.43310210 0.00064132
#
# E+PT2 -231.72115450 0.00070906
# E+rPT2 -231.67541120 0.00064132
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.450105338018913E-002
E = -231.242309091279
Variance = 2.58771147535243
PT norm = 0.324988962303448
PT2 = -0.478845406665644
rPT2 = -0.433102104153868
E+PT2 = -231.721154497944 +/- 7.090556311021245E-004
E+rPT2 = -231.675411195432 +/- 6.413207300679155E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.740751925222
Vee = 278.842368104876
Vecp = 0.000000000000000E+000
T = 230.776255754528
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4949 -231.80567119
-0.5489 -231.81044619
-0.5937 -231.81890418
-0.6295 -231.82633511
-0.6582 -231.83208848
-0.6809 -231.83786401
-0.6982 -231.84247404
=========== ===================
* Number of unique alpha determinants 10367
* Number of unique beta determinants 10366
.. >>>>> [ RES MEM : 16.294209 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2723.008935 s ] [ CPU TIME: 183697.255060 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) 0.1560783684253693
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.2423098254 0.044502 0.239E-01
2 -231.3265996294 0.037294 0.137E-02
3 -231.3274607817 0.035918 0.468E-04
4 -231.3275454794 0.035960 0.102E-05
5 -231.3275476959 0.035927 0.425E-07
6 -231.3275477792 0.035920 0.147E-08
7 -231.3275477822 0.035920 0.491E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.370739 GB ] [ VIRT MEM : 22.368465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2731.731855 s ] [ CPU TIME: 184323.710757 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.341518 GB ] [ VIRT MEM : 22.312794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2731.735914 s ] [ CPU TIME: 184324.002760 s ] <<<<< ..
* Energy of state 1 -231.3275477821930
* S^2 of state 1 0.3592012625569080E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.299896 GB ] [ VIRT MEM : 22.268322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2733.494092 s ] [ CPU TIME: 184380.142985 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 16.299896 GB ] [ VIRT MEM : 22.268322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2733.494690 s ] [ CPU TIME: 184380.186287 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.3275477821930
.. >>>>> [ RES MEM : 16.324089 GB ] [ VIRT MEM : 22.291267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2733.538514 s ] [ CPU TIME: 184383.332994 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 16.324089 GB ] [ VIRT MEM : 22.291267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2733.539092 s ] [ CPU TIME: 184383.374884 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 138204
* Number of fragmented tasks 23789
* Number of threads for PT2 72
* Memory (Gb) 1.986961954832077
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7226552041 0.551E-03 2.3066816929 0.0794747584 547.1449
8 -231.7240414703 0.609E-03 2.3158085649 0.0796410796 577.3935
9 -231.7239592334 0.541E-03 2.3156231136 0.0796082651 635.5716
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.032249 GB ] [ VIRT MEM : 22.761818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3369.536526 s ] [ CPU TIME: 229998.436664 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 17.032249 GB ] [ VIRT MEM : 22.761818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3369.537105 s ] [ CPU TIME: 229998.477612 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 0.5986804624613298
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.32754778
# PT2 -0.39647452 0.00048636
# rPT2 -0.36724238 0.00045050
#
# E+PT2 -231.72402230 0.00048636
# E+rPT2 -231.69479017 0.00045050
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.592012625569080E-002
E = -231.327547782193
Variance = 2.31676351681726
PT norm = 0.282132975737321
PT2 = -0.396474515375428
rPT2 = -0.367242383051614
E+PT2 = -231.724022297568 +/- 4.863591819671611E-004
E+rPT2 = -231.694790165245 +/- 4.504998381435018E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.905550898375
Vee = 278.806116645912
Vecp = 0.000000000000000E+000
T = 230.892067495730
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4331 -231.80284983
-0.4949 -231.80406163
-0.5489 -231.80699332
-0.5937 -231.81252684
-0.6295 -231.81805254
-0.6582 -231.82273431
-0.6809 -231.82742462
=========== ===================
* Number of unique beta determinants 19276
* Number of unique alpha determinants 19277
.. >>>>> [ RES MEM : 17.024704 GB ] [ VIRT MEM : 22.750076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3374.866075 s ] [ CPU TIME: 230379.636773 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) 0.3053815588355064
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3275498550 0.035919 0.202E-01
2 -231.4101068289 0.025752 0.108E-02
3 -231.4108893855 0.024771 0.420E-04
4 -231.4109721450 0.024716 0.946E-06
5 -231.4109743513 0.024684 0.425E-07
6 -231.4109744384 0.024677 0.172E-08
7 -231.4109744421 0.024677 0.594E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.188595 GB ] [ VIRT MEM : 22.968754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3410.616288 s ] [ CPU TIME: 232931.236171 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.130230 GB ] [ VIRT MEM : 22.857906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3410.624607 s ] [ CPU TIME: 232931.834433 s ] <<<<< ..
* Energy of state 1 -231.4109744420689
* S^2 of state 1 0.2467651947380444E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.063885 GB ] [ VIRT MEM : 22.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3413.849984 s ] [ CPU TIME: 233008.510234 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 17.063885 GB ] [ VIRT MEM : 22.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3413.850799 s ] [ CPU TIME: 233008.569053 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.4109744420689
.. >>>>> [ RES MEM : 17.084152 GB ] [ VIRT MEM : 22.806137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3413.951949 s ] [ CPU TIME: 233015.833382 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 17.084152 GB ] [ VIRT MEM : 22.806137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3413.952753 s ] [ CPU TIME: 233015.891524 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 304293
* Number of fragmented tasks 38411
* Number of threads for PT2 72
* Memory (Gb) 3.936496275663376
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7284921017 0.170E-02 2.0052927861 0.0582740872 583.8462
4 -231.7288848935 0.118E-02 2.0074983564 0.0583758910 585.7008
5 -231.7288169705 0.895E-03 2.0057460556 0.0583911521 659.9001
6 -231.7298539490 0.131E-02 2.0100817985 0.0586378229 749.5891
7 -231.7292141925 0.128E-02 2.0058279578 0.0585353665 821.1889
8 -231.7289206723 0.114E-02 2.0039474545 0.0584829834 849.9910
9 -231.7283620012 0.115E-02 1.9978738545 0.0584438437 888.3722
11 -231.7280622478 0.965E-03 1.9957729566 0.0584138497 990.3104
12 -231.7281145466 0.880E-03 1.9967201847 0.0584141991 1088.8891
13 -231.7277270934 0.926E-03 1.9933011632 0.0583651491 1115.4144
14 -231.7277624246 0.856E-03 1.9936959652 0.0583660151 1185.6743
15 -231.7280823383 0.860E-03 1.9954385699 0.0584451133 1270.2630
17 -231.7279868645 0.828E-03 1.9932741790 0.0584551055 1325.3103
18 -231.7279592453 0.781E-03 1.9935275027 0.0584300361 1504.1972
20 -231.7278626322 0.703E-03 1.9936915258 0.0583856088 1526.9071
22 -231.7280468881 0.708E-03 1.9956683192 0.0583818418 1610.0353
23 -231.7280473047 0.676E-03 1.9953266058 0.0583902266 1636.2951
24 -231.7280457027 0.647E-03 1.9948614627 0.0584077798 1765.7491
25 -231.7279663216 0.626E-03 1.9948152582 0.0583779729 1772.5928
26 -231.7279397219 0.602E-03 1.9953285089 0.0583545161 1776.8160
27 -231.7279191993 0.579E-03 1.9949516864 0.0583555078 1902.3851
28 -231.7280635699 0.576E-03 1.9959453808 0.0583743843 1916.3343
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.144638 GB ] [ VIRT MEM : 24.406712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5331.245545 s ] [ CPU TIME: 370534.297948 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 19.144638 GB ] [ VIRT MEM : 24.406712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5331.246336 s ] [ CPU TIME: 370534.354342 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 0.6781509558690931
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41097444
# PT2 -0.31708913 0.00057641
# rPT2 -0.29960015 0.00054462
#
# E+PT2 -231.72806357 0.00057641
# E+rPT2 -231.71057460 0.00054462
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.467651947380444E-002
E = -231.410974442069
Variance = 1.99594538080457
PT norm = 0.241607914418832
PT2 = -0.317089127785155
rPT2 = -0.299600153297298
E+PT2 = -231.728063569854 +/- 5.764144721835551E-004
E+rPT2 = -231.710574595366 +/- 5.446224707710060E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.089071126095
Vee = 278.788585030528
Vecp = 0.000000000000000E+000
T = 231.009692678959
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3672 -231.78048680
-0.4331 -231.79011467
-0.4949 -231.79478311
-0.5489 -231.79865946
-0.5937 -231.80352141
-0.6295 -231.80826731
-0.6582 -231.81238783
=========== ===================
* Number of unique beta determinants 36727
* Number of unique alpha determinants 36724
.. >>>>> [ RES MEM : 19.068203 GB ] [ VIRT MEM : 24.327610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5353.123173 s ] [ CPU TIME: 372085.404673 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) 0.6022994518280029
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4109746261 0.024677 0.151E-01
2 -231.4840868056 0.014250 0.744E-03
3 -231.4846969882 0.013764 0.337E-04
4 -231.4847675581 0.013710 0.808E-06
5 -231.4847694648 0.013690 0.426E-07
6 -231.4847695519 0.013686 0.163E-08
7 -231.4847695557 0.013685 0.559E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.319839 GB ] [ VIRT MEM : 24.719215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5501.040969 s ] [ CPU TIME: 382580.850540 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.056202 GB ] [ VIRT MEM : 24.351528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5501.073415 s ] [ CPU TIME: 382583.181094 s ] <<<<< ..
* Energy of state 1 -231.4847695556958
* S^2 of state 1 0.1368540238135477E-01
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.010403 GB ] [ VIRT MEM : 24.300240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5507.292554 s ] [ CPU TIME: 382701.472140 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 19.010403 GB ] [ VIRT MEM : 24.300240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5507.293753 s ] [ CPU TIME: 382701.558594 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.4847695556958
.. >>>>> [ RES MEM : 19.107067 GB ] [ VIRT MEM : 24.397919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5507.504337 s ] [ CPU TIME: 382716.682153 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 19.107067 GB ] [ VIRT MEM : 24.397919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5507.505492 s ] [ CPU TIME: 382716.765525 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 622680
* Number of fragmented tasks 56761
* Number of threads for PT2 72
* Memory (Gb) 7.835564917325973
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7337877428 0.841E-03 1.6640632138 0.0429588189 820.1091
4 -231.7336838960 0.576E-03 1.6670989085 0.0428495030 910.4368
5 -231.7336289218 0.439E-03 1.6680794585 0.0428015175 1342.0838
6 -231.7338922097 0.450E-03 1.6688469757 0.0428360060 1344.4809
8 -231.7338164173 0.909E-03 1.6688928630 0.0427904350 1786.7672
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.458195 GB ] [ VIRT MEM : 28.855938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7296.046479 s ] [ CPU TIME: 510994.225427 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 24.458195 GB ] [ VIRT MEM : 28.855938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7296.047651 s ] [ CPU TIME: 510994.309755 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 0.7459489678855602
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.48476956
# PT2 -0.25046107 0.00105108
# rPT2 -0.24012756 0.00100772
#
# E+PT2 -231.73523062 0.00105108
# E+rPT2 -231.72489711 0.00100772
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.368540238135477E-002
E = -231.484769555696
Variance = 1.67822214957898
PT norm = 0.207445018560697
PT2 = -0.250461069057116
rPT2 = -0.240127555338500
E+PT2 = -231.735230624753 +/- 1.051084390138922E-003
E+rPT2 = -231.724897111034 +/- 1.007718788427596E-003
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.269603017978
Vee = 278.788918739368
Vecp = 0.000000000000000E+000
T = 231.116095748374
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2996 -231.78272594
-0.3672 -231.78166803
-0.4331 -231.78657101
-0.4949 -231.79026635
-0.5489 -231.79359527
-0.5937 -231.79755341
-0.6295 -231.80145838
=========== ===================
* Number of unique beta determinants 73618
* Number of unique alpha determinants 73708
.. >>>>> [ RES MEM : 24.434311 GB ] [ VIRT MEM : 28.834579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7378.173243 s ] [ CPU TIME: 516699.442451 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) 1.205631840974092
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4847697751 0.013685 0.948E-02
2 -231.5387976195 0.006049 0.360E-03
3 -231.5391528733 0.005884 0.242E-04
4 -231.5391987492 0.005857 0.716E-06
5 -231.5392003143 0.005855 0.446E-07
6 -231.5392004090 0.005852 0.177E-08
7 -231.5392004132 0.005852 0.634E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 24.908371 GB ] [ VIRT MEM : 29.552841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7954.353749 s ] [ CPU TIME: 556651.802393 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.381069 GB ] [ VIRT MEM : 28.818943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7954.419433 s ] [ CPU TIME: 556656.520494 s ] <<<<< ..
* Energy of state 1 -231.5392004132487
* S^2 of state 1 0.5851830922784007E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.191154 GB ] [ VIRT MEM : 28.625065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7966.678781 s ] [ CPU TIME: 556854.320392 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 24.191154 GB ] [ VIRT MEM : 28.625065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7966.680718 s ] [ CPU TIME: 556854.459712 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.5392004132487
.. >>>>> [ RES MEM : 24.378609 GB ] [ VIRT MEM : 28.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7967.079090 s ] [ CPU TIME: 556883.071661 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 24.378609 GB ] [ VIRT MEM : 28.816967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7967.080984 s ] [ CPU TIME: 556883.208041 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1335762
* Number of fragmented tasks 74166
* Number of threads for PT2 72
* Memory (Gb) 15.63373897671699
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7383326008 0.625E-02 1.3839389324 0.0329702577 1764.9195
5 -231.7382620146 0.346E-02 1.3844257431 0.0329944393 1878.8552
6 -231.7388361560 0.285E-02 1.3921748809 0.0330306569 3365.7106
15 -231.7377901748 0.140E-02 1.3874834051 0.0327794239 3443.3923
18 -231.7375467198 0.119E-02 1.3852091134 0.0327434044 3891.9830
20 -231.7374053811 0.108E-02 1.3850257618 0.0327029705 4198.2242
24 -231.7374185059 0.921E-03 1.3838285045 0.0327534208 4323.7382
25 -231.7374770157 0.885E-03 1.3838702576 0.0327776320 4441.4292
26 -231.7374056068 0.853E-03 1.3833055437 0.0327649928 4754.7252
27 -231.7371303633 0.807E-03 1.3815243303 0.0327074337 4987.4122
29 -231.7371920053 0.754E-03 1.3815376664 0.0327246514 5041.9192
30 -231.7371867878 0.728E-03 1.3819137480 0.0327158534 5243.8101
31 -231.7371753437 0.704E-03 1.3820258637 0.0327093133 5905.7756
34 -231.7374339422 0.669E-03 1.3842038450 0.0327360113 6036.3714
36 -231.7376606279 0.651E-03 1.3864725919 0.0327538977 6135.0406
37 -231.7376690053 0.633E-03 1.3861589847 0.0327632330 6245.8232
38 -231.7376528610 0.616E-03 1.3865174538 0.0327514850 6305.3474
39 -231.7376950055 0.602E-03 1.3864033988 0.0327602699 6410.4262
40 -231.7377258833 0.587E-03 1.3865189019 0.0327639557 6586.6523
41 -231.7378980799 0.578E-03 1.3872381121 0.0328055879 6801.4192
42 -231.7378589947 0.565E-03 1.3863939633 0.0328044310 6804.7852
43 -231.7380690153 0.591E-03 1.3883334628 0.0328273187 7108.5652
45 -231.7380309444 0.565E-03 1.3882219970 0.0328170295 7843.9422
50 -231.7380118808 0.519E-03 1.3874877228 0.0328199946 7919.3703
51 -231.7381297006 0.522E-03 1.3881830950 0.0328380687 8128.9832
54 -231.7382404254 0.521E-03 1.3874929762 0.0328889765 9048.0683
58 -231.7384327263 0.506E-03 1.3888939113 0.0329217652 9294.6211
61 -231.7383994376 0.486E-03 1.3888081200 0.0329111622 9440.7816
64 -231.7385669674 0.477E-03 1.3896781465 0.0329417457 9766.1462
69 -231.7386379930 0.460E-03 1.3900728949 0.0329557927 9795.1567
71 -231.7387142001 0.436E-03 1.3902147849 0.0329694875 10045.3383
73 -231.7387918563 0.428E-03 1.3910902061 0.0329731858 10245.9245
74 -231.7388429328 0.425E-03 1.3914843608 0.0329785311 10346.0793
77 -231.7388131844 0.410E-03 1.3910975600 0.0329763621 10603.6725
78 -231.7388422686 0.406E-03 1.3912313909 0.0329832349 12278.8531
96 -231.7388858339 0.347E-03 1.3923345699 0.0329712014 12628.4589
97 -231.7388911936 0.344E-03 1.3926930640 0.0329660732 12796.8943
98 -231.7388082465 0.350E-03 1.3920630334 0.0329537959 12800.8892
100 -231.7388071171 0.343E-03 1.3918197875 0.0329565307 12915.2964
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.464634 GB ] [ VIRT MEM : 24.905247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20886.537744 s ] [ CPU TIME: 1483864.046249 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 20.464634 GB ] [ VIRT MEM : 24.905247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20886.539584 s ] [ CPU TIME: 1483864.178704 s ] <<<<< ..
* Number of selectors 655360
* 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 0.7971695905873302
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.53920041
# PT2 -0.19961359 0.00033675
# rPT2 -0.19324518 0.00032601
#
# E+PT2 -231.73881401 0.00033675
# E+rPT2 -231.73244560 0.00032601
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.851830922784007E-003
E = -231.539200413249
Variance = 1.39197465898212
PT norm = 0.181535343528937
PT2 = -0.199613594350977
rPT2 = -0.193245183679586
E+PT2 = -231.738814007600 +/- 3.367518425971829E-004
E+rPT2 = -231.732445596928 +/- 3.260082154660781E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.403708787159
Vee = 278.787467842820
Vecp = 0.000000000000000E+000
T = 231.197221556551
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2401 -231.76355982
-0.2996 -231.77325993
-0.3672 -231.77621437
-0.4331 -231.78086183
-0.4949 -231.78454383
-0.5489 -231.78777990
-0.5937 -231.79132526
=========== ===================
* Number of unique beta determinants 168604
* Number of unique alpha determinants 168819
.. >>>>> [ RES MEM : 20.703087 GB ] [ VIRT MEM : 25.187538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21260.986088 s ] [ CPU TIME: 1509284.456265 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) 2.508809670805931
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5392004294 0.005852 0.430E-02
2 -231.5672034658 0.001805 0.926E-04
3 -231.5673341079 0.001763 0.127E-04
4 -231.5673513240 0.001759 0.464E-06
5 -231.5673523181 0.001770 0.282E-07
6 -231.5673523717 0.001770 0.109E-08
7 -231.5673523742 0.001770 0.399E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.854416 GB ] [ VIRT MEM : 26.753967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23882.885909 s ] [ CPU TIME: 1687280.067197 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.799854 GB ] [ VIRT MEM : 25.287647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23883.012525 s ] [ CPU TIME: 1687286.936575 s ] <<<<< ..
* Energy of state 1 -231.5673523742106
* S^2 of state 1 0.1769771772447646E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.049992 GB ] [ VIRT MEM : 24.496620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23907.125982 s ] [ CPU TIME: 1687641.007460 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 20.049992 GB ] [ VIRT MEM : 24.496620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23907.129275 s ] [ CPU TIME: 1687641.244091 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.5673523742106
.. >>>>> [ RES MEM : 20.535809 GB ] [ VIRT MEM : 24.989330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23908.082833 s ] [ CPU TIME: 1687692.815356 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 20.535809 GB ] [ VIRT MEM : 24.989330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23908.086087 s ] [ CPU TIME: 1687693.049489 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 2511615
* Number of fragmented tasks 84334
* Number of threads for PT2 72
* Memory (Gb) 31.23008709549904
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
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