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Ec/output/imidazole_opt.fci.out
Anthony Scemama 7ef7e80094 Outputs
2021-07-30 11:29:51 +02:00

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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform imidazole_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 02:57:51
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : imidazole_opt
Task server running : tcp://10.131.14.169:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.041563 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018570 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137325 s ] [ CPU TIME: 0.667231 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.382333 s ] [ CPU TIME: 31.412709 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.405593 s ] [ CPU TIME: 31.413560 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.555914 s ] [ CPU TIME: 31.414269 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019058 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.657327 s ] [ CPU TIME: 44.265510 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019058 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.658234 s ] [ CPU TIME: 44.380925 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019115 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.873245 s ] [ CPU TIME: 71.668766 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019115 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.874281 s ] [ CPU TIME: 71.802307 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.119068 s ] [ CPU TIME: 89.092946 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.260586 s ] [ CPU TIME: 107.008592 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.262111 s ] [ CPU TIME: 107.205415 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019394 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.369168 s ] [ CPU TIME: 120.796477 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.597919 s ] [ CPU TIME: 145.577763 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.633154 s ] [ CPU TIME: 150.059382 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022156 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.095805 s ] [ CPU TIME: 208.818949 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022167 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.376468 s ] [ CPU TIME: 244.463249 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022190 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.708419 s ] [ CPU TIME: 286.623191 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0026 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5517294
cpu time : 511.756856000000 s
wall time : 4.26742291450500 s ( x 119.921757522681 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.111706 GB ] [ VIRT MEM : 8.938839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.825270 s ] [ CPU TIME: 543.413549 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.628090 GB ] [ VIRT MEM : 10.718796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.134022 s ] [ CPU TIME: 579.102435 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.628090 GB ] [ VIRT MEM : 10.718796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.134897 s ] [ CPU TIME: 579.187453 s ] <<<<< ..
70.52631 % in 2.72685003280640 s 159.961559295654 MB
Molecular integrals provided:
Size of MO map 159.962398529053 MB
Number of MO integrals: 8385800
cpu time : 320.644193000000 s
wall time : 3.49582409858704 s ( x 91.7220615103603 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.809155 GB ] [ VIRT MEM : 9.678280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.355865 s ] [ CPU TIME: 868.471079 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.809155 GB ] [ VIRT MEM : 9.678280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.460978 s ] [ CPU TIME: 881.822249 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.809155 GB ] [ VIRT MEM : 9.678280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.607262 s ] [ CPU TIME: 888.260990 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.809155 GB ] [ VIRT MEM : 9.678280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.607926 s ] [ CPU TIME: 888.261297 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.813889 GB ] [ VIRT MEM : 9.683174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.612707 s ] [ CPU TIME: 888.265259 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.815357 GB ] [ VIRT MEM : 9.684406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.778139 s ] [ CPU TIME: 888.266340 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.815357 GB ] [ VIRT MEM : 9.684406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.779019 s ] [ CPU TIME: 888.266613 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.439831 GB ] [ VIRT MEM : 11.570278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.100292 s ] [ CPU TIME: 922.649846 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.439831 GB ] [ VIRT MEM : 11.570278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.101135 s ] [ CPU TIME: 922.666819 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.439831 GB ] [ VIRT MEM : 11.570278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.205984 s ] [ CPU TIME: 922.803489 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.446091 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.343568 s ] [ CPU TIME: 940.204189 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.446091 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.344598 s ] [ CPU TIME: 940.339640 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.447762 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.422776 s ] [ CPU TIME: 950.348670 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.447762 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.423998 s ] [ CPU TIME: 950.504395 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.447762 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.424259 s ] [ CPU TIME: 950.539498 s ] <<<<< ..
* Nuclear repulsion energy 163.5043495712126
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.447762 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.425310 s ] [ CPU TIME: 950.671522 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.456928 GB ] [ VIRT MEM : 11.637287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.742068 s ] [ CPU TIME: 990.906716 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.637421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.091192 s ] [ CPU TIME: 1069.033945 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.093358 s ] [ CPU TIME: 1069.232132 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.095768 s ] [ CPU TIME: 1069.538833 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.100340 s ] [ CPU TIME: 1070.118751 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.101221 s ] [ CPU TIME: 1070.231525 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.102110 s ] [ CPU TIME: 1070.344679 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.102910 s ] [ CPU TIME: 1070.446825 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.103988 s ] [ CPU TIME: 1070.584095 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.105109 s ] [ CPU TIME: 1070.726861 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.106227 s ] [ CPU TIME: 1070.869259 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 1.504612 GB ] [ VIRT MEM : 11.712658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.126636 s ] [ CPU TIME: 1073.179781 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.504612 GB ] [ VIRT MEM : 11.712658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.127651 s ] [ CPU TIME: 1073.310078 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.504612 GB ] [ VIRT MEM : 11.712658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.128452 s ] [ CPU TIME: 1073.414502 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.504612 GB ] [ VIRT MEM : 11.712658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.155953 s ] [ CPU TIME: 1076.906276 s ] <<<<< ..
* Energy of state 1 -224.8327631377482
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.504768 GB ] [ VIRT MEM : 11.712852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.196413 s ] [ CPU TIME: 1195.181420 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.504768 GB ] [ VIRT MEM : 11.712852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.197317 s ] [ CPU TIME: 1195.181818 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.504768 GB ] [ VIRT MEM : 11.712852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.199414 s ] [ CPU TIME: 1195.381363 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.504768 GB ] [ VIRT MEM : 11.712852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.200622 s ] [ CPU TIME: 1195.536164 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.505108 GB ] [ VIRT MEM : 11.717747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.201329 s ] [ CPU TIME: 1195.627877 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.505337 GB ] [ VIRT MEM : 11.722736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.202658 s ] [ CPU TIME: 1195.795472 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8327631377482
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.510155 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.064286 s ] [ CPU TIME: 1222.045645 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.510326 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.151174 s ] [ CPU TIME: 1222.131472 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.510326 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.151884 s ] [ CPU TIME: 1222.131750 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.510326 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.157619 s ] [ CPU TIME: 1222.132005 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.510326 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.158356 s ] [ CPU TIME: 1222.132231 s ] <<<<< ..
Overlap of perturbed states:
0.396654273074557
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4031024082111742E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.83276314
# PT2 -0.90223445 0.00000000
# rPT2 -0.64599699 0.00000000
#
# E+PT2 -225.73499759 0.00000000
# E+rPT2 -225.47876012 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.832763137748
Variance = 2.46304607360378 +/- 0.000000000000000E+000
PT norm = 0.629804948436067 +/- 0.000000000000000E+000
PT2 = -0.902234452335302 +/- 0.000000000000000E+000
rPT2 = -0.645996987034700 +/- 0.000000000000000E+000
E+PT2 = -225.734997590083 +/- 0.000000000000000E+000
E+rPT2 = -225.478760124783 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.510586 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.434789 s ] [ CPU TIME: 1222.408536 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 = 163.504349571213
Ven = -853.005913966574
Vee = 239.878514926797
Vecp = 0.000000000000000E+000
T = 224.790286330817
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.518570 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.962202 s ] [ CPU TIME: 1278.191408 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.518574 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.975477 s ] [ CPU TIME: 1279.876200 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.518574 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.985747 s ] [ CPU TIME: 1281.173365 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.518574 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.057624 s ] [ CPU TIME: 1290.278998 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.520287 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.121713 s ] [ CPU TIME: 1298.427461 s ] <<<<< ..
* Energy of state 1 -224.8979879681457
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.520504 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.221590 s ] [ CPU TIME: 1311.123180 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.520504 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.222016 s ] [ CPU TIME: 1311.180978 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8979879681457
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.294813809666964
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9575382455461427E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.89798797
# PT2 -0.76582404 0.00000000
# rPT2 -0.59145495 0.00000000
#
# E+PT2 -225.66381200 0.00000000
# E+rPT2 -225.48944292 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.897987968146
Variance = 2.28106676878271 +/- 0.000000000000000E+000
PT norm = 0.542967595411516 +/- 0.000000000000000E+000
PT2 = -0.765824036500039 +/- 0.000000000000000E+000
rPT2 = -0.591454949570715 +/- 0.000000000000000E+000
E+PT2 = -225.663812004646 +/- 0.000000000000000E+000
E+rPT2 = -225.489442917716 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.162832217288
Vee = 239.831464406804
Vecp = 0.000000000000000E+000
T = 224.929030271126
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6460 -225.60528734
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.534386 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.641001 s ] [ CPU TIME: 1473.891106 s ] <<<<< ..
* Energy of state 1 -224.9574748149644
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.534748 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.977459 s ] [ CPU TIME: 1584.186859 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.534748 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.978177 s ] [ CPU TIME: 1584.259153 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9574748149644
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.243538042928642
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1861983412061185
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.95747481
# PT2 -0.66371539 0.00000000
# rPT2 -0.53373147 0.00000000
#
# E+PT2 -225.62119020 0.00000000
# E+rPT2 -225.49120629 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.957474814964
Variance = 2.08362877056595 +/- 0.000000000000000E+000
PT norm = 0.493495737497947 +/- 0.000000000000000E+000
PT2 = -0.663715388146015 +/- 0.000000000000000E+000
rPT2 = -0.533731470396279 +/- 0.000000000000000E+000
E+PT2 = -225.621190203110 +/- 0.000000000000000E+000
E+rPT2 = -225.491206285361 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.208830637199
Vee = 239.734896298255
Vecp = 0.000000000000000E+000
T = 225.012109952767
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5915 -225.50751100
-0.6460 -225.55146255
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.536793 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.674492 s ] [ CPU TIME: 1760.902519 s ] <<<<< ..
* Energy of state 1 -225.0150490414667
* S^2 of state 1 0.2409087750347018E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.536804 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.524789 s ] [ CPU TIME: 1909.003220 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 15
* Number of unique alpha determinants 15
.. >>>>> [ RES MEM : 1.536804 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.525415 s ] [ CPU TIME: 1909.085494 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0150490414667
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.196726801819523
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2727881136569315
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.01504904
# PT2 -0.57327114 0.00000000
# rPT2 -0.47903259 0.00000000
#
# E+PT2 -225.58832019 0.00000000
# E+rPT2 -225.49408164 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.409087750347018E-002
E = -225.015049041467
Variance = 1.92140975471318 +/- 0.000000000000000E+000
PT norm = 0.443538951862768 +/- 0.000000000000000E+000
PT2 = -0.573271143684555 +/- 0.000000000000000E+000
rPT2 = -0.479032593581881 +/- 0.000000000000000E+000
E+PT2 = -225.588320185151 +/- 0.000000000000000E+000
E+rPT2 = -225.494081635049 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.219989596337
Vee = 239.633666795007
Vecp = 0.000000000000000E+000
T = 225.066924188650
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5337 -225.51926289
-0.5915 -225.51358837
-0.6460 -225.53630784
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.539547 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.291635 s ] [ CPU TIME: 2088.848265 s ] <<<<< ..
* Energy of state 1 -225.0546392613947
* S^2 of state 1 0.3328454449381735E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.539627 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.484230 s ] [ CPU TIME: 2259.922844 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 22
* Number of unique alpha determinants 22
.. >>>>> [ RES MEM : 1.539627 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.485344 s ] [ CPU TIME: 2260.015571 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0546392613947
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.170410477549411
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3313957490586212
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.05463926
# PT2 -0.51780289 0.00000000
# rPT2 -0.44241136 0.00000000
#
# E+PT2 -225.57244215 0.00000000
# E+rPT2 -225.49705062 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 3.328454449381735E-002
E = -225.054639261395
Variance = 1.80823146254908 +/- 0.000000000000000E+000
PT norm = 0.412808039589118 +/- 0.000000000000000E+000
PT2 = -0.517802892463130 +/- 0.000000000000000E+000
rPT2 = -0.442411361138272 +/- 0.000000000000000E+000
E+PT2 = -225.572442153858 +/- 0.000000000000000E+000
E+rPT2 = -225.497050622533 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.211185210986
Vee = 239.564648872445
Vecp = 0.000000000000000E+000
T = 225.087547505934
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4790 -225.53291817
-0.5337 -225.52472312
-0.5915 -225.51866923
-0.6460 -225.53302317
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.540905 GB ] [ VIRT MEM : 11.752190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.892453 s ] [ CPU TIME: 2420.592648 s ] <<<<< ..
* Energy of state 1 -225.0985992687714
* S^2 of state 1 0.3133469155709955E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.541023 GB ] [ VIRT MEM : 11.752373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.581996 s ] [ CPU TIME: 2591.691233 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 45
* Number of unique alpha determinants 45
.. >>>>> [ RES MEM : 1.541023 GB ] [ VIRT MEM : 11.752373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.583168 s ] [ CPU TIME: 2591.797871 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0985992687714
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.146804900636359
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3947929517262963
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.09859927
# PT2 -0.46278601 0.00000000
# rPT2 -0.40354381 0.00000000
#
# E+PT2 -225.56138528 0.00000000
# E+rPT2 -225.50214308 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 3.133469155709955E-002
E = -225.098599268771
Variance = 1.67132740458443 +/- 0.000000000000000E+000
PT norm = 0.383151276438379 +/- 0.000000000000000E+000
PT2 = -0.462786014926649 +/- 0.000000000000000E+000
rPT2 = -0.403543806509591 +/- 0.000000000000000E+000
E+PT2 = -225.561385283698 +/- 0.000000000000000E+000
E+rPT2 = -225.502143075281 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.200656477881
Vee = 239.496380809386
Vecp = 0.000000000000000E+000
T = 225.101326828511
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4424 -225.55501565
-0.4790 -225.54503283
-0.5337 -225.53434936
-0.5915 -225.52664831
-0.6460 -225.53498862
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.550030 GB ] [ VIRT MEM : 11.757072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.834262 s ] [ CPU TIME: 2783.502278 s ] <<<<< ..
* Energy of state 1 -225.1458873135378
* S^2 of state 1 0.3525245738186356E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.550087 GB ] [ VIRT MEM : 11.757072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.786339 s ] [ CPU TIME: 2932.072548 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 74
* Number of unique alpha determinants 73
.. >>>>> [ RES MEM : 1.550087 GB ] [ VIRT MEM : 11.757072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.787598 s ] [ CPU TIME: 2932.179124 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1458873135378
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.119390637620483
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4616257587289442
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.14588731
# PT2 -0.40539680 0.00000000
# rPT2 -0.36215847 0.00000000
#
# E+PT2 -225.55128411 0.00000000
# E+rPT2 -225.50804578 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.525245738186356E-002
E = -225.145887313538
Variance = 1.54262526377735 +/- 0.000000000000000E+000
PT norm = 0.345529503256210 +/- 0.000000000000000E+000
PT2 = -0.405396796497185 +/- 0.000000000000000E+000
rPT2 = -0.362158466287468 +/- 0.000000000000000E+000
E+PT2 = -225.551284110035 +/- 0.000000000000000E+000
E+rPT2 = -225.508045779825 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.200039507794
Vee = 239.426644930437
Vecp = 0.000000000000000E+000
T = 225.123157692607
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4035 -225.55969968
-0.4424 -225.55761065
-0.4790 -225.55136627
-0.5337 -225.54226691
-0.5915 -225.53439424
-0.6460 -225.53871267
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.562260 GB ] [ VIRT MEM : 11.761173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.240847 s ] [ CPU TIME: 3142.224693 s ] <<<<< ..
* Energy of state 1 -225.1963188278234
* S^2 of state 1 0.2675136688185033E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.562370 GB ] [ VIRT MEM : 11.761173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.061571 s ] [ CPU TIME: 3307.415241 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 134
* Number of unique alpha determinants 134
.. >>>>> [ RES MEM : 1.562370 GB ] [ VIRT MEM : 11.761173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.062440 s ] [ CPU TIME: 3307.501900 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1963188278234
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
9.871150803429556E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5294087293631153
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.19631883
# PT2 -0.35253161 0.00000000
# rPT2 -0.32085912 0.00000000
#
# E+PT2 -225.54885044 0.00000000
# E+rPT2 -225.51717795 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.675136688185033E-002
E = -225.196318827823
Variance = 1.39839403863644 +/- 0.000000000000000E+000
PT norm = 0.314183876152637 +/- 0.000000000000000E+000
PT2 = -0.352531610768813 +/- 0.000000000000000E+000
rPT2 = -0.320859122882519 +/- 0.000000000000000E+000
E+PT2 = -225.548850438592 +/- 0.000000000000000E+000
E+rPT2 = -225.517177950706 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.191377032237
Vee = 239.351295615826
Vecp = 0.000000000000000E+000
T = 225.139413017375
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3622 -225.58812679
-0.4035 -225.57497523
-0.4424 -225.56858948
-0.4790 -225.56184305
-0.5337 -225.55272941
-0.5915 -225.54433077
-0.6460 -225.54545930
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.576454 GB ] [ VIRT MEM : 11.770512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.083221 s ] [ CPU TIME: 3605.618681 s ] <<<<< ..
* Energy of state 1 -225.2458781814743
* S^2 of state 1 0.2321296290653666E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.576485 GB ] [ VIRT MEM : 11.770512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.982128 s ] [ CPU TIME: 3776.640588 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 231
* Number of unique alpha determinants 231
.. >>>>> [ RES MEM : 1.576488 GB ] [ VIRT MEM : 11.770512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.983623 s ] [ CPU TIME: 3776.776773 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.2458781814743
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
8.024283644114626E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5945608724291391
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.24587818
# PT2 -0.30240335 0.00000000
# rPT2 -0.27994016 0.00000000
#
# E+PT2 -225.54828153 0.00000000
# E+rPT2 -225.52581834 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.321296290653666E-002
E = -225.245878181474
Variance = 1.26040218031452 +/- 0.000000000000000E+000
PT norm = 0.283271665439991 +/- 0.000000000000000E+000
PT2 = -0.302403353405770 +/- 0.000000000000000E+000
rPT2 = -0.279940160864233 +/- 0.000000000000000E+000
E+PT2 = -225.548281534880 +/- 0.000000000000000E+000
E+rPT2 = -225.525818342339 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.193964045369
Vee = 239.278613922937
Vecp = 0.000000000000000E+000
T = 225.165122369745
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3209 -225.58493012
-0.3622 -225.58640180
-0.4035 -225.57973342
-0.4424 -225.57451600
-0.4790 -225.56879700
-0.5337 -225.56081247
-0.5915 -225.55284892
=========== ===================
* Number of unique alpha determinants 400
* Number of unique beta determinants 400
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.584751 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.227119 s ] [ CPU TIME: 4120.395575 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.584831 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.240025 s ] [ CPU TIME: 4122.038872 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.584831 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.295814 s ] [ CPU TIME: 4129.124548 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.584831 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.352903 s ] [ CPU TIME: 4136.374904 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.584831 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.353252 s ] [ CPU TIME: 4136.420036 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.4036042839288712E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.2458781815 0.023213 0.148E-01
1 -225.2946284581 0.019934 0.146E-03
2 -225.2950326803 0.019577 0.234E-05
3 -225.2950395854 0.019499 0.401E-07
4 -225.2950397007 0.019493 0.988E-09
5 -225.2950397035 0.019493 0.244E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.586277 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.364984 s ] [ CPU TIME: 4137.920603 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.586277 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.365250 s ] [ CPU TIME: 4137.955481 s ] <<<<< ..
* Energy of state 1 -225.2950397034904
* S^2 of state 1 0.1949312565734641E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.586498 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.721245 s ] [ CPU TIME: 4309.156840 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.586502 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.730344 s ] [ CPU TIME: 4309.309310 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.2950397034904
.. >>>>> [ RES MEM : 1.586643 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.732827 s ] [ CPU TIME: 4309.629884 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
.. >>>>> [ RES MEM : 1.586643 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.739603 s ] [ CPU TIME: 4310.491276 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3234632164239883E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.550143 0.121E-03 1.117696 0.190E-02 0.064198 0.523E-04 1.1498
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.418580162682076E-002
-------
.. >>>>> [ RES MEM : 1.608837 GB ] [ VIRT MEM : 11.799606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.207499 s ] [ CPU TIME: 4493.401777 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 53
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.608837 GB ] [ VIRT MEM : 11.799606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.214732 s ] [ CPU TIME: 4493.900867 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6570572704078744
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.29503970
# PT2 -0.25532555 0.00020921
# rPT2 -0.23992572 0.00019659
#
# E+PT2 -225.55036525 0.00020921
# E+rPT2 -225.53496543 0.00019659
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.949312565734641E-002
E = -225.295039703490
Variance = 1.12129356039788 +/- 1.724337831723365E-003
PT norm = 0.253349169382536 +/- 6.623163853732491E-005
PT2 = -0.255325546334810 +/- 2.092118550715420E-004
rPT2 = -0.239925721565251 +/- 1.965933531078124E-004
E+PT2 = -225.550365249825 +/- 2.092118550715420E-004
E+rPT2 = -225.534965425056 +/- 1.965933531078124E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.187878046699
Vee = 239.197089794072
Vecp = 0.000000000000000E+000
T = 225.191398977925
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2799 -225.58981114
-0.3209 -225.58756942
-0.3622 -225.58745200
-0.4035 -225.58306026
-0.4424 -225.57888161
-0.4790 -225.57413777
-0.5337 -225.56734604
=========== ===================
* Number of unique alpha determinants 665
* Number of unique beta determinants 666
.. >>>>> [ RES MEM : 1.609478 GB ] [ VIRT MEM : 11.799606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.975428 s ] [ CPU TIME: 4637.275120 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.7225167006254196E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.2950397035 0.019493 0.141E-01
1 -225.3429013165 0.014183 0.185E-03
2 -225.3434229364 0.013985 0.467E-05
3 -225.3434362052 0.013958 0.129E-06
4 -225.3434365902 0.013960 0.452E-08
5 -225.3434366041 0.013960 0.135E-09
6 -225.3434366045 0.013961 0.386E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.601059 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.995404 s ] [ CPU TIME: 4639.831003 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.601059 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.995731 s ] [ CPU TIME: 4639.874647 s ] <<<<< ..
* Energy of state 1 -225.3434366045212
* S^2 of state 1 0.1396060265294885E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.601212 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.415925 s ] [ CPU TIME: 4811.309841 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 65
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.601212 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.422926 s ] [ CPU TIME: 4811.515527 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.3434366045212
.. >>>>> [ RES MEM : 1.601276 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.425646 s ] [ CPU TIME: 4811.866177 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 65
.. >>>>> [ RES MEM : 1.601276 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.431097 s ] [ CPU TIME: 4812.563264 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.5690031200647354E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.555239 0.105E-02 0.989888 0.109E-01 0.050008 0.811E-04 1.9440
33 -225.555244 0.905E-04 0.991468 0.668E-03 0.049972 0.155E-04 3.0548
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.996707207168883E-002
-------
.. >>>>> [ RES MEM : 1.652443 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.812456 s ] [ CPU TIME: 5240.950454 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 65
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.652443 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.817700 s ] [ CPU TIME: 5241.428599 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7158247602513381
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.34343660
# PT2 -0.21178110 0.00006385
# rPT2 -0.20170261 0.00006082
#
# E+PT2 -225.55521771 0.00006385
# E+rPT2 -225.54513922 0.00006082
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.396060265294885E-002
E = -225.343436604521
Variance = 0.991293084710538 +/- 4.645999421573060E-004
PT norm = 0.223533156537657 +/- 2.266232574683999E-005
PT2 = -0.211781102826311 +/- 6.385407434022075E-005
rPT2 = -0.201702613786208 +/- 6.081531129755369E-005
E+PT2 = -225.555217707348 +/- 6.385407434022075E-005
E+rPT2 = -225.545139218307 +/- 6.081531129755369E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.180924778082
Vee = 239.120502841325
Vecp = 0.000000000000000E+000
T = 225.212635761024
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2399 -225.59882613
-0.2799 -225.59467066
-0.3209 -225.59172095
-0.3622 -225.59048436
-0.4035 -225.58689048
-0.4424 -225.58327853
-0.4790 -225.57919158
=========== ===================
* Number of unique alpha determinants 1173
* Number of unique beta determinants 1175
.. >>>>> [ RES MEM : 1.654476 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.059466 s ] [ CPU TIME: 5387.146453 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1348268985748291E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.3434366045 0.013961 0.118E-01
1 -225.3860730114 0.010780 0.176E-03
2 -225.3866303399 0.010552 0.604E-05
3 -225.3866491278 0.010490 0.233E-06
4 -225.3866498727 0.010477 0.953E-08
5 -225.3866499038 0.010476 0.479E-09
6 -225.3866499053 0.010476 0.231E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.658401 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.092289 s ] [ CPU TIME: 5391.348198 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.658401 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.092589 s ] [ CPU TIME: 5391.386660 s ] <<<<< ..
* Energy of state 1 -225.3866499052946
* S^2 of state 1 0.1047640513935706E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.658813 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.608313 s ] [ CPU TIME: 5539.384814 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 74
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.658829 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.614992 s ] [ CPU TIME: 5540.236318 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.3866499052946
.. >>>>> [ RES MEM : 1.659119 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.618249 s ] [ CPU TIME: 5540.655529 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 74
.. >>>>> [ RES MEM : 1.659119 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.622957 s ] [ CPU TIME: 5541.255852 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1060078456997871
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.562319 0.836E-03 0.881942 0.260E-02 0.038627 0.206E-03 3.4235
41 -225.561477 0.117E-03 0.875990 0.949E-03 0.038504 0.160E-04 4.5184
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.851403288857159E-002
-------
.. >>>>> [ RES MEM : 1.757763 GB ] [ VIRT MEM : 11.953419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.563195 s ] [ CPU TIME: 6162.866175 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 74
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.757763 GB ] [ VIRT MEM : 11.953419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.567577 s ] [ CPU TIME: 6163.072613 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7660018578884354
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.38664991
# PT2 -0.17489508 0.00011338
# rPT2 -0.16840897 0.00010918
#
# E+PT2 -225.56154498 0.00011338
# E+rPT2 -225.55505887 0.00010918
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.047640513935706E-002
E = -225.386649905295
Variance = 0.876487188572341 +/- 9.668408368224255E-004
PT norm = 0.196249924556856 +/- 3.648713051091040E-005
PT2 = -0.174895077242008 +/- 1.133837679261866E-004
rPT2 = -0.168408968683405 +/- 1.091788501025987E-004
E+PT2 = -225.561544982537 +/- 1.133837679261866E-004
E+rPT2 = -225.555058873978 +/- 1.091788501025987E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.163398813083
Vee = 239.045651502177
Vecp = 0.000000000000000E+000
T = 225.226747834399
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2017 -225.60523539
-0.2399 -225.60211306
-0.2799 -225.59853477
-0.3209 -225.59557264
-0.3622 -225.59384962
-0.4035 -225.59067146
-0.4424 -225.58743888
=========== ===================
* Number of unique alpha determinants 2168
* Number of unique beta determinants 2168
.. >>>>> [ RES MEM : 1.763607 GB ] [ VIRT MEM : 11.953419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.411651 s ] [ CPU TIME: 6290.501600 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2586651220917702E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.3866499053 0.010476 0.961E-02
1 -225.4226648170 0.008380 0.142E-03
2 -225.4231135965 0.008439 0.561E-05
3 -225.4231302034 0.008455 0.283E-06
4 -225.4231310751 0.008449 0.144E-07
5 -225.4231311186 0.008449 0.949E-09
6 -225.4231311213 0.008449 0.579E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.771072 GB ] [ VIRT MEM : 11.963207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.473810 s ] [ CPU TIME: 6298.458625 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.768620 GB ] [ VIRT MEM : 11.958313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.474476 s ] [ CPU TIME: 6298.550248 s ] <<<<< ..
* Energy of state 1 -225.4231311212826
* S^2 of state 1 0.8449285600409395E-02
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.768990 GB ] [ VIRT MEM : 11.958313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.303996 s ] [ CPU TIME: 6471.428005 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.769665 GB ] [ VIRT MEM : 11.958313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.314584 s ] [ CPU TIME: 6472.115087 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.4231311212826
.. >>>>> [ RES MEM : 1.768612 GB ] [ VIRT MEM : 11.954407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.320343 s ] [ CPU TIME: 6472.856207 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 82
.. >>>>> [ RES MEM : 1.768612 GB ] [ VIRT MEM : 11.954407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.324197 s ] [ CPU TIME: 6473.348988 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10499
* Number of fragmented tasks 259
* Number of threads for PT2 128
* Memory (Gb) 0.2042889326810837
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.567515 0.109E-02 0.777357 0.114E-01 0.029454 0.126E-03 3.2265
22 -225.567478 0.145E-03 0.773078 0.112E-02 0.029548 0.269E-04 4.2291
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.953656219119441E-002
-------
.. >>>>> [ RES MEM : 2.023777 GB ] [ VIRT MEM : 12.199997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.086458 s ] [ CPU TIME: 7063.316317 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.023777 GB ] [ VIRT MEM : 12.199997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.090826 s ] [ CPU TIME: 7063.490487 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8074519225624507
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.42313112
# PT2 -0.14430287 0.00014461
# rPT2 -0.14016294 0.00014046
#
# E+PT2 -225.56743399 0.00014461
# E+rPT2 -225.56329406 0.00014046
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 8.449285600409395E-003
E = -225.423131121283
Variance = 0.772950442638586 +/- 1.102201473410988E-003
PT norm = 0.171862044067893 +/- 7.014272476165312E-005
PT2 = -0.144302867598064 +/- 1.446124627298740E-004
rPT2 = -0.140162936312762 +/- 1.404636494133738E-004
E+PT2 = -225.567433988881 +/- 1.446124627298740E-004
E+rPT2 = -225.563294057595 +/- 1.404636494133738E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.176237396297
Vee = 238.995092782804
Vecp = 0.000000000000000E+000
T = 225.253663920998
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1684 -225.60415882
-0.2017 -225.60469086
-0.2399 -225.60305743
-0.2799 -225.60045161
-0.3209 -225.59795202
-0.3622 -225.59624594
-0.4035 -225.59349323
=========== ===================
* Number of unique alpha determinants 4105
* Number of unique beta determinants 4104
.. >>>>> [ RES MEM : 2.026623 GB ] [ VIRT MEM : 12.199997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.197252 s ] [ CPU TIME: 7217.368122 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.5037695914506912E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4231311213 0.008449 0.728E-02
1 -225.4522952670 0.006402 0.160E-03
2 -225.4527260136 0.006348 0.754E-05
3 -225.4527491348 0.006355 0.412E-06
4 -225.4527505088 0.006344 0.249E-07
5 -225.4527505886 0.006343 0.174E-08
6 -225.4527505941 0.006343 0.128E-09
7 -225.4527505945 0.006343 0.850E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.041061 GB ] [ VIRT MEM : 12.225407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.335114 s ] [ CPU TIME: 7235.010233 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.032799 GB ] [ VIRT MEM : 12.210255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.336581 s ] [ CPU TIME: 7235.199737 s ] <<<<< ..
* Energy of state 1 -225.4527505944698
* S^2 of state 1 0.6343366039772209E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.022648 GB ] [ VIRT MEM : 12.203907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.835611 s ] [ CPU TIME: 7399.079739 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.021702 GB ] [ VIRT MEM : 12.199997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.845238 s ] [ CPU TIME: 7400.313598 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.4527505944698
.. >>>>> [ RES MEM : 2.025967 GB ] [ VIRT MEM : 12.205784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.852285 s ] [ CPU TIME: 7401.215938 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 89
.. >>>>> [ RES MEM : 2.025967 GB ] [ VIRT MEM : 12.205784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.855509 s ] [ CPU TIME: 7401.628970 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21044
* Number of fragmented tasks 282
* Number of threads for PT2 128
* Memory (Gb) 0.4007845208048820
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.572694 0.482E-03 0.684653 0.287E-02 0.022911 0.108E-03 4.2244
18 -225.573112 0.266E-03 0.685324 0.238E-02 0.023020 0.357E-04 5.4682
27 -225.573216 0.243E-03 0.685133 0.200E-02 0.023055 0.345E-04 6.7205
33 -225.573274 0.214E-03 0.685600 0.175E-02 0.023064 0.298E-04 7.7740
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.304443504415425E-002
-------
.. >>>>> [ RES MEM : 2.381908 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.345149 s ] [ CPU TIME: 8449.119789 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.381908 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.348192 s ] [ CPU TIME: 8449.131261 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8398805351794056
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.45275059
# PT2 -0.12041579 0.00020427
# rPT2 -0.11770338 0.00019966
#
# E+PT2 -225.57316638 0.00020427
# E+rPT2 -225.57045397 0.00019966
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 6.343366039772209E-003
E = -225.452750594470
Variance = 0.684983925410530 +/- 1.668178512236731E-003
PT norm = 0.151803936194534 +/- 9.342133859498198E-005
PT2 = -0.120415788131211 +/- 2.042650147538346E-004
rPT2 = -0.117703380231000 +/- 1.996638735882656E-004
E+PT2 = -225.573166382601 +/- 2.042650147538346E-004
E+rPT2 = -225.570453974701 +/- 1.996638735882656E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.173614605564
Vee = 238.940456494954
Vecp = 0.000000000000000E+000
T = 225.276057944927
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1402 -225.60797682
-0.1684 -225.60600483
-0.2017 -225.60559006
-0.2399 -225.60420513
-0.2799 -225.60206130
-0.3209 -225.59988371
-0.3622 -225.59825788
=========== ===================
* Number of unique alpha determinants 7445
* Number of unique beta determinants 7444
.. >>>>> [ RES MEM : 2.385590 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.995583 s ] [ CPU TIME: 8607.104680 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.9659492224454880E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4527505945 0.006343 0.535E-02
1 -225.4755675191 0.004973 0.192E-03
2 -225.4759533882 0.004930 0.162E-04
3 -225.4759867872 0.004945 0.991E-06
4 -225.4759897767 0.004939 0.822E-07
5 -225.4759900179 0.004940 0.626E-08
6 -225.4759900368 0.004940 0.488E-09
7 -225.4759900383 0.004941 0.393E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.414097 GB ] [ VIRT MEM : 12.589867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.340107 s ] [ CPU TIME: 8651.208562 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.397652 GB ] [ VIRT MEM : 12.559586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.342652 s ] [ CPU TIME: 8651.538112 s ] <<<<< ..
* Energy of state 1 -225.4759900383084
* S^2 of state 1 0.4940671638701137E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.399128 GB ] [ VIRT MEM : 12.559586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.942546 s ] [ CPU TIME: 8825.993065 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 95
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.379734 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.971918 s ] [ CPU TIME: 8829.371469 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.4759900383084
.. >>>>> [ RES MEM : 2.380486 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.982381 s ] [ CPU TIME: 8830.710408 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 95
.. >>>>> [ RES MEM : 2.380486 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.985191 s ] [ CPU TIME: 8831.071436 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 46084
* Number of fragmented tasks 4245
* Number of threads for PT2 128
* Memory (Gb) 0.7937754586338996
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.577360 0.287E-03 0.607144 0.189E-02 0.018261 0.131E-03 4.4208
8 -225.578181 0.400E-03 0.611252 0.249E-02 0.018417 0.791E-04 5.4958
12 -225.578269 0.303E-03 0.611717 0.195E-02 0.018433 0.557E-04 6.5778
18 -225.578286 0.280E-03 0.611655 0.184E-02 0.018439 0.508E-04 7.8310
23 -225.578209 0.252E-03 0.611753 0.178E-02 0.018411 0.422E-04 8.9164
28 -225.578264 0.238E-03 0.612146 0.163E-02 0.018420 0.390E-04 10.0887
32 -225.578171 0.205E-03 0.611322 0.147E-02 0.018412 0.319E-04 11.1007
39 -225.578180 0.180E-03 0.611330 0.132E-02 0.018413 0.279E-04 12.1615
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.840986109787087E-002
-------
.. >>>>> [ RES MEM : 2.796364 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.788269 s ] [ CPU TIME: 10452.600048 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 95
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.796364 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.791771 s ] [ CPU TIME: 10452.691003 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8646109966100607
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47599004
# PT2 -0.10216326 0.00018151
# rPT2 -0.10031645 0.00017823
#
# E+PT2 -225.57815330 0.00018151
# E+rPT2 -225.57630649 0.00017823
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.940671638701137E-003
E = -225.475990038308
Variance = 0.611100612839473 +/- 1.307948018767094E-003
PT norm = 0.135682943282753 +/- 1.018915980102295E-004
PT2 = -0.102163263939238 +/- 1.815133624375766E-004
rPT2 = -0.100316451992230 +/- 1.782321336145555E-004
E+PT2 = -225.578153302248 +/- 1.815133624375766E-004
E+rPT2 = -225.576306490301 +/- 1.782321336145555E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.140066313369
Vee = 238.875945370318
Vecp = 0.000000000000000E+000
T = 225.283781333530
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1177 -225.61007344
-0.1402 -225.60896390
-0.1684 -225.60730578
-0.2017 -225.60657747
-0.2399 -225.60529039
-0.2799 -225.60342113
-0.3209 -225.60147755
=========== ===================
* Number of unique alpha determinants 13271
* Number of unique beta determinants 13271
.. >>>>> [ RES MEM : 2.801819 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.723620 s ] [ CPU TIME: 10611.363200 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1845482587814331
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4759900383 0.004941 0.394E-02
1 -225.4942784335 0.004307 0.227E-03
2 -225.4945978782 0.004314 0.197E-04
3 -225.4946375452 0.004343 0.119E-05
4 -225.4946413333 0.004345 0.109E-06
5 -225.4946416703 0.004345 0.934E-08
6 -225.4946417002 0.004346 0.898E-09
7 -225.4946417031 0.004346 0.933E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.875755 GB ] [ VIRT MEM : 13.039719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.596696 s ] [ CPU TIME: 10722.677126 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.842838 GB ] [ VIRT MEM : 12.980141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.601587 s ] [ CPU TIME: 10723.307545 s ] <<<<< ..
* Energy of state 1 -225.4946417031312
* S^2 of state 1 0.4346186251800609E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.806931 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.044634 s ] [ CPU TIME: 10901.274158 s ] <<<<< ..
* Number of generators 81919
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.806931 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.076279 s ] [ CPU TIME: 10905.008066 s ] <<<<< ..
* Number of selectors 81919
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.4946417031312
.. >>>>> [ RES MEM : 2.817177 GB ] [ VIRT MEM : 12.950375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.107420 s ] [ CPU TIME: 10908.994141 s ] <<<<< ..
* Number of generators 81919
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.817177 GB ] [ VIRT MEM : 12.950375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.109672 s ] [ CPU TIME: 10909.279234 s ] <<<<< ..
* Number of selectors 81919
* pt2_n_tasks_max 9
* Number of tasks 93525
* Number of fragmented tasks 4840
* Number of threads for PT2 128
* Memory (Gb) 1.579757091142237
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.583846 0.218E-02 0.560241 0.157E-01 0.015213 0.318E-03 8.7915
4 -225.583339 0.150E-02 0.555882 0.110E-01 0.015156 0.217E-03 10.3530
5 -225.584430 0.156E-02 0.565045 0.120E-01 0.015282 0.210E-03 11.9095
6 -225.584066 0.131E-02 0.561371 0.103E-01 0.015253 0.175E-03 13.2271
7 -225.584008 0.115E-02 0.560651 0.885E-02 0.015252 0.160E-03 14.2965
8 -225.583640 0.105E-02 0.557835 0.803E-02 0.015202 0.143E-03 15.5384
10 -225.583472 0.790E-03 0.556197 0.608E-02 0.015185 0.109E-03 16.8465
12 -225.583323 0.648E-03 0.554497 0.480E-02 0.015176 0.970E-04 17.9737
14 -225.583327 0.542E-03 0.554508 0.419E-02 0.015181 0.815E-04 19.4287
17 -225.583092 0.478E-03 0.552828 0.361E-02 0.015145 0.720E-04 20.4502
19 -225.582834 0.474E-03 0.550256 0.357E-02 0.015124 0.706E-04 21.9801
22 -225.582903 0.430E-03 0.551050 0.313E-02 0.015128 0.652E-04 23.5979
24 -225.582946 0.394E-03 0.551309 0.288E-02 0.015136 0.590E-04 24.5992
27 -225.582962 0.410E-03 0.551543 0.298E-02 0.015137 0.607E-04 25.9765
29 -225.582822 0.417E-03 0.550698 0.308E-02 0.015114 0.607E-04 27.3769
31 -225.582747 0.389E-03 0.550118 0.288E-02 0.015104 0.566E-04 28.4309
33 -225.582787 0.356E-03 0.550418 0.270E-02 0.015109 0.506E-04 29.4975
35 -225.582661 0.348E-03 0.549407 0.267E-02 0.015092 0.488E-04 30.6274
39 -225.582638 0.331E-03 0.549413 0.256E-02 0.015085 0.459E-04 31.7655
42 -225.582695 0.315E-03 0.549964 0.251E-02 0.015089 0.416E-04 33.1317
45 -225.582701 0.294E-03 0.549768 0.231E-02 0.015095 0.397E-04 34.3982
48 -225.582698 0.273E-03 0.549918 0.213E-02 0.015091 0.372E-04 35.4214
51 -225.582672 0.259E-03 0.549837 0.205E-02 0.015086 0.351E-04 36.5945
55 -225.582588 0.235E-03 0.549278 0.185E-02 0.015072 0.318E-04 37.7209
61 -225.582626 0.226E-03 0.549704 0.179E-02 0.015075 0.301E-04 38.9062
67 -225.582809 0.219E-03 0.550863 0.172E-02 0.015104 0.294E-04 40.2401
71 -225.582758 0.209E-03 0.550380 0.164E-02 0.015098 0.281E-04 41.2801
76 -225.582721 0.208E-03 0.550080 0.163E-02 0.015094 0.280E-04 42.6165
80 -225.582673 0.205E-03 0.549707 0.159E-02 0.015087 0.280E-04 44.0114
85 -225.582703 0.197E-03 0.549799 0.154E-02 0.015094 0.268E-04 45.0330
90 -225.582647 0.188E-03 0.549263 0.147E-02 0.015089 0.256E-04 46.0514
93 -225.582667 0.185E-03 0.549348 0.144E-02 0.015092 0.251E-04 47.0573
97 -225.582720 0.181E-03 0.549761 0.141E-02 0.015099 0.248E-04 48.1378
104 -225.582641 0.177E-03 0.549142 0.138E-02 0.015089 0.241E-04 49.5387
111 -225.582682 0.172E-03 0.549534 0.134E-02 0.015093 0.234E-04 50.8976
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.509107608155749E-002
-------
.. >>>>> [ RES MEM : 3.972454 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.029063 s ] [ CPU TIME: 17521.013641 s ] <<<<< ..
* Number of generators 81919
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.972454 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.031998 s ] [ CPU TIME: 17521.141799 s ] <<<<< ..
* Number of selectors 81919
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8837579913741067
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49464170
# PT2 -0.08802539 0.00017073
# rPT2 -0.08671674 0.00016820
#
# E+PT2 -225.58266709 0.00017073
# E+rPT2 -225.58135844 0.00016820
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.346186251800609E-003
E = -225.494641703131
Variance = 0.549401643725313 +/- 1.331811607680170E-003
PT norm = 0.122845740998854 +/- 9.421540179230862E-005
PT2 = -8.802538848305473E-002 +/- 1.707349084254679E-004
rPT2 = -8.671673956867919E-002 +/- 1.681966401325650E-004
E+PT2 = -225.582667091614 +/- 1.707349084254679E-004
E+rPT2 = -225.581358442700 +/- 1.681966401325650E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.142442803627
Vee = 238.836300897651
Vecp = 0.000000000000000E+000
T = 225.307150631632
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1003 -225.61357154
-0.1177 -225.61171539
-0.1402 -225.61029517
-0.1684 -225.60864839
-0.2017 -225.60770577
-0.2399 -225.60642931
-0.2799 -225.60471379
=========== ===================
* Number of unique alpha determinants 23187
* Number of unique beta determinants 23187
.. >>>>> [ RES MEM : 3.989388 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316.137524 s ] [ CPU TIME: 17737.174259 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3513427823781967
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4946417031 0.004346 0.307E-02
1 -225.5099029309 0.003914 0.202E-03
2 -225.5101771993 0.003932 0.145E-04
3 -225.5102092806 0.003966 0.119E-05
4 -225.5102130471 0.003977 0.124E-06
5 -225.5102134451 0.003982 0.134E-07
6 -225.5102134902 0.003985 0.151E-08
7 -225.5102134952 0.003986 0.164E-09
8 -225.5102134958 0.003986 0.172E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.142757 GB ] [ VIRT MEM : 14.369804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.233926 s ] [ CPU TIME: 18176.042785 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.069492 GB ] [ VIRT MEM : 14.251633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.244430 s ] [ CPU TIME: 18177.387230 s ] <<<<< ..
* Energy of state 1 -225.5102134957578
* S^2 of state 1 0.3986380809797517E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.983425 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.539744 s ] [ CPU TIME: 18357.220606 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.986359 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.630553 s ] [ CPU TIME: 18368.365657 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.5102134957578
.. >>>>> [ RES MEM : 4.009041 GB ] [ VIRT MEM : 14.193531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.690830 s ] [ CPU TIME: 18376.080353 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.009041 GB ] [ VIRT MEM : 14.193531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.693452 s ] [ CPU TIME: 18376.416594 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 184325
* Number of fragmented tasks 5433
* Number of threads for PT2 128
* Memory (Gb) 3.151720161736011
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.584848 0.808E-03 0.482007 0.590E-02 0.012311 0.124E-03 29.4350
4 -225.585081 0.558E-03 0.481180 0.320E-02 0.012390 0.115E-03 34.1632
5 -225.585201 0.447E-03 0.484238 0.438E-02 0.012364 0.836E-04 38.1872
6 -225.584922 0.449E-03 0.482153 0.369E-02 0.012327 0.784E-04 41.7900
7 -225.584984 0.364E-03 0.481307 0.311E-02 0.012363 0.737E-04 44.5773
8 -225.585175 0.360E-03 0.482193 0.295E-02 0.012401 0.720E-04 48.1978
9 -225.585408 0.387E-03 0.482986 0.267E-02 0.012455 0.836E-04 51.0698
11 -225.585966 0.508E-03 0.486563 0.302E-02 0.012546 0.100E-03 53.1450
12 -225.585966 0.482E-03 0.487294 0.286E-02 0.012530 0.926E-04 55.2583
13 -225.586267 0.528E-03 0.490502 0.379E-02 0.012554 0.893E-04 56.7060
14 -225.586470 0.531E-03 0.492435 0.399E-02 0.012572 0.849E-04 59.2386
15 -225.586257 0.546E-03 0.490781 0.412E-02 0.012544 0.848E-04 60.8083
17 -225.586260 0.518E-03 0.490622 0.377E-02 0.012548 0.827E-04 62.0196
18 -225.586052 0.523E-03 0.489376 0.380E-02 0.012512 0.820E-04 63.7991
19 -225.586281 0.550E-03 0.490588 0.376E-02 0.012554 0.902E-04 65.9496
20 -225.586196 0.528E-03 0.490308 0.357E-02 0.012535 0.876E-04 67.9706
22 -225.585999 0.506E-03 0.489305 0.342E-02 0.012496 0.849E-04 69.5801
24 -225.586060 0.521E-03 0.489481 0.358E-02 0.012510 0.850E-04 72.1353
26 -225.586005 0.482E-03 0.489344 0.331E-02 0.012498 0.787E-04 73.9628
27 -225.586010 0.463E-03 0.489600 0.320E-02 0.012494 0.758E-04 75.8904
28 -225.585923 0.458E-03 0.488690 0.317E-02 0.012486 0.744E-04 77.9400
29 -225.585922 0.440E-03 0.488841 0.307E-02 0.012483 0.707E-04 79.4528
30 -225.585934 0.419E-03 0.488770 0.291E-02 0.012487 0.672E-04 81.0729
31 -225.585913 0.402E-03 0.488608 0.279E-02 0.012484 0.642E-04 83.2303
33 -225.585766 0.392E-03 0.487465 0.279E-02 0.012463 0.613E-04 84.6727
34 -225.585743 0.381E-03 0.487273 0.271E-02 0.012460 0.595E-04 86.2119
35 -225.585728 0.368E-03 0.487072 0.267E-02 0.012460 0.562E-04 87.5165
37 -225.585767 0.357E-03 0.487071 0.257E-02 0.012471 0.551E-04 88.7300
39 -225.585675 0.334E-03 0.486443 0.241E-02 0.012458 0.521E-04 90.0783
41 -225.585460 0.354E-03 0.484679 0.259E-02 0.012431 0.536E-04 92.7067
42 -225.585471 0.345E-03 0.484762 0.258E-02 0.012433 0.507E-04 93.8516
43 -225.585517 0.340E-03 0.485033 0.253E-02 0.012441 0.501E-04 95.1092
45 -225.585442 0.336E-03 0.484368 0.248E-02 0.012433 0.495E-04 96.6185
47 -225.585380 0.324E-03 0.483965 0.239E-02 0.012422 0.480E-04 98.1793
49 -225.585331 0.310E-03 0.483709 0.229E-02 0.012413 0.461E-04 99.5120
50 -225.585352 0.304E-03 0.483935 0.226E-02 0.012414 0.451E-04 100.7296
52 -225.585281 0.291E-03 0.483517 0.219E-02 0.012402 0.428E-04 101.9492
54 -225.585267 0.283E-03 0.483715 0.213E-02 0.012394 0.416E-04 103.5837
57 -225.585207 0.271E-03 0.483199 0.204E-02 0.012387 0.397E-04 104.6047
59 -225.585191 0.267E-03 0.483121 0.200E-02 0.012384 0.395E-04 105.6987
61 -225.585128 0.262E-03 0.482693 0.196E-02 0.012374 0.389E-04 106.9958
63 -225.585186 0.260E-03 0.483168 0.194E-02 0.012381 0.385E-04 108.3949
65 -225.585199 0.252E-03 0.483248 0.186E-02 0.012383 0.376E-04 109.5072
69 -225.585245 0.247E-03 0.483718 0.184E-02 0.012387 0.362E-04 111.5370
73 -225.585170 0.239E-03 0.483170 0.178E-02 0.012376 0.350E-04 113.0615
75 -225.585212 0.234E-03 0.483557 0.176E-02 0.012381 0.340E-04 114.5740
77 -225.585220 0.231E-03 0.483570 0.172E-02 0.012382 0.337E-04 116.1167
79 -225.585233 0.226E-03 0.483691 0.168E-02 0.012383 0.329E-04 117.3659
80 -225.585280 0.228E-03 0.484025 0.169E-02 0.012390 0.333E-04 118.3781
83 -225.585309 0.222E-03 0.484190 0.164E-02 0.012395 0.324E-04 119.4713
85 -225.585320 0.217E-03 0.484316 0.161E-02 0.012396 0.317E-04 121.1601
87 -225.585312 0.213E-03 0.484277 0.158E-02 0.012394 0.311E-04 122.8056
91 -225.585317 0.208E-03 0.484396 0.154E-02 0.012393 0.304E-04 124.6361
93 -225.585335 0.208E-03 0.484536 0.157E-02 0.012396 0.301E-04 125.8326
96 -225.585339 0.207E-03 0.484569 0.157E-02 0.012397 0.296E-04 127.0295
98 -225.585387 0.208E-03 0.484914 0.157E-02 0.012404 0.302E-04 128.1442
103 -225.585373 0.203E-03 0.484841 0.153E-02 0.012401 0.292E-04 129.6967
104 -225.585422 0.207E-03 0.485224 0.156E-02 0.012407 0.296E-04 130.7370
107 -225.585442 0.207E-03 0.485353 0.155E-02 0.012410 0.297E-04 131.9739
111 -225.585496 0.204E-03 0.485844 0.154E-02 0.012417 0.290E-04 133.8453
114 -225.585532 0.200E-03 0.486079 0.151E-02 0.012422 0.286E-04 135.3973
118 -225.585545 0.196E-03 0.486209 0.148E-02 0.012423 0.280E-04 136.4682
120 -225.585539 0.193E-03 0.486164 0.146E-02 0.012423 0.276E-04 137.5842
123 -225.585560 0.186E-03 0.486182 0.141E-02 0.012428 0.266E-04 139.2513
125 -225.585559 0.184E-03 0.486179 0.139E-02 0.012428 0.262E-04 140.7904
126 -225.585565 0.182E-03 0.486267 0.138E-02 0.012428 0.260E-04 141.8957
131 -225.585537 0.179E-03 0.486050 0.136E-02 0.012424 0.256E-04 143.5246
134 -225.585562 0.176E-03 0.486267 0.133E-02 0.012427 0.251E-04 144.7953
138 -225.585585 0.170E-03 0.486502 0.128E-02 0.012429 0.243E-04 146.2570
142 -225.585611 0.169E-03 0.486645 0.128E-02 0.012433 0.242E-04 147.9237
146 -225.585548 0.160E-03 0.486221 0.122E-02 0.012423 0.224E-04 149.4231
148 -225.585579 0.159E-03 0.486480 0.122E-02 0.012427 0.223E-04 150.4717
151 -225.585591 0.156E-03 0.486590 0.120E-02 0.012429 0.219E-04 151.7684
153 -225.585543 0.153E-03 0.486249 0.117E-02 0.012421 0.215E-04 153.1896
155 -225.585591 0.156E-03 0.486641 0.120E-02 0.012427 0.219E-04 154.3952
158 -225.585597 0.154E-03 0.486709 0.119E-02 0.012428 0.215E-04 155.7461
160 -225.585587 0.153E-03 0.486665 0.117E-02 0.012426 0.213E-04 156.8071
163 -225.585577 0.151E-03 0.486561 0.116E-02 0.012425 0.210E-04 158.1595
168 -225.585576 0.149E-03 0.486531 0.114E-02 0.012425 0.207E-04 159.6466
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.242351572185788E-002
-------
.. >>>>> [ RES MEM : 4.211899 GB ] [ VIRT MEM : 14.330189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 640.513704 s ] [ CPU TIME: 38978.413257 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.211899 GB ] [ VIRT MEM : 14.330189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 640.516890 s ] [ CPU TIME: 38978.416329 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9006662346843161
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.51021350
# PT2 -0.07535409 0.00014803
# rPT2 -0.07442942 0.00014621
#
# E+PT2 -225.58556759 0.00014803
# E+rPT2 -225.58464292 0.00014621
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.986380809797517E-003
E = -225.510213495758
Variance = 0.486477071525055 +/- 1.139337658045645E-003
PT norm = 0.111460825951802 +/- 9.244403145975257E-005
PT2 = -7.535409493332534E-002 +/- 1.480303441241404E-004
rPT2 = -7.442941986545806E-002 +/- 1.462138540100926E-004
E+PT2 = -225.585567590691 +/- 1.480303441241404E-004
E+rPT2 = -225.584642915623 +/- 1.462138540100926E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.137749404268
Vee = 238.797546531854
Vecp = 0.000000000000000E+000
T = 225.325639805444
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0867 -225.60453834
-0.1003 -225.60891208
-0.1177 -225.60974495
-0.1402 -225.60949540
-0.1684 -225.60853306
-0.2017 -225.60783346
-0.2399 -225.60678344
=========== ===================
* Number of unique alpha determinants 39808
* Number of unique beta determinants 39809
.. >>>>> [ RES MEM : 4.301796 GB ] [ VIRT MEM : 14.408337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 685.297864 s ] [ CPU TIME: 39218.419063 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6680827513337135
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5102134958 0.003986 0.248E-02
1 -225.5233050851 0.003751 0.230E-03
2 -225.5235561073 0.003796 0.180E-04
3 -225.5235961122 0.003821 0.133E-05
4 -225.5236007553 0.003834 0.183E-06
5 -225.5236013726 0.003836 0.233E-07
6 -225.5236014556 0.003839 0.345E-08
7 -225.5236014672 0.003840 0.475E-09
8 -225.5236014689 0.003840 0.601E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.598660 GB ] [ VIRT MEM : 14.800438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1064.343787 s ] [ CPU TIME: 39925.488867 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.295914 GB ] [ VIRT MEM : 14.408337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1064.379220 s ] [ CPU TIME: 39930.023912 s ] <<<<< ..
* Energy of state 1 -225.5236014688727
* S^2 of state 1 0.3839751418418622E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.289165 GB ] [ VIRT MEM : 14.408337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1072.393172 s ] [ CPU TIME: 40122.046246 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.288036 GB ] [ VIRT MEM : 14.396606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1072.586038 s ] [ CPU TIME: 40144.081063 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.5236014688727
.. >>>>> [ RES MEM : 4.316814 GB ] [ VIRT MEM : 14.422676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1072.698454 s ] [ CPU TIME: 40158.469743 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.318104 GB ] [ VIRT MEM : 14.422676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1072.703904 s ] [ CPU TIME: 40159.166603 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 360556
* Number of fragmented tasks 5972
* Number of threads for PT2 128
* Memory (Gb) 6.295646233856678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.588885 0.141E-02 0.436559 0.103E-01 0.010358 0.213E-03 67.0986
4 -225.589028 0.987E-03 0.436215 0.730E-02 0.010405 0.155E-03 78.0738
5 -225.589481 0.909E-03 0.440482 0.741E-02 0.010453 0.129E-03 85.8464
6 -225.589664 0.765E-03 0.442808 0.651E-02 0.010458 0.104E-03 94.5566
7 -225.589355 0.715E-03 0.440006 0.613E-02 0.010422 0.938E-04 99.7905
8 -225.589623 0.678E-03 0.442500 0.590E-02 0.010453 0.870E-04 107.7123
9 -225.589799 0.622E-03 0.443433 0.531E-02 0.010484 0.822E-04 114.9328
10 -225.590036 0.595E-03 0.444664 0.483E-02 0.010526 0.837E-04 116.2695
11 -225.589897 0.549E-03 0.443175 0.455E-02 0.010515 0.760E-04 118.8836
12 -225.589693 0.542E-03 0.441515 0.460E-02 0.010488 0.723E-04 122.2396
13 -225.589273 0.644E-03 0.438668 0.512E-02 0.010426 0.882E-04 124.5929
14 -225.589568 0.653E-03 0.441029 0.519E-02 0.010466 0.895E-04 129.3991
15 -225.589569 0.618E-03 0.440908 0.490E-02 0.010465 0.845E-04 132.1542
17 -225.589521 0.595E-03 0.440354 0.471E-02 0.010464 0.812E-04 134.5242
18 -225.589633 0.555E-03 0.442306 0.470E-02 0.010458 0.732E-04 137.2992
19 -225.589382 0.572E-03 0.440460 0.475E-02 0.010423 0.758E-04 141.6905
20 -225.589495 0.554E-03 0.440891 0.453E-02 0.010446 0.755E-04 146.7558
22 -225.589407 0.516E-03 0.440792 0.423E-02 0.010425 0.714E-04 149.8334
23 -225.589170 0.534E-03 0.438943 0.427E-02 0.010395 0.745E-04 151.1582
24 -225.589025 0.531E-03 0.437535 0.433E-02 0.010380 0.728E-04 153.5002
25 -225.589114 0.512E-03 0.438408 0.421E-02 0.010389 0.700E-04 154.9983
26 -225.589166 0.495E-03 0.439045 0.410E-02 0.010391 0.673E-04 156.4017
27 -225.589186 0.486E-03 0.439042 0.404E-02 0.010397 0.651E-04 160.7512
28 -225.589168 0.469E-03 0.438824 0.390E-02 0.010396 0.628E-04 163.8976
29 -225.589280 0.461E-03 0.439432 0.379E-02 0.010415 0.616E-04 167.4662
30 -225.589213 0.454E-03 0.438891 0.374E-02 0.010406 0.597E-04 170.1114
31 -225.589281 0.431E-03 0.439050 0.347E-02 0.010422 0.579E-04 171.8163
32 -225.589393 0.417E-03 0.440156 0.339E-02 0.010432 0.561E-04 174.6297
33 -225.589370 0.405E-03 0.439882 0.329E-02 0.010431 0.543E-04 176.2259
34 -225.589403 0.397E-03 0.440229 0.321E-02 0.010432 0.535E-04 178.9471
35 -225.589371 0.386E-03 0.440051 0.312E-02 0.010427 0.522E-04 180.5421
36 -225.589363 0.375E-03 0.440047 0.303E-02 0.010425 0.508E-04 182.0013
38 -225.589293 0.356E-03 0.439173 0.291E-02 0.010421 0.476E-04 184.3127
39 -225.589491 0.380E-03 0.440816 0.310E-02 0.010446 0.506E-04 185.5329
41 -225.589540 0.372E-03 0.440897 0.305E-02 0.010458 0.491E-04 188.8491
42 -225.589474 0.369E-03 0.440370 0.303E-02 0.010449 0.487E-04 191.3523
43 -225.589563 0.371E-03 0.441013 0.302E-02 0.010462 0.494E-04 193.7598
45 -225.589576 0.355E-03 0.441187 0.291E-02 0.010463 0.471E-04 195.6580
47 -225.589442 0.338E-03 0.439962 0.278E-02 0.010448 0.446E-04 198.7895
48 -225.589385 0.336E-03 0.439512 0.276E-02 0.010441 0.442E-04 199.8600
49 -225.589485 0.338E-03 0.440413 0.278E-02 0.010452 0.442E-04 200.9063
50 -225.589414 0.339E-03 0.439834 0.279E-02 0.010443 0.442E-04 202.8931
51 -225.589339 0.341E-03 0.439205 0.281E-02 0.010434 0.443E-04 204.5066
52 -225.589335 0.336E-03 0.439128 0.277E-02 0.010434 0.435E-04 205.5563
54 -225.589295 0.346E-03 0.438723 0.285E-02 0.010431 0.448E-04 208.1564
56 -225.589243 0.332E-03 0.438198 0.272E-02 0.010426 0.431E-04 209.7004
58 -225.589218 0.325E-03 0.437915 0.265E-02 0.010425 0.425E-04 211.6541
60 -225.589156 0.323E-03 0.437351 0.263E-02 0.010418 0.422E-04 212.6571
62 -225.589080 0.317E-03 0.436668 0.260E-02 0.010410 0.412E-04 214.8431
63 -225.589064 0.312E-03 0.436542 0.257E-02 0.010408 0.405E-04 216.3038
67 -225.589090 0.295E-03 0.436646 0.243E-02 0.010413 0.383E-04 217.9095
68 -225.589105 0.291E-03 0.436662 0.239E-02 0.010417 0.379E-04 219.6495
70 -225.588949 0.298E-03 0.435465 0.243E-02 0.010395 0.389E-04 220.7951
71 -225.588971 0.294E-03 0.435637 0.240E-02 0.010398 0.384E-04 222.7417
74 -225.588980 0.294E-03 0.435686 0.239E-02 0.010399 0.383E-04 225.8503
77 -225.589024 0.286E-03 0.436011 0.232E-02 0.010406 0.375E-04 228.8945
78 -225.589013 0.283E-03 0.435949 0.229E-02 0.010404 0.371E-04 230.1698
80 -225.589019 0.277E-03 0.436042 0.224E-02 0.010403 0.363E-04 232.0287
81 -225.588997 0.274E-03 0.435839 0.223E-02 0.010401 0.360E-04 233.1171
83 -225.589041 0.272E-03 0.436082 0.220E-02 0.010408 0.358E-04 234.4075
84 -225.589027 0.269E-03 0.435944 0.217E-02 0.010407 0.354E-04 235.9709
86 -225.589007 0.261E-03 0.435778 0.210E-02 0.010405 0.346E-04 237.8987
87 -225.588957 0.263E-03 0.435356 0.212E-02 0.010399 0.348E-04 239.7321
89 -225.588956 0.257E-03 0.435337 0.207E-02 0.010399 0.340E-04 241.1773
91 -225.588970 0.251E-03 0.435403 0.202E-02 0.010402 0.333E-04 242.9138
92 -225.589003 0.251E-03 0.435635 0.202E-02 0.010406 0.333E-04 243.9882
94 -225.588996 0.248E-03 0.435498 0.199E-02 0.010407 0.329E-04 245.3012
96 -225.589028 0.244E-03 0.435689 0.195E-02 0.010412 0.325E-04 246.9833
97 -225.589028 0.241E-03 0.435695 0.193E-02 0.010413 0.321E-04 248.2047
100 -225.589017 0.237E-03 0.435617 0.190E-02 0.010411 0.315E-04 249.9682
103 -225.589034 0.231E-03 0.435785 0.185E-02 0.010412 0.307E-04 251.9563
104 -225.589068 0.231E-03 0.436063 0.185E-02 0.010416 0.307E-04 254.4754
105 -225.589057 0.229E-03 0.436006 0.184E-02 0.010415 0.304E-04 255.9423
110 -225.589051 0.222E-03 0.435941 0.178E-02 0.010414 0.294E-04 257.2513
111 -225.589048 0.220E-03 0.435873 0.177E-02 0.010414 0.292E-04 258.4832
113 -225.589057 0.216E-03 0.435911 0.174E-02 0.010416 0.287E-04 260.8055
115 -225.589057 0.214E-03 0.435852 0.171E-02 0.010417 0.286E-04 262.4899
118 -225.589097 0.212E-03 0.436199 0.170E-02 0.010421 0.282E-04 263.6817
120 -225.589090 0.212E-03 0.436235 0.170E-02 0.010419 0.282E-04 265.8069
122 -225.589078 0.211E-03 0.436135 0.169E-02 0.010417 0.280E-04 267.1140
123 -225.589084 0.209E-03 0.436181 0.168E-02 0.010418 0.278E-04 268.6842
124 -225.589113 0.210E-03 0.436393 0.168E-02 0.010422 0.279E-04 270.2551
125 -225.589118 0.208E-03 0.436432 0.167E-02 0.010423 0.277E-04 271.8670
127 -225.589121 0.206E-03 0.436487 0.166E-02 0.010422 0.275E-04 273.2777
128 -225.589113 0.205E-03 0.436447 0.164E-02 0.010421 0.273E-04 274.4340
131 -225.589120 0.201E-03 0.436547 0.161E-02 0.010421 0.267E-04 275.9696
133 -225.589087 0.200E-03 0.436258 0.162E-02 0.010417 0.265E-04 276.9822
135 -225.589091 0.197E-03 0.436326 0.160E-02 0.010418 0.261E-04 278.3130
137 -225.589090 0.196E-03 0.436324 0.158E-02 0.010417 0.259E-04 280.6172
139 -225.589055 0.195E-03 0.436064 0.157E-02 0.010412 0.259E-04 282.1153
141 -225.589010 0.195E-03 0.435727 0.156E-02 0.010406 0.260E-04 283.2562
142 -225.588996 0.194E-03 0.435602 0.156E-02 0.010405 0.259E-04 284.3515
143 -225.589026 0.195E-03 0.435865 0.157E-02 0.010408 0.260E-04 285.3531
145 -225.589077 0.196E-03 0.436250 0.157E-02 0.010415 0.262E-04 286.7736
147 -225.589038 0.195E-03 0.435892 0.156E-02 0.010411 0.260E-04 288.1821
149 -225.589041 0.193E-03 0.435964 0.154E-02 0.010410 0.257E-04 289.9679
152 -225.589023 0.190E-03 0.435810 0.152E-02 0.010409 0.254E-04 292.3713
153 -225.589026 0.189E-03 0.435811 0.151E-02 0.010409 0.252E-04 293.4666
154 -225.589025 0.187E-03 0.435848 0.150E-02 0.010408 0.248E-04 294.5856
156 -225.589018 0.184E-03 0.435776 0.148E-02 0.010408 0.245E-04 296.0930
158 -225.589033 0.188E-03 0.435911 0.150E-02 0.010409 0.252E-04 297.5048
160 -225.588997 0.187E-03 0.435607 0.149E-02 0.010405 0.251E-04 299.0920
162 -225.588999 0.186E-03 0.435660 0.149E-02 0.010405 0.248E-04 300.5032
163 -225.589013 0.185E-03 0.435734 0.147E-02 0.010407 0.247E-04 301.6487
167 -225.588957 0.184E-03 0.435322 0.147E-02 0.010399 0.246E-04 303.0825
168 -225.588966 0.183E-03 0.435362 0.146E-02 0.010401 0.245E-04 304.3636
170 -225.588965 0.181E-03 0.435355 0.144E-02 0.010401 0.243E-04 306.3371
171 -225.588988 0.182E-03 0.435515 0.144E-02 0.010404 0.243E-04 307.4160
172 -225.588989 0.181E-03 0.435566 0.144E-02 0.010403 0.242E-04 308.5267
174 -225.589013 0.177E-03 0.435763 0.141E-02 0.010406 0.238E-04 309.7163
176 -225.588990 0.176E-03 0.435580 0.140E-02 0.010403 0.236E-04 311.2739
179 -225.589033 0.175E-03 0.435957 0.140E-02 0.010408 0.235E-04 312.7527
181 -225.589011 0.174E-03 0.435799 0.139E-02 0.010405 0.234E-04 313.7627
182 -225.588991 0.168E-03 0.435687 0.134E-02 0.010401 0.224E-04 315.1891
186 -225.588955 0.165E-03 0.435443 0.132E-02 0.010396 0.221E-04 316.5258
189 -225.588949 0.164E-03 0.435361 0.131E-02 0.010396 0.220E-04 317.9579
191 -225.588986 0.163E-03 0.435636 0.130E-02 0.010401 0.218E-04 319.6594
193 -225.589007 0.163E-03 0.435790 0.130E-02 0.010404 0.217E-04 320.9768
195 -225.589017 0.161E-03 0.435906 0.129E-02 0.010404 0.215E-04 322.4623
198 -225.589011 0.159E-03 0.435932 0.127E-02 0.010402 0.213E-04 324.4074
201 -225.588999 0.157E-03 0.435819 0.125E-02 0.010401 0.211E-04 325.4739
205 -225.589028 0.155E-03 0.436062 0.124E-02 0.010405 0.208E-04 327.0050
207 -225.589042 0.152E-03 0.436158 0.121E-02 0.010407 0.204E-04 328.2355
212 -225.589034 0.149E-03 0.436087 0.118E-02 0.010406 0.200E-04 329.5665
214 -225.589037 0.147E-03 0.436129 0.118E-02 0.010406 0.198E-04 330.6833
216 -225.589062 0.147E-03 0.436336 0.118E-02 0.010409 0.197E-04 332.1299
218 -225.589057 0.146E-03 0.436292 0.116E-02 0.010409 0.197E-04 334.1078
222 -225.589086 0.144E-03 0.436517 0.115E-02 0.010413 0.195E-04 335.2046
224 -225.589078 0.144E-03 0.436438 0.114E-02 0.010412 0.193E-04 336.3839
226 -225.589062 0.143E-03 0.436309 0.113E-02 0.010410 0.192E-04 337.5693
228 -225.589065 0.142E-03 0.436313 0.113E-02 0.010411 0.191E-04 338.5994
230 -225.589103 0.142E-03 0.436585 0.113E-02 0.010416 0.191E-04 339.8679
232 -225.589114 0.141E-03 0.436658 0.112E-02 0.010418 0.190E-04 341.4851
235 -225.589099 0.140E-03 0.436578 0.111E-02 0.010415 0.188E-04 343.0703
241 -225.589092 0.137E-03 0.436493 0.109E-02 0.010415 0.185E-04 344.4968
243 -225.589118 0.139E-03 0.436660 0.110E-02 0.010419 0.188E-04 345.5337
245 -225.589129 0.139E-03 0.436715 0.109E-02 0.010421 0.187E-04 346.8805
250 -225.589128 0.137E-03 0.436703 0.109E-02 0.010421 0.185E-04 348.7386
253 -225.589121 0.136E-03 0.436639 0.108E-02 0.010420 0.184E-04 350.2738
256 -225.589116 0.135E-03 0.436601 0.107E-02 0.010419 0.183E-04 351.4578
257 -225.589111 0.135E-03 0.436552 0.107E-02 0.010419 0.182E-04 353.8592
263 -225.589100 0.131E-03 0.436466 0.103E-02 0.010418 0.178E-04 355.4230
265 -225.589093 0.130E-03 0.436402 0.103E-02 0.010417 0.177E-04 356.7810
266 -225.589093 0.130E-03 0.436389 0.102E-02 0.010417 0.177E-04 357.9466
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.041531776367508E-002
-------
.. >>>>> [ RES MEM : 7.467388 GB ] [ VIRT MEM : 17.930122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1433.250939 s ] [ CPU TIME: 86099.239988 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.467388 GB ] [ VIRT MEM : 17.930122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1433.258057 s ] [ CPU TIME: 86099.246985 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9139463920292151
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.52360147
# PT2 -0.06547736 0.00013025
# rPT2 -0.06480243 0.00012891
#
# E+PT2 -225.58907883 0.00013025
# E+rPT2 -225.58840390 0.00012891
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.839751418418622E-003
E = -225.523601468873
Variance = 0.436271294045264 +/- 1.025026850016810E-003
PT norm = 0.102055464153935 +/- 8.662045616039435E-005
PT2 = -6.547736499093264E-002 +/- 1.302547945797560E-004
rPT2 = -6.480242712061406E-002 +/- 1.289121337432269E-004
E+PT2 = -225.589078833864 +/- 1.302547945797560E-004
E+rPT2 = -225.588403895993 +/- 1.289121337432269E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.145326789347
Vee = 238.768958385623
Vecp = 0.000000000000000E+000
T = 225.348417363638
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0744 -225.61372028
-0.0867 -225.60883160
-0.1003 -225.60981945
-0.1177 -225.61007099
-0.1402 -225.60978452
-0.1684 -225.60895720
-0.2017 -225.60829302
=========== ===================
* Number of unique alpha determinants 67451
* Number of unique beta determinants 67450
.. >>>>> [ RES MEM : 4.391731 GB ] [ VIRT MEM : 14.460606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1544.458841 s ] [ CPU TIME: 86465.703357 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.272158160805702
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5236014689 0.003840 0.210E-02
1 -225.5352461027 0.003556 0.197E-03
2 -225.5354716767 0.003592 0.166E-04
3 -225.5355096232 0.003617 0.179E-05
4 -225.5355159830 0.003628 0.294E-06
5 -225.5355170352 0.003631 0.407E-07
6 -225.5355171841 0.003633 0.662E-08
7 -225.5355172067 0.003634 0.945E-09
8 -225.5355172100 0.003634 0.130E-09
9 -225.5355172104 0.003634 0.185E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.020168 GB ] [ VIRT MEM : 15.236496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2645.202008 s ] [ CPU TIME: 88279.172092 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.385368 GB ] [ VIRT MEM : 14.453770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2645.262519 s ] [ CPU TIME: 88286.917480 s ] <<<<< ..
* Energy of state 1 -225.5355172104293
* S^2 of state 1 0.3633952844531989E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.377384 GB ] [ VIRT MEM : 14.453770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2653.261932 s ] [ CPU TIME: 88498.776134 s ] <<<<< ..
* Number of generators 655357
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.338516 GB ] [ VIRT MEM : 14.404419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2653.675042 s ] [ CPU TIME: 88546.853643 s ] <<<<< ..
* Number of selectors 655357
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.5355172104293
.. >>>>> [ RES MEM : 4.409016 GB ] [ VIRT MEM : 14.475220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2653.906644 s ] [ CPU TIME: 88576.496796 s ] <<<<< ..
* Number of generators 655357
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.409016 GB ] [ VIRT MEM : 14.475220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2653.915436 s ] [ CPU TIME: 88577.624167 s ] <<<<< ..
* Number of selectors 655357
* pt2_n_tasks_max 66
* Number of tasks 719748
* Number of fragmented tasks 6539
* Number of threads for PT2 128
* Memory (Gb) 12.58356459211558
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.590894 0.391E-02 0.378513 0.346E-01 0.008564 0.416E-03 151.3218
4 -225.591395 0.266E-02 0.385554 0.241E-01 0.008568 0.282E-03 174.1756
5 -225.591330 0.199E-02 0.384486 0.181E-01 0.008567 0.212E-03 192.8589
6 -225.590852 0.167E-02 0.380432 0.152E-01 0.008506 0.180E-03 211.0841
7 -225.590535 0.145E-02 0.378361 0.129E-01 0.008453 0.163E-03 223.2619
8 -225.590962 0.132E-02 0.380610 0.115E-01 0.008532 0.157E-03 240.2148
9 -225.591145 0.116E-02 0.382246 0.999E-02 0.008551 0.140E-03 257.7467
10 -225.591592 0.114E-02 0.385606 0.955E-02 0.008615 0.141E-03 261.2981
11 -225.591568 0.102E-02 0.385226 0.860E-02 0.008614 0.128E-03 265.8369
12 -225.591516 0.937E-03 0.384659 0.779E-02 0.008612 0.118E-03 275.7254
13 -225.591442 0.866E-03 0.383858 0.714E-02 0.008610 0.109E-03 279.8648
14 -225.591303 0.813E-03 0.382382 0.678E-02 0.008599 0.101E-03 291.7831
15 -225.591178 0.771E-03 0.381379 0.643E-02 0.008582 0.954E-04 297.3626
17 -225.591529 0.762E-03 0.384414 0.642E-02 0.008626 0.941E-04 302.2006
18 -225.591516 0.721E-03 0.384029 0.608E-02 0.008629 0.889E-04 307.4409
19 -225.591530 0.691E-03 0.384149 0.582E-02 0.008630 0.850E-04 317.2608
20 -225.591590 0.658E-03 0.385022 0.559E-02 0.008631 0.805E-04 328.4840
21 -225.591715 0.630E-03 0.385875 0.525E-02 0.008649 0.795E-04 330.3617
22 -225.591687 0.601E-03 0.385791 0.500E-02 0.008642 0.761E-04 335.6809
23 -225.591537 0.582E-03 0.384429 0.484E-02 0.008626 0.738E-04 338.6866
24 -225.591449 0.564E-03 0.383774 0.468E-02 0.008613 0.718E-04 345.5675
25 -225.591665 0.584E-03 0.385327 0.478E-02 0.008645 0.752E-04 349.4822
26 -225.591589 0.568E-03 0.384537 0.467E-02 0.008640 0.729E-04 351.7088
27 -225.591565 0.547E-03 0.384458 0.449E-02 0.008635 0.704E-04 360.5940
28 -225.591651 0.534E-03 0.385147 0.438E-02 0.008646 0.687E-04 369.0613
29 -225.591626 0.511E-03 0.384738 0.418E-02 0.008646 0.663E-04 377.7727
30 -225.591646 0.491E-03 0.384963 0.407E-02 0.008647 0.628E-04 383.8561
31 -225.591513 0.493E-03 0.383801 0.411E-02 0.008631 0.627E-04 387.5839
32 -225.591460 0.478E-03 0.383330 0.400E-02 0.008625 0.606E-04 393.4280
33 -225.591571 0.476E-03 0.384448 0.404E-02 0.008636 0.598E-04 398.6818
34 -225.591381 0.500E-03 0.382815 0.425E-02 0.008614 0.621E-04 403.5340
35 -225.591466 0.480E-03 0.383476 0.407E-02 0.008625 0.601E-04 408.0807
36 -225.591499 0.468E-03 0.383743 0.396E-02 0.008630 0.586E-04 410.6963
37 -225.591469 0.452E-03 0.383559 0.387E-02 0.008624 0.558E-04 412.8922
38 -225.591488 0.440E-03 0.383643 0.376E-02 0.008628 0.544E-04 415.4965
39 -225.591479 0.429E-03 0.383603 0.368E-02 0.008625 0.529E-04 418.7428
40 -225.591358 0.436E-03 0.382612 0.372E-02 0.008610 0.538E-04 421.5967
41 -225.591426 0.434E-03 0.383197 0.369E-02 0.008617 0.538E-04 426.2460
42 -225.591410 0.423E-03 0.383079 0.361E-02 0.008615 0.526E-04 433.2938
43 -225.591433 0.414E-03 0.383250 0.352E-02 0.008618 0.514E-04 436.8363
44 -225.591479 0.402E-03 0.383620 0.337E-02 0.008624 0.508E-04 438.1343
45 -225.591541 0.397E-03 0.384182 0.335E-02 0.008630 0.501E-04 442.0244
47 -225.591566 0.378E-03 0.384423 0.317E-02 0.008633 0.480E-04 447.7712
48 -225.591552 0.370E-03 0.384386 0.310E-02 0.008630 0.471E-04 449.4040
49 -225.591649 0.386E-03 0.384915 0.317E-02 0.008647 0.499E-04 452.3596
50 -225.591699 0.382E-03 0.385346 0.314E-02 0.008653 0.493E-04 456.4202
51 -225.591711 0.374E-03 0.385426 0.308E-02 0.008654 0.483E-04 459.3585
52 -225.591759 0.371E-03 0.385861 0.307E-02 0.008659 0.475E-04 462.8002
53 -225.591756 0.364E-03 0.385919 0.301E-02 0.008658 0.466E-04 464.5282
54 -225.591688 0.364E-03 0.385401 0.300E-02 0.008649 0.466E-04 469.3143
55 -225.591709 0.356E-03 0.385776 0.291E-02 0.008648 0.462E-04 471.9361
58 -225.591704 0.345E-03 0.385603 0.280E-02 0.008649 0.452E-04 476.7491
60 -225.591682 0.331E-03 0.385401 0.270E-02 0.008647 0.433E-04 479.5198
61 -225.591673 0.326E-03 0.385485 0.266E-02 0.008643 0.427E-04 480.5530
62 -225.591720 0.324E-03 0.385907 0.265E-02 0.008648 0.423E-04 483.3256
63 -225.591752 0.320E-03 0.386116 0.261E-02 0.008653 0.420E-04 487.8253
65 -225.591825 0.315E-03 0.386516 0.255E-02 0.008666 0.417E-04 489.0619
67 -225.591713 0.319E-03 0.385698 0.259E-02 0.008650 0.420E-04 491.8473
68 -225.591664 0.318E-03 0.385242 0.259E-02 0.008645 0.417E-04 494.7700
69 -225.591727 0.320E-03 0.385777 0.261E-02 0.008653 0.418E-04 498.1769
71 -225.591794 0.323E-03 0.386213 0.259E-02 0.008663 0.429E-04 502.8482
73 -225.591861 0.318E-03 0.386663 0.254E-02 0.008674 0.427E-04 504.6682
74 -225.591837 0.315E-03 0.386434 0.252E-02 0.008671 0.422E-04 510.2937
76 -225.591892 0.309E-03 0.386856 0.247E-02 0.008678 0.414E-04 512.2353
77 -225.591899 0.305E-03 0.386925 0.244E-02 0.008679 0.408E-04 515.6096
78 -225.591847 0.301E-03 0.386428 0.240E-02 0.008674 0.403E-04 518.8321
80 -225.591846 0.295E-03 0.386397 0.235E-02 0.008674 0.395E-04 524.4265
82 -225.591845 0.288E-03 0.386515 0.230E-02 0.008672 0.386E-04 527.3607
83 -225.591850 0.286E-03 0.386510 0.228E-02 0.008673 0.382E-04 528.4065
84 -225.591874 0.283E-03 0.386733 0.226E-02 0.008676 0.379E-04 531.5788
85 -225.591885 0.280E-03 0.386776 0.224E-02 0.008678 0.375E-04 533.6195
86 -225.591896 0.277E-03 0.386936 0.222E-02 0.008678 0.371E-04 536.5812
87 -225.591861 0.276E-03 0.386684 0.220E-02 0.008674 0.370E-04 539.6911
89 -225.591833 0.273E-03 0.386640 0.218E-02 0.008667 0.365E-04 542.3229
91 -225.591919 0.278E-03 0.387296 0.221E-02 0.008679 0.374E-04 546.8505
92 -225.591915 0.275E-03 0.387272 0.219E-02 0.008678 0.370E-04 549.0380
93 -225.591940 0.272E-03 0.387501 0.216E-02 0.008681 0.366E-04 550.4677
95 -225.591894 0.269E-03 0.387072 0.214E-02 0.008676 0.361E-04 552.3354
96 -225.591877 0.266E-03 0.386933 0.212E-02 0.008674 0.358E-04 554.1849
97 -225.591873 0.264E-03 0.386897 0.210E-02 0.008673 0.355E-04 557.1300
98 -225.591863 0.261E-03 0.386791 0.208E-02 0.008672 0.351E-04 558.5503
100 -225.591839 0.259E-03 0.386556 0.206E-02 0.008670 0.349E-04 559.9617
101 -225.591821 0.257E-03 0.386405 0.205E-02 0.008667 0.346E-04 561.0534
103 -225.591816 0.252E-03 0.386403 0.200E-02 0.008666 0.339E-04 564.6360
104 -225.591833 0.250E-03 0.386581 0.199E-02 0.008667 0.336E-04 568.5425
105 -225.591806 0.249E-03 0.386370 0.198E-02 0.008664 0.334E-04 571.1485
107 -225.591781 0.245E-03 0.386190 0.195E-02 0.008660 0.329E-04 572.9787
109 -225.591747 0.242E-03 0.385910 0.193E-02 0.008656 0.325E-04 574.0414
110 -225.591794 0.244E-03 0.386317 0.196E-02 0.008661 0.326E-04 576.8119
111 -225.591812 0.243E-03 0.386406 0.194E-02 0.008665 0.325E-04 578.6320
113 -225.591852 0.246E-03 0.386718 0.196E-02 0.008669 0.331E-04 581.3504
114 -225.591902 0.249E-03 0.387035 0.197E-02 0.008677 0.338E-04 584.8777
115 -225.591909 0.247E-03 0.387068 0.195E-02 0.008679 0.335E-04 586.1497
118 -225.591959 0.243E-03 0.387466 0.192E-02 0.008685 0.329E-04 588.0486
119 -225.591946 0.242E-03 0.387401 0.190E-02 0.008683 0.327E-04 589.1814
120 -225.591980 0.241E-03 0.387734 0.191E-02 0.008686 0.324E-04 592.4855
122 -225.591926 0.240E-03 0.387273 0.190E-02 0.008679 0.323E-04 594.4896
123 -225.591969 0.242E-03 0.387682 0.193E-02 0.008684 0.324E-04 601.7793
125 -225.591941 0.240E-03 0.387421 0.191E-02 0.008681 0.321E-04 605.4079
126 -225.591937 0.238E-03 0.387352 0.190E-02 0.008681 0.318E-04 608.4418
128 -225.591973 0.233E-03 0.387691 0.187E-02 0.008685 0.310E-04 612.2662
131 -225.591998 0.231E-03 0.387907 0.185E-02 0.008688 0.309E-04 614.9991
134 -225.591997 0.227E-03 0.387885 0.181E-02 0.008688 0.303E-04 617.9350
136 -225.591985 0.224E-03 0.387793 0.179E-02 0.008687 0.299E-04 621.0433
137 -225.591944 0.226E-03 0.387484 0.181E-02 0.008681 0.302E-04 624.3771
138 -225.591945 0.225E-03 0.387503 0.179E-02 0.008681 0.300E-04 627.2320
141 -225.591920 0.221E-03 0.387298 0.177E-02 0.008678 0.295E-04 629.0072
142 -225.591929 0.221E-03 0.387293 0.176E-02 0.008681 0.295E-04 632.4637
143 -225.591937 0.219E-03 0.387324 0.175E-02 0.008682 0.294E-04 634.5673
145 -225.591949 0.216E-03 0.387412 0.172E-02 0.008684 0.290E-04 636.4112
146 -225.591962 0.215E-03 0.387494 0.171E-02 0.008686 0.289E-04 639.7633
147 -225.591962 0.214E-03 0.387502 0.170E-02 0.008686 0.287E-04 641.0504
148 -225.591933 0.214E-03 0.387238 0.171E-02 0.008683 0.287E-04 642.5132
149 -225.591930 0.213E-03 0.387207 0.170E-02 0.008682 0.285E-04 644.5026
150 -225.591924 0.212E-03 0.387145 0.169E-02 0.008682 0.283E-04 645.8160
152 -225.591918 0.211E-03 0.387053 0.168E-02 0.008682 0.282E-04 649.8938
153 -225.591915 0.210E-03 0.387067 0.167E-02 0.008681 0.280E-04 651.9554
154 -225.591871 0.213E-03 0.386708 0.170E-02 0.008675 0.284E-04 653.9728
155 -225.591857 0.212E-03 0.386606 0.169E-02 0.008673 0.282E-04 657.4277
156 -225.591879 0.212E-03 0.386782 0.169E-02 0.008676 0.282E-04 658.6594
157 -225.591874 0.210E-03 0.386721 0.168E-02 0.008676 0.280E-04 660.0489
158 -225.591939 0.216E-03 0.387240 0.173E-02 0.008684 0.286E-04 661.9972
159 -225.591954 0.215E-03 0.387353 0.173E-02 0.008686 0.285E-04 663.9703
160 -225.591956 0.214E-03 0.387361 0.171E-02 0.008686 0.283E-04 665.7081
162 -225.591966 0.212E-03 0.387481 0.170E-02 0.008687 0.280E-04 667.1661
163 -225.591985 0.211E-03 0.387620 0.169E-02 0.008690 0.280E-04 670.6509
165 -225.591972 0.209E-03 0.387585 0.167E-02 0.008687 0.277E-04 672.9204
167 -225.591943 0.208E-03 0.387347 0.166E-02 0.008684 0.275E-04 674.7000
168 -225.591901 0.209E-03 0.386985 0.167E-02 0.008678 0.276E-04 676.5642
169 -225.591944 0.212E-03 0.387397 0.172E-02 0.008683 0.278E-04 677.8428
170 -225.591949 0.211E-03 0.387412 0.171E-02 0.008684 0.276E-04 680.5668
171 -225.591960 0.210E-03 0.387489 0.170E-02 0.008686 0.275E-04 682.7985
172 -225.591954 0.209E-03 0.387464 0.169E-02 0.008685 0.274E-04 685.0374
173 -225.591959 0.208E-03 0.387474 0.168E-02 0.008686 0.272E-04 686.1936
174 -225.591955 0.206E-03 0.387446 0.167E-02 0.008686 0.271E-04 688.2185
175 -225.591967 0.205E-03 0.387509 0.166E-02 0.008687 0.270E-04 690.0252
176 -225.591965 0.204E-03 0.387489 0.165E-02 0.008687 0.269E-04 691.1294
177 -225.591964 0.203E-03 0.387514 0.164E-02 0.008687 0.267E-04 695.1209
181 -225.591993 0.201E-03 0.387741 0.162E-02 0.008691 0.265E-04 699.1605
182 -225.592010 0.201E-03 0.387916 0.162E-02 0.008692 0.264E-04 700.3522
185 -225.591975 0.199E-03 0.387615 0.161E-02 0.008688 0.262E-04 701.8317
186 -225.591987 0.198E-03 0.387718 0.160E-02 0.008689 0.261E-04 702.8846
188 -225.591992 0.197E-03 0.387760 0.159E-02 0.008690 0.259E-04 704.9855
189 -225.591985 0.196E-03 0.387701 0.158E-02 0.008689 0.258E-04 706.1811
190 -225.591979 0.195E-03 0.387650 0.157E-02 0.008688 0.256E-04 708.8169
191 -225.591980 0.194E-03 0.387652 0.157E-02 0.008688 0.255E-04 710.1599
192 -225.591959 0.194E-03 0.387477 0.157E-02 0.008686 0.255E-04 711.7043
193 -225.591955 0.193E-03 0.387430 0.156E-02 0.008685 0.254E-04 713.2425
194 -225.591946 0.192E-03 0.387365 0.155E-02 0.008684 0.253E-04 716.1181
196 -225.591947 0.189E-03 0.387326 0.153E-02 0.008685 0.249E-04 717.4320
197 -225.591956 0.188E-03 0.387382 0.152E-02 0.008687 0.248E-04 719.5394
198 -225.591967 0.187E-03 0.387436 0.151E-02 0.008688 0.247E-04 721.6075
201 -225.591928 0.187E-03 0.387116 0.151E-02 0.008684 0.247E-04 723.4073
203 -225.591919 0.186E-03 0.387046 0.150E-02 0.008682 0.245E-04 725.4319
204 -225.591912 0.185E-03 0.387007 0.149E-02 0.008681 0.244E-04 730.6307
210 -225.591921 0.182E-03 0.387064 0.147E-02 0.008682 0.241E-04 735.6169
215 -225.591879 0.180E-03 0.386732 0.146E-02 0.008677 0.238E-04 737.2899
216 -225.591887 0.180E-03 0.386797 0.145E-02 0.008678 0.237E-04 738.9026
217 -225.591899 0.179E-03 0.386897 0.145E-02 0.008679 0.237E-04 739.9171
218 -225.591914 0.179E-03 0.386997 0.144E-02 0.008682 0.237E-04 742.0824
221 -225.591901 0.178E-03 0.386911 0.143E-02 0.008680 0.235E-04 744.6573
224 -225.591894 0.173E-03 0.386909 0.140E-02 0.008678 0.227E-04 749.4119
228 -225.591903 0.174E-03 0.386989 0.141E-02 0.008679 0.228E-04 752.9083
229 -225.591897 0.173E-03 0.386935 0.140E-02 0.008678 0.227E-04 755.2155
231 -225.591883 0.172E-03 0.386815 0.139E-02 0.008676 0.226E-04 757.0134
232 -225.591867 0.172E-03 0.386682 0.139E-02 0.008674 0.225E-04 758.8010
235 -225.591876 0.168E-03 0.386740 0.136E-02 0.008676 0.220E-04 761.3380
239 -225.591875 0.166E-03 0.386732 0.134E-02 0.008675 0.218E-04 762.7994
241 -225.591880 0.164E-03 0.386735 0.133E-02 0.008677 0.216E-04 764.2734
242 -225.591881 0.164E-03 0.386737 0.132E-02 0.008677 0.215E-04 765.4097
244 -225.591933 0.168E-03 0.387207 0.137E-02 0.008683 0.219E-04 768.1154
245 -225.591940 0.168E-03 0.387263 0.137E-02 0.008684 0.219E-04 769.2643
248 -225.591923 0.165E-03 0.387096 0.134E-02 0.008682 0.215E-04 771.3009
250 -225.591901 0.164E-03 0.386913 0.134E-02 0.008679 0.214E-04 773.2334
251 -225.591893 0.164E-03 0.386851 0.133E-02 0.008678 0.214E-04 774.7336
253 -225.591901 0.163E-03 0.386926 0.133E-02 0.008679 0.213E-04 776.4811
256 -225.591913 0.162E-03 0.387029 0.132E-02 0.008681 0.211E-04 778.0327
257 -225.591892 0.163E-03 0.386866 0.132E-02 0.008678 0.212E-04 780.4515
258 -225.591903 0.162E-03 0.386984 0.132E-02 0.008679 0.212E-04 782.1671
259 -225.591906 0.162E-03 0.387000 0.131E-02 0.008679 0.211E-04 783.2868
261 -225.591916 0.161E-03 0.387087 0.131E-02 0.008680 0.211E-04 785.0014
263 -225.591898 0.161E-03 0.386974 0.131E-02 0.008677 0.211E-04 786.5194
264 -225.591898 0.160E-03 0.386962 0.130E-02 0.008678 0.210E-04 789.6073
266 -225.591911 0.159E-03 0.387062 0.129E-02 0.008679 0.209E-04 791.0605
267 -225.591916 0.159E-03 0.387104 0.129E-02 0.008680 0.208E-04 792.2342
268 -225.591908 0.158E-03 0.387036 0.129E-02 0.008679 0.207E-04 793.3572
270 -225.591918 0.158E-03 0.387133 0.128E-02 0.008680 0.206E-04 794.5627
271 -225.591917 0.157E-03 0.387097 0.128E-02 0.008681 0.205E-04 798.3208
275 -225.591910 0.155E-03 0.387015 0.126E-02 0.008680 0.202E-04 799.5145
276 -225.591913 0.154E-03 0.387042 0.125E-02 0.008680 0.202E-04 801.6133
279 -225.591900 0.153E-03 0.386924 0.124E-02 0.008679 0.200E-04 803.2460
281 -225.591905 0.152E-03 0.386964 0.124E-02 0.008680 0.199E-04 805.0341
283 -225.591897 0.152E-03 0.386934 0.124E-02 0.008678 0.198E-04 806.3255
284 -225.591900 0.151E-03 0.386974 0.123E-02 0.008678 0.198E-04 807.5379
286 -225.591902 0.151E-03 0.386996 0.123E-02 0.008678 0.197E-04 808.7474
288 -225.591930 0.151E-03 0.387247 0.123E-02 0.008681 0.197E-04 810.8884
290 -225.591920 0.150E-03 0.387166 0.122E-02 0.008680 0.196E-04 812.8170
292 -225.591932 0.148E-03 0.387274 0.121E-02 0.008682 0.193E-04 813.9248
293 -225.591926 0.148E-03 0.387239 0.121E-02 0.008681 0.192E-04 815.6447
294 -225.591918 0.147E-03 0.387190 0.120E-02 0.008679 0.192E-04 817.2662
297 -225.591922 0.146E-03 0.387205 0.119E-02 0.008680 0.190E-04 818.4784
298 -225.591905 0.146E-03 0.387058 0.120E-02 0.008678 0.191E-04 819.8234
299 -225.591915 0.146E-03 0.387137 0.119E-02 0.008679 0.190E-04 821.2148
302 -225.591905 0.146E-03 0.387041 0.119E-02 0.008678 0.189E-04 822.3863
304 -225.591899 0.145E-03 0.386986 0.118E-02 0.008678 0.188E-04 823.9749
306 -225.591900 0.144E-03 0.387023 0.118E-02 0.008677 0.187E-04 825.9361
307 -225.591893 0.144E-03 0.386983 0.118E-02 0.008676 0.187E-04 827.3855
308 -225.591889 0.143E-03 0.386948 0.117E-02 0.008676 0.187E-04 828.4092
310 -225.591874 0.140E-03 0.386848 0.115E-02 0.008673 0.181E-04 830.6181
312 -225.591869 0.139E-03 0.386819 0.114E-02 0.008673 0.180E-04 833.1803
316 -225.591888 0.139E-03 0.386973 0.114E-02 0.008675 0.180E-04 835.5758
317 -225.591896 0.139E-03 0.387053 0.114E-02 0.008676 0.179E-04 838.1565
318 -225.591899 0.138E-03 0.387072 0.113E-02 0.008677 0.179E-04 839.4659
322 -225.591907 0.137E-03 0.387153 0.113E-02 0.008677 0.178E-04 840.6259
324 -225.591906 0.137E-03 0.387140 0.113E-02 0.008677 0.178E-04 842.3422
327 -225.591891 0.137E-03 0.387034 0.112E-02 0.008675 0.177E-04 844.9872
329 -225.591900 0.136E-03 0.387090 0.112E-02 0.008676 0.177E-04 846.6340
331 -225.591898 0.136E-03 0.387069 0.111E-02 0.008676 0.176E-04 847.8522
335 -225.591861 0.134E-03 0.386796 0.110E-02 0.008671 0.174E-04 849.3743
338 -225.591851 0.133E-03 0.386720 0.109E-02 0.008670 0.173E-04 851.4636
342 -225.591869 0.133E-03 0.386835 0.109E-02 0.008673 0.173E-04 853.8603
344 -225.591869 0.132E-03 0.386831 0.108E-02 0.008672 0.172E-04 856.0542
346 -225.591895 0.133E-03 0.387047 0.109E-02 0.008676 0.173E-04 857.2113
348 -225.591884 0.132E-03 0.386950 0.108E-02 0.008675 0.172E-04 858.8980
350 -225.591886 0.132E-03 0.386956 0.108E-02 0.008675 0.171E-04 860.8662
351 -225.591886 0.131E-03 0.386958 0.108E-02 0.008675 0.170E-04 862.3445
356 -225.591897 0.130E-03 0.387021 0.106E-02 0.008677 0.169E-04 863.6466
357 -225.591908 0.130E-03 0.387116 0.107E-02 0.008678 0.169E-04 865.2842
359 -225.591910 0.130E-03 0.387132 0.106E-02 0.008678 0.168E-04 866.5872
360 -225.591911 0.129E-03 0.387147 0.106E-02 0.008678 0.168E-04 868.1266
363 -225.591907 0.128E-03 0.387123 0.105E-02 0.008678 0.166E-04 870.9362
367 -225.591903 0.128E-03 0.387096 0.104E-02 0.008677 0.166E-04 872.4118
369 -225.591895 0.127E-03 0.387050 0.104E-02 0.008676 0.165E-04 874.1760
371 -225.591901 0.127E-03 0.387101 0.104E-02 0.008677 0.165E-04 875.9516
373 -225.591904 0.126E-03 0.387126 0.103E-02 0.008677 0.164E-04 877.4871
374 -225.591899 0.124E-03 0.387070 0.101E-02 0.008677 0.162E-04 878.8126
378 -225.591897 0.123E-03 0.387066 0.101E-02 0.008676 0.161E-04 880.6218
380 -225.591891 0.123E-03 0.387006 0.100E-02 0.008675 0.161E-04 883.3143
382 -225.591873 0.123E-03 0.386864 0.100E-02 0.008673 0.161E-04 884.5920
384 -225.591869 0.123E-03 0.386831 0.100E-02 0.008673 0.160E-04 885.6205
386 -225.591862 0.122E-03 0.386765 0.998E-03 0.008672 0.160E-04 887.0312
387 -225.591861 0.122E-03 0.386762 0.995E-03 0.008672 0.159E-04 888.2298
388 -225.591857 0.122E-03 0.386729 0.993E-03 0.008671 0.159E-04 889.8381
392 -225.591854 0.121E-03 0.386732 0.987E-03 0.008670 0.158E-04 891.1984
393 -225.591861 0.121E-03 0.386768 0.985E-03 0.008671 0.158E-04 892.4962
395 -225.591862 0.121E-03 0.386764 0.981E-03 0.008672 0.158E-04 895.0176
399 -225.591855 0.119E-03 0.386683 0.973E-03 0.008671 0.156E-04 896.0962
401 -225.591857 0.119E-03 0.386691 0.970E-03 0.008672 0.156E-04 897.9859
403 -225.591874 0.117E-03 0.386827 0.961E-03 0.008674 0.152E-04 899.4077
405 -225.591884 0.117E-03 0.386896 0.958E-03 0.008675 0.152E-04 900.9604
406 -225.591879 0.117E-03 0.386852 0.956E-03 0.008675 0.152E-04 902.6732
411 -225.591893 0.116E-03 0.386938 0.949E-03 0.008677 0.151E-04 904.5019
413 -225.591896 0.116E-03 0.386969 0.945E-03 0.008677 0.150E-04 905.5898
415 -225.591899 0.115E-03 0.386992 0.941E-03 0.008678 0.150E-04 907.2621
418 -225.591896 0.114E-03 0.386954 0.935E-03 0.008678 0.149E-04 909.0293
421 -225.591888 0.114E-03 0.386897 0.930E-03 0.008677 0.148E-04 910.1423
422 -225.591885 0.114E-03 0.386866 0.929E-03 0.008676 0.148E-04 911.1752
423 -225.591882 0.113E-03 0.386846 0.927E-03 0.008676 0.147E-04 912.2420
426 -225.591898 0.113E-03 0.386970 0.926E-03 0.008678 0.147E-04 913.3959
428 -225.591897 0.113E-03 0.386957 0.922E-03 0.008678 0.147E-04 914.4804
430 -225.591895 0.112E-03 0.386945 0.918E-03 0.008677 0.146E-04 916.0930
431 -225.591896 0.112E-03 0.386948 0.916E-03 0.008678 0.146E-04 917.7580
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.678692453017681E-003
-------
.. >>>>> [ RES MEM : 3.478912 GB ] [ VIRT MEM : 13.580765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3575.794551 s ] [ CPU TIME: 205770.358293 s ] <<<<< ..
* Number of generators 655357
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.478592 GB ] [ VIRT MEM : 13.580296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3575.810457 s ] [ CPU TIME: 205770.374089 s ] <<<<< ..
* Number of selectors 655357
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9260701606534248
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.53551721
# PT2 -0.05638016 0.00011128
# rPT2 -0.05589507 0.00011032
#
# E+PT2 -225.59189737 0.00011128
# E+rPT2 -225.59141228 0.00011032
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.633952844531989E-003
E = -225.535517210429
Variance = 0.386917178801159 +/- 9.088159825087838E-004
PT norm = 9.315950006852591E-002 +/- 7.782843183878335E-005
PT2 = -5.638016250779430E-002 +/- 1.112801644530110E-004
rPT2 = -5.589506641672256E-002 +/- 1.103227076031391E-004
E+PT2 = -225.591897372937 +/- 1.112801644530110E-004
E+rPT2 = -225.591412276846 +/- 1.103227076031391E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.145745687703
Vee = 238.737705332086
Vecp = 0.000000000000000E+000
T = 225.368173573975
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0648 -225.61029033
-0.0744 -225.61193087
-0.0867 -225.60974604
-0.1003 -225.61010164
-0.1177 -225.61019829
-0.1402 -225.60994405
-0.1684 -225.60924440
=========== ===================
* Number of unique alpha determinants 113945
* Number of unique beta determinants 113970
.. >>>>> [ RES MEM : 4.114868 GB ] [ VIRT MEM : 14.312176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3881.743469 s ] [ CPU TIME: 206451.095193 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.434302072972059
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5355172104 0.003634 0.181E-02
1 -225.5460123401 0.003312 0.122E-03
2 -225.5462042593 0.003323 0.989E-05
3 -225.5462313114 0.003340 0.151E-05
4 -225.5462361814 0.003344 0.256E-06
5 -225.5462370505 0.003344 0.409E-07
6 -225.5462371971 0.003345 0.699E-08
7 -225.5462372229 0.003346 0.124E-08
8 -225.5462372273 0.003346 0.216E-09
9 -225.5462372280 0.003346 0.341E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.397152 GB ] [ VIRT MEM : 15.881012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6908.815482 s ] [ CPU TIME: 210767.638789 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.127701 GB ] [ VIRT MEM : 14.317036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6908.923709 s ] [ CPU TIME: 210781.490237 s ] <<<<< ..
* Energy of state 1 -225.5462372279809
* S^2 of state 1 0.3345824697673297E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.114788 GB ] [ VIRT MEM : 14.317036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6919.316214 s ] [ CPU TIME: 210967.288939 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.064377 GB ] [ VIRT MEM : 14.257240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6920.062511 s ] [ CPU TIME: 211038.300826 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.5462372279809
.. >>>>> [ RES MEM : 4.178425 GB ] [ VIRT MEM : 14.371822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6920.563034 s ] [ CPU TIME: 211097.417486 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.178638 GB ] [ VIRT MEM : 14.371822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6920.580297 s ] [ CPU TIME: 211097.434624 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
* Number of tasks 1421324
* Number of fragmented tasks 7104
* Number of threads for PT2 128
* Memory (Gb) 25.15940151583403
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.593881 0.247E-02 0.332765 0.231E-01 0.007186 0.253E-03 391.5112
4 -225.593686 0.166E-02 0.332467 0.152E-01 0.007139 0.180E-03 458.0844
5 -225.592778 0.159E-02 0.324820 0.142E-01 0.007035 0.175E-03 512.9985
6 -225.593000 0.130E-02 0.325952 0.115E-01 0.007072 0.147E-03 566.5236
7 -225.593456 0.119E-02 0.329766 0.104E-01 0.007125 0.135E-03 596.3307
8 -225.592842 0.119E-02 0.325460 0.994E-02 0.007032 0.149E-03 644.9151
9 -225.593061 0.107E-02 0.328677 0.927E-02 0.007031 0.130E-03 690.2204
10 -225.593395 0.102E-02 0.331304 0.877E-02 0.007070 0.124E-03 702.5665
11 -225.593539 0.931E-03 0.332186 0.790E-02 0.007093 0.115E-03 713.0732
12 -225.593663 0.854E-03 0.333175 0.725E-02 0.007111 0.106E-03 736.1395
13 -225.593715 0.788E-03 0.333504 0.670E-02 0.007119 0.973E-04 747.6137
14 -225.593584 0.744E-03 0.332363 0.638E-02 0.007104 0.905E-04 775.5368
15 -225.593764 0.718E-03 0.334215 0.624E-02 0.007121 0.862E-04 794.2989
16 -225.594129 0.764E-03 0.338357 0.709E-02 0.007146 0.851E-04 798.7216
17 -225.594077 0.709E-03 0.338046 0.652E-02 0.007140 0.798E-04 806.2665
18 -225.594166 0.672E-03 0.338963 0.615E-02 0.007149 0.760E-04 823.2498
19 -225.594147 0.632E-03 0.338598 0.577E-02 0.007149 0.720E-04 849.1517
20 -225.594216 0.603E-03 0.339275 0.551E-02 0.007156 0.687E-04 876.4501
21 -225.594202 0.576E-03 0.338990 0.527E-02 0.007159 0.656E-04 881.6600
22 -225.594156 0.551E-03 0.338533 0.505E-02 0.007156 0.626E-04 893.0511
23 -225.594099 0.521E-03 0.337847 0.477E-02 0.007152 0.596E-04 901.6025
24 -225.594083 0.499E-03 0.337511 0.457E-02 0.007153 0.570E-04 918.4559
25 -225.593822 0.546E-03 0.335244 0.495E-02 0.007122 0.626E-04 928.0036
26 -225.593794 0.528E-03 0.335131 0.477E-02 0.007118 0.605E-04 934.0474
27 -225.593957 0.534E-03 0.336572 0.481E-02 0.007134 0.606E-04 959.2946
28 -225.594026 0.519E-03 0.337060 0.466E-02 0.007144 0.591E-04 980.9716
29 -225.594117 0.506E-03 0.337903 0.455E-02 0.007152 0.577E-04 997.8065
30 -225.594195 0.492E-03 0.338673 0.440E-02 0.007160 0.568E-04 1018.9529
31 -225.594239 0.482E-03 0.338998 0.427E-02 0.007166 0.561E-04 1026.4026
32 -225.594231 0.465E-03 0.339224 0.411E-02 0.007159 0.547E-04 1043.5746
33 -225.594055 0.484E-03 0.337735 0.425E-02 0.007137 0.574E-04 1053.0474
34 -225.594153 0.480E-03 0.338461 0.419E-02 0.007151 0.573E-04 1068.3276
35 -225.594206 0.468E-03 0.338761 0.408E-02 0.007159 0.558E-04 1076.1826
36 -225.594119 0.463E-03 0.338112 0.401E-02 0.007147 0.556E-04 1085.0747
37 -225.594060 0.451E-03 0.337477 0.391E-02 0.007142 0.543E-04 1093.9548
38 -225.594117 0.443E-03 0.337757 0.382E-02 0.007153 0.539E-04 1096.5967
39 -225.594138 0.436E-03 0.337983 0.373E-02 0.007154 0.537E-04 1105.0216
40 -225.594154 0.425E-03 0.338047 0.363E-02 0.007158 0.525E-04 1110.2429
41 -225.594212 0.415E-03 0.338619 0.354E-02 0.007163 0.515E-04 1122.7336
42 -225.594208 0.405E-03 0.338756 0.346E-02 0.007159 0.503E-04 1132.4805
43 -225.594177 0.397E-03 0.338307 0.341E-02 0.007158 0.492E-04 1146.0540
44 -225.594198 0.387E-03 0.338534 0.332E-02 0.007159 0.479E-04 1148.7006
45 -225.594265 0.384E-03 0.339048 0.328E-02 0.007169 0.479E-04 1155.3353
46 -225.594301 0.377E-03 0.339274 0.320E-02 0.007175 0.471E-04 1157.5819
47 -225.594343 0.371E-03 0.339637 0.316E-02 0.007180 0.464E-04 1168.9096
48 -225.594381 0.365E-03 0.339773 0.309E-02 0.007188 0.461E-04 1174.0893
49 -225.594489 0.370E-03 0.340763 0.310E-02 0.007201 0.474E-04 1180.3201
50 -225.594523 0.364E-03 0.341007 0.305E-02 0.007205 0.466E-04 1189.7418
51 -225.594583 0.362E-03 0.341426 0.302E-02 0.007214 0.465E-04 1196.7384
52 -225.594571 0.355E-03 0.341350 0.296E-02 0.007212 0.456E-04 1201.2065
53 -225.594546 0.348E-03 0.341206 0.290E-02 0.007207 0.448E-04 1203.3394
54 -225.594634 0.352E-03 0.341868 0.292E-02 0.007219 0.455E-04 1211.7551
55 -225.594613 0.346E-03 0.341650 0.287E-02 0.007217 0.447E-04 1216.9916
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316 -225.594926 0.142E-03 0.343723 0.118E-02 0.007265 0.183E-04 1954.7334
317 -225.594915 0.142E-03 0.343626 0.118E-02 0.007263 0.182E-04 1958.6639
319 -225.594899 0.142E-03 0.343528 0.118E-02 0.007261 0.182E-04 1960.2957
320 -225.594901 0.141E-03 0.343530 0.118E-02 0.007262 0.182E-04 1962.4203
322 -225.594884 0.141E-03 0.343415 0.117E-02 0.007259 0.182E-04 1966.0767
324 -225.594878 0.140E-03 0.343364 0.117E-02 0.007258 0.181E-04 1968.3379
325 -225.594875 0.140E-03 0.343350 0.116E-02 0.007258 0.180E-04 1969.5397
327 -225.594864 0.139E-03 0.343270 0.116E-02 0.007256 0.179E-04 1970.7675
328 -225.594870 0.139E-03 0.343334 0.116E-02 0.007257 0.179E-04 1973.8266
329 -225.594856 0.139E-03 0.343218 0.116E-02 0.007255 0.179E-04 1976.2512
331 -225.594857 0.140E-03 0.343218 0.117E-02 0.007255 0.180E-04 1979.9358
333 -225.594849 0.140E-03 0.343137 0.117E-02 0.007254 0.180E-04 1981.8172
335 -225.594858 0.140E-03 0.343198 0.116E-02 0.007255 0.180E-04 1983.4335
338 -225.594850 0.139E-03 0.343144 0.116E-02 0.007254 0.179E-04 1984.5757
339 -225.594843 0.139E-03 0.343075 0.116E-02 0.007253 0.178E-04 1986.7202
340 -225.594852 0.139E-03 0.343141 0.115E-02 0.007255 0.178E-04 1987.8483
342 -225.594857 0.138E-03 0.343192 0.115E-02 0.007255 0.177E-04 1992.1790
344 -225.594857 0.137E-03 0.343214 0.114E-02 0.007255 0.176E-04 1998.0098
347 -225.594861 0.135E-03 0.343282 0.113E-02 0.007255 0.173E-04 1999.3640
348 -225.594868 0.135E-03 0.343354 0.113E-02 0.007256 0.173E-04 2000.4018
349 -225.594863 0.135E-03 0.343310 0.112E-02 0.007255 0.173E-04 2002.5742
350 -225.594871 0.134E-03 0.343393 0.112E-02 0.007256 0.172E-04 2006.5433
352 -225.594876 0.136E-03 0.343421 0.113E-02 0.007257 0.174E-04 2008.1973
356 -225.594896 0.136E-03 0.343567 0.114E-02 0.007259 0.174E-04 2010.4146
357 -225.594894 0.136E-03 0.343540 0.113E-02 0.007259 0.174E-04 2013.7214
359 -225.594883 0.135E-03 0.343443 0.113E-02 0.007258 0.173E-04 2016.7304
360 -225.594887 0.135E-03 0.343486 0.113E-02 0.007258 0.173E-04 2018.2977
361 -225.594887 0.135E-03 0.343491 0.113E-02 0.007258 0.173E-04 2021.1729
362 -225.594890 0.134E-03 0.343503 0.112E-02 0.007259 0.172E-04 2022.1990
363 -225.594888 0.134E-03 0.343504 0.112E-02 0.007258 0.172E-04 2023.4193
364 -225.594887 0.134E-03 0.343519 0.112E-02 0.007258 0.171E-04 2027.5236
367 -225.594890 0.133E-03 0.343528 0.111E-02 0.007258 0.170E-04 2028.6460
368 -225.594877 0.133E-03 0.343424 0.111E-02 0.007257 0.171E-04 2030.5459
370 -225.594893 0.133E-03 0.343550 0.111E-02 0.007259 0.171E-04 2031.7397
371 -225.594866 0.133E-03 0.343338 0.111E-02 0.007255 0.171E-04 2034.4747
372 -225.594863 0.133E-03 0.343317 0.110E-02 0.007255 0.170E-04 2037.3001
373 -225.594874 0.133E-03 0.343408 0.111E-02 0.007256 0.171E-04 2039.5639
374 -225.594873 0.132E-03 0.343403 0.110E-02 0.007256 0.170E-04 2040.9604
375 -225.594868 0.132E-03 0.343361 0.110E-02 0.007255 0.170E-04 2041.9673
378 -225.594857 0.131E-03 0.343271 0.109E-02 0.007254 0.169E-04 2045.1746
379 -225.594853 0.131E-03 0.343251 0.109E-02 0.007253 0.168E-04 2047.2369
380 -225.594856 0.131E-03 0.343266 0.109E-02 0.007254 0.168E-04 2048.9889
382 -225.594846 0.130E-03 0.343180 0.108E-02 0.007253 0.168E-04 2051.7072
383 -225.594856 0.130E-03 0.343255 0.108E-02 0.007254 0.168E-04 2052.8594
384 -225.594856 0.130E-03 0.343263 0.108E-02 0.007254 0.167E-04 2054.7156
385 -225.594839 0.131E-03 0.343121 0.109E-02 0.007252 0.168E-04 2056.0815
386 -225.594851 0.131E-03 0.343248 0.109E-02 0.007253 0.168E-04 2057.8435
387 -225.594845 0.131E-03 0.343197 0.109E-02 0.007252 0.168E-04 2060.3384
388 -225.594853 0.131E-03 0.343253 0.109E-02 0.007253 0.168E-04 2063.3076
392 -225.594862 0.130E-03 0.343340 0.108E-02 0.007254 0.167E-04 2065.8302
393 -225.594863 0.130E-03 0.343333 0.108E-02 0.007254 0.166E-04 2067.4435
394 -225.594865 0.129E-03 0.343355 0.108E-02 0.007255 0.166E-04 2070.0518
395 -225.594859 0.129E-03 0.343308 0.108E-02 0.007254 0.166E-04 2072.6774
397 -225.594808 0.127E-03 0.342900 0.106E-02 0.007247 0.162E-04 2073.7653
398 -225.594809 0.127E-03 0.342912 0.106E-02 0.007247 0.162E-04 2075.3238
400 -225.594809 0.126E-03 0.342906 0.106E-02 0.007247 0.162E-04 2076.8179
401 -225.594803 0.126E-03 0.342858 0.106E-02 0.007247 0.161E-04 2078.3905
402 -225.594795 0.126E-03 0.342792 0.105E-02 0.007246 0.161E-04 2079.9654
403 -225.594794 0.126E-03 0.342787 0.105E-02 0.007245 0.161E-04 2083.4057
405 -225.594795 0.125E-03 0.342795 0.105E-02 0.007246 0.160E-04 2084.8145
406 -225.594791 0.125E-03 0.342755 0.105E-02 0.007245 0.160E-04 2087.0822
409 -225.594795 0.124E-03 0.342815 0.104E-02 0.007245 0.159E-04 2089.9501
411 -225.594782 0.124E-03 0.342701 0.104E-02 0.007244 0.159E-04 2093.0100
413 -225.594786 0.124E-03 0.342726 0.103E-02 0.007244 0.158E-04 2094.4148
415 -225.594793 0.124E-03 0.342807 0.103E-02 0.007245 0.158E-04 2096.6265
417 -225.594800 0.123E-03 0.342850 0.103E-02 0.007246 0.158E-04 2097.9359
418 -225.594804 0.123E-03 0.342869 0.103E-02 0.007247 0.158E-04 2100.5720
420 -225.594804 0.123E-03 0.342864 0.102E-02 0.007247 0.157E-04 2102.0628
421 -225.594803 0.122E-03 0.342849 0.102E-02 0.007247 0.157E-04 2104.5045
422 -225.594805 0.122E-03 0.342875 0.102E-02 0.007247 0.156E-04 2106.5885
423 -225.594804 0.122E-03 0.342854 0.102E-02 0.007247 0.156E-04 2108.1925
425 -225.594833 0.121E-03 0.343076 0.101E-02 0.007251 0.154E-04 2110.1089
427 -225.594831 0.120E-03 0.343056 0.100E-02 0.007251 0.153E-04 2112.2951
428 -225.594837 0.120E-03 0.343107 0.100E-02 0.007251 0.153E-04 2113.3095
430 -225.594832 0.119E-03 0.343092 0.999E-03 0.007251 0.153E-04 2116.6310
432 -225.594855 0.120E-03 0.343244 0.100E-02 0.007254 0.154E-04 2119.7033
435 -225.594849 0.120E-03 0.343187 0.997E-03 0.007253 0.153E-04 2120.7230
436 -225.594856 0.120E-03 0.343237 0.996E-03 0.007255 0.153E-04 2122.5627
437 -225.594858 0.119E-03 0.343240 0.993E-03 0.007255 0.153E-04 2123.8240
438 -225.594862 0.119E-03 0.343273 0.992E-03 0.007255 0.153E-04 2124.8484
440 -225.594852 0.119E-03 0.343204 0.988E-03 0.007254 0.152E-04 2127.0013
441 -225.594852 0.118E-03 0.343205 0.986E-03 0.007254 0.152E-04 2128.2092
442 -225.594858 0.118E-03 0.343250 0.985E-03 0.007255 0.152E-04 2129.7457
444 -225.594854 0.118E-03 0.343207 0.981E-03 0.007254 0.151E-04 2131.5510
446 -225.594866 0.118E-03 0.343296 0.981E-03 0.007256 0.152E-04 2133.4182
450 -225.594857 0.117E-03 0.343254 0.973E-03 0.007254 0.151E-04 2136.0123
452 -225.594853 0.117E-03 0.343239 0.969E-03 0.007254 0.150E-04 2137.9247
453 -225.594857 0.117E-03 0.343274 0.967E-03 0.007254 0.150E-04 2139.3979
454 -225.594862 0.114E-03 0.343328 0.949E-03 0.007255 0.146E-04 2140.9809
455 -225.594863 0.114E-03 0.343322 0.947E-03 0.007255 0.146E-04 2143.9612
457 -225.594855 0.113E-03 0.343252 0.944E-03 0.007254 0.146E-04 2145.0519
459 -225.594847 0.113E-03 0.343180 0.942E-03 0.007253 0.145E-04 2146.3997
461 -225.594852 0.113E-03 0.343202 0.938E-03 0.007254 0.145E-04 2147.5142
462 -225.594849 0.112E-03 0.343177 0.936E-03 0.007254 0.145E-04 2149.7521
466 -225.594857 0.112E-03 0.343270 0.931E-03 0.007254 0.144E-04 2151.7715
468 -225.594853 0.111E-03 0.343243 0.928E-03 0.007253 0.143E-04 2153.1741
471 -225.594867 0.111E-03 0.343373 0.928E-03 0.007255 0.143E-04 2154.2941
472 -225.594867 0.111E-03 0.343367 0.926E-03 0.007255 0.143E-04 2155.7663
473 -225.594875 0.111E-03 0.343424 0.926E-03 0.007256 0.143E-04 2157.4846
474 -225.594871 0.111E-03 0.343386 0.925E-03 0.007256 0.143E-04 2159.8696
475 -225.594863 0.111E-03 0.343324 0.925E-03 0.007255 0.143E-04 2160.9692
479 -225.594865 0.110E-03 0.343340 0.920E-03 0.007255 0.142E-04 2163.4776
481 -225.594865 0.110E-03 0.343342 0.917E-03 0.007255 0.141E-04 2165.7631
483 -225.594878 0.110E-03 0.343484 0.920E-03 0.007256 0.141E-04 2171.8217
488 -225.594864 0.109E-03 0.343357 0.915E-03 0.007255 0.140E-04 2173.6391
489 -225.594863 0.109E-03 0.343350 0.913E-03 0.007255 0.140E-04 2176.0716
491 -225.594864 0.109E-03 0.343352 0.909E-03 0.007255 0.139E-04 2178.9265
493 -225.594850 0.109E-03 0.343222 0.910E-03 0.007253 0.139E-04 2180.5444
495 -225.594844 0.109E-03 0.343169 0.908E-03 0.007252 0.139E-04 2183.1461
497 -225.594839 0.108E-03 0.343152 0.906E-03 0.007252 0.139E-04 2186.7625
502 -225.594832 0.108E-03 0.343076 0.903E-03 0.007251 0.139E-04 2188.3763
504 -225.594829 0.108E-03 0.343046 0.899E-03 0.007250 0.138E-04 2189.8449
506 -225.594826 0.107E-03 0.343018 0.898E-03 0.007250 0.138E-04 2191.4477
508 -225.594835 0.107E-03 0.343100 0.896E-03 0.007251 0.137E-04 2192.7447
511 -225.594827 0.107E-03 0.343046 0.893E-03 0.007250 0.137E-04 2194.8673
513 -225.594832 0.106E-03 0.343076 0.889E-03 0.007251 0.137E-04 2196.3155
515 -225.594833 0.107E-03 0.343085 0.897E-03 0.007251 0.138E-04 2199.0196
518 -225.594819 0.107E-03 0.342979 0.894E-03 0.007249 0.137E-04 2200.4945
521 -225.594830 0.107E-03 0.343053 0.891E-03 0.007250 0.137E-04 2201.8957
523 -225.594828 0.106E-03 0.343049 0.888E-03 0.007250 0.137E-04 2203.5997
525 -225.594820 0.106E-03 0.342990 0.886E-03 0.007249 0.136E-04 2205.0977
528 -225.594818 0.106E-03 0.342945 0.881E-03 0.007249 0.136E-04 2207.8487
530 -225.594817 0.105E-03 0.342946 0.879E-03 0.007249 0.135E-04 2209.2781
531 -225.594822 0.105E-03 0.342967 0.877E-03 0.007250 0.135E-04 2211.3071
534 -225.594817 0.105E-03 0.342944 0.873E-03 0.007249 0.135E-04 2214.8964
537 -225.594813 0.104E-03 0.342930 0.870E-03 0.007248 0.134E-04 2216.9078
539 -225.594809 0.104E-03 0.342915 0.868E-03 0.007248 0.134E-04 2219.3499
541 -225.594803 0.104E-03 0.342870 0.865E-03 0.007247 0.133E-04 2221.1760
542 -225.594812 0.104E-03 0.342950 0.867E-03 0.007248 0.133E-04 2222.5050
544 -225.594788 0.104E-03 0.342768 0.867E-03 0.007244 0.133E-04 2224.1300
545 -225.594794 0.104E-03 0.342831 0.868E-03 0.007245 0.132E-04 2226.1716
547 -225.594790 0.103E-03 0.342802 0.865E-03 0.007245 0.132E-04 2227.4982
548 -225.594788 0.103E-03 0.342779 0.864E-03 0.007244 0.132E-04 2229.4583
550 -225.594788 0.103E-03 0.342778 0.862E-03 0.007244 0.131E-04 2230.6193
552 -225.594787 0.102E-03 0.342780 0.859E-03 0.007244 0.131E-04 2232.1906
554 -225.594784 0.102E-03 0.342754 0.856E-03 0.007244 0.131E-04 2233.8680
555 -225.594792 0.102E-03 0.342819 0.857E-03 0.007245 0.131E-04 2235.2550
557 -225.594797 0.102E-03 0.342874 0.855E-03 0.007245 0.130E-04 2238.2420
559 -225.594790 0.102E-03 0.342825 0.853E-03 0.007244 0.130E-04 2240.1426
562 -225.594808 0.102E-03 0.342961 0.853E-03 0.007246 0.130E-04 2242.0375
563 -225.594807 0.102E-03 0.342959 0.852E-03 0.007246 0.130E-04 2244.3584
565 -225.594811 0.101E-03 0.342992 0.849E-03 0.007247 0.129E-04 2246.6441
566 -225.594820 0.101E-03 0.343055 0.850E-03 0.007248 0.130E-04 2247.8176
568 -225.594818 0.101E-03 0.343050 0.847E-03 0.007248 0.129E-04 2249.8320
569 -225.594826 0.101E-03 0.343118 0.849E-03 0.007249 0.129E-04 2250.9633
570 -225.594822 0.101E-03 0.343086 0.848E-03 0.007248 0.129E-04 2252.7079
573 -225.594806 0.101E-03 0.342957 0.848E-03 0.007246 0.129E-04 2255.5968
576 -225.594801 0.101E-03 0.342919 0.846E-03 0.007245 0.129E-04 2258.5326
577 -225.594798 0.101E-03 0.342889 0.846E-03 0.007245 0.129E-04 2261.0025
583 -225.594780 0.101E-03 0.342754 0.843E-03 0.007243 0.129E-04 2264.0677
585 -225.594774 0.100E-03 0.342705 0.841E-03 0.007242 0.128E-04 2266.7095
586 -225.594780 0.100E-03 0.342755 0.841E-03 0.007243 0.128E-04 2268.8319
591 -225.594778 0.997E-04 0.342726 0.835E-03 0.007242 0.128E-04 2271.3227
593 -225.594786 0.987E-04 0.342801 0.827E-03 0.007243 0.126E-04 2273.8529
595 -225.594798 0.987E-04 0.342912 0.828E-03 0.007244 0.126E-04 2276.2423
599 -225.594799 0.981E-04 0.342910 0.823E-03 0.007245 0.125E-04 2278.5969
601 -225.594797 0.978E-04 0.342891 0.820E-03 0.007245 0.125E-04 2280.2331
602 -225.594803 0.978E-04 0.342939 0.820E-03 0.007245 0.125E-04 2282.8959
606 -225.594802 0.974E-04 0.342935 0.817E-03 0.007245 0.124E-04 2285.5494
608 -225.594809 0.979E-04 0.342982 0.820E-03 0.007246 0.125E-04 2287.7988
611 -225.594802 0.977E-04 0.342933 0.817E-03 0.007245 0.125E-04 2290.2420
612 -225.594799 0.976E-04 0.342903 0.816E-03 0.007245 0.125E-04 2292.3396
616 -225.594786 0.973E-04 0.342806 0.813E-03 0.007243 0.125E-04 2294.3338
618 -225.594781 0.970E-04 0.342770 0.811E-03 0.007243 0.124E-04 2295.7075
619 -225.594784 0.969E-04 0.342800 0.811E-03 0.007243 0.124E-04 2298.8064
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.243244933308069E-003
-------
.. >>>>> [ RES MEM : 3.464779 GB ] [ VIRT MEM : 13.601513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9226.819212 s ] [ CPU TIME: 504378.077021 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.464592 GB ] [ VIRT MEM : 13.602005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9226.851350 s ] [ CPU TIME: 504378.108997 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9365015067041360
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.54623723
# PT2 -0.04854963 0.00009694
# rPT2 -0.04820050 0.00009624
#
# E+PT2 -225.59478686 0.00009694
# E+rPT2 -225.59443773 0.00009624
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.345824697673297E-003
E = -225.546237227981
Variance = 0.342823591125503 +/- 8.109989646819470E-004
PT norm = 8.510725546807434E-002 +/- 7.292939362597400E-005
PT2 = -4.854962886524784E-002 +/- 9.693645866615452E-005
rPT2 = -4.820050083181490E-002 +/- 9.623937331302025E-005
E+PT2 = -225.594786856846 +/- 9.693645866615452E-005
E+rPT2 = -225.594437728813 +/- 9.623937331302025E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.146733825713
Vee = 238.709625390729
Vecp = 0.000000000000000E+000
T = 225.386521635790
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0559 -225.61338984
-0.0648 -225.61184175
-0.0744 -225.61221807
-0.0867 -225.61066897
-0.1003 -225.61065899
-0.1177 -225.61058560
-0.1402 -225.61028978
=========== ===================
* Number of unique alpha determinants 191851
* Number of unique beta determinants 191828
.. >>>>> [ RES MEM : 3.979706 GB ] [ VIRT MEM : 14.111588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10103.441070 s ] [ CPU TIME: 505662.337075 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.679031804203987
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5462372280 0.003346 0.156E-02
1 -225.5556826177 0.002986 0.155E-03
2 -225.5558729581 0.002999 0.123E-04
3 -225.5559024249 0.003013 0.146E-05
4 -225.5559076523 0.003014 0.292E-06
5 -225.5559087210 0.003011 0.477E-07
6 -225.5559089032 0.003010 0.921E-08
7 -225.5559089366 0.003010 0.187E-08
8 -225.5559089431 0.003010 0.358E-09
9 -225.5559089443 0.003010 0.676E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.974174 GB ] [ VIRT MEM : 17.682396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18882.127368 s ] [ CPU TIME: 516542.074074 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.435139 GB ] [ VIRT MEM : 14.555920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18882.344605 s ] [ CPU TIME: 516560.744507 s ] <<<<< ..
* Energy of state 1 -225.5559089442985
* S^2 of state 1 0.3010483847199472E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.421108 GB ] [ VIRT MEM : 14.555920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18900.431039 s ] [ CPU TIME: 516751.562227 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.966938 GB ] [ VIRT MEM : 14.086647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18901.994884 s ] [ CPU TIME: 516857.772311 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.5559089442985
.. >>>>> [ RES MEM : 4.280014 GB ] [ VIRT MEM : 14.400131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18902.991721 s ] [ CPU TIME: 516951.847636 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.280014 GB ] [ VIRT MEM : 14.400131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18903.024720 s ] [ CPU TIME: 516951.880508 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
* Number of tasks 2811938
* Number of fragmented tasks 7464
* Number of threads for PT2 128
* Memory (Gb) 32.34714168548584
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.596490 0.279E-02 0.290842 0.237E-01 0.005944 0.355E-03 1955.3601
4 -225.597555 0.221E-02 0.302374 0.203E-01 0.006024 0.255E-03 2309.1492
5 -225.597005 0.178E-02 0.298465 0.160E-01 0.005948 0.210E-03 2584.2211
6 -225.597048 0.143E-02 0.299273 0.129E-01 0.005943 0.168E-03 2847.1395
7 -225.597179 0.121E-02 0.299548 0.108E-01 0.005973 0.145E-03 2993.2021
8 -225.597507 0.109E-02 0.303733 0.102E-01 0.005992 0.126E-03 3241.4160
9 -225.597274 0.980E-03 0.302572 0.903E-02 0.005953 0.117E-03 3466.8918
10 -225.597116 0.884E-03 0.300365 0.828E-02 0.005948 0.104E-03 3505.5440
11 -225.597098 0.797E-03 0.300241 0.748E-02 0.005946 0.933E-04 3544.0774
12 -225.596913 0.746E-03 0.299039 0.691E-02 0.005916 0.886E-04 3636.2278
13 -225.596821 0.693E-03 0.297775 0.649E-02 0.005914 0.815E-04 3686.2793
14 -225.597026 0.672E-03 0.299580 0.628E-02 0.005943 0.805E-04 3803.4926
15 -225.597223 0.660E-03 0.301371 0.614E-02 0.005963 0.782E-04 3890.5012
16 -225.597263 0.619E-03 0.301355 0.573E-02 0.005972 0.739E-04 3911.0612
17 -225.597424 0.605E-03 0.302049 0.541E-02 0.006003 0.770E-04 3949.1720
18 -225.597436 0.572E-03 0.302265 0.511E-02 0.006004 0.726E-04 4011.2493
19 -225.597427 0.539E-03 0.302265 0.480E-02 0.006001 0.685E-04 4115.8121
20 -225.597610 0.547E-03 0.303825 0.488E-02 0.006023 0.683E-04 4248.7371
21 -225.597597 0.515E-03 0.303825 0.459E-02 0.006019 0.649E-04 4272.9583
22 -225.597559 0.492E-03 0.303252 0.441E-02 0.006019 0.619E-04 4314.3816
23 -225.597720 0.499E-03 0.304777 0.450E-02 0.006037 0.618E-04 4355.6464
24 -225.597718 0.477E-03 0.304677 0.431E-02 0.006037 0.592E-04 4416.7214
25 -225.597808 0.466E-03 0.305662 0.425E-02 0.006045 0.572E-04 4459.6810
26 -225.597752 0.454E-03 0.305144 0.413E-02 0.006038 0.555E-04 4486.2084
27 -225.597924 0.470E-03 0.306795 0.431E-02 0.006057 0.569E-04 4589.9232
28 -225.597848 0.459E-03 0.305852 0.426E-02 0.006054 0.549E-04 4675.6544
29 -225.597732 0.455E-03 0.305009 0.417E-02 0.006038 0.551E-04 4740.9813
30 -225.597963 0.496E-03 0.307098 0.452E-02 0.006065 0.598E-04 4834.6870
31 -225.597902 0.484E-03 0.306663 0.437E-02 0.006055 0.588E-04 4873.9587
32 -225.597848 0.471E-03 0.306160 0.426E-02 0.006049 0.573E-04 4946.6238
33 -225.597736 0.470E-03 0.305097 0.427E-02 0.006038 0.567E-04 4984.6105
34 -225.597615 0.469E-03 0.304068 0.422E-02 0.006024 0.569E-04 5049.6534
35 -225.597535 0.462E-03 0.303224 0.419E-02 0.006017 0.557E-04 5083.7316
36 -225.597572 0.450E-03 0.303863 0.411E-02 0.006016 0.540E-04 5121.3356
37 -225.597562 0.438E-03 0.303592 0.401E-02 0.006017 0.525E-04 5141.8027
38 -225.597749 0.465E-03 0.305078 0.417E-02 0.006041 0.562E-04 5158.7300
39 -225.597704 0.455E-03 0.304711 0.408E-02 0.006034 0.551E-04 5181.8931
40 -225.597679 0.443E-03 0.304643 0.398E-02 0.006029 0.534E-04 5208.5707
41 -225.597607 0.438E-03 0.304092 0.392E-02 0.006019 0.530E-04 5254.6203
42 -225.597541 0.433E-03 0.303578 0.386E-02 0.006009 0.526E-04 5299.6060
43 -225.597511 0.421E-03 0.303230 0.377E-02 0.006007 0.512E-04 5343.3229
44 -225.597549 0.413E-03 0.303384 0.368E-02 0.006014 0.505E-04 5349.7229
45 -225.597524 0.405E-03 0.303283 0.360E-02 0.006008 0.496E-04 5378.1642
46 -225.597444 0.404E-03 0.302617 0.358E-02 0.005998 0.495E-04 5386.6319
47 -225.597347 0.407E-03 0.301698 0.362E-02 0.005988 0.495E-04 5430.2387
48 -225.597352 0.399E-03 0.301848 0.354E-02 0.005987 0.488E-04 5455.4756
49 -225.597332 0.392E-03 0.301703 0.347E-02 0.005984 0.479E-04 5472.9549
50 -225.597358 0.387E-03 0.302155 0.344E-02 0.005983 0.472E-04 5512.7709
51 -225.597348 0.379E-03 0.302097 0.338E-02 0.005981 0.463E-04 5540.5175
52 -225.597389 0.374E-03 0.302375 0.332E-02 0.005987 0.458E-04 5569.7053
53 -225.597385 0.365E-03 0.302245 0.325E-02 0.005988 0.446E-04 5584.2727
54 -225.597360 0.359E-03 0.302029 0.319E-02 0.005985 0.439E-04 5616.1099
55 -225.597337 0.353E-03 0.301924 0.314E-02 0.005981 0.433E-04 5642.7763
56 -225.597347 0.347E-03 0.302008 0.308E-02 0.005982 0.426E-04 5653.8750
57 -225.597368 0.339E-03 0.302236 0.300E-02 0.005983 0.418E-04 5657.6177
58 -225.597423 0.338E-03 0.302561 0.297E-02 0.005993 0.422E-04 5698.4425
60 -225.597291 0.347E-03 0.301471 0.301E-02 0.005976 0.436E-04 5716.7335
61 -225.597356 0.347E-03 0.301913 0.298E-02 0.005985 0.441E-04 5742.0410
62 -225.597304 0.345E-03 0.301390 0.298E-02 0.005981 0.436E-04 5762.6424
63 -225.597298 0.340E-03 0.301294 0.293E-02 0.005981 0.429E-04 5798.4666
64 -225.597272 0.338E-03 0.301161 0.292E-02 0.005976 0.426E-04 5804.0689
65 -225.597323 0.336E-03 0.301657 0.291E-02 0.005981 0.422E-04 5813.9673
66 -225.597306 0.332E-03 0.301520 0.287E-02 0.005979 0.416E-04 5816.4118
67 -225.597341 0.328E-03 0.301843 0.285E-02 0.005983 0.412E-04 5830.1566
68 -225.597441 0.339E-03 0.302753 0.295E-02 0.005994 0.421E-04 5854.6348
69 -225.597423 0.334E-03 0.302567 0.291E-02 0.005992 0.415E-04 5882.4114
70 -225.597439 0.330E-03 0.302581 0.287E-02 0.005996 0.411E-04 5886.1304
71 -225.597435 0.326E-03 0.302517 0.285E-02 0.005996 0.405E-04 5916.4412
72 -225.597501 0.328E-03 0.303046 0.286E-02 0.006004 0.409E-04 5918.8148
73 -225.597467 0.326E-03 0.302827 0.283E-02 0.005999 0.406E-04 5931.8093
74 -225.597423 0.324E-03 0.302424 0.282E-02 0.005994 0.404E-04 5969.1627
75 -225.597405 0.320E-03 0.302283 0.279E-02 0.005992 0.399E-04 5982.2796
76 -225.597402 0.316E-03 0.302196 0.275E-02 0.005993 0.394E-04 5996.3348
77 -225.597394 0.312E-03 0.302139 0.271E-02 0.005992 0.389E-04 6030.8299
78 -225.597388 0.308E-03 0.302084 0.268E-02 0.005991 0.384E-04 6059.4467
79 -225.597398 0.304E-03 0.302219 0.265E-02 0.005991 0.379E-04 6062.2619
80 -225.597390 0.302E-03 0.302050 0.263E-02 0.005992 0.374E-04 6100.9585
81 -225.597369 0.299E-03 0.301802 0.261E-02 0.005991 0.369E-04 6110.3926
82 -225.597357 0.295E-03 0.301671 0.258E-02 0.005990 0.365E-04 6129.8396
83 -225.597345 0.292E-03 0.301537 0.255E-02 0.005989 0.360E-04 6132.5608
84 -225.597373 0.290E-03 0.301800 0.253E-02 0.005992 0.357E-04 6160.9277
85 -225.597396 0.286E-03 0.301923 0.249E-02 0.005995 0.353E-04 6182.7834
86 -225.597333 0.289E-03 0.301335 0.253E-02 0.005989 0.356E-04 6211.7867
87 -225.597309 0.287E-03 0.301104 0.252E-02 0.005986 0.353E-04 6242.3071
89 -225.597281 0.282E-03 0.300826 0.247E-02 0.005984 0.347E-04 6263.0310
90 -225.597260 0.280E-03 0.300655 0.245E-02 0.005981 0.345E-04 6268.8028
91 -225.597229 0.279E-03 0.300380 0.244E-02 0.005977 0.343E-04 6302.7092
92 -225.597229 0.274E-03 0.300377 0.238E-02 0.005977 0.339E-04 6319.1633
93 -225.597210 0.271E-03 0.300208 0.236E-02 0.005975 0.336E-04 6340.9921
94 -225.597250 0.271E-03 0.300536 0.236E-02 0.005980 0.336E-04 6342.6881
95 -225.597289 0.271E-03 0.300866 0.236E-02 0.005984 0.336E-04 6354.8591
96 -225.597306 0.269E-03 0.301042 0.234E-02 0.005986 0.332E-04 6373.4925
97 -225.597327 0.267E-03 0.301202 0.232E-02 0.005989 0.330E-04 6402.4864
98 -225.597335 0.265E-03 0.301226 0.230E-02 0.005991 0.327E-04 6413.4729
100 -225.597370 0.262E-03 0.301545 0.228E-02 0.005994 0.324E-04 6431.6003
101 -225.597407 0.262E-03 0.301750 0.227E-02 0.006000 0.324E-04 6442.5785
103 -225.597336 0.262E-03 0.301204 0.226E-02 0.005991 0.327E-04 6473.7690
104 -225.597304 0.262E-03 0.300909 0.226E-02 0.005987 0.326E-04 6510.6658
105 -225.597317 0.260E-03 0.301101 0.225E-02 0.005988 0.323E-04 6542.0494
107 -225.597285 0.257E-03 0.300887 0.222E-02 0.005983 0.320E-04 6550.3313
108 -225.597323 0.258E-03 0.301287 0.224E-02 0.005987 0.320E-04 6555.2630
109 -225.597325 0.255E-03 0.301265 0.222E-02 0.005988 0.317E-04 6571.5379
110 -225.597334 0.253E-03 0.301341 0.220E-02 0.005989 0.314E-04 6585.5841
111 -225.597311 0.252E-03 0.301163 0.218E-02 0.005986 0.313E-04 6607.8908
112 -225.597289 0.251E-03 0.300928 0.217E-02 0.005984 0.313E-04 6616.4923
113 -225.597276 0.249E-03 0.300836 0.215E-02 0.005982 0.311E-04 6643.0515
114 -225.597288 0.247E-03 0.300914 0.214E-02 0.005984 0.309E-04 6665.1535
115 -225.597325 0.248E-03 0.301172 0.213E-02 0.005989 0.311E-04 6685.7238
117 -225.597361 0.246E-03 0.301487 0.212E-02 0.005993 0.307E-04 6689.1124
118 -225.597362 0.244E-03 0.301503 0.211E-02 0.005993 0.305E-04 6702.0275
119 -225.597354 0.242E-03 0.301439 0.209E-02 0.005992 0.302E-04 6709.4177
120 -225.597335 0.241E-03 0.301316 0.208E-02 0.005989 0.301E-04 6742.1339
122 -225.597362 0.237E-03 0.301440 0.203E-02 0.005994 0.298E-04 6763.6008
123 -225.597371 0.235E-03 0.301527 0.202E-02 0.005996 0.296E-04 6799.1359
124 -225.597346 0.235E-03 0.301285 0.202E-02 0.005993 0.294E-04 6828.5013
125 -225.597377 0.235E-03 0.301496 0.201E-02 0.005998 0.295E-04 6856.1760
126 -225.597361 0.233E-03 0.301359 0.200E-02 0.005996 0.294E-04 6884.9657
127 -225.597336 0.233E-03 0.301150 0.200E-02 0.005993 0.293E-04 6888.9288
128 -225.597355 0.232E-03 0.301252 0.198E-02 0.005996 0.293E-04 6916.3809
129 -225.597322 0.233E-03 0.301045 0.198E-02 0.005991 0.295E-04 6926.5408
131 -225.597249 0.234E-03 0.300499 0.199E-02 0.005980 0.297E-04 6944.2096
132 -225.597251 0.233E-03 0.300432 0.198E-02 0.005982 0.295E-04 6947.7755
133 -225.597276 0.232E-03 0.300624 0.197E-02 0.005986 0.295E-04 6954.3802
134 -225.597293 0.231E-03 0.300827 0.197E-02 0.005987 0.293E-04 6968.7513
135 -225.597320 0.231E-03 0.301111 0.197E-02 0.005990 0.292E-04 6976.8240
136 -225.597314 0.229E-03 0.301066 0.196E-02 0.005988 0.290E-04 7000.3670
137 -225.597314 0.228E-03 0.301054 0.194E-02 0.005989 0.288E-04 7029.1298
138 -225.597313 0.226E-03 0.301002 0.193E-02 0.005989 0.286E-04 7052.4230
139 -225.597360 0.230E-03 0.301377 0.196E-02 0.005996 0.290E-04 7054.0738
140 -225.597364 0.228E-03 0.301374 0.195E-02 0.005997 0.289E-04 7058.0411
141 -225.597363 0.226E-03 0.301333 0.193E-02 0.005997 0.287E-04 7073.6547
142 -225.597386 0.226E-03 0.301535 0.193E-02 0.006000 0.286E-04 7095.1649
143 -225.597367 0.225E-03 0.301398 0.192E-02 0.005997 0.285E-04 7123.1196
144 -225.597345 0.224E-03 0.301236 0.191E-02 0.005994 0.283E-04 7137.0269
145 -225.597335 0.222E-03 0.301128 0.190E-02 0.005993 0.281E-04 7140.2198
146 -225.597305 0.223E-03 0.300856 0.190E-02 0.005990 0.281E-04 7153.4384
147 -225.597310 0.221E-03 0.300872 0.189E-02 0.005991 0.280E-04 7179.9185
148 -225.597337 0.222E-03 0.301140 0.190E-02 0.005994 0.279E-04 7188.9772
149 -225.597351 0.221E-03 0.301319 0.189E-02 0.005995 0.278E-04 7209.7267
150 -225.597387 0.222E-03 0.301605 0.190E-02 0.005999 0.279E-04 7221.9130
151 -225.597388 0.221E-03 0.301707 0.189E-02 0.005997 0.279E-04 7235.6797
152 -225.597398 0.220E-03 0.301833 0.188E-02 0.005998 0.277E-04 7263.4707
153 -225.597379 0.219E-03 0.301646 0.188E-02 0.005996 0.276E-04 7281.7464
154 -225.597398 0.219E-03 0.301857 0.188E-02 0.005997 0.275E-04 7306.9032
155 -225.597395 0.217E-03 0.301832 0.187E-02 0.005997 0.273E-04 7331.2705
156 -225.597402 0.216E-03 0.301890 0.186E-02 0.005998 0.271E-04 7342.4457
157 -225.597409 0.214E-03 0.301920 0.184E-02 0.005999 0.268E-04 7358.3102
158 -225.597392 0.213E-03 0.301726 0.183E-02 0.005998 0.267E-04 7368.5681
159 -225.597399 0.212E-03 0.301778 0.182E-02 0.005999 0.266E-04 7393.4350
160 -225.597413 0.211E-03 0.301877 0.181E-02 0.006001 0.265E-04 7407.5974
161 -225.597399 0.210E-03 0.301745 0.181E-02 0.005999 0.263E-04 7412.8559
162 -225.597369 0.211E-03 0.301499 0.181E-02 0.005995 0.265E-04 7423.5948
163 -225.597379 0.210E-03 0.301592 0.180E-02 0.005996 0.263E-04 7445.5496
165 -225.597387 0.207E-03 0.301640 0.178E-02 0.005998 0.260E-04 7468.9057
166 -225.597358 0.208E-03 0.301403 0.179E-02 0.005994 0.261E-04 7471.0227
167 -225.597384 0.208E-03 0.301594 0.179E-02 0.005998 0.262E-04 7482.1831
168 -225.597361 0.207E-03 0.301427 0.177E-02 0.005994 0.261E-04 7498.6331
169 -225.597357 0.206E-03 0.301415 0.176E-02 0.005994 0.260E-04 7523.5962
170 -225.597332 0.206E-03 0.301183 0.176E-02 0.005991 0.260E-04 7547.8569
171 -225.597332 0.205E-03 0.301178 0.175E-02 0.005991 0.258E-04 7570.0274
172 -225.597335 0.204E-03 0.301193 0.174E-02 0.005991 0.257E-04 7602.5875
174 -225.597321 0.202E-03 0.301054 0.173E-02 0.005990 0.255E-04 7622.5937
175 -225.597319 0.201E-03 0.301038 0.172E-02 0.005990 0.254E-04 7642.3731
176 -225.597313 0.200E-03 0.301024 0.171E-02 0.005989 0.252E-04 7653.2595
177 -225.597319 0.199E-03 0.301049 0.170E-02 0.005990 0.251E-04 7668.1152
178 -225.597332 0.196E-03 0.301200 0.168E-02 0.005990 0.247E-04 7669.2149
179 -225.597381 0.201E-03 0.301580 0.171E-02 0.005997 0.254E-04 7681.1007
181 -225.597371 0.199E-03 0.301500 0.169E-02 0.005995 0.252E-04 7710.9128
182 -225.597357 0.198E-03 0.301375 0.169E-02 0.005994 0.251E-04 7729.8799
183 -225.597344 0.197E-03 0.301267 0.168E-02 0.005992 0.250E-04 7732.2861
184 -225.597340 0.196E-03 0.301230 0.168E-02 0.005992 0.249E-04 7739.4098
186 -225.597348 0.197E-03 0.301276 0.167E-02 0.005993 0.249E-04 7755.2127
187 -225.597322 0.197E-03 0.301024 0.168E-02 0.005990 0.249E-04 7761.8186
188 -225.597326 0.196E-03 0.301073 0.168E-02 0.005991 0.248E-04 7776.6794
189 -225.597325 0.195E-03 0.301068 0.167E-02 0.005990 0.247E-04 7791.2809
190 -225.597348 0.196E-03 0.301248 0.167E-02 0.005993 0.247E-04 7809.6702
191 -225.597321 0.196E-03 0.300997 0.168E-02 0.005991 0.248E-04 7825.7291
192 -225.597316 0.195E-03 0.300943 0.167E-02 0.005990 0.247E-04 7840.1488
193 -225.597332 0.195E-03 0.301053 0.166E-02 0.005992 0.246E-04 7852.9961
194 -225.597321 0.193E-03 0.300958 0.165E-02 0.005991 0.243E-04 7880.1054
195 -225.597319 0.192E-03 0.300927 0.165E-02 0.005991 0.242E-04 7883.7361
196 -225.597329 0.191E-03 0.300994 0.164E-02 0.005992 0.241E-04 7888.6406
197 -225.597299 0.193E-03 0.300737 0.165E-02 0.005989 0.242E-04 7909.1889
198 -225.597282 0.193E-03 0.300584 0.165E-02 0.005987 0.242E-04 7923.5115
199 -225.597287 0.192E-03 0.300644 0.164E-02 0.005987 0.241E-04 7931.7074
201 -225.597315 0.191E-03 0.300863 0.163E-02 0.005991 0.240E-04 7944.8408
202 -225.597310 0.190E-03 0.300825 0.163E-02 0.005990 0.239E-04 7953.5617
203 -225.597313 0.187E-03 0.300802 0.161E-02 0.005991 0.235E-04 7967.4262
204 -225.597324 0.187E-03 0.300882 0.160E-02 0.005993 0.234E-04 7971.0520
205 -225.597375 0.193E-03 0.301301 0.165E-02 0.005999 0.242E-04 7975.6920
206 -225.597381 0.192E-03 0.301397 0.164E-02 0.006000 0.241E-04 7983.3147
207 -225.597359 0.192E-03 0.301206 0.164E-02 0.005997 0.241E-04 8005.1892
208 -225.597340 0.192E-03 0.301037 0.165E-02 0.005995 0.241E-04 8009.1979
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723 -225.597188 0.979E-04 0.299644 0.839E-03 0.005979 0.122E-04 11025.1850
724 -225.597186 0.977E-04 0.299629 0.838E-03 0.005979 0.122E-04 11031.3544
726 -225.597174 0.979E-04 0.299519 0.839E-03 0.005977 0.122E-04 11038.2363
727 -225.597173 0.977E-04 0.299513 0.838E-03 0.005977 0.122E-04 11039.3841
728 -225.597173 0.976E-04 0.299516 0.837E-03 0.005977 0.122E-04 11046.0632
732 -225.597167 0.972E-04 0.299462 0.833E-03 0.005977 0.122E-04 11047.6200
733 -225.597164 0.971E-04 0.299442 0.832E-03 0.005976 0.121E-04 11049.8718
734 -225.597160 0.971E-04 0.299406 0.832E-03 0.005976 0.121E-04 11055.4078
735 -225.597160 0.970E-04 0.299400 0.831E-03 0.005976 0.121E-04 11059.8081
737 -225.597156 0.967E-04 0.299364 0.829E-03 0.005975 0.121E-04 11062.4497
738 -225.597150 0.968E-04 0.299317 0.830E-03 0.005974 0.121E-04 11064.5138
739 -225.597150 0.967E-04 0.299315 0.828E-03 0.005975 0.121E-04 11067.3279
740 -225.597148 0.966E-04 0.299296 0.828E-03 0.005974 0.121E-04 11073.8482
741 -225.597145 0.965E-04 0.299285 0.827E-03 0.005974 0.121E-04 11076.6423
742 -225.597153 0.967E-04 0.299353 0.828E-03 0.005975 0.121E-04 11078.8363
743 -225.597155 0.965E-04 0.299367 0.827E-03 0.005975 0.121E-04 11081.3195
744 -225.597157 0.964E-04 0.299392 0.826E-03 0.005975 0.121E-04 11088.8713
745 -225.597155 0.963E-04 0.299376 0.826E-03 0.005975 0.120E-04 11090.0595
746 -225.597153 0.962E-04 0.299357 0.825E-03 0.005975 0.120E-04 11094.6048
747 -225.597157 0.962E-04 0.299399 0.825E-03 0.005975 0.120E-04 11102.9235
748 -225.597157 0.960E-04 0.299400 0.824E-03 0.005975 0.120E-04 11105.4261
750 -225.597167 0.963E-04 0.299507 0.827E-03 0.005976 0.120E-04 11107.7887
751 -225.597161 0.963E-04 0.299465 0.827E-03 0.005975 0.120E-04 11110.0111
752 -225.597156 0.963E-04 0.299424 0.827E-03 0.005975 0.120E-04 11117.5354
756 -225.597170 0.952E-04 0.299517 0.818E-03 0.005977 0.119E-04 11120.0231
757 -225.597168 0.951E-04 0.299495 0.818E-03 0.005977 0.119E-04 11122.8705
758 -225.597166 0.950E-04 0.299472 0.817E-03 0.005976 0.119E-04 11126.6702
759 -225.597167 0.949E-04 0.299480 0.816E-03 0.005976 0.118E-04 11130.1351
760 -225.597162 0.949E-04 0.299447 0.815E-03 0.005976 0.118E-04 11133.0233
761 -225.597162 0.948E-04 0.299451 0.814E-03 0.005976 0.118E-04 11135.5943
762 -225.597162 0.946E-04 0.299452 0.813E-03 0.005976 0.118E-04 11137.9304
763 -225.597170 0.949E-04 0.299527 0.816E-03 0.005977 0.118E-04 11144.8633
765 -225.597177 0.949E-04 0.299575 0.816E-03 0.005978 0.118E-04 11146.2914
767 -225.597176 0.947E-04 0.299559 0.814E-03 0.005977 0.118E-04 11150.0884
768 -225.597175 0.946E-04 0.299552 0.813E-03 0.005977 0.118E-04 11159.5740
769 -225.597176 0.944E-04 0.299562 0.812E-03 0.005977 0.118E-04 11160.7046
770 -225.597179 0.944E-04 0.299590 0.812E-03 0.005978 0.118E-04 11166.7821
772 -225.597173 0.942E-04 0.299542 0.811E-03 0.005977 0.117E-04 11174.6622
774 -225.597162 0.943E-04 0.299448 0.811E-03 0.005976 0.117E-04 11178.9187
775 -225.597163 0.942E-04 0.299455 0.810E-03 0.005976 0.117E-04 11187.3233
778 -225.597155 0.940E-04 0.299377 0.809E-03 0.005975 0.117E-04 11190.3559
779 -225.597151 0.939E-04 0.299347 0.808E-03 0.005974 0.117E-04 11192.8207
780 -225.597153 0.938E-04 0.299359 0.807E-03 0.005975 0.117E-04 11195.2769
781 -225.597152 0.937E-04 0.299348 0.806E-03 0.005975 0.117E-04 11201.2768
784 -225.597154 0.936E-04 0.299367 0.806E-03 0.005975 0.117E-04 11203.7282
785 -225.597151 0.935E-04 0.299347 0.805E-03 0.005975 0.116E-04 11206.2722
786 -225.597155 0.934E-04 0.299376 0.804E-03 0.005975 0.116E-04 11214.8718
789 -225.597153 0.933E-04 0.299358 0.803E-03 0.005975 0.116E-04 11217.7318
790 -225.597158 0.933E-04 0.299402 0.803E-03 0.005975 0.116E-04 11220.1037
791 -225.597163 0.934E-04 0.299446 0.803E-03 0.005976 0.116E-04 11222.4098
792 -225.597159 0.933E-04 0.299407 0.803E-03 0.005976 0.116E-04 11229.3950
794 -225.597160 0.931E-04 0.299400 0.801E-03 0.005976 0.116E-04 11232.6334
795 -225.597160 0.930E-04 0.299401 0.800E-03 0.005976 0.116E-04 11236.0028
796 -225.597161 0.929E-04 0.299411 0.800E-03 0.005976 0.116E-04 11244.1638
799 -225.597158 0.927E-04 0.299377 0.798E-03 0.005976 0.115E-04 11250.1368
800 -225.597153 0.927E-04 0.299334 0.798E-03 0.005975 0.115E-04 11258.5814
801 -225.597159 0.927E-04 0.299377 0.798E-03 0.005976 0.115E-04 11260.7938
803 -225.597168 0.929E-04 0.299464 0.800E-03 0.005977 0.116E-04 11263.0790
804 -225.597164 0.928E-04 0.299434 0.799E-03 0.005976 0.116E-04 11265.4689
805 -225.597164 0.927E-04 0.299434 0.798E-03 0.005976 0.115E-04 11272.9796
807 -225.597159 0.926E-04 0.299393 0.797E-03 0.005976 0.115E-04 11275.6149
808 -225.597162 0.925E-04 0.299415 0.796E-03 0.005976 0.115E-04 11280.0234
809 -225.597161 0.924E-04 0.299401 0.795E-03 0.005976 0.115E-04 11281.1625
810 -225.597154 0.926E-04 0.299345 0.796E-03 0.005975 0.115E-04 11286.8369
813 -225.597144 0.925E-04 0.299265 0.796E-03 0.005974 0.115E-04 11289.0891
814 -225.597145 0.924E-04 0.299270 0.795E-03 0.005974 0.115E-04 11295.5906
817 -225.597133 0.924E-04 0.299153 0.795E-03 0.005973 0.115E-04 11301.4440
819 -225.597145 0.926E-04 0.299266 0.798E-03 0.005974 0.115E-04 11304.6454
820 -225.597144 0.925E-04 0.299250 0.797E-03 0.005974 0.115E-04 11306.9604
821 -225.597143 0.924E-04 0.299243 0.796E-03 0.005974 0.115E-04 11315.2716
824 -225.597136 0.923E-04 0.299194 0.795E-03 0.005973 0.115E-04 11317.3393
825 -225.597136 0.922E-04 0.299189 0.794E-03 0.005973 0.115E-04 11319.1101
826 -225.597138 0.921E-04 0.299203 0.794E-03 0.005973 0.115E-04 11323.2540
828 -225.597143 0.921E-04 0.299238 0.793E-03 0.005974 0.114E-04 11330.8102
831 -225.597133 0.919E-04 0.299152 0.792E-03 0.005973 0.114E-04 11332.5117
832 -225.597140 0.921E-04 0.299215 0.794E-03 0.005974 0.114E-04 11339.5491
833 -225.597147 0.898E-04 0.299272 0.776E-03 0.005975 0.111E-04 11345.1586
835 -225.597156 0.899E-04 0.299355 0.777E-03 0.005976 0.111E-04 11351.7508
836 -225.597157 0.898E-04 0.299362 0.776E-03 0.005976 0.111E-04 11352.8596
837 -225.597155 0.897E-04 0.299355 0.775E-03 0.005975 0.111E-04 11360.3934
841 -225.597150 0.894E-04 0.299300 0.773E-03 0.005975 0.111E-04 11362.3863
842 -225.597151 0.893E-04 0.299301 0.772E-03 0.005975 0.111E-04 11364.4362
843 -225.597147 0.893E-04 0.299267 0.772E-03 0.005975 0.111E-04 11366.9732
844 -225.597143 0.892E-04 0.299232 0.771E-03 0.005974 0.111E-04 11368.8774
845 -225.597145 0.892E-04 0.299255 0.771E-03 0.005974 0.111E-04 11373.7139
847 -225.597141 0.890E-04 0.299209 0.770E-03 0.005974 0.110E-04 11376.7829
849 -225.597142 0.889E-04 0.299228 0.769E-03 0.005974 0.110E-04 11382.7070
850 -225.597139 0.888E-04 0.299204 0.769E-03 0.005974 0.110E-04 11388.1871
853 -225.597140 0.887E-04 0.299214 0.767E-03 0.005974 0.110E-04 11389.4641
854 -225.597144 0.886E-04 0.299234 0.766E-03 0.005974 0.110E-04 11393.2978
856 -225.597147 0.885E-04 0.299253 0.765E-03 0.005975 0.110E-04 11403.0419
859 -225.597146 0.883E-04 0.299244 0.764E-03 0.005975 0.110E-04 11406.6363
861 -225.597157 0.886E-04 0.299341 0.765E-03 0.005976 0.110E-04 11407.6901
862 -225.597156 0.885E-04 0.299327 0.765E-03 0.005976 0.110E-04 11414.3764
863 -225.597159 0.884E-04 0.299359 0.764E-03 0.005976 0.110E-04 11417.7734
866 -225.597168 0.886E-04 0.299431 0.765E-03 0.005977 0.110E-04 11420.5295
867 -225.597170 0.885E-04 0.299445 0.765E-03 0.005978 0.110E-04 11422.1576
869 -225.597178 0.885E-04 0.299508 0.765E-03 0.005979 0.110E-04 11424.6228
870 -225.597175 0.885E-04 0.299481 0.764E-03 0.005978 0.110E-04 11435.2417
873 -225.597175 0.883E-04 0.299478 0.763E-03 0.005978 0.109E-04 11437.3561
874 -225.597176 0.882E-04 0.299488 0.762E-03 0.005978 0.109E-04 11439.2638
875 -225.597172 0.882E-04 0.299461 0.761E-03 0.005978 0.109E-04 11440.2761
876 -225.597171 0.881E-04 0.299461 0.760E-03 0.005978 0.109E-04 11442.6500
877 -225.597167 0.881E-04 0.299425 0.760E-03 0.005977 0.109E-04 11451.1380
880 -225.597166 0.879E-04 0.299413 0.759E-03 0.005977 0.109E-04 11454.2672
881 -225.597168 0.878E-04 0.299417 0.758E-03 0.005977 0.109E-04 11456.6033
882 -225.597164 0.878E-04 0.299384 0.758E-03 0.005977 0.109E-04 11458.2668
883 -225.597164 0.877E-04 0.299377 0.757E-03 0.005977 0.109E-04 11465.1433
885 -225.597162 0.875E-04 0.299350 0.756E-03 0.005977 0.109E-04 11470.0144
887 -225.597171 0.877E-04 0.299443 0.758E-03 0.005978 0.109E-04 11481.1886
889 -225.597168 0.875E-04 0.299411 0.756E-03 0.005977 0.109E-04 11485.8659
891 -225.597167 0.874E-04 0.299417 0.755E-03 0.005977 0.108E-04 11488.4750
892 -225.597173 0.874E-04 0.299462 0.755E-03 0.005978 0.108E-04 11495.6544
894 -225.597168 0.873E-04 0.299422 0.754E-03 0.005977 0.108E-04 11499.8050
895 -225.597168 0.872E-04 0.299422 0.753E-03 0.005977 0.108E-04 11502.3941
896 -225.597165 0.872E-04 0.299398 0.753E-03 0.005977 0.108E-04 11510.9889
899 -225.597160 0.869E-04 0.299359 0.751E-03 0.005976 0.108E-04 11515.1823
901 -225.597161 0.868E-04 0.299376 0.750E-03 0.005976 0.108E-04 11518.7077
902 -225.597162 0.867E-04 0.299386 0.749E-03 0.005976 0.107E-04 11525.6767
905 -225.597169 0.865E-04 0.299443 0.747E-03 0.005977 0.107E-04 11530.3350
906 -225.597166 0.865E-04 0.299412 0.747E-03 0.005977 0.107E-04 11533.4660
907 -225.597164 0.864E-04 0.299397 0.746E-03 0.005977 0.107E-04 11539.6958
911 -225.597168 0.864E-04 0.299415 0.746E-03 0.005977 0.107E-04 11542.3703
912 -225.597170 0.864E-04 0.299442 0.746E-03 0.005978 0.107E-04 11545.1108
914 -225.597175 0.863E-04 0.299479 0.745E-03 0.005978 0.107E-04 11546.9288
915 -225.597176 0.862E-04 0.299487 0.744E-03 0.005978 0.107E-04 11554.2000
918 -225.597216 0.862E-04 0.299824 0.744E-03 0.005983 0.107E-04 11559.3198
919 -225.597214 0.861E-04 0.299802 0.743E-03 0.005983 0.107E-04 11561.7921
920 -225.597213 0.860E-04 0.299787 0.743E-03 0.005983 0.107E-04 11568.2439
923 -225.597217 0.858E-04 0.299816 0.740E-03 0.005983 0.106E-04 11572.2135
924 -225.597217 0.857E-04 0.299819 0.740E-03 0.005983 0.106E-04 11573.4612
925 -225.597218 0.856E-04 0.299821 0.739E-03 0.005984 0.106E-04 11576.3615
926 -225.597216 0.855E-04 0.299807 0.738E-03 0.005983 0.106E-04 11584.8342
929 -225.597211 0.853E-04 0.299759 0.737E-03 0.005983 0.106E-04 11585.9982
930 -225.597211 0.852E-04 0.299763 0.736E-03 0.005983 0.106E-04 11588.6588
931 -225.597214 0.852E-04 0.299790 0.736E-03 0.005983 0.106E-04 11591.2868
932 -225.597217 0.852E-04 0.299821 0.735E-03 0.005983 0.106E-04 11593.7926
933 -225.597217 0.851E-04 0.299815 0.735E-03 0.005983 0.106E-04 11598.9484
935 -225.597217 0.849E-04 0.299810 0.733E-03 0.005983 0.105E-04 11602.3506
936 -225.597217 0.848E-04 0.299817 0.733E-03 0.005984 0.105E-04 11605.8675
937 -225.597216 0.847E-04 0.299804 0.732E-03 0.005983 0.105E-04 11612.6097
939 -225.597214 0.846E-04 0.299780 0.731E-03 0.005983 0.105E-04 11613.8228
941 -225.597214 0.844E-04 0.299782 0.729E-03 0.005983 0.105E-04 11616.7075
942 -225.597213 0.843E-04 0.299778 0.729E-03 0.005983 0.105E-04 11618.8187
943 -225.597213 0.842E-04 0.299778 0.728E-03 0.005983 0.104E-04 11624.8820
946 -225.597221 0.841E-04 0.299841 0.726E-03 0.005984 0.104E-04 11628.2530
947 -225.597221 0.840E-04 0.299840 0.726E-03 0.005984 0.104E-04 11632.1665
948 -225.597219 0.839E-04 0.299820 0.725E-03 0.005984 0.104E-04 11638.9020
950 -225.597229 0.841E-04 0.299899 0.726E-03 0.005985 0.104E-04 11640.3616
951 -225.597226 0.841E-04 0.299874 0.725E-03 0.005985 0.104E-04 11643.2564
952 -225.597228 0.840E-04 0.299899 0.725E-03 0.005985 0.104E-04 11645.0533
953 -225.597227 0.839E-04 0.299891 0.724E-03 0.005985 0.104E-04 11646.7841
954 -225.597229 0.838E-04 0.299908 0.724E-03 0.005985 0.104E-04 11652.9325
956 -225.597231 0.837E-04 0.299926 0.723E-03 0.005985 0.104E-04 11655.0763
957 -225.597229 0.836E-04 0.299909 0.722E-03 0.005985 0.104E-04 11657.7421
958 -225.597224 0.837E-04 0.299867 0.723E-03 0.005984 0.104E-04 11661.2218
959 -225.597220 0.837E-04 0.299833 0.723E-03 0.005984 0.104E-04 11667.3495
962 -225.597218 0.835E-04 0.299806 0.721E-03 0.005984 0.104E-04 11671.9019
964 -225.597225 0.836E-04 0.299866 0.721E-03 0.005985 0.104E-04 11675.2133
965 -225.597222 0.835E-04 0.299849 0.721E-03 0.005984 0.104E-04 11681.0660
966 -225.597223 0.834E-04 0.299865 0.720E-03 0.005984 0.104E-04 11683.3769
968 -225.597223 0.833E-04 0.299861 0.719E-03 0.005984 0.104E-04 11685.4742
969 -225.597224 0.833E-04 0.299871 0.718E-03 0.005984 0.103E-04 11688.4209
970 -225.597228 0.833E-04 0.299906 0.718E-03 0.005985 0.103E-04 11697.0070
974 -225.597218 0.832E-04 0.299817 0.718E-03 0.005984 0.103E-04 11701.1121
975 -225.597217 0.831E-04 0.299807 0.717E-03 0.005984 0.103E-04 11705.2497
977 -225.597216 0.831E-04 0.299802 0.717E-03 0.005983 0.103E-04 11710.8147
979 -225.597225 0.833E-04 0.299873 0.718E-03 0.005985 0.103E-04 11714.1382
981 -225.597225 0.831E-04 0.299875 0.717E-03 0.005985 0.103E-04 11716.5917
982 -225.597230 0.832E-04 0.299910 0.717E-03 0.005985 0.103E-04 11718.9575
983 -225.597230 0.831E-04 0.299908 0.716E-03 0.005985 0.103E-04 11724.1454
985 -225.597224 0.831E-04 0.299861 0.715E-03 0.005984 0.103E-04 11727.8365
986 -225.597220 0.831E-04 0.299824 0.716E-03 0.005984 0.103E-04 11730.4107
987 -225.597220 0.830E-04 0.299822 0.715E-03 0.005984 0.103E-04 11739.1180
991 -225.597224 0.831E-04 0.299843 0.715E-03 0.005985 0.103E-04 11741.3395
992 -225.597225 0.830E-04 0.299852 0.714E-03 0.005985 0.103E-04 11742.4818
993 -225.597226 0.829E-04 0.299866 0.713E-03 0.005985 0.103E-04 11744.1979
994 -225.597232 0.830E-04 0.299907 0.714E-03 0.005986 0.103E-04 11745.9274
995 -225.597229 0.830E-04 0.299882 0.714E-03 0.005985 0.103E-04 11753.8042
996 -225.597233 0.830E-04 0.299920 0.714E-03 0.005986 0.103E-04 11758.6289
1000 -225.597236 0.828E-04 0.299942 0.712E-03 0.005986 0.103E-04 11759.8992
1001 -225.597237 0.827E-04 0.299954 0.712E-03 0.005986 0.103E-04 11768.0724
1004 -225.597242 0.827E-04 0.300012 0.712E-03 0.005987 0.103E-04 11771.3844
1006 -225.597248 0.827E-04 0.300062 0.712E-03 0.005987 0.103E-04 11774.6242
1007 -225.597252 0.827E-04 0.300091 0.712E-03 0.005988 0.103E-04 11779.2967
1008 -225.597251 0.826E-04 0.300081 0.711E-03 0.005988 0.103E-04 11781.5678
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.987328071783921E-003
-------
.. >>>>> [ RES MEM : 16.056332 GB ] [ VIRT MEM : 28.890869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30697.070743 s ] [ CPU TIME: 2017668.783603 s ] <<<<< ..
* Number of generators 2621432
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.017879 GB ] [ VIRT MEM : 28.852291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30697.138133 s ] [ CPU TIME: 2017668.850225 s ] <<<<< ..
* Number of selectors 2621432
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9460474525179096
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.55590894
# PT2 -0.04133872 0.00008254
# rPT2 -0.04109268 0.00008205
#
# E+PT2 -225.59724766 0.00008254
# E+rPT2 -225.59700163 0.00008205
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.010483847199472E-003
E = -225.555908944298
Variance = 0.300062929753547 +/- 7.106969407241009E-004
PT norm = 7.737782674503027E-002 +/- 6.637051782867388E-005
PT2 = -4.133871883773382E-002 +/- 8.254280291831904E-005
rPT2 = -4.109268346050581E-002 +/- 8.205153346864928E-005
E+PT2 = -225.597247663136 +/- 8.254280291831904E-005
E+rPT2 = -225.597001627759 +/- 8.205153346864928E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.149151010927
Vee = 238.684290115213
Vecp = 0.000000000000000E+000
T = 225.404602380203
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0482 -225.61182439
-0.0559 -225.61256851
-0.0648 -225.61198756
-0.0744 -225.61218595
-0.0867 -225.61110675
-0.1003 -225.61099053
-0.1177 -225.61085673
=========== ===================
* Number of unique alpha determinants 324104
* Number of unique beta determinants 324093
.. >>>>> [ RES MEM : 16.156982 GB ] [ VIRT MEM : 29.021881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33473.621352 s ] [ CPU TIME: 2021222.112178 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 9.045094076544046
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5559089443 0.003010 0.135E-02
1 -225.5644108335 0.002630 0.134E-03
2 -225.5645830795 0.002646 0.121E-04
3 -225.5646109286 0.002657 0.154E-05
4 -225.5646167593 0.002656 0.349E-06
5 -225.5646181738 0.002652 0.587E-07
6 -225.5646184190 0.002651 0.116E-07
7 -225.5646184653 0.002651 0.244E-08
8 -225.5646184748 0.002651 0.490E-09
9 -225.5646184767 0.002651 0.972E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.637264 GB ] [ VIRT MEM : 35.663349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61039.545060 s ] [ CPU TIME: 2052072.973816 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.402905 GB ] [ VIRT MEM : 29.255131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61040.083981 s ] [ CPU TIME: 2052086.140944 s ] <<<<< ..
* Energy of state 1 -225.5646184766559
* S^2 of state 1 0.2651233653894258E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 15.960724 GB ] [ VIRT MEM : 28.820030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61074.044280 s ] [ CPU TIME: 2052360.147721 s ] <<<<< ..
* Number of generators 5242863
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.148502 GB ] [ VIRT MEM : 29.006947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61076.943303 s ] [ CPU TIME: 2052494.031729 s ] <<<<< ..
* Number of selectors 5242863
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.5646184766559
.. >>>>> [ RES MEM : 16.858315 GB ] [ VIRT MEM : 29.723083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61079.176521 s ] [ CPU TIME: 2052673.034484 s ] <<<<< ..
* Number of generators 5242863
* Number of comb teeth 100
.. >>>>> [ RES MEM : 16.877846 GB ] [ VIRT MEM : 29.742615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61079.259687 s ] [ CPU TIME: 2052673.117525 s ] <<<<< ..
* Number of selectors 5242863
* pt2_n_tasks_max 525
* Number of tasks 5574569
* Number of fragmented tasks 8011
* Number of threads for PT2 128
* Memory (Gb) 32.65035643432289
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.599241 0.201E-02 0.256973 0.197E-01 0.004892 0.225E-03 4386.0333
4 -225.599666 0.143E-02 0.261065 0.140E-01 0.004934 0.157E-03 5166.9040
5 -225.600397 0.132E-02 0.266347 0.119E-01 0.005038 0.162E-03 5841.0174
6 -225.599965 0.116E-02 0.262699 0.104E-01 0.004985 0.141E-03 6499.6658
7 -225.599944 0.978E-03 0.263359 0.887E-02 0.004971 0.118E-03 6828.3150
8 -225.600664 0.113E-02 0.270685 0.107E-01 0.005042 0.126E-03 7385.7775
9 -225.600381 0.103E-02 0.268561 0.967E-02 0.005001 0.119E-03 7864.2448
10 -225.600345 0.924E-03 0.268773 0.864E-02 0.004990 0.107E-03 8022.9580
11 -225.600562 0.863E-03 0.270973 0.808E-02 0.005012 0.100E-03 8122.7554
12 -225.600635 0.789E-03 0.271630 0.739E-02 0.005020 0.914E-04 8400.5898
13 -225.600759 0.733E-03 0.273260 0.697E-02 0.005028 0.840E-04 8511.8905
14 -225.600944 0.702E-03 0.275371 0.680E-02 0.005045 0.791E-04 8762.4476
15 -225.600814 0.667E-03 0.273962 0.647E-02 0.005033 0.748E-04 8913.5468
16 -225.600810 0.626E-03 0.273519 0.610E-02 0.005038 0.700E-04 8958.5028
17 -225.600563 0.642E-03 0.270576 0.648E-02 0.005022 0.680E-04 9040.4232
18 -225.600510 0.610E-03 0.269930 0.615E-02 0.005021 0.644E-04 9228.5172
19 -225.600713 0.612E-03 0.271793 0.610E-02 0.005041 0.645E-04 9494.5363
20 -225.600458 0.635E-03 0.269905 0.609E-02 0.005005 0.713E-04 9825.0877
21 -225.600417 0.605E-03 0.269045 0.586E-02 0.005008 0.678E-04 9882.4933
22 -225.600687 0.638E-03 0.271369 0.606E-02 0.005041 0.725E-04 10002.3539
23 -225.600830 0.623E-03 0.272546 0.587E-02 0.005058 0.711E-04 10090.2311
24 -225.600766 0.599E-03 0.271976 0.564E-02 0.005050 0.685E-04 10275.4352
25 -225.600834 0.579E-03 0.272498 0.544E-02 0.005059 0.664E-04 10370.4181
26 -225.600739 0.564E-03 0.271820 0.526E-02 0.005046 0.651E-04 10439.4971
27 -225.600643 0.551E-03 0.271206 0.509E-02 0.005033 0.639E-04 10727.5493
28 -225.600629 0.531E-03 0.270811 0.492E-02 0.005036 0.617E-04 10958.8051
29 -225.600547 0.519E-03 0.270070 0.479E-02 0.005027 0.607E-04 11139.7448
30 -225.600553 0.498E-03 0.270043 0.458E-02 0.005028 0.588E-04 11372.0518
31 -225.600649 0.491E-03 0.270701 0.448E-02 0.005042 0.585E-04 11469.5840
32 -225.600548 0.484E-03 0.269904 0.441E-02 0.005029 0.575E-04 11664.0493
33 -225.600673 0.485E-03 0.270907 0.439E-02 0.005045 0.582E-04 11746.6671
34 -225.600719 0.476E-03 0.271396 0.430E-02 0.005050 0.570E-04 11902.5612
35 -225.600568 0.486E-03 0.270045 0.439E-02 0.005032 0.580E-04 11984.8508
36 -225.600509 0.478E-03 0.269769 0.429E-02 0.005021 0.576E-04 12085.0141
37 -225.600421 0.473E-03 0.268880 0.427E-02 0.005012 0.568E-04 12127.9282
38 -225.600352 0.468E-03 0.268247 0.423E-02 0.005003 0.559E-04 12165.5877
39 -225.600238 0.470E-03 0.267401 0.421E-02 0.004987 0.567E-04 12248.5807
40 -225.600221 0.458E-03 0.267268 0.410E-02 0.004986 0.552E-04 12323.1047
41 -225.600205 0.447E-03 0.266829 0.402E-02 0.004989 0.539E-04 12431.5641
42 -225.600249 0.438E-03 0.267354 0.396E-02 0.004992 0.527E-04 12530.0363
43 -225.600293 0.432E-03 0.267756 0.393E-02 0.004998 0.516E-04 12647.1558
44 -225.600352 0.426E-03 0.268279 0.387E-02 0.005005 0.508E-04 12673.0516
45 -225.600409 0.421E-03 0.268663 0.381E-02 0.005013 0.505E-04 12737.1037
46 -225.600434 0.412E-03 0.268750 0.373E-02 0.005018 0.495E-04 12761.2526
47 -225.600358 0.411E-03 0.268134 0.371E-02 0.005008 0.495E-04 12866.3242
48 -225.600343 0.403E-03 0.267830 0.365E-02 0.005008 0.484E-04 12918.1516
49 -225.600299 0.399E-03 0.267277 0.362E-02 0.005006 0.479E-04 12987.3233
50 -225.600306 0.391E-03 0.267272 0.355E-02 0.005007 0.470E-04 13074.2401
51 -225.600337 0.384E-03 0.267425 0.348E-02 0.005013 0.464E-04 13142.5124
52 -225.600405 0.383E-03 0.267958 0.346E-02 0.005022 0.463E-04 13196.6482
53 -225.600393 0.374E-03 0.267874 0.338E-02 0.005020 0.452E-04 13233.3303
54 -225.600387 0.367E-03 0.267852 0.331E-02 0.005019 0.444E-04 13324.3803
55 -225.600384 0.360E-03 0.267832 0.325E-02 0.005019 0.435E-04 13384.6155
56 -225.600392 0.354E-03 0.267872 0.319E-02 0.005021 0.428E-04 13407.2886
57 -225.600355 0.346E-03 0.267715 0.311E-02 0.005014 0.422E-04 13409.7233
58 -225.600318 0.342E-03 0.267404 0.307E-02 0.005009 0.417E-04 13507.7882
59 -225.600311 0.336E-03 0.267201 0.303E-02 0.005011 0.411E-04 13518.5982
60 -225.600260 0.334E-03 0.266708 0.302E-02 0.005006 0.407E-04 13564.6453
61 -225.600249 0.329E-03 0.266594 0.297E-02 0.005004 0.400E-04 13617.6313
62 -225.600298 0.327E-03 0.267002 0.295E-02 0.005011 0.399E-04 13678.7139
63 -225.600331 0.321E-03 0.267358 0.290E-02 0.005013 0.392E-04 13768.9397
64 -225.600342 0.317E-03 0.267404 0.285E-02 0.005015 0.387E-04 13784.2855
65 -225.600395 0.316E-03 0.267886 0.285E-02 0.005021 0.386E-04 13810.1656
66 -225.600386 0.311E-03 0.267837 0.281E-02 0.005020 0.380E-04 13820.1800
67 -225.600424 0.309E-03 0.268187 0.279E-02 0.005024 0.377E-04 13854.4258
68 -225.600365 0.310E-03 0.267572 0.281E-02 0.005018 0.375E-04 13907.9322
69 -225.600332 0.308E-03 0.267361 0.278E-02 0.005013 0.373E-04 13987.7008
70 -225.600323 0.303E-03 0.267177 0.274E-02 0.005014 0.369E-04 14004.8907
71 -225.600270 0.304E-03 0.266591 0.277E-02 0.005010 0.366E-04 14082.9023
72 -225.600215 0.305E-03 0.266123 0.277E-02 0.005003 0.368E-04 14090.2706
73 -225.600161 0.305E-03 0.265672 0.277E-02 0.004996 0.369E-04 14136.7207
74 -225.600117 0.305E-03 0.265291 0.276E-02 0.004991 0.367E-04 14222.0665
75 -225.600087 0.302E-03 0.265021 0.274E-02 0.004987 0.363E-04 14256.5054
76 -225.600066 0.299E-03 0.264821 0.271E-02 0.004985 0.359E-04 14297.7888
77 -225.600036 0.297E-03 0.264463 0.270E-02 0.004982 0.355E-04 14378.8424
78 -225.600022 0.293E-03 0.264352 0.267E-02 0.004981 0.351E-04 14448.6732
79 -225.600030 0.289E-03 0.264374 0.263E-02 0.004982 0.347E-04 14459.7955
80 -225.599989 0.289E-03 0.263998 0.263E-02 0.004977 0.346E-04 14550.0095
81 -225.599998 0.285E-03 0.263957 0.260E-02 0.004980 0.342E-04 14574.3789
82 -225.600022 0.283E-03 0.264257 0.259E-02 0.004982 0.338E-04 14635.7963
83 -225.600081 0.286E-03 0.264729 0.260E-02 0.004989 0.342E-04 14653.7825
84 -225.600058 0.283E-03 0.264631 0.257E-02 0.004985 0.341E-04 14708.7444
85 -225.600070 0.280E-03 0.264808 0.254E-02 0.004985 0.337E-04 14754.4579
86 -225.600051 0.277E-03 0.264534 0.253E-02 0.004985 0.333E-04 14833.0524
87 -225.600072 0.275E-03 0.264630 0.250E-02 0.004989 0.331E-04 14892.6019
88 -225.600060 0.272E-03 0.264595 0.247E-02 0.004986 0.329E-04 14896.8228
89 -225.600041 0.271E-03 0.264409 0.246E-02 0.004984 0.327E-04 14942.1078
90 -225.600043 0.268E-03 0.264393 0.244E-02 0.004985 0.324E-04 14962.4440
91 -225.600043 0.265E-03 0.264405 0.241E-02 0.004985 0.320E-04 15044.7378
92 -225.600017 0.263E-03 0.264131 0.240E-02 0.004983 0.317E-04 15092.4435
93 -225.600001 0.261E-03 0.263968 0.238E-02 0.004981 0.314E-04 15144.1855
94 -225.600013 0.259E-03 0.264140 0.236E-02 0.004982 0.311E-04 15154.6071
95 -225.600043 0.258E-03 0.264411 0.235E-02 0.004985 0.309E-04 15180.4167
96 -225.600030 0.255E-03 0.264323 0.233E-02 0.004983 0.307E-04 15224.9707
97 -225.600072 0.254E-03 0.264771 0.232E-02 0.004987 0.305E-04 15297.8295
98 -225.600077 0.252E-03 0.264907 0.230E-02 0.004986 0.302E-04 15310.2492
99 -225.600048 0.251E-03 0.264630 0.229E-02 0.004983 0.301E-04 15323.2700
100 -225.600052 0.248E-03 0.264701 0.227E-02 0.004983 0.298E-04 15356.2123
101 -225.600013 0.249E-03 0.264393 0.227E-02 0.004978 0.300E-04 15375.3240
102 -225.599978 0.249E-03 0.264030 0.227E-02 0.004975 0.299E-04 15377.1221
103 -225.599977 0.247E-03 0.264029 0.225E-02 0.004974 0.296E-04 15452.1944
104 -225.599917 0.254E-03 0.263573 0.231E-02 0.004966 0.306E-04 15537.9890
105 -225.599931 0.252E-03 0.263653 0.229E-02 0.004968 0.304E-04 15604.8975
106 -225.599908 0.251E-03 0.263480 0.227E-02 0.004965 0.303E-04 15612.6874
107 -225.599878 0.250E-03 0.263193 0.227E-02 0.004962 0.302E-04 15638.3874
108 -225.599858 0.249E-03 0.263074 0.225E-02 0.004959 0.301E-04 15642.2791
109 -225.599959 0.266E-03 0.263848 0.236E-02 0.004972 0.326E-04 15683.6715
110 -225.599946 0.264E-03 0.263726 0.234E-02 0.004971 0.323E-04 15720.2299
111 -225.599990 0.265E-03 0.264046 0.234E-02 0.004977 0.326E-04 15786.2817
112 -225.600012 0.264E-03 0.264328 0.233E-02 0.004978 0.325E-04 15792.0663
113 -225.600040 0.263E-03 0.264621 0.233E-02 0.004981 0.323E-04 15853.3577
114 -225.600037 0.261E-03 0.264626 0.231E-02 0.004980 0.320E-04 15921.8106
115 -225.600025 0.259E-03 0.264576 0.229E-02 0.004978 0.318E-04 15953.1794
116 -225.600025 0.256E-03 0.264515 0.227E-02 0.004979 0.316E-04 15956.5841
117 -225.600000 0.255E-03 0.264310 0.226E-02 0.004976 0.314E-04 15963.0274
118 -225.600062 0.261E-03 0.264828 0.230E-02 0.004983 0.321E-04 16006.0406
119 -225.600073 0.259E-03 0.264917 0.228E-02 0.004985 0.318E-04 16028.8016
120 -225.600076 0.256E-03 0.264903 0.226E-02 0.004985 0.316E-04 16107.7709
121 -225.600099 0.255E-03 0.265047 0.225E-02 0.004989 0.315E-04 16112.5438
122 -225.600087 0.253E-03 0.264935 0.223E-02 0.004987 0.313E-04 16166.2028
123 -225.600084 0.251E-03 0.264917 0.221E-02 0.004987 0.308E-04 16246.2756
124 -225.600093 0.249E-03 0.265021 0.219E-02 0.004987 0.306E-04 16324.8894
125 -225.600144 0.252E-03 0.265446 0.222E-02 0.004993 0.310E-04 16395.7248
126 -225.600157 0.250E-03 0.265533 0.220E-02 0.004995 0.308E-04 16472.5312
127 -225.600139 0.249E-03 0.265391 0.219E-02 0.004993 0.306E-04 16479.7604
128 -225.600170 0.249E-03 0.265639 0.219E-02 0.004997 0.307E-04 16547.6258
129 -225.600152 0.248E-03 0.265524 0.217E-02 0.004994 0.306E-04 16572.9348
131 -225.600148 0.244E-03 0.265564 0.214E-02 0.004992 0.301E-04 16630.3989
132 -225.600143 0.242E-03 0.265530 0.213E-02 0.004992 0.299E-04 16637.9963
133 -225.600138 0.240E-03 0.265457 0.211E-02 0.004992 0.296E-04 16649.9471
134 -225.600149 0.238E-03 0.265577 0.209E-02 0.004993 0.294E-04 16704.1307
135 -225.600122 0.238E-03 0.265363 0.209E-02 0.004989 0.294E-04 16720.8113
136 -225.600105 0.237E-03 0.265215 0.208E-02 0.004987 0.292E-04 16765.4665
137 -225.600109 0.235E-03 0.265245 0.207E-02 0.004988 0.290E-04 16841.2716
138 -225.600104 0.233E-03 0.265203 0.205E-02 0.004987 0.288E-04 16907.2174
139 -225.600084 0.233E-03 0.265014 0.204E-02 0.004985 0.287E-04 16927.1369
140 -225.600092 0.231E-03 0.265051 0.203E-02 0.004986 0.285E-04 16940.2961
141 -225.600087 0.229E-03 0.265017 0.200E-02 0.004986 0.283E-04 16971.6590
142 -225.600069 0.228E-03 0.264899 0.199E-02 0.004983 0.282E-04 17009.6422
143 -225.600088 0.227E-03 0.264994 0.198E-02 0.004986 0.282E-04 17080.8705
144 -225.600091 0.225E-03 0.265031 0.197E-02 0.004986 0.280E-04 17116.0222
145 -225.600101 0.224E-03 0.265088 0.196E-02 0.004988 0.278E-04 17126.7033
146 -225.600100 0.222E-03 0.265035 0.194E-02 0.004989 0.277E-04 17153.6680
147 -225.600092 0.221E-03 0.264978 0.193E-02 0.004987 0.275E-04 17228.9856
148 -225.600107 0.220E-03 0.265089 0.192E-02 0.004989 0.274E-04 17255.3290
149 -225.600089 0.219E-03 0.264903 0.192E-02 0.004987 0.273E-04 17309.6351
150 -225.600155 0.225E-03 0.265511 0.197E-02 0.004995 0.278E-04 17318.1587
151 -225.600163 0.224E-03 0.265570 0.196E-02 0.004995 0.276E-04 17364.9456
152 -225.600139 0.224E-03 0.265367 0.196E-02 0.004993 0.276E-04 17438.2126
153 -225.600126 0.222E-03 0.265216 0.195E-02 0.004991 0.274E-04 17495.8957
154 -225.600128 0.221E-03 0.265276 0.194E-02 0.004991 0.273E-04 17557.5653
155 -225.600167 0.223E-03 0.265548 0.194E-02 0.004997 0.276E-04 17622.3100
156 -225.600179 0.222E-03 0.265636 0.193E-02 0.004998 0.275E-04 17657.3685
157 -225.600143 0.223E-03 0.265347 0.194E-02 0.004994 0.277E-04 17697.1061
158 -225.600135 0.221E-03 0.265310 0.193E-02 0.004992 0.274E-04 17726.0840
159 -225.600110 0.221E-03 0.265080 0.193E-02 0.004989 0.274E-04 17759.1535
160 -225.600117 0.220E-03 0.265152 0.192E-02 0.004990 0.272E-04 17813.8599
161 -225.600157 0.222E-03 0.265449 0.193E-02 0.004995 0.276E-04 17827.7100
162 -225.600159 0.221E-03 0.265519 0.192E-02 0.004995 0.275E-04 17841.5076
163 -225.600169 0.220E-03 0.265592 0.191E-02 0.004996 0.273E-04 17908.3502
164 -225.600186 0.219E-03 0.265739 0.190E-02 0.004998 0.272E-04 17909.9964
165 -225.600178 0.218E-03 0.265649 0.189E-02 0.004997 0.271E-04 17974.1346
166 -225.600151 0.218E-03 0.265418 0.189E-02 0.004994 0.271E-04 17984.4438
167 -225.600149 0.217E-03 0.265421 0.188E-02 0.004994 0.270E-04 18011.0697
168 -225.600145 0.215E-03 0.265393 0.186E-02 0.004993 0.267E-04 18042.3402
169 -225.600126 0.214E-03 0.265218 0.186E-02 0.004991 0.266E-04 18104.2097
170 -225.600108 0.214E-03 0.265075 0.185E-02 0.004989 0.266E-04 18170.0824
171 -225.600132 0.214E-03 0.265247 0.185E-02 0.004992 0.267E-04 18218.8420
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1408 -225.599703 0.704E-04 0.261955 0.617E-03 0.004934 0.856E-05 30171.2298
1410 -225.599700 0.703E-04 0.261932 0.617E-03 0.004934 0.855E-05 30184.2858
1415 -225.599698 0.701E-04 0.261929 0.615E-03 0.004934 0.853E-05 30187.9705
1416 -225.599700 0.701E-04 0.261940 0.615E-03 0.004934 0.853E-05 30196.7593
1421 -225.599696 0.699E-04 0.261903 0.613E-03 0.004934 0.850E-05 30200.8666
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.933508044980325E-003
-------
.. >>>>> [ RES MEM : 14.001450 GB ] [ VIRT MEM : 30.925121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91302.472503 s ] [ CPU TIME: 5894860.575744 s ] <<<<< ..
* Number of generators 5242863
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.079441 GB ] [ VIRT MEM : 31.004230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91302.590757 s ] [ CPU TIME: 5894860.692987 s ] <<<<< ..
* Number of selectors 5242863
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9543238736299424
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.56461848
# PT2 -0.03507634 0.00006984
# rPT2 -0.03490414 0.00006949
#
# E+PT2 -225.59969481 0.00006984
# E+rPT2 -225.59952261 0.00006949
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.651233653894258E-003
E = -225.564618476656
Variance = 0.261890010103724 +/- 6.125378369879822E-004
PT norm = 7.023893539184890E-002 +/- 6.049115999457945E-005
PT2 = -3.507633818178266E-002 +/- 6.983660393446114E-005
rPT2 = -3.490413833450626E-002 +/- 6.949375593050211E-005
E+PT2 = -225.599694814838 +/- 6.983660393446114E-005
E+rPT2 = -225.599522614990 +/- 6.949375593050211E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.150471557188
Vee = 238.660592008182
Vecp = 0.000000000000000E+000
T = 225.420911501138
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0411 -225.61374129
-0.0482 -225.61279734
-0.0559 -225.61286540
-0.0648 -225.61239318
-0.0744 -225.61242426
-0.0867 -225.61156992
-0.1003 -225.61137970
=========== ===================
* Number of unique alpha determinants 549716
* Number of unique beta determinants 549619
.. >>>>> [ RES MEM : 16.018543 GB ] [ VIRT MEM : 32.845886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102908.491779 s ] [ CPU TIME: 5907796.139251 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.57306658104062
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5646184767 0.002651 0.117E-02
1 -225.5722159007 0.002269 0.809E-04
2 -225.5723638447 0.002278 0.707E-05
3 -225.5723850033 0.002289 0.126E-05
4 -225.5723898158 0.002289 0.311E-06
5 -225.5723909118 0.002286 0.626E-07
6 -225.5723911478 0.002286 0.132E-07
7 -225.5723912017 0.002286 0.302E-08
8 -225.5723912138 0.002286 0.680E-09
9 -225.5723912166 0.002286 0.155E-09
10 -225.5723912171 0.002286 0.335E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 27.445629 GB ] [ VIRT MEM : 46.052677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171022.029726 s ] [ CPU TIME: 5981599.972576 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.508186 GB ] [ VIRT MEM : 33.238209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171023.201293 s ] [ CPU TIME: 5981605.693472 s ] <<<<< ..
* Energy of state 1 -225.5723912171470
* S^2 of state 1 0.2286220182670122E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 15.635056 GB ] [ VIRT MEM : 32.373421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171088.757305 s ] [ CPU TIME: 5982088.294061 s ] <<<<< ..
* Number of generators 10485733
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.092388 GB ] [ VIRT MEM : 33.114212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171094.330877 s ] [ CPU TIME: 5982251.600727 s ] <<<<< ..
* Number of selectors 10485733
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5723912171470
.. >>>>> [ RES MEM : 17.517857 GB ] [ VIRT MEM : 34.542263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171099.926480 s ] [ CPU TIME: 5982687.109549 s ] <<<<< ..
* Number of generators 10485733
* Number of comb teeth 100
.. >>>>> [ RES MEM : 17.634880 GB ] [ VIRT MEM : 34.658966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171100.134161 s ] [ CPU TIME: 5982687.317085 s ] <<<<< ..
* Number of selectors 10485733
* pt2_n_tasks_max 638
* Number of tasks 10893919
* Number of fragmented tasks 8579
* Number of threads for PT2 128
* Memory (Gb) 33.22952966731042
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
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