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Master : irene6219
Slaves : irene6222,irene6221,irene6223,irene6220
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyrimidine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/05/2021 17:27:59
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrimidine
Task server running : tcp://10.131.16.60:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000399 s ] [ CPU TIME: 0.025439 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045540 s ] [ CPU TIME: 0.268498 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078626 s ] [ CPU TIME: 4.472574 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085617 s ] [ CPU TIME: 5.361222 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089057 s ] [ CPU TIME: 5.794367 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208058 s ] [ CPU TIME: 20.903465 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208969 s ] [ CPU TIME: 21.021033 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211808 s ] [ CPU TIME: 21.381428 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327998 s ] [ CPU TIME: 36.092273 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.510933 s ] [ CPU TIME: 59.100192 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.538901 s ] [ CPU TIME: 62.603109 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.540459 s ] [ CPU TIME: 62.800877 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017193 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.545036 s ] [ CPU TIME: 63.372361 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.631852 s ] [ CPU TIME: 70.194556 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.635204 s ] [ CPU TIME: 70.624960 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.647170 s ] [ CPU TIME: 72.145426 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.651996 s ] [ CPU TIME: 72.757208 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.656147 s ] [ CPU TIME: 73.286998 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0780 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 112.389907836914 MB
Number of AO integrals : 9723683
cpu time : 395.257735000000 s
wall time : 3.58970808982849 s ( x 110.108600785666 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.153286 GB ] [ VIRT MEM : 8.944275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.680668 s ] [ CPU TIME: 401.110079 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.083450 GB ] [ VIRT MEM : 12.848122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.049482 s ] [ CPU TIME: 421.656099 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.083450 GB ] [ VIRT MEM : 12.848122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.050815 s ] [ CPU TIME: 421.829228 s ] <<<<< ..
45.45454 % in 2.77896285057068 s 139.353233337402 MB
Molecular integrals provided:
Size of MO map 140.166889190674 MB
Number of MO integrals: 7715728
cpu time : 328.581071000000 s
wall time : 3.47803020477295 s ( x 94.4733230174608 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.610134 GB ] [ VIRT MEM : 9.526363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.160222 s ] [ CPU TIME: 730.062624 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.610157 GB ] [ VIRT MEM : 9.526363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.225369 s ] [ CPU TIME: 738.336949 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.610157 GB ] [ VIRT MEM : 9.526363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.228292 s ] [ CPU TIME: 738.708929 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.610157 GB ] [ VIRT MEM : 9.526363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.229337 s ] [ CPU TIME: 738.842042 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.766441 GB ] [ VIRT MEM : 9.698242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.329254 s ] [ CPU TIME: 751.626003 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.805458 GB ] [ VIRT MEM : 9.741215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.362280 s ] [ CPU TIME: 753.033029 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.805458 GB ] [ VIRT MEM : 9.741215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.363050 s ] [ CPU TIME: 753.033301 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.807720 GB ] [ VIRT MEM : 11.868176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.588309 s ] [ CPU TIME: 781.193733 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.807720 GB ] [ VIRT MEM : 11.868176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.589293 s ] [ CPU TIME: 781.298829 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.807720 GB ] [ VIRT MEM : 11.868176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.609114 s ] [ CPU TIME: 783.340412 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.816990 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.641322 s ] [ CPU TIME: 787.434239 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.816990 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.681874 s ] [ CPU TIME: 792.621605 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.816990 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.682806 s ] [ CPU TIME: 792.740489 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.817520 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.722170 s ] [ CPU TIME: 797.778219 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.817692 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.723081 s ] [ CPU TIME: 797.894695 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.817692 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.723329 s ] [ CPU TIME: 797.927071 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402204424
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.817692 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.724310 s ] [ CPU TIME: 798.049987 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.110569 GB ] [ VIRT MEM : 12.250568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.924923 s ] [ CPU TIME: 823.620296 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.250702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.143523 s ] [ CPU TIME: 836.225539 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.144661 s ] [ CPU TIME: 836.370766 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.145633 s ] [ CPU TIME: 836.494411 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.146588 s ] [ CPU TIME: 836.616320 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.147463 s ] [ CPU TIME: 836.727863 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.148287 s ] [ CPU TIME: 836.833073 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.149082 s ] [ CPU TIME: 836.932683 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.149915 s ] [ CPU TIME: 837.042569 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.150860 s ] [ CPU TIME: 837.160778 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.151778 s ] [ CPU TIME: 837.278070 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.152813 GB ] [ VIRT MEM : 12.481289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.227727 s ] [ CPU TIME: 846.854471 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.153046 GB ] [ VIRT MEM : 12.481289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.228174 s ] [ CPU TIME: 846.911813 s ] <<<<< ..
* Energy of state 1 -262.7136527987226
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.153107 GB ] [ VIRT MEM : 12.481480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.339789 s ] [ CPU TIME: 861.126280 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.153107 GB ] [ VIRT MEM : 12.481480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.340550 s ] [ CPU TIME: 861.227783 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.153107 GB ] [ VIRT MEM : 12.481480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.341283 s ] [ CPU TIME: 861.321144 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.153107 GB ] [ VIRT MEM : 12.481480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.342126 s ] [ CPU TIME: 861.428679 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.153721 GB ] [ VIRT MEM : 13.040096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.342768 s ] [ CPU TIME: 861.511008 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.153946 GB ] [ VIRT MEM : 13.298016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.343790 s ] [ CPU TIME: 861.640614 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7136527987226
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.816939 s ] [ CPU TIME: 908.398186 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.950407 s ] [ CPU TIME: 908.531118 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.951181 s ] [ CPU TIME: 908.531385 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.951774 s ] [ CPU TIME: 908.531622 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.952475 s ] [ CPU TIME: 908.531850 s ] <<<<< ..
Overlap of perturbed states:
0.505634658317695
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.5866762529461713E-12
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.71365280
# PT2 -1.02117300 0.00000000
# rPT2 -0.67823426 0.00000000
#
# E+PT2 -263.73482580 0.00000000
# E+rPT2 -263.39188705 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.713652798723
Variance = 2.74669936964428 +/- 0.000000000000000E+000
PT norm = 0.711079924001300 +/- 0.000000000000000E+000
PT2 = -1.02117300253852 +/- 0.000000000000000E+000
rPT2 = -0.678234256163790 +/- 0.000000000000000E+000
E+PT2 = -263.734825801261 +/- 0.000000000000000E+000
E+rPT2 = -263.391887054886 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.158443 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.323670 s ] [ CPU TIME: 908.903395 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 = 209.251540220442
Ven = -1031.92893199423
Vee = 297.544283954590
Vecp = 0.000000000000000E+000
T = 262.419455020472
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.167206 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.656993 s ] [ CPU TIME: 951.171918 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.167210 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.685930 s ] [ CPU TIME: 954.847918 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.167210 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.690726 s ] [ CPU TIME: 955.450198 s ] <<<<< ..
Starting slaves
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.167217 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.684963 s ] [ CPU TIME: 1026.000520 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.168472 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.858615 s ] [ CPU TIME: 1048.198676 s ] <<<<< ..
* Energy of state 1 -262.7376107139967
* S^2 of state 1 0.2885670717860853E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.168610 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.872520 s ] [ CPU TIME: 1110.819026 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 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 2.168610 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.872999 s ] [ CPU TIME: 1110.881935 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7376107139967
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.426553538399168
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3434883125604803E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.73761071
# PT2 -0.96082746 0.00000000
# rPT2 -0.67353060 0.00000000
#
# E+PT2 -263.69843817 0.00000000
# E+rPT2 -263.41114131 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.885670717860853E-002
E = -262.737610713997
Variance = 2.70712492916950 +/- 0.000000000000000E+000
PT norm = 0.653110663210430 +/- 0.000000000000000E+000
PT2 = -0.960827458968809 +/- 0.000000000000000E+000
rPT2 = -0.673530598821421 +/- 0.000000000000000E+000
E+PT2 = -263.698438172965 +/- 0.000000000000000E+000
E+rPT2 = -263.411141312818 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1031.87493889805
Vee = 297.458606253938
Vecp = 0.000000000000000E+000
T = 262.427181709671
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6782 -266.16821542
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.390278 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.129765 s ] [ CPU TIME: 1324.126553 s ] <<<<< ..
* Energy of state 1 -262.7507992762122
* S^2 of state 1 0.1292032120690290E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.390320 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.122425 s ] [ CPU TIME: 1394.035766 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 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 2.390320 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.122851 s ] [ CPU TIME: 1394.093894 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7507992762122
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.393229193662087
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5266438941919281E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.75079928
# PT2 -0.93095141 0.00000000
# rPT2 -0.66819688 0.00000000
#
# E+PT2 -263.68175068 0.00000000
# E+rPT2 -263.41899616 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.292032120690290E-002
E = -262.750799276212
Variance = 2.68302916461350 +/- 0.000000000000000E+000
PT norm = 0.627079894161890 +/- 0.000000000000000E+000
PT2 = -0.930951406577592 +/- 0.000000000000000E+000
rPT2 = -0.668196884484308 +/- 0.000000000000000E+000
E+PT2 = -263.681750682790 +/- 0.000000000000000E+000
E+rPT2 = -263.418996160697 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1031.84805895772
Vee = 297.411485598593
Vecp = 0.000000000000000E+000
T = 262.434233862477
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6735 -264.40303553
-0.6782 -265.20749286
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.392841 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.179330 s ] [ CPU TIME: 1469.873341 s ] <<<<< ..
* Energy of state 1 -262.7636515398474
* S^2 of state 1 0.1053888451042426E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.392948 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.740577 s ] [ CPU TIME: 1526.634564 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 11
* Number of unique alpha determinants 11
.. >>>>> [ RES MEM : 2.392948 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.741017 s ] [ CPU TIME: 1526.695031 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7636515398474
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.369219301629586
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7039541339604646E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76365154
# PT2 -0.90403652 0.00000000
# rPT2 -0.66025692 0.00000000
#
# E+PT2 -263.66768806 0.00000000
# E+rPT2 -263.42390846 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.053888451042426E-002
E = -262.763651539847
Variance = 2.65715326842418 +/- 0.000000000000000E+000
PT norm = 0.607634184052861 +/- 0.000000000000000E+000
PT2 = -0.904036523618394 +/- 0.000000000000000E+000
rPT2 = -0.660256923447141 +/- 0.000000000000000E+000
E+PT2 = -263.667688063466 +/- 0.000000000000000E+000
E+rPT2 = -263.423908463295 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1031.82310530489
Vee = 297.366345337641
Vecp = 0.000000000000000E+000
T = 262.441568206957
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6682 -263.83239684
-0.6735 -264.04217502
-0.6782 -264.52742336
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.393826 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.758297 s ] [ CPU TIME: 1613.803839 s ] <<<<< ..
* Energy of state 1 -262.7742214792601
* S^2 of state 1 0.5696225018316306E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.393913 GB ] [ VIRT MEM : 13.749245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.635396 s ] [ CPU TIME: 1689.777449 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 21
.. >>>>> [ RES MEM : 2.393913 GB ] [ VIRT MEM : 13.749245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.635822 s ] [ CPU TIME: 1689.834217 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7742214792601
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.354123937206586
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8500810581967209E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.77422148
# PT2 -0.88280226 0.00000000
# rPT2 -0.65193609 0.00000000
#
# E+PT2 -263.65702374 0.00000000
# E+rPT2 -263.42615756 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.696225018316306E-003
E = -262.774221479260
Variance = 2.62986786874125 +/- 0.000000000000000E+000
PT norm = 0.595083134701855 +/- 0.000000000000000E+000
PT2 = -0.882802258725491 +/- 0.000000000000000E+000
rPT2 = -0.651936085367945 +/- 0.000000000000000E+000
E+PT2 = -263.657023737986 +/- 0.000000000000000E+000
E+rPT2 = -263.426157564628 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1031.88925606669
Vee = 297.385948263373
Vecp = 0.000000000000000E+000
T = 262.477546103615
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6603 -263.60237423
-0.6682 -263.71285083
-0.6735 -263.86114629
-0.6782 -264.18482615
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.395050 GB ] [ VIRT MEM : 13.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.213620 s ] [ CPU TIME: 1822.447005 s ] <<<<< ..
* Energy of state 1 -262.7845208149422
* S^2 of state 1 0.9717392666699612E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.395115 GB ] [ VIRT MEM : 13.907528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.522035 s ] [ CPU TIME: 1851.544528 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 37
* Number of unique alpha determinants 38
.. >>>>> [ RES MEM : 2.395115 GB ] [ VIRT MEM : 13.907528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.522974 s ] [ CPU TIME: 1851.670928 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7845208149422
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.340830990153457
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9909315525783023E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78452081
# PT2 -0.86389417 0.00000000
# rPT2 -0.64429759 0.00000000
#
# E+PT2 -263.64841499 0.00000000
# E+rPT2 -263.42881840 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 9.717392666699612E-003
E = -262.784520814942
Variance = 2.60521634529356 +/- 0.000000000000000E+000
PT norm = 0.583807322798761 +/- 0.000000000000000E+000
PT2 = -0.863894172401401 +/- 0.000000000000000E+000
rPT2 = -0.644297587649379 +/- 0.000000000000000E+000
E+PT2 = -263.648414987344 +/- 0.000000000000000E+000
E+rPT2 = -263.428818402592 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1031.92681376953
Vee = 297.393183723083
Vecp = 0.000000000000000E+000
T = 262.497569011059
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6519 -263.65325671
-0.6603 -263.62657313
-0.6682 -263.68449556
-0.6735 -263.78847173
-0.6782 -264.02195737
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.400505 GB ] [ VIRT MEM : 14.085415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.969469 s ] [ CPU TIME: 2005.164974 s ] <<<<< ..
* Energy of state 1 -262.7988643127735
* S^2 of state 1 0.1229665258692068E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.400509 GB ] [ VIRT MEM : 14.085415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.161766 s ] [ CPU TIME: 2137.341493 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 64
* Number of unique alpha determinants 63
.. >>>>> [ RES MEM : 2.400509 GB ] [ VIRT MEM : 14.085415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.162424 s ] [ CPU TIME: 2137.429464 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7988643127735
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.322261848811345
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1184350602512717
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.79886431
# PT2 -0.83866742 0.00000000
# rPT2 -0.63426728 0.00000000
#
# E+PT2 -263.63753174 0.00000000
# E+rPT2 -263.43313159 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.229665258692068E-002
E = -262.798864312774
Variance = 2.57028677798042 +/- 0.000000000000000E+000
PT norm = 0.567681115426033 +/- 0.000000000000000E+000
PT2 = -0.838667423252488 +/- 0.000000000000000E+000
rPT2 = -0.634267277700263 +/- 0.000000000000000E+000
E+PT2 = -263.637531736026 +/- 0.000000000000000E+000
E+rPT2 = -263.433131590474 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1031.89366276151
Vee = 297.348016314987
Vecp = 0.000000000000000E+000
T = 262.495241913308
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6443 -263.70587630
-0.6519 -263.68452105
-0.6603 -263.65861575
-0.6682 -263.68418633
-0.6735 -263.75293454
-0.6782 -263.91973620
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.406811 GB ] [ VIRT MEM : 14.302792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.631204 s ] [ CPU TIME: 2288.060887 s ] <<<<< ..
* Energy of state 1 -262.8192059483758
* S^2 of state 1 0.2075729945690457E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.406841 GB ] [ VIRT MEM : 14.302792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.022750 s ] [ CPU TIME: 2326.617035 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 123
* Number of unique alpha determinants 123
.. >>>>> [ RES MEM : 2.406841 GB ] [ VIRT MEM : 14.302792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.023422 s ] [ CPU TIME: 2326.707637 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8192059483758
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.300265126746422
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1456355608275077
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.81920595
# PT2 -0.80515379 0.00000000
# rPT2 -0.61922278 0.00000000
#
# E+PT2 -263.62435974 0.00000000
# E+rPT2 -263.43842873 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.075729945690457E-002
E = -262.819205948376
Variance = 2.52463253747326 +/- 0.000000000000000E+000
PT norm = 0.547964530555055 +/- 0.000000000000000E+000
PT2 = -0.805153792445516 +/- 0.000000000000000E+000
rPT2 = -0.619222784556412 +/- 0.000000000000000E+000
E+PT2 = -263.624359740821 +/- 0.000000000000000E+000
E+rPT2 = -263.438428732932 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1031.87940864068
Vee = 297.304712095062
Vecp = 0.000000000000000E+000
T = 262.503950376799
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6343 -263.65645610
-0.6443 -263.67435603
-0.6519 -263.67340163
-0.6603 -263.66283383
-0.6682 -263.67673560
-0.6735 -263.72115838
-0.6782 -263.83528808
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.421253 GB ] [ VIRT MEM : 14.857937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.634052 s ] [ CPU TIME: 2608.578141 s ] <<<<< ..
* Energy of state 1 -262.8472000129300
* S^2 of state 1 0.2582093793944387E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.421265 GB ] [ VIRT MEM : 14.857937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.290880 s ] [ CPU TIME: 2650.471497 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 218
* Number of unique alpha determinants 218
.. >>>>> [ RES MEM : 2.421265 GB ] [ VIRT MEM : 14.857937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.291811 s ] [ CPU TIME: 2650.592563 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8472000129300
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.273267968329317
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1825142524910600
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84720001
# PT2 -0.76161950 0.00000000
# rPT2 -0.59816120 0.00000000
#
# E+PT2 -263.60881951 0.00000000
# E+rPT2 -263.44536121 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.582093793944387E-002
E = -262.847200012930
Variance = 2.46036430929871 +/- 0.000000000000000E+000
PT norm = 0.522750388167543 +/- 0.000000000000000E+000
PT2 = -0.761619495484849 +/- 0.000000000000000E+000
rPT2 = -0.598161199707385 +/- 0.000000000000000E+000
E+PT2 = -263.608819508415 +/- 0.000000000000000E+000
E+rPT2 = -263.445361212637 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1031.96646347011
Vee = 297.313259397738
Vecp = 0.000000000000000E+000
T = 262.554463838996
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6192 -263.64224765
-0.6343 -263.64765478
-0.6443 -263.65789233
-0.6519 -263.66057166
-0.6603 -263.65724394
-0.6682 -263.66612543
-0.6735 -263.69450479
=========== ===================
* Number of unique alpha determinants 356
* Number of unique beta determinants 355
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.421936 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.368554 s ] [ CPU TIME: 2896.015371 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.369681 s ] [ CPU TIME: 2896.163195 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.387135 s ] [ CPU TIME: 2898.380108 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.408778 s ] [ CPU TIME: 2901.128741 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.510819 s ] [ CPU TIME: 2914.086085 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.511131 s ] [ CPU TIME: 2914.126038 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) 0.3805089741945267E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.8472000129 0.025821 0.193E-01
1 -262.8843425197 0.031276 0.275E-03
2 -262.8846110076 0.032101 0.626E-05
3 -262.8846200551 0.032068 0.221E-06
4 -262.8846203659 0.032046 0.610E-08
5 -262.8846203747 0.032041 0.150E-09
6 -262.8846203749 0.032041 0.337E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.423325 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.531161 s ] [ CPU TIME: 2916.683883 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.423325 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.531440 s ] [ CPU TIME: 2916.722008 s ] <<<<< ..
* Energy of state 1 -262.8846203748809
* S^2 of state 1 0.3204080564037614E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.423389 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.972002 s ] [ CPU TIME: 2972.286591 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 56
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.423470 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.019047 s ] [ CPU TIME: 2978.306109 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8846203748809
.. >>>>> [ RES MEM : 2.423481 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.059184 s ] [ CPU TIME: 2983.443346 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 56
.. >>>>> [ RES MEM : 2.423481 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.105875 s ] [ CPU TIME: 2989.416754 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) 0.3493659049272537E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.593673 0.287E-03 2.375925 0.486E-03 0.243399 0.145E-03 1.6497
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.243204206126462
-------
.. >>>>> [ RES MEM : 2.443733 GB ] [ VIRT MEM : 14.887222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.406824 s ] [ CPU TIME: 3259.526611 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 56
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.443733 GB ] [ VIRT MEM : 14.887222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.465973 s ] [ CPU TIME: 3267.153227 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2307705763086853
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.88462037
# PT2 -0.70848666 0.00027864
# rPT2 -0.56988760 0.00022413
#
# E+PT2 -263.59310704 0.00027864
# E+rPT2 -263.45450798 0.00022413
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.204080564037614E-002
E = -262.884620374881
Variance = 2.37442949120285 +/- 9.524533329287281E-004
PT norm = 0.493157384742906 +/- 1.004784691052457E-004
PT2 = -0.708486662388087 +/- 2.786429305232320E-004
rPT2 = -0.569887600843604 +/- 2.241328730630820E-004
E+PT2 = -263.593107037269 +/- 2.786429305232320E-004
E+rPT2 = -263.454507975725 +/- 2.241328730630820E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.13365773862
Vee = 297.370261638369
Vecp = 0.000000000000000E+000
T = 262.627235504932
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5982 -263.63887173
-0.6192 -263.64018792
-0.6343 -263.64323648
-0.6443 -263.64923791
-0.6519 -263.65190202
-0.6603 -263.65117312
-0.6682 -263.65706051
=========== ===================
* Number of unique alpha determinants 622
* Number of unique beta determinants 621
.. >>>>> [ RES MEM : 2.445107 GB ] [ VIRT MEM : 14.887222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.029283 s ] [ CPU TIME: 3364.261055 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) 0.6994213908910751E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.8846203749 0.032041 0.222E-01
1 -262.9310254788 0.038035 0.851E-03
2 -262.9314393114 0.037660 0.239E-04
3 -262.9314658159 0.037900 0.549E-06
4 -262.9314666246 0.037885 0.120E-07
5 -262.9314666440 0.037884 0.314E-09
6 -262.9314666445 0.037883 0.104E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.446674 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.055194 s ] [ CPU TIME: 3367.575219 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.446674 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.055476 s ] [ CPU TIME: 3367.615052 s ] <<<<< ..
* Energy of state 1 -262.9314666444544
* S^2 of state 1 0.3788318572788068E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.446857 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.966065 s ] [ CPU TIME: 3442.857211 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.446972 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.017561 s ] [ CPU TIME: 3449.448942 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9314666444544
.. >>>>> [ RES MEM : 2.447041 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.056794 s ] [ CPU TIME: 3454.470769 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
.. >>>>> [ RES MEM : 2.447041 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.102092 s ] [ CPU TIME: 3460.264654 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) 0.5949070006608963E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.575845 0.117E-02 2.257056 0.411E-02 0.210021 0.311E-03 2.5716
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.210141400738131
-------
.. >>>>> [ RES MEM : 2.491154 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.522897 s ] [ CPU TIME: 3853.051628 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.491154 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.568496 s ] [ CPU TIME: 3858.887465 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2901418626840562
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.93146664
# PT2 -0.64488574 0.00037734
# rPT2 -0.53290114 0.00031181
#
# E+PT2 -263.57635238 0.00037734
# E+rPT2 -263.46436779 0.00031181
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.788318572788068E-002
E = -262.931466644454
Variance = 2.25967251858540 +/- 1.492726227672541E-003
PT norm = 0.458411824387342 +/- 1.174160176396800E-004
PT2 = -0.644885737964215 +/- 3.773394372376095E-004
rPT2 = -0.532901144916506 +/- 3.118143359176454E-004
E+PT2 = -263.576352382419 +/- 3.773394372376095E-004
E+rPT2 = -263.464367789371 +/- 3.118143359176454E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.16553883901
Vee = 297.315323244779
Vecp = 0.000000000000000E+000
T = 262.667208729335
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5699 -263.60642806
-0.5982 -263.61917467
-0.6192 -263.62521498
-0.6343 -263.62974265
-0.6443 -263.63493702
-0.6519 -263.63800979
-0.6603 -263.63894065
=========== ===================
* Number of unique alpha determinants 1085
* Number of unique beta determinants 1085
.. >>>>> [ RES MEM : 2.494915 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.092131 s ] [ CPU TIME: 3925.577405 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) 0.1301028579473495E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9314666445 0.037883 0.246E-01
1 -262.9888857026 0.042401 0.567E-03
2 -262.9892973619 0.041841 0.119E-04
3 -262.9893135216 0.041875 0.457E-06
4 -262.9893141653 0.041867 0.144E-07
5 -262.9893141880 0.041867 0.418E-09
6 -262.9893141886 0.041867 0.983E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.498890 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.144009 s ] [ CPU TIME: 3932.203159 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.498890 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.144312 s ] [ CPU TIME: 3932.247019 s ] <<<<< ..
* Energy of state 1 -262.9893141886116
* S^2 of state 1 0.4186700199065163E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.499256 GB ] [ VIRT MEM : 14.939533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.569423 s ] [ CPU TIME: 3982.377445 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.499256 GB ] [ VIRT MEM : 14.939533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.611074 s ] [ CPU TIME: 3982.644967 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9893141886116
.. >>>>> [ RES MEM : 2.499256 GB ] [ VIRT MEM : 14.939533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.652014 s ] [ CPU TIME: 3987.881895 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
.. >>>>> [ RES MEM : 2.499256 GB ] [ VIRT MEM : 14.939533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.695596 s ] [ CPU TIME: 3993.462493 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) 0.1085984423756599
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.563131 0.312E-03 2.119843 0.654E-03 0.176103 0.104E-03 4.6696
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.176022575477119
-------
.. >>>>> [ RES MEM : 2.600864 GB ] [ VIRT MEM : 15.033516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.251102 s ] [ CPU TIME: 4693.209849 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 88
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.600864 GB ] [ VIRT MEM : 15.033516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.294474 s ] [ CPU TIME: 4698.762747 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3611278440442402
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.98931419
# PT2 -0.57351474 0.00025621
# rPT2 -0.48767324 0.00021786
#
# E+PT2 -263.56282893 0.00025621
# E+rPT2 -263.47698743 0.00021786
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.186700199065163E-002
E = -262.989314188612
Variance = 2.11847496173753 +/- 1.207704809298746E-003
PT norm = 0.419550444496391 +/- 7.985786124139255E-005
PT2 = -0.573514742016766 +/- 2.562075921799011E-004
rPT2 = -0.487673241973342 +/- 2.178594165813154E-004
E+PT2 = -263.562828930628 +/- 2.562075921799011E-004
E+rPT2 = -263.476987430585 +/- 2.178594165813154E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.14199934192
Vee = 297.204173589331
Vecp = 0.000000000000000E+000
T = 262.696971343530
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5329 -263.61305965
-0.5699 -263.61035380
-0.5982 -263.61538534
-0.6192 -263.61936180
-0.6343 -263.62278934
-0.6443 -263.62659884
-0.6519 -263.62916278
=========== ===================
* Number of unique alpha determinants 1839
* Number of unique beta determinants 1839
.. >>>>> [ RES MEM : 2.604511 GB ] [ VIRT MEM : 15.033516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.953233 s ] [ CPU TIME: 4782.591201 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) 0.2413961291313171E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9893141886 0.041867 0.269E-01
1 -263.0564318132 0.046558 0.123E-02
2 -263.0571092225 0.045460 0.270E-04
3 -263.0571459275 0.045529 0.921E-06
4 -263.0571472596 0.045512 0.335E-07
5 -263.0571473107 0.045512 0.137E-08
6 -263.0571473127 0.045513 0.443E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.612129 GB ] [ VIRT MEM : 15.045757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.070991 s ] [ CPU TIME: 4797.624224 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.609840 GB ] [ VIRT MEM : 15.040863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.071686 s ] [ CPU TIME: 4797.718525 s ] <<<<< ..
* Energy of state 1 -263.0571473126906
* S^2 of state 1 0.4551263883844024E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.604412 GB ] [ VIRT MEM : 15.037903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.610812 s ] [ CPU TIME: 4856.325992 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.604412 GB ] [ VIRT MEM : 15.037903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.655231 s ] [ CPU TIME: 4862.011125 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.0571473126906
.. >>>>> [ RES MEM : 2.604359 GB ] [ VIRT MEM : 15.037727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.696909 s ] [ CPU TIME: 4867.346778 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.600666 GB ] [ VIRT MEM : 15.033993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.739993 s ] [ CPU TIME: 4872.857085 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10747
* Number of fragmented tasks 507
* Number of threads for PT2 128
* Memory (Gb) 0.2068796485662460
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.551552 0.194E-02 1.945827 0.702E-02 0.141169 0.630E-03 4.9490
18 -263.551948 0.440E-03 1.948586 0.233E-02 0.141233 0.107E-03 6.0975
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.141235570564322
-------
.. >>>>> [ RES MEM : 2.830437 GB ] [ VIRT MEM : 15.264961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.762629 s ] [ CPU TIME: 5738.513318 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.830498 GB ] [ VIRT MEM : 15.264961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.831730 s ] [ CPU TIME: 5747.359032 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4420428945066062
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.05714731
# PT2 -0.49480206 0.00036458
# rPT2 -0.43356698 0.00031946
#
# E+PT2 -263.55194938 0.00036458
# E+rPT2 -263.49071430 0.00031946
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.551263883844024E-002
E = -263.057147312691
Variance = 1.94860285958751 +/- 2.004276842162093E-003
PT norm = 0.375813212333364 +/- 1.193745541254325E-004
PT2 = -0.494802064870106 +/- 3.645814294737931E-004
rPT2 = -0.433566984444267 +/- 3.194620277157270E-004
E+PT2 = -263.551949377561 +/- 3.645814294737931E-004
E+rPT2 = -263.490714297135 +/- 3.194620277157270E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.12501265870
Vee = 297.088568051977
Vecp = 0.000000000000000E+000
T = 262.727757073595
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4877 -263.60071111
-0.5329 -263.60573678
-0.5699 -263.60656547
-0.5982 -263.61007420
-0.6192 -263.61318442
-0.6343 -263.61595708
-0.6443 -263.61889976
=========== ===================
* Number of unique alpha determinants 3148
* Number of unique beta determinants 3148
.. >>>>> [ RES MEM : 2.837753 GB ] [ VIRT MEM : 15.261051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.198976 s ] [ CPU TIME: 5794.171647 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) 0.4535372927784920E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.0571473127 0.045513 0.271E-01
1 -263.1334744307 0.045590 0.111E-02
2 -263.1341941289 0.044371 0.305E-04
3 -263.1342365097 0.044512 0.896E-06
4 -263.1342379895 0.044504 0.325E-07
5 -263.1342380463 0.044504 0.132E-08
6 -263.1342380486 0.044504 0.501E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.851177 GB ] [ VIRT MEM : 15.287437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.395174 s ] [ CPU TIME: 5819.238882 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.848846 GB ] [ VIRT MEM : 15.282543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.395903 s ] [ CPU TIME: 5819.338244 s ] <<<<< ..
* Energy of state 1 -263.1342380485556
* S^2 of state 1 0.4450396839811774E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.850624 GB ] [ VIRT MEM : 15.287407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.180009 s ] [ CPU TIME: 5901.185530 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.850624 GB ] [ VIRT MEM : 15.287407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.226628 s ] [ CPU TIME: 5907.150485 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.1342380485556
.. >>>>> [ RES MEM : 2.852135 GB ] [ VIRT MEM : 15.287231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.271776 s ] [ CPU TIME: 5912.927707 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.848495 GB ] [ VIRT MEM : 15.283497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.314521 s ] [ CPU TIME: 5918.398026 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21978
* Number of fragmented tasks 749
* Number of threads for PT2 128
* Memory (Gb) 0.4033750280737877
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.546100 0.193E-02 1.739726 0.120E-01 0.108792 0.352E-03 6.8679
19 -263.546207 0.617E-03 1.742379 0.288E-02 0.108676 0.157E-03 8.2503
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.108664143512184
-------
.. >>>>> [ RES MEM : 3.267212 GB ] [ VIRT MEM : 15.692322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.566979 s ] [ CPU TIME: 7178.311226 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.267212 GB ] [ VIRT MEM : 15.692322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.609478 s ] [ CPU TIME: 7183.753212 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5308907829522582
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.13423805
# PT2 -0.41202429 0.00053671
# rPT2 -0.37164031 0.00048410
#
# E+PT2 -263.54626234 0.00053671
# E+rPT2 -263.50587836 0.00048410
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.450396839811774E-002
E = -263.134238048556
Variance = 1.74321819749843 +/- 2.593365950909616E-003
PT norm = 0.329642447982938 +/- 2.032899258462891E-004
PT2 = -0.412024290362630 +/- 5.367082833452572E-004
rPT2 = -0.371640313952394 +/- 4.841035822129111E-004
E+PT2 = -263.546262338918 +/- 5.367082833452572E-004
E+rPT2 = -263.505878362508 +/- 4.841035822129111E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.11550556957
Vee = 296.970148583737
Vecp = 0.000000000000000E+000
T = 262.759578716836
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4336 -263.59688242
-0.4877 -263.59845525
-0.5329 -263.60158129
-0.5699 -263.60294177
-0.5982 -263.60556326
-0.6192 -263.60799969
-0.6343 -263.61021539
=========== ===================
* Number of unique alpha determinants 5513
* Number of unique beta determinants 5513
.. >>>>> [ RES MEM : 3.270378 GB ] [ VIRT MEM : 15.692322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.899234 s ] [ CPU TIME: 7220.777260 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) 0.8645398169755936E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1342380486 0.044504 0.259E-01
1 -263.2155610144 0.039910 0.107E-02
2 -263.2163406840 0.038754 0.357E-04
3 -263.2163948304 0.038858 0.861E-06
4 -263.2163963845 0.038834 0.312E-07
5 -263.2163964416 0.038831 0.102E-08
6 -263.2163964436 0.038830 0.374E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.298176 GB ] [ VIRT MEM : 15.746044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.305570 s ] [ CPU TIME: 7272.766628 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.288525 GB ] [ VIRT MEM : 15.724556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.307322 s ] [ CPU TIME: 7272.995436 s ] <<<<< ..
* Energy of state 1 -263.2163964435648
* S^2 of state 1 0.3883035495390548E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.269951 GB ] [ VIRT MEM : 15.704975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.339211 s ] [ CPU TIME: 7370.278651 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.269951 GB ] [ VIRT MEM : 15.704975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.389094 s ] [ CPU TIME: 7376.661045 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.2163964435648
.. >>>>> [ RES MEM : 3.270866 GB ] [ VIRT MEM : 15.704975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.434479 s ] [ CPU TIME: 7382.469810 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.270866 GB ] [ VIRT MEM : 15.704975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.476750 s ] [ CPU TIME: 7387.880004 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 58301
* Number of fragmented tasks 14092
* Number of threads for PT2 128
* Memory (Gb) 0.7963657870888710
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.545606 0.540E-03 1.505191 0.262E-02 0.079753 0.711E-04 8.4477
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.969774282051219E-002
-------
.. >>>>> [ RES MEM : 3.802799 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.171318 s ] [ CPU TIME: 8571.938688 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.802799 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.216044 s ] [ CPU TIME: 8577.661232 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6223078061346540
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.21639644
# PT2 -0.32944396 0.00061447
# rPT2 -0.30512609 0.00056912
#
# E+PT2 -263.54584040 0.00061447
# E+rPT2 -263.52152254 0.00056912
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.883035495390548E-002
E = -263.216396443565
Variance = 1.50884720194260 +/- 3.963733726495601E-003
PT norm = 0.282307886571580 +/- 2.817875469426776E-004
PT2 = -0.329443955003185 +/- 6.144729434692242E-004
rPT2 = -0.305126094033107 +/- 5.691157062753752E-004
E+PT2 = -263.545840398568 +/- 6.144729434692242E-004
E+rPT2 = -263.521522537598 +/- 5.691157062753752E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.15400503819
Vee = 296.865206400368
Vecp = 0.000000000000000E+000
T = 262.820861973810
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3716 -263.59328834
-0.4336 -263.59479316
-0.4877 -263.59620348
-0.5329 -263.59842450
-0.5699 -263.59975744
-0.5982 -263.60177582
-0.6192 -263.60369310
=========== ===================
* Number of unique alpha determinants 10411
* Number of unique beta determinants 10411
.. >>>>> [ RES MEM : 3.808971 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.209922 s ] [ CPU TIME: 8709.702909 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) 0.1695363074541092
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2163964436 0.038830 0.227E-01
1 -263.2963452833 0.028807 0.937E-03
2 -263.2971140761 0.027831 0.297E-04
3 -263.2971603720 0.027751 0.966E-06
4 -263.2971621462 0.027724 0.339E-07
5 -263.2971622100 0.027720 0.129E-08
6 -263.2971622124 0.027720 0.534E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.876518 GB ] [ VIRT MEM : 16.325085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.737278 s ] [ CPU TIME: 8904.733370 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.847214 GB ] [ VIRT MEM : 16.260624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.741528 s ] [ CPU TIME: 8905.280713 s ] <<<<< ..
* Energy of state 1 -263.2971622124159
* S^2 of state 1 0.2771995323989767E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.806133 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.623708 s ] [ CPU TIME: 8999.572622 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.807499 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.680410 s ] [ CPU TIME: 9006.829346 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.2971622124159
.. >>>>> [ RES MEM : 3.822144 GB ] [ VIRT MEM : 16.231174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.735563 s ] [ CPU TIME: 9013.888179 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.822144 GB ] [ VIRT MEM : 16.231174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.778404 s ] [ CPU TIME: 9019.370740 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 138264
* Number of fragmented tasks 23618
* Number of threads for PT2 128
* Memory (Gb) 1.582347305119038
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.548154 0.326E-03 1.254397 0.878E-02 0.055393 0.103E-03 8.8799
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.571507773904265E-002
-------
.. >>>>> [ RES MEM : 4.866989 GB ] [ VIRT MEM : 17.324684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.315647 s ] [ CPU TIME: 10281.330006 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.866989 GB ] [ VIRT MEM : 17.324684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.396246 s ] [ CPU TIME: 10291.713837 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7093312168821686
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.29716221
# PT2 -0.25243171 0.00103654
# rPT2 -0.23910970 0.00098184
#
# E+PT2 -263.54959392 0.00103654
# E+rPT2 -263.53627191 0.00098184
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.771995323989767E-002
E = -263.297162212416
Variance = 1.25997633749019 +/- 6.487673074332969E-003
PT norm = 0.236040415478033 +/- 4.900695485399460E-004
PT2 = -0.252431710681494 +/- 1.036542718088444E-003
rPT2 = -0.239109695413379 +/- 9.818394564453325E-004
E+PT2 = -263.549593923097 +/- 1.036542718088444E-003
E+rPT2 = -263.536271907829 +/- 9.818394564453325E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.21736270998
Vee = 296.779777732994
Vecp = 0.000000000000000E+000
T = 262.888882544125
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3051 -263.58969375
-0.3716 -263.59123983
-0.4336 -263.59264400
-0.4877 -263.59393232
-0.5329 -263.59566054
-0.5699 -263.59686764
-0.5982 -263.59847348
=========== ===================
* Number of unique alpha determinants 20811
* Number of unique beta determinants 20813
.. >>>>> [ RES MEM : 4.892555 GB ] [ VIRT MEM : 17.325745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.248023 s ] [ CPU TIME: 10504.914504 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) 0.3388818129897118
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2971622124 0.027720 0.173E-01
1 -263.3646548637 0.015271 0.648E-03
2 -263.3652445174 0.014697 0.318E-04
3 -263.3653002053 0.014645 0.680E-06
4 -263.3653017904 0.014622 0.301E-07
5 -263.3653018531 0.014617 0.109E-08
6 -263.3653018555 0.014617 0.391E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.023750 GB ] [ VIRT MEM : 17.540600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.026745 s ] [ CPU TIME: 11205.534048 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.887150 GB ] [ VIRT MEM : 17.325745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.042098 s ] [ CPU TIME: 11207.510467 s ] <<<<< ..
* Energy of state 1 -263.3653018555192
* S^2 of state 1 0.1461679263570761E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.877239 GB ] [ VIRT MEM : 17.325745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.737273 s ] [ CPU TIME: 11310.854706 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.878727 GB ] [ VIRT MEM : 17.325745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.806239 s ] [ CPU TIME: 11319.681176 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3653018555192
.. >>>>> [ RES MEM : 4.901333 GB ] [ VIRT MEM : 17.347237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.877034 s ] [ CPU TIME: 11328.741671 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.901333 GB ] [ VIRT MEM : 17.347237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.919977 s ] [ CPU TIME: 11334.236041 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 296162
* Number of fragmented tasks 35757
* Number of threads for PT2 128
* Memory (Gb) 3.154310341179371
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.559316 0.317E-02 1.063250 0.137E-01 0.038782 0.741E-03 8.3507
13 -263.558004 0.683E-03 1.055147 0.369E-02 0.038594 0.160E-03 9.7647
15 -263.558260 0.619E-03 1.056320 0.333E-02 0.038653 0.144E-03 12.3102
20 -263.558655 0.694E-03 1.057519 0.465E-02 0.038768 0.141E-03 13.5639
23 -263.558467 0.662E-03 1.055545 0.431E-02 0.038771 0.138E-03 15.1939
26 -263.558488 0.671E-03 1.055772 0.410E-02 0.038772 0.139E-03 16.4379
28 -263.558761 0.651E-03 1.057893 0.409E-02 0.038805 0.131E-03 17.5842
30 -263.558789 0.615E-03 1.057875 0.385E-02 0.038824 0.125E-03 19.3020
31 -263.558766 0.595E-03 1.057577 0.373E-02 0.038819 0.121E-03 20.3352
34 -263.558801 0.541E-03 1.058549 0.338E-02 0.038791 0.110E-03 21.3464
37 -263.558961 0.522E-03 1.059244 0.322E-02 0.038824 0.107E-03 22.6004
39 -263.559096 0.506E-03 1.061072 0.333E-02 0.038827 0.102E-03 23.6822
41 -263.558994 0.520E-03 1.059998 0.341E-02 0.038824 0.101E-03 24.8657
44 -263.558934 0.489E-03 1.059956 0.320E-02 0.038808 0.951E-04 25.9558
46 -263.558884 0.484E-03 1.059657 0.315E-02 0.038796 0.937E-04 27.4550
50 -263.558950 0.448E-03 1.059704 0.290E-02 0.038823 0.891E-04 28.6412
53 -263.558996 0.424E-03 1.060528 0.276E-02 0.038821 0.838E-04 29.7663
55 -263.558909 0.414E-03 1.060276 0.267E-02 0.038796 0.826E-04 30.7947
59 -263.558672 0.429E-03 1.058956 0.273E-02 0.038753 0.835E-04 31.8176
63 -263.558429 0.409E-03 1.057585 0.270E-02 0.038704 0.769E-04 33.4263
68 -263.558437 0.387E-03 1.057223 0.257E-02 0.038714 0.722E-04 34.4302
71 -263.558331 0.376E-03 1.056649 0.248E-02 0.038691 0.706E-04 35.6822
74 -263.558490 0.372E-03 1.058013 0.251E-02 0.038709 0.685E-04 36.6909
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.871576268127751E-002
-------
.. >>>>> [ RES MEM : 6.073429 GB ] [ VIRT MEM : 18.732544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.500497 s ] [ CPU TIME: 16113.502095 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.073429 GB ] [ VIRT MEM : 18.732544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.546016 s ] [ CPU TIME: 16119.325051 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7779655349661211
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.36530186
# PT2 -0.19318372 0.00036732
# rPT2 -0.18598324 0.00035363
#
# E+PT2 -263.55848558 0.00036732
# E+rPT2 -263.55128509 0.00035363
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.461679263570761E-002
E = -263.365301855519
Variance = 1.05774237697241 +/- 2.492248560116059E-003
PT norm = 0.196763214756411 +/- 1.726864208136398E-004
PT2 = -0.193183721532840 +/- 3.673215382115090E-004
rPT2 = -0.185983238604339 +/- 3.536304650497722E-004
E+PT2 = -263.558485577052 +/- 3.673215382115090E-004
E+rPT2 = -263.551285094124 +/- 3.536304650497722E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.29793388533
Vee = 296.729019881244
Vecp = 0.000000000000000E+000
T = 262.952071928127
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2391 -263.60384273
-0.3051 -263.59690845
-0.3716 -263.59533297
-0.4336 -263.59517927
-0.4877 -263.59553821
-0.5329 -263.59646070
-0.5699 -263.59719598
=========== ===================
* Number of unique alpha determinants 44928
* Number of unique beta determinants 44927
.. >>>>> [ RES MEM : 4.636234 GB ] [ VIRT MEM : 17.066914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.715919 s ] [ CPU TIME: 16369.817009 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) 0.6949520446360111
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3653018555 0.014617 0.101E-01
1 -263.4076257153 0.004179 0.229E-03
2 -263.4079253020 0.004008 0.216E-04
3 -263.4079559500 0.003983 0.412E-06
4 -263.4079569968 0.003976 0.190E-07
5 -263.4079570409 0.003974 0.765E-09
6 -263.4079570427 0.003974 0.334E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.381771 GB ] [ VIRT MEM : 16.967865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.387396 s ] [ CPU TIME: 17518.113011 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.108414 GB ] [ VIRT MEM : 16.538166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.411272 s ] [ CPU TIME: 17521.169120 s ] <<<<< ..
* Energy of state 1 -263.4079570426823
* S^2 of state 1 0.3974234089391885E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.086346 GB ] [ VIRT MEM : 16.520397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.611840 s ] [ CPU TIME: 17613.681058 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.078526 GB ] [ VIRT MEM : 16.512577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.743144 s ] [ CPU TIME: 17630.484555 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4079570426823
.. >>>>> [ RES MEM : 4.132519 GB ] [ VIRT MEM : 16.563145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.859797 s ] [ CPU TIME: 17645.417606 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.132519 GB ] [ VIRT MEM : 16.563145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.903243 s ] [ CPU TIME: 17650.978920 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 573404
* Number of fragmented tasks 46220
* Number of threads for PT2 128
* Memory (Gb) 6.298236413300037
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.562969 0.241E-02 0.907269 0.269E-01 0.028840 0.138E-04 12.9060
8 -263.563246 0.102E-02 0.908702 0.954E-02 0.028885 0.134E-03 14.6343
9 -263.563501 0.902E-03 0.909694 0.779E-02 0.028934 0.133E-03 16.5135
11 -263.563853 0.764E-03 0.912095 0.649E-02 0.028993 0.118E-03 18.3945
12 -263.564115 0.746E-03 0.914895 0.657E-02 0.029011 0.109E-03 19.8781
13 -263.564086 0.685E-03 0.914627 0.604E-02 0.029002 0.100E-03 21.2628
14 -263.564346 0.687E-03 0.917515 0.631E-02 0.029016 0.936E-04 22.8940
15 -263.564141 0.672E-03 0.916148 0.603E-02 0.028977 0.954E-04 25.6846
18 -263.564245 0.696E-03 0.915383 0.612E-02 0.029032 0.962E-04 27.1521
19 -263.564396 0.675E-03 0.916529 0.590E-02 0.029060 0.954E-04 28.8594
20 -263.564280 0.634E-03 0.915778 0.561E-02 0.029056 0.839E-04 32.7039
24 -263.563962 0.567E-03 0.912821 0.507E-02 0.029039 0.773E-04 36.0625
27 -263.564150 0.598E-03 0.914476 0.513E-02 0.029041 0.797E-04 38.2440
28 -263.564371 0.618E-03 0.915253 0.500E-02 0.029096 0.948E-04 39.6776
29 -263.564556 0.625E-03 0.916316 0.494E-02 0.029134 0.992E-04 41.6352
30 -263.564647 0.610E-03 0.916622 0.478E-02 0.029155 0.981E-04 43.1519
32 -263.564429 0.605E-03 0.915149 0.467E-02 0.029114 0.979E-04 45.3097
33 -263.564534 0.579E-03 0.915822 0.438E-02 0.029127 0.980E-04 46.3331
34 -263.564694 0.584E-03 0.916656 0.433E-02 0.029158 0.100E-03 47.8139
35 -263.564603 0.574E-03 0.916423 0.421E-02 0.029133 0.101E-03 49.8888
38 -263.564482 0.575E-03 0.915657 0.425E-02 0.029114 0.975E-04 52.7280
41 -263.564510 0.552E-03 0.916347 0.419E-02 0.029104 0.917E-04 57.0516
44 -263.564520 0.515E-03 0.916115 0.392E-02 0.029104 0.855E-04 58.1528
45 -263.564421 0.523E-03 0.915541 0.384E-02 0.029088 0.889E-04 59.3785
47 -263.564369 0.510E-03 0.915024 0.375E-02 0.029081 0.867E-04 60.8825
49 -263.564371 0.495E-03 0.914957 0.360E-02 0.029085 0.856E-04 62.3043
50 -263.564427 0.488E-03 0.915204 0.353E-02 0.029099 0.851E-04 63.7165
52 -263.564487 0.475E-03 0.915619 0.343E-02 0.029108 0.832E-04 65.8236
54 -263.564280 0.483E-03 0.914334 0.344E-02 0.029071 0.842E-04 67.1065
55 -263.564470 0.434E-03 0.915102 0.318E-02 0.029120 0.750E-04 69.1799
60 -263.564501 0.421E-03 0.915592 0.308E-02 0.029119 0.748E-04 70.4802
61 -263.564548 0.416E-03 0.916219 0.309E-02 0.029119 0.736E-04 71.5838
63 -263.564617 0.406E-03 0.916713 0.303E-02 0.029132 0.718E-04 74.0083
68 -263.564491 0.376E-03 0.915869 0.287E-02 0.029104 0.645E-04 75.7717
69 -263.564525 0.372E-03 0.916468 0.289E-02 0.029101 0.636E-04 76.8678
71 -263.564553 0.364E-03 0.916463 0.281E-02 0.029112 0.630E-04 78.5261
74 -263.564612 0.352E-03 0.917196 0.273E-02 0.029112 0.611E-04 80.2675
75 -263.564704 0.360E-03 0.917828 0.277E-02 0.029127 0.622E-04 81.3019
77 -263.564701 0.351E-03 0.917575 0.272E-02 0.029133 0.607E-04 83.0110
78 -263.564697 0.347E-03 0.917678 0.268E-02 0.029129 0.600E-04 85.2859
82 -263.564614 0.328E-03 0.917003 0.253E-02 0.029117 0.583E-04 86.6846
83 -263.564608 0.324E-03 0.917064 0.250E-02 0.029115 0.576E-04 88.7776
87 -263.564659 0.315E-03 0.917538 0.244E-02 0.029122 0.557E-04 90.9127
89 -263.564643 0.310E-03 0.917495 0.238E-02 0.029120 0.552E-04 93.4698
91 -263.564614 0.304E-03 0.917419 0.233E-02 0.029113 0.542E-04 94.9505
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.910919560900867E-002
-------
.. >>>>> [ RES MEM : 4.723629 GB ] [ VIRT MEM : 17.224060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.979584 s ] [ CPU TIME: 29937.214802 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.723629 GB ] [ VIRT MEM : 17.224060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 266.051707 s ] [ CPU TIME: 29946.444515 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8202417314013769
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40795704
# PT2 -0.15658793 0.00029569
# rPT2 -0.15215872 0.00028732
#
# E+PT2 -263.56454498 0.00029569
# E+rPT2 -263.56011576 0.00028732
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.974234089391885E-003
E = -263.407957042682
Variance = 0.916685778080787 +/- 2.270171306831450E-003
PT norm = 0.170614171770720 +/- 1.569393906854388E-004
PT2 = -0.156587933972126 +/- 2.956881190750382E-004
rPT2 = -0.152158716140380 +/- 2.873243386966873E-004
E+PT2 = -263.564544976654 +/- 2.956881190750382E-004
E+rPT2 = -263.560115758823 +/- 2.873243386966873E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.34393503518
Vee = 296.696998612532
Vecp = 0.000000000000000E+000
T = 262.987439159527
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1860 -263.59984027
-0.2391 -263.60213254
-0.3051 -263.59836702
-0.3716 -263.59687246
-0.4336 -263.59644272
-0.4877 -263.59650543
-0.5329 -263.59706892
=========== ===================
* Number of unique alpha determinants 85862
* Number of unique beta determinants 85891
.. >>>>> [ RES MEM : 4.553368 GB ] [ VIRT MEM : 16.857845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.739434 s ] [ CPU TIME: 30396.872244 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) 1.368948504328728
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4079570427 0.003974 0.389E-02
1 -263.4238012952 0.001873 0.214E-03
2 -263.4241576951 0.001949 0.170E-04
3 -263.4242037372 0.002055 0.149E-05
4 -263.4242072449 0.002075 0.123E-06
5 -263.4242075143 0.002076 0.796E-08
6 -263.4242075331 0.002076 0.556E-09
7 -263.4242075344 0.002077 0.416E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.132454 GB ] [ VIRT MEM : 17.708832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.224004 s ] [ CPU TIME: 32778.939206 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.556435 GB ] [ VIRT MEM : 16.849445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.270073 s ] [ CPU TIME: 32784.835273 s ] <<<<< ..
* Energy of state 1 -263.4242075344162
* S^2 of state 1 0.2076601458313931E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.557476 GB ] [ VIRT MEM : 16.849445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294.888968 s ] [ CPU TIME: 32939.423151 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.534985 GB ] [ VIRT MEM : 16.814053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.123812 s ] [ CPU TIME: 32960.747213 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4242075344162
.. >>>>> [ RES MEM : 4.647305 GB ] [ VIRT MEM : 16.919617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.318084 s ] [ CPU TIME: 32985.610954 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.647305 GB ] [ VIRT MEM : 16.919617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.363574 s ] [ CPU TIME: 32991.434997 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 1141648
* Number of fragmented tasks 50976
* Number of threads for PT2 128
* Memory (Gb) 12.58615487515926
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.564236 0.151E-02 0.832615 0.171E-01 0.025368 0.110E-03 25.3139
4 -263.563385 0.138E-02 0.829167 0.121E-01 0.025191 0.207E-03 29.9488
5 -263.564539 0.163E-02 0.836181 0.118E-01 0.025385 0.264E-03 34.0471
6 -263.564720 0.133E-02 0.840456 0.105E-01 0.025314 0.226E-03 39.0775
7 -263.565430 0.134E-02 0.842748 0.915E-02 0.025498 0.270E-03 44.8727
8 -263.565358 0.115E-02 0.842141 0.790E-02 0.025500 0.232E-03 51.9643
9 -263.565736 0.108E-02 0.845706 0.785E-02 0.025517 0.204E-03 57.2868
10 -263.565760 0.965E-03 0.846819 0.709E-02 0.025478 0.187E-03 60.9877
11 -263.566130 0.930E-03 0.849524 0.716E-02 0.025546 0.169E-03 63.6843
12 -263.566475 0.918E-03 0.852980 0.742E-02 0.025580 0.158E-03 69.5024
13 -263.566297 0.862E-03 0.850271 0.735E-02 0.025595 0.146E-03 75.3409
14 -263.566682 0.889E-03 0.851948 0.700E-02 0.025692 0.168E-03 80.4098
15 -263.566826 0.839E-03 0.852031 0.651E-02 0.025746 0.165E-03 88.2812
17 -263.567289 0.804E-03 0.854219 0.595E-02 0.025836 0.162E-03 89.7646
18 -263.567212 0.761E-03 0.854280 0.560E-02 0.025804 0.156E-03 95.8657
19 -263.567283 0.723E-03 0.854606 0.531E-02 0.025820 0.149E-03 101.1002
20 -263.567472 0.712E-03 0.856243 0.530E-02 0.025832 0.141E-03 107.0410
21 -263.567263 0.709E-03 0.855109 0.516E-02 0.025792 0.140E-03 108.3656
22 -263.567197 0.664E-03 0.855208 0.485E-02 0.025754 0.126E-03 114.5815
23 -263.567291 0.641E-03 0.856318 0.476E-02 0.025755 0.120E-03 116.4044
24 -263.567402 0.623E-03 0.857000 0.461E-02 0.025770 0.116E-03 122.1645
25 -263.567394 0.598E-03 0.857457 0.444E-02 0.025753 0.113E-03 125.9236
26 -263.567387 0.574E-03 0.857900 0.429E-02 0.025744 0.109E-03 130.1298
27 -263.567523 0.569E-03 0.859233 0.434E-02 0.025757 0.105E-03 135.3947
28 -263.567641 0.561E-03 0.859944 0.424E-02 0.025778 0.104E-03 138.3412
29 -263.567782 0.560E-03 0.860835 0.419E-02 0.025799 0.102E-03 143.0194
30 -263.567717 0.544E-03 0.860972 0.405E-02 0.025772 0.102E-03 149.0613
31 -263.567641 0.532E-03 0.860458 0.395E-02 0.025760 0.997E-04 152.7666
32 -263.567632 0.515E-03 0.860432 0.382E-02 0.025759 0.965E-04 158.3953
33 -263.567926 0.580E-03 0.862563 0.428E-02 0.025801 0.103E-03 161.4790
34 -263.568024 0.572E-03 0.863434 0.414E-02 0.025805 0.104E-03 167.4357
35 -263.568145 0.569E-03 0.863878 0.404E-02 0.025837 0.106E-03 170.9192
36 -263.567976 0.578E-03 0.862476 0.417E-02 0.025815 0.105E-03 174.5237
37 -263.567891 0.569E-03 0.861942 0.409E-02 0.025800 0.104E-03 177.3316
38 -263.567866 0.554E-03 0.861256 0.404E-02 0.025809 0.101E-03 181.3126
39 -263.567864 0.540E-03 0.861490 0.394E-02 0.025803 0.988E-04 184.1205
40 -263.567881 0.526E-03 0.861632 0.385E-02 0.025802 0.963E-04 187.6233
41 -263.567962 0.520E-03 0.862289 0.381E-02 0.025817 0.950E-04 192.1155
42 -263.568094 0.524E-03 0.863044 0.379E-02 0.025843 0.965E-04 197.4454
43 -263.568140 0.514E-03 0.863531 0.374E-02 0.025849 0.944E-04 203.5670
45 -263.568129 0.500E-03 0.863779 0.367E-02 0.025840 0.911E-04 208.9078
47 -263.567944 0.496E-03 0.862855 0.357E-02 0.025798 0.923E-04 215.0809
48 -263.567991 0.488E-03 0.863818 0.363E-02 0.025793 0.905E-04 218.9894
49 -263.568024 0.479E-03 0.864312 0.359E-02 0.025788 0.887E-04 220.4498
50 -263.567984 0.471E-03 0.864327 0.352E-02 0.025774 0.880E-04 226.3026
51 -263.568041 0.465E-03 0.864865 0.349E-02 0.025780 0.865E-04 231.7321
52 -263.568060 0.457E-03 0.864771 0.342E-02 0.025788 0.852E-04 233.0176
53 -263.567991 0.453E-03 0.864304 0.339E-02 0.025775 0.845E-04 235.8398
54 -263.567954 0.428E-03 0.864698 0.328E-02 0.025750 0.790E-04 241.2186
55 -263.568010 0.424E-03 0.865301 0.328E-02 0.025754 0.777E-04 243.2665
56 -263.567945 0.421E-03 0.865052 0.323E-02 0.025738 0.780E-04 244.4446
58 -263.567942 0.408E-03 0.865151 0.312E-02 0.025734 0.758E-04 249.9738
60 -263.568050 0.404E-03 0.866147 0.310E-02 0.025748 0.743E-04 253.8906
61 -263.568116 0.403E-03 0.866697 0.310E-02 0.025758 0.737E-04 257.3044
62 -263.568223 0.411E-03 0.867513 0.316E-02 0.025771 0.737E-04 259.5771
63 -263.568211 0.404E-03 0.867607 0.311E-02 0.025764 0.728E-04 265.3348
65 -263.568068 0.410E-03 0.866948 0.315E-02 0.025737 0.702E-04 268.0675
67 -263.568040 0.402E-03 0.866497 0.311E-02 0.025737 0.685E-04 270.3522
68 -263.568071 0.397E-03 0.866950 0.310E-02 0.025736 0.675E-04 272.7871
69 -263.568017 0.395E-03 0.866638 0.307E-02 0.025726 0.673E-04 279.8380
71 -263.568026 0.384E-03 0.866897 0.299E-02 0.025723 0.655E-04 282.5806
73 -263.568045 0.376E-03 0.866992 0.291E-02 0.025726 0.641E-04 285.6958
74 -263.568019 0.372E-03 0.866731 0.288E-02 0.025723 0.633E-04 292.5680
76 -263.567991 0.363E-03 0.866526 0.282E-02 0.025717 0.618E-04 294.9078
77 -263.568002 0.359E-03 0.866717 0.279E-02 0.025715 0.611E-04 299.9737
78 -263.568022 0.355E-03 0.866875 0.276E-02 0.025718 0.603E-04 304.5936
80 -263.568088 0.349E-03 0.867331 0.271E-02 0.025725 0.595E-04 309.3597
82 -263.568148 0.342E-03 0.867826 0.263E-02 0.025730 0.586E-04 314.7927
84 -263.568114 0.336E-03 0.867579 0.262E-02 0.025724 0.576E-04 318.9165
85 -263.568137 0.333E-03 0.867687 0.259E-02 0.025729 0.571E-04 323.1821
86 -263.568174 0.331E-03 0.867881 0.256E-02 0.025736 0.569E-04 325.8010
87 -263.568217 0.330E-03 0.868052 0.254E-02 0.025746 0.570E-04 331.0875
89 -263.568255 0.324E-03 0.868296 0.249E-02 0.025752 0.559E-04 332.5390
91 -263.568292 0.321E-03 0.868797 0.247E-02 0.025751 0.553E-04 339.8497
92 -263.568289 0.317E-03 0.868900 0.244E-02 0.025747 0.549E-04 341.2646
93 -263.568269 0.314E-03 0.868831 0.242E-02 0.025741 0.546E-04 346.0721
95 -263.568297 0.308E-03 0.869004 0.237E-02 0.025745 0.535E-04 349.2833
96 -263.568339 0.303E-03 0.869061 0.233E-02 0.025758 0.522E-04 351.7077
97 -263.568338 0.300E-03 0.869248 0.232E-02 0.025753 0.519E-04 354.3235
98 -263.568329 0.297E-03 0.869223 0.229E-02 0.025752 0.514E-04 356.5541
100 -263.568319 0.291E-03 0.869151 0.225E-02 0.025749 0.504E-04 360.4529
101 -263.568406 0.301E-03 0.869882 0.234E-02 0.025760 0.512E-04 361.8892
103 -263.568365 0.301E-03 0.869573 0.235E-02 0.025757 0.506E-04 369.7181
105 -263.568410 0.298E-03 0.869739 0.232E-02 0.025767 0.508E-04 372.9305
106 -263.568354 0.300E-03 0.869289 0.234E-02 0.025760 0.508E-04 377.8091
109 -263.568372 0.295E-03 0.869321 0.229E-02 0.025764 0.502E-04 379.5550
110 -263.568436 0.293E-03 0.869808 0.228E-02 0.025772 0.491E-04 381.1768
111 -263.568455 0.291E-03 0.870009 0.227E-02 0.025772 0.487E-04 385.6118
113 -263.568526 0.291E-03 0.870481 0.226E-02 0.025784 0.487E-04 391.1411
114 -263.568574 0.292E-03 0.870811 0.226E-02 0.025792 0.489E-04 394.8151
115 -263.568567 0.290E-03 0.870806 0.224E-02 0.025790 0.485E-04 396.2956
117 -263.568555 0.285E-03 0.870736 0.221E-02 0.025788 0.479E-04 398.2999
118 -263.568513 0.286E-03 0.870537 0.220E-02 0.025780 0.482E-04 400.8429
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.577498523951987E-002
-------
.. >>>>> [ RES MEM : 4.702374 GB ] [ VIRT MEM : 17.136917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 701.020494 s ] [ CPU TIME: 84376.697302 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.614094 GB ] [ VIRT MEM : 17.040455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 701.104348 s ] [ CPU TIME: 84387.429041 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8347561913835729
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42420753
# PT2 -0.14428301 0.00028412
# rPT2 -0.14065756 0.00027698
#
# E+PT2 -263.56849054 0.00028412
# E+rPT2 -263.56486510 0.00027698
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.076601458313931E-003
E = -263.424207534416
Variance = 0.870407476291270 +/- 2.184301957946953E-003
PT norm = 0.160545897610371 +/- 1.494159680162985E-004
PT2 = -0.144283008599052 +/- 2.841166762547931E-004
rPT2 = -0.140657562014307 +/- 2.769775831377399E-004
E+PT2 = -263.568490543015 +/- 2.841166762547931E-004
E+rPT2 = -263.564865096430 +/- 2.769775831377399E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.35821395605
Vee = 296.674941512291
Vecp = 0.000000000000000E+000
T = 263.007524688904
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1522 -263.62294885
-0.1860 -263.60517866
-0.2391 -263.60416195
-0.3051 -263.60040889
-0.3716 -263.59869212
-0.4336 -263.59801532
-0.4877 -263.59785457
=========== ===================
* Number of unique alpha determinants 137414
* Number of unique beta determinants 137431
.. >>>>> [ RES MEM : 3.451653 GB ] [ VIRT MEM : 15.865517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 708.649107 s ] [ CPU TIME: 85189.323724 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) 2.557447314262390
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4242075344 0.002077 0.204E-02
1 -263.4327666665 0.002488 0.172E-03
2 -263.4331166754 0.002680 0.213E-04
3 -263.4331805171 0.002770 0.261E-05
4 -263.4331866718 0.002790 0.252E-06
5 -263.4331872883 0.002793 0.278E-07
6 -263.4331873624 0.002796 0.323E-08
7 -263.4331873704 0.002796 0.322E-09
8 -263.4331873712 0.002797 0.312E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.925335 GB ] [ VIRT MEM : 17.861134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.704594 s ] [ CPU TIME: 90101.104355 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.714363 GB ] [ VIRT MEM : 16.142372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.817883 s ] [ CPU TIME: 90115.602806 s ] <<<<< ..
* Energy of state 1 -263.4331873711986
* S^2 of state 1 0.2796652060437907E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.392296 GB ] [ VIRT MEM : 15.809303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 757.149591 s ] [ CPU TIME: 90289.658457 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.226341 GB ] [ VIRT MEM : 15.553188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 757.581802 s ] [ CPU TIME: 90344.979508 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4331873711986
.. >>>>> [ RES MEM : 3.422661 GB ] [ VIRT MEM : 15.731743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 757.992848 s ] [ CPU TIME: 90397.590710 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.432465 GB ] [ VIRT MEM : 15.742489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 758.044322 s ] [ CPU TIME: 90404.178264 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
* Number of tasks 2115886
* Number of fragmented tasks 53897
* Number of threads for PT2 128
* Memory (Gb) 25.16199166074395
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.573018 0.448E-03 0.850134 0.366E-02 0.024688 0.216E-03 93.2203
4 -263.571752 0.142E-02 0.843548 0.762E-02 0.024402 0.345E-03 114.5067
5 -263.571962 0.110E-02 0.847891 0.736E-02 0.024352 0.267E-03 141.9690
6 -263.572610 0.112E-02 0.856142 0.105E-01 0.024355 0.215E-03 162.1978
7 -263.572404 0.963E-03 0.858129 0.905E-02 0.024250 0.211E-03 185.0248
8 -263.571268 0.144E-02 0.850338 0.112E-01 0.024066 0.264E-03 208.8518
9 -263.571010 0.132E-02 0.848715 0.101E-01 0.024039 0.238E-03 233.7740
10 -263.570981 0.118E-02 0.848459 0.900E-02 0.024045 0.212E-03 243.0115
11 -263.571294 0.111E-02 0.852488 0.911E-02 0.024039 0.191E-03 259.9158
12 -263.571225 0.101E-02 0.849792 0.874E-02 0.024085 0.180E-03 282.8092
13 -263.571682 0.104E-02 0.851758 0.827E-02 0.024187 0.196E-03 303.2037
14 -263.571824 0.972E-03 0.852789 0.772E-02 0.024209 0.182E-03 325.3436
15 -263.571772 0.905E-03 0.852941 0.718E-02 0.024185 0.171E-03 347.2398
16 -263.571563 0.872E-03 0.850963 0.700E-02 0.024166 0.161E-03 350.9422
17 -263.571642 0.822E-03 0.850363 0.660E-02 0.024212 0.158E-03 368.0800
18 -263.571610 0.765E-03 0.850541 0.604E-02 0.024188 0.146E-03 389.3433
19 -263.571650 0.724E-03 0.851695 0.583E-02 0.024167 0.140E-03 411.6111
20 -263.571536 0.696E-03 0.850990 0.557E-02 0.024148 0.134E-03 436.1405
21 -263.571582 0.663E-03 0.850715 0.531E-02 0.024163 0.128E-03 441.1448
22 -263.571572 0.632E-03 0.850450 0.506E-02 0.024162 0.122E-03 461.2615
23 -263.571462 0.614E-03 0.850422 0.483E-02 0.024122 0.123E-03 475.4870
24 -263.571353 0.597E-03 0.849278 0.477E-02 0.024118 0.118E-03 492.9253
25 -263.571211 0.591E-03 0.848879 0.459E-02 0.024078 0.120E-03 509.6358
26 -263.571376 0.591E-03 0.849786 0.450E-02 0.024106 0.119E-03 520.0894
27 -263.571266 0.579E-03 0.849174 0.437E-02 0.024085 0.116E-03 542.5378
28 -263.571075 0.591E-03 0.847608 0.450E-02 0.024060 0.115E-03 564.2179
29 -263.571080 0.565E-03 0.847450 0.434E-02 0.024063 0.109E-03 584.8537
30 -263.570924 0.568E-03 0.846909 0.423E-02 0.024028 0.112E-03 607.2520
31 -263.571138 0.590E-03 0.848592 0.443E-02 0.024056 0.112E-03 623.6057
32 -263.571067 0.576E-03 0.848336 0.429E-02 0.024046 0.109E-03 642.9617
33 -263.570983 0.564E-03 0.847527 0.424E-02 0.024042 0.105E-03 656.6527
34 -263.571112 0.563E-03 0.848942 0.435E-02 0.024053 0.103E-03 677.3373
35 -263.570958 0.568E-03 0.847710 0.440E-02 0.024031 0.102E-03 690.7951
36 -263.570887 0.556E-03 0.846843 0.437E-02 0.024028 0.993E-04 708.4647
37 -263.570894 0.541E-03 0.846898 0.425E-02 0.024031 0.966E-04 722.5454
38 -263.570982 0.534E-03 0.846946 0.413E-02 0.024059 0.984E-04 729.4128
39 -263.571036 0.504E-03 0.848032 0.407E-02 0.024047 0.904E-04 741.7419
40 -263.571168 0.509E-03 0.848847 0.405E-02 0.024070 0.912E-04 758.8014
41 -263.571105 0.501E-03 0.848129 0.401E-02 0.024066 0.890E-04 776.3776
42 -263.570975 0.506E-03 0.847230 0.402E-02 0.024045 0.894E-04 799.3088
43 -263.571015 0.495E-03 0.847680 0.395E-02 0.024043 0.873E-04 817.9799
44 -263.571063 0.486E-03 0.847921 0.387E-02 0.024053 0.859E-04 823.6467
45 -263.571033 0.476E-03 0.847433 0.381E-02 0.024053 0.840E-04 844.4047
46 -263.571140 0.478E-03 0.848256 0.382E-02 0.024068 0.834E-04 846.0115
47 -263.571193 0.471E-03 0.848301 0.373E-02 0.024083 0.831E-04 865.6583
48 -263.571111 0.468E-03 0.848004 0.367E-02 0.024066 0.831E-04 878.7643
49 -263.570865 0.443E-03 0.846518 0.355E-02 0.024021 0.782E-04 892.5617
50 -263.570834 0.435E-03 0.846222 0.349E-02 0.024016 0.767E-04 912.2425
51 -263.570793 0.428E-03 0.846048 0.342E-02 0.024009 0.756E-04 927.2550
52 -263.570788 0.420E-03 0.845993 0.336E-02 0.024011 0.741E-04 942.9475
53 -263.570828 0.414E-03 0.846197 0.330E-02 0.024020 0.733E-04 949.9734
54 -263.570911 0.414E-03 0.846968 0.333E-02 0.024028 0.724E-04 964.5982
55 -263.571011 0.419E-03 0.847967 0.342E-02 0.024034 0.713E-04 980.8712
56 -263.570982 0.412E-03 0.847550 0.338E-02 0.024036 0.700E-04 985.5010
57 -263.570950 0.406E-03 0.847158 0.334E-02 0.024035 0.688E-04 988.0214
58 -263.570945 0.399E-03 0.847125 0.329E-02 0.024031 0.677E-04 1003.2437
59 -263.570943 0.393E-03 0.846930 0.324E-02 0.024034 0.666E-04 1006.3853
60 -263.570969 0.384E-03 0.847247 0.316E-02 0.024030 0.638E-04 1016.2910
61 -263.570929 0.380E-03 0.847313 0.311E-02 0.024015 0.645E-04 1028.3651
62 -263.570867 0.379E-03 0.846830 0.310E-02 0.024008 0.638E-04 1038.2673
63 -263.570821 0.376E-03 0.846562 0.306E-02 0.023999 0.634E-04 1057.2690
64 -263.570869 0.373E-03 0.847022 0.305E-02 0.024001 0.624E-04 1060.6994
65 -263.570950 0.376E-03 0.847467 0.303E-02 0.024016 0.631E-04 1065.6384
67 -263.571009 0.373E-03 0.847964 0.297E-02 0.024025 0.631E-04 1073.5309
68 -263.571007 0.367E-03 0.848138 0.293E-02 0.024020 0.624E-04 1083.0095
69 -263.570902 0.377E-03 0.847586 0.294E-02 0.023999 0.648E-04 1100.9868
70 -263.570887 0.372E-03 0.847431 0.291E-02 0.023998 0.639E-04 1102.1698
71 -263.570880 0.367E-03 0.847228 0.287E-02 0.024001 0.631E-04 1122.6490
72 -263.570956 0.357E-03 0.847529 0.278E-02 0.024018 0.602E-04 1125.9961
73 -263.570912 0.355E-03 0.847562 0.274E-02 0.024004 0.612E-04 1130.9275
74 -263.570866 0.353E-03 0.847524 0.270E-02 0.023992 0.615E-04 1151.2540
75 -263.570782 0.359E-03 0.846930 0.273E-02 0.023979 0.620E-04 1159.7556
76 -263.570767 0.354E-03 0.846854 0.270E-02 0.023974 0.614E-04 1166.5987
77 -263.570746 0.350E-03 0.846909 0.266E-02 0.023968 0.609E-04 1183.9004
78 -263.570797 0.349E-03 0.847416 0.268E-02 0.023973 0.604E-04 1197.8992
79 -263.570779 0.345E-03 0.847272 0.265E-02 0.023970 0.597E-04 1202.9226
80 -263.570727 0.345E-03 0.847014 0.263E-02 0.023958 0.600E-04 1219.8631
81 -263.570666 0.346E-03 0.846696 0.261E-02 0.023947 0.604E-04 1225.3725
82 -263.570600 0.348E-03 0.846436 0.259E-02 0.023932 0.615E-04 1237.6133
83 -263.570624 0.345E-03 0.846387 0.256E-02 0.023941 0.614E-04 1241.8652
84 -263.570637 0.341E-03 0.846387 0.253E-02 0.023945 0.608E-04 1257.8209
85 -263.570648 0.337E-03 0.846463 0.250E-02 0.023947 0.601E-04 1265.6416
86 -263.570710 0.339E-03 0.846720 0.249E-02 0.023960 0.607E-04 1282.8186
87 -263.570701 0.319E-03 0.846625 0.236E-02 0.023959 0.580E-04 1297.5887
88 -263.570652 0.319E-03 0.846338 0.235E-02 0.023952 0.579E-04 1299.6134
89 -263.570694 0.319E-03 0.846594 0.234E-02 0.023959 0.577E-04 1307.8184
90 -263.570685 0.315E-03 0.846529 0.232E-02 0.023957 0.571E-04 1311.8435
91 -263.570721 0.314E-03 0.846916 0.232E-02 0.023960 0.565E-04 1330.6632
92 -263.570723 0.310E-03 0.846988 0.230E-02 0.023960 0.559E-04 1339.8602
93 -263.570676 0.310E-03 0.846669 0.230E-02 0.023953 0.557E-04 1348.8067
94 -263.570673 0.307E-03 0.846660 0.227E-02 0.023952 0.551E-04 1353.4886
95 -263.570625 0.308E-03 0.846417 0.226E-02 0.023942 0.554E-04 1360.3997
96 -263.570650 0.305E-03 0.846692 0.225E-02 0.023942 0.548E-04 1366.7490
97 -263.570649 0.302E-03 0.846688 0.223E-02 0.023942 0.542E-04 1384.0130
98 -263.570636 0.299E-03 0.846644 0.221E-02 0.023941 0.537E-04 1388.8930
99 -263.570599 0.299E-03 0.846366 0.220E-02 0.023935 0.534E-04 1390.9302
100 -263.570640 0.298E-03 0.846530 0.219E-02 0.023944 0.537E-04 1399.9939
101 -263.570611 0.297E-03 0.846382 0.217E-02 0.023939 0.534E-04 1404.8094
102 -263.570641 0.295E-03 0.846428 0.215E-02 0.023946 0.533E-04 1406.1058
103 -263.570679 0.288E-03 0.846867 0.210E-02 0.023947 0.528E-04 1421.3017
104 -263.570682 0.285E-03 0.846747 0.208E-02 0.023951 0.525E-04 1438.0883
105 -263.570678 0.282E-03 0.846688 0.206E-02 0.023951 0.520E-04 1454.6323
107 -263.570705 0.279E-03 0.847119 0.206E-02 0.023949 0.511E-04 1463.3779
108 -263.570717 0.277E-03 0.847164 0.204E-02 0.023951 0.507E-04 1467.5893
109 -263.570709 0.275E-03 0.846933 0.204E-02 0.023954 0.503E-04 1469.8748
110 -263.570669 0.275E-03 0.846508 0.206E-02 0.023952 0.499E-04 1474.9130
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.395194667964778E-002
-------
.. >>>>> [ RES MEM : 4.405495 GB ] [ VIRT MEM : 16.645229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2240.715857 s ] [ CPU TIME: 278789.844791 s ] <<<<< ..
* Number of generators 1310716
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.349205 GB ] [ VIRT MEM : 16.584072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2240.810805 s ] [ CPU TIME: 278800.943092 s ] <<<<< ..
* Number of selectors 1310716
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8427436913001090
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43318737
# PT2 -0.13748136 0.00027496
# rPT2 -0.13426544 0.00026853
#
# E+PT2 -263.57066873 0.00027496
# E+rPT2 -263.56745281 0.00026853
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.796652060437907E-003
E = -263.433187371199
Variance = 0.846508464275604 +/- 2.064211719847467E-003
PT norm = 0.154764164714083 +/- 1.612155634100491E-004
PT2 = -0.137481356630495 +/- 2.749646908304085E-004
rPT2 = -0.134265438018164 +/- 2.685328073470948E-004
E+PT2 = -263.570668727829 +/- 2.749646908304085E-004
E+rPT2 = -263.567452809217 +/- 2.685328073470948E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.36856204822
Vee = 296.657384570758
Vecp = 0.000000000000000E+000
T = 263.026449885818
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1407 -263.62180726
-0.1522 -263.62256797
-0.1860 -263.60794128
-0.2391 -263.60566026
-0.3051 -263.60188577
-0.3716 -263.60005436
-0.4336 -263.59924477
=========== ===================
* Number of unique alpha determinants 220048
* Number of unique beta determinants 219545
.. >>>>> [ RES MEM : 4.009487 GB ] [ VIRT MEM : 16.554493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2257.181015 s ] [ CPU TIME: 280403.295400 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) 4.827035997062922
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4331873712 0.002797 0.173E-02
1 -263.4408393261 0.003142 0.131E-03
2 -263.4410726197 0.003266 0.173E-04
3 -263.4411322111 0.003399 0.284E-05
4 -263.4411393797 0.003430 0.377E-06
5 -263.4411402495 0.003434 0.505E-07
6 -263.4411403836 0.003436 0.871E-08
7 -263.4411404038 0.003439 0.100E-08
8 -263.4411404066 0.003439 0.156E-09
9 -263.4411404070 0.003439 0.182E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.720085 GB ] [ VIRT MEM : 20.162704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2359.319048 s ] [ CPU TIME: 291766.995126 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.102852 GB ] [ VIRT MEM : 16.639252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2359.598138 s ] [ CPU TIME: 291784.677777 s ] <<<<< ..
* Energy of state 1 -263.4411404069718
* S^2 of state 1 0.3439189823966964E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.871494 GB ] [ VIRT MEM : 16.402882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2376.426383 s ] [ CPU TIME: 292038.466400 s ] <<<<< ..
* Number of generators 2621429
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.930302 GB ] [ VIRT MEM : 16.449715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2377.247836 s ] [ CPU TIME: 292129.799400 s ] <<<<< ..
* Number of selectors 2621429
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4411404069718
.. >>>>> [ RES MEM : 4.321186 GB ] [ VIRT MEM : 16.806980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2378.091972 s ] [ CPU TIME: 292237.841829 s ] <<<<< ..
* Number of generators 2621429
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.340553 GB ] [ VIRT MEM : 16.828468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2378.151783 s ] [ CPU TIME: 292245.499043 s ] <<<<< ..
* Number of selectors 2621429
* pt2_n_tasks_max 263
* Number of tasks 3998507
* Number of fragmented tasks 56583
* Number of threads for PT2 128
* Memory (Gb) 50.31359894882888
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.572855 0.410E-02 0.834397 0.384E-01 0.022263 0.389E-03 264.8085
4 -263.573058 0.275E-02 0.830796 0.259E-01 0.022394 0.300E-03 341.7730
5 -263.572981 0.208E-02 0.828693 0.197E-01 0.022459 0.237E-03 407.4494
6 -263.574253 0.214E-02 0.834825 0.171E-01 0.022712 0.329E-03 474.4274
7 -263.574596 0.183E-02 0.837488 0.146E-01 0.022729 0.276E-03 540.6952
8 -263.574252 0.162E-02 0.834596 0.129E-01 0.022694 0.240E-03 609.4674
9 -263.574895 0.157E-02 0.836064 0.113E-01 0.022867 0.279E-03 680.1845
10 -263.574411 0.148E-02 0.833170 0.105E-01 0.022783 0.263E-03 712.3670
11 -263.574440 0.134E-02 0.834694 0.960E-02 0.022743 0.241E-03 757.9566
12 -263.574422 0.122E-02 0.834835 0.874E-02 0.022731 0.220E-03 823.8053
13 -263.573990 0.120E-02 0.832498 0.837E-02 0.022650 0.218E-03 881.2782
14 -263.573699 0.115E-02 0.829570 0.829E-02 0.022634 0.202E-03 946.9507
15 -263.573350 0.113E-02 0.827508 0.799E-02 0.022572 0.198E-03 1009.2315
16 -263.573433 0.106E-02 0.826975 0.748E-02 0.022618 0.191E-03 1014.9895
17 -263.573505 0.994E-03 0.826940 0.702E-02 0.022645 0.181E-03 1058.7951
18 -263.573760 0.944E-03 0.828900 0.677E-02 0.022684 0.169E-03 1121.7550
19 -263.573534 0.921E-03 0.826886 0.672E-02 0.022659 0.162E-03 1186.5895
20 -263.573137 0.961E-03 0.824794 0.671E-02 0.022579 0.173E-03 1252.0632
21 -263.573261 0.922E-03 0.826898 0.672E-02 0.022578 0.165E-03 1267.4529
22 -263.572940 0.937E-03 0.824187 0.697E-02 0.022541 0.161E-03 1322.9287
23 -263.573054 0.902E-03 0.824806 0.669E-02 0.022559 0.155E-03 1367.2317
24 -263.572828 0.893E-03 0.823391 0.656E-02 0.022516 0.155E-03 1426.5267
25 -263.573080 0.893E-03 0.825046 0.650E-02 0.022560 0.155E-03 1468.0117
26 -263.573194 0.862E-03 0.826236 0.632E-02 0.022569 0.148E-03 1498.1990
27 -263.573055 0.841E-03 0.825202 0.616E-02 0.022542 0.145E-03 1564.4827
28 -263.573035 0.810E-03 0.825370 0.594E-02 0.022533 0.140E-03 1626.4825
29 -263.573084 0.783E-03 0.825941 0.576E-02 0.022534 0.135E-03 1689.0487
30 -263.573005 0.760E-03 0.825752 0.557E-02 0.022512 0.133E-03 1753.5355
31 -263.573142 0.748E-03 0.826843 0.549E-02 0.022525 0.129E-03 1792.7968
32 -263.573122 0.724E-03 0.826831 0.532E-02 0.022520 0.125E-03 1852.2207
33 -263.573061 0.705E-03 0.826082 0.521E-02 0.022520 0.121E-03 1898.1600
34 -263.573241 0.707E-03 0.827096 0.515E-02 0.022554 0.122E-03 1958.2938
35 -263.573222 0.687E-03 0.826869 0.501E-02 0.022557 0.119E-03 2003.4384
36 -263.573251 0.669E-03 0.827783 0.503E-02 0.022546 0.114E-03 2054.6172
37 -263.573264 0.651E-03 0.827941 0.489E-02 0.022547 0.110E-03 2088.2415
38 -263.573207 0.636E-03 0.826973 0.486E-02 0.022553 0.108E-03 2110.6263
39 -263.573218 0.620E-03 0.827094 0.474E-02 0.022550 0.105E-03 2148.5866
40 -263.573222 0.604E-03 0.827205 0.462E-02 0.022546 0.102E-03 2187.3486
41 -263.573125 0.597E-03 0.826357 0.458E-02 0.022537 0.100E-03 2247.3926
42 -263.573076 0.584E-03 0.826111 0.448E-02 0.022528 0.981E-04 2304.2165
43 -263.572971 0.580E-03 0.825473 0.442E-02 0.022510 0.974E-04 2362.5566
44 -263.573157 0.597E-03 0.827052 0.460E-02 0.022532 0.975E-04 2378.1113
45 -263.573111 0.585E-03 0.826865 0.450E-02 0.022521 0.960E-04 2412.7766
46 -263.573258 0.581E-03 0.827728 0.445E-02 0.022547 0.958E-04 2424.6255
47 -263.573577 0.653E-03 0.829871 0.486E-02 0.022596 0.106E-03 2483.6211
48 -263.573640 0.643E-03 0.830565 0.481E-02 0.022602 0.104E-03 2500.1839
49 -263.573561 0.634E-03 0.829536 0.482E-02 0.022602 0.101E-03 2537.3080
50 -263.573613 0.624E-03 0.829834 0.473E-02 0.022613 0.100E-03 2590.4900
51 -263.573630 0.612E-03 0.829621 0.464E-02 0.022624 0.986E-04 2631.2912
52 -263.573537 0.607E-03 0.828724 0.464E-02 0.022615 0.970E-04 2671.8822
53 -263.573399 0.611E-03 0.828019 0.460E-02 0.022590 0.986E-04 2686.2311
54 -263.573433 0.601E-03 0.828371 0.453E-02 0.022592 0.968E-04 2734.1123
55 -263.573535 0.599E-03 0.828967 0.449E-02 0.022611 0.970E-04 2778.4908
56 -263.573533 0.588E-03 0.828995 0.441E-02 0.022611 0.953E-04 2791.2215
57 -263.573434 0.578E-03 0.828545 0.434E-02 0.022586 0.938E-04 2796.6367
58 -263.573509 0.573E-03 0.828921 0.428E-02 0.022601 0.934E-04 2845.2869
59 -263.573448 0.566E-03 0.828647 0.422E-02 0.022588 0.927E-04 2850.7674
60 -263.573401 0.559E-03 0.828472 0.415E-02 0.022579 0.916E-04 2874.3849
61 -263.573437 0.551E-03 0.828564 0.408E-02 0.022589 0.908E-04 2900.8682
62 -263.573379 0.545E-03 0.828105 0.404E-02 0.022583 0.895E-04 2928.2529
63 -263.573334 0.538E-03 0.827521 0.402E-02 0.022583 0.881E-04 2983.6541
64 -263.573268 0.534E-03 0.827065 0.398E-02 0.022573 0.872E-04 2991.2832
65 -263.573315 0.528E-03 0.827446 0.394E-02 0.022577 0.860E-04 3006.8259
67 -263.573263 0.513E-03 0.827052 0.383E-02 0.022568 0.837E-04 3033.7489
68 -263.573192 0.511E-03 0.826678 0.380E-02 0.022556 0.834E-04 3059.7166
69 -263.573189 0.508E-03 0.826712 0.374E-02 0.022552 0.829E-04 3100.8097
70 -263.573134 0.504E-03 0.826305 0.371E-02 0.022544 0.821E-04 3108.8835
71 -263.573060 0.503E-03 0.825677 0.371E-02 0.022535 0.815E-04 3160.1118
72 -263.573049 0.496E-03 0.825453 0.366E-02 0.022536 0.804E-04 3167.9532
73 -263.573000 0.491E-03 0.825199 0.362E-02 0.022525 0.799E-04 3184.3284
74 -263.573062 0.489E-03 0.825875 0.363E-02 0.022528 0.789E-04 3237.3626
75 -263.573049 0.482E-03 0.825761 0.359E-02 0.022527 0.779E-04 3253.6681
76 -263.572942 0.488E-03 0.824961 0.363E-02 0.022512 0.782E-04 3272.4232
77 -263.572993 0.484E-03 0.825363 0.360E-02 0.022522 0.778E-04 3320.8835
78 -263.572988 0.478E-03 0.825138 0.357E-02 0.022525 0.769E-04 3365.1955
79 -263.572955 0.473E-03 0.824807 0.354E-02 0.022523 0.760E-04 3374.5896
80 -263.572935 0.467E-03 0.824776 0.349E-02 0.022515 0.754E-04 3426.6015
81 -263.572936 0.461E-03 0.825041 0.346E-02 0.022510 0.746E-04 3436.4101
82 -263.573000 0.465E-03 0.825717 0.353E-02 0.022517 0.747E-04 3473.3895
83 -263.573019 0.460E-03 0.825694 0.349E-02 0.022524 0.741E-04 3480.8449
84 -263.573021 0.455E-03 0.825543 0.345E-02 0.022528 0.733E-04 3524.8662
85 -263.573137 0.464E-03 0.826305 0.349E-02 0.022546 0.747E-04 3551.4153
86 -263.573144 0.459E-03 0.826560 0.346E-02 0.022543 0.739E-04 3592.1212
87 -263.573125 0.454E-03 0.826468 0.342E-02 0.022537 0.733E-04 3641.6948
89 -263.573030 0.454E-03 0.826078 0.338E-02 0.022515 0.742E-04 3668.7776
90 -263.573058 0.450E-03 0.825975 0.335E-02 0.022526 0.742E-04 3677.7958
91 -263.573053 0.445E-03 0.826177 0.332E-02 0.022519 0.737E-04 3727.7506
92 -263.573043 0.440E-03 0.826119 0.328E-02 0.022517 0.730E-04 3762.5563
93 -263.573062 0.436E-03 0.826165 0.324E-02 0.022522 0.724E-04 3783.7137
94 -263.573037 0.432E-03 0.826118 0.321E-02 0.022516 0.719E-04 3798.1826
95 -263.573126 0.437E-03 0.826838 0.326E-02 0.022528 0.721E-04 3806.6908
96 -263.573080 0.427E-03 0.826378 0.318E-02 0.022527 0.714E-04 3837.6085
97 -263.573104 0.424E-03 0.826566 0.315E-02 0.022528 0.707E-04 3885.0256
98 -263.573173 0.425E-03 0.827031 0.315E-02 0.022539 0.708E-04 3902.2418
99 -263.573179 0.421E-03 0.827072 0.312E-02 0.022540 0.701E-04 3905.9076
100 -263.573206 0.417E-03 0.827193 0.309E-02 0.022546 0.696E-04 3929.7872
101 -263.573200 0.413E-03 0.826969 0.307E-02 0.022549 0.690E-04 3946.0479
102 -263.573203 0.409E-03 0.827085 0.304E-02 0.022548 0.684E-04 3950.6551
103 -263.573202 0.405E-03 0.826910 0.302E-02 0.022551 0.678E-04 3991.0710
104 -263.573275 0.408E-03 0.827530 0.305E-02 0.022561 0.678E-04 4043.4981
105 -263.573225 0.407E-03 0.827208 0.304E-02 0.022554 0.674E-04 4085.5299
106 -263.573192 0.404E-03 0.827004 0.302E-02 0.022548 0.671E-04 4092.3955
107 -263.573182 0.401E-03 0.826856 0.299E-02 0.022548 0.665E-04 4107.2913
108 -263.573214 0.398E-03 0.826991 0.297E-02 0.022554 0.662E-04 4108.3234
109 -263.573187 0.396E-03 0.826795 0.295E-02 0.022550 0.657E-04 4122.6418
110 -263.573129 0.396E-03 0.826298 0.296E-02 0.022543 0.654E-04 4147.8885
111 -263.573108 0.393E-03 0.826102 0.294E-02 0.022540 0.649E-04 4184.2297
112 -263.573122 0.390E-03 0.825995 0.292E-02 0.022547 0.647E-04 4195.3244
113 -263.573102 0.387E-03 0.825810 0.290E-02 0.022545 0.642E-04 4233.1320
114 -263.573037 0.393E-03 0.825234 0.297E-02 0.022540 0.638E-04 4271.7093
115 -263.572996 0.391E-03 0.824979 0.295E-02 0.022533 0.636E-04 4299.6905
116 -263.573005 0.388E-03 0.825021 0.293E-02 0.022535 0.631E-04 4307.1368
117 -263.572933 0.392E-03 0.824456 0.296E-02 0.022524 0.634E-04 4313.0358
118 -263.572850 0.397E-03 0.823828 0.300E-02 0.022513 0.639E-04 4336.7025
119 -263.572855 0.394E-03 0.823898 0.297E-02 0.022512 0.634E-04 4342.8675
120 -263.572852 0.390E-03 0.823991 0.295E-02 0.022508 0.630E-04 4389.3492
121 -263.572871 0.387E-03 0.823998 0.293E-02 0.022515 0.628E-04 4404.1902
122 -263.572902 0.386E-03 0.824188 0.291E-02 0.022519 0.624E-04 4426.4462
123 -263.572874 0.383E-03 0.823903 0.290E-02 0.022518 0.619E-04 4468.0377
124 -263.572812 0.385E-03 0.823494 0.290E-02 0.022508 0.622E-04 4512.5234
125 -263.572841 0.383E-03 0.823742 0.289E-02 0.022513 0.618E-04 4549.4229
126 -263.572776 0.386E-03 0.823238 0.291E-02 0.022504 0.620E-04 4591.1364
127 -263.572766 0.383E-03 0.823062 0.290E-02 0.022506 0.615E-04 4602.9679
128 -263.572754 0.380E-03 0.823133 0.287E-02 0.022501 0.612E-04 4643.2331
129 -263.572766 0.370E-03 0.823288 0.282E-02 0.022498 0.592E-04 4653.2945
130 -263.572748 0.367E-03 0.823214 0.280E-02 0.022493 0.590E-04 4656.6901
131 -263.572769 0.365E-03 0.823247 0.278E-02 0.022499 0.588E-04 4690.8094
132 -263.572748 0.363E-03 0.823051 0.276E-02 0.022497 0.584E-04 4699.8364
133 -263.572730 0.361E-03 0.822968 0.274E-02 0.022493 0.581E-04 4707.3597
134 -263.572715 0.358E-03 0.822876 0.272E-02 0.022491 0.577E-04 4734.1746
135 -263.572742 0.357E-03 0.823074 0.271E-02 0.022496 0.574E-04 4748.8499
136 -263.572729 0.354E-03 0.823081 0.269E-02 0.022493 0.570E-04 4775.2789
137 -263.572704 0.353E-03 0.823017 0.267E-02 0.022487 0.570E-04 4817.0862
138 -263.572716 0.350E-03 0.823098 0.265E-02 0.022488 0.566E-04 4852.1021
139 -263.572704 0.348E-03 0.823093 0.263E-02 0.022484 0.563E-04 4864.0250
140 -263.572679 0.346E-03 0.822935 0.262E-02 0.022481 0.561E-04 4868.4624
141 -263.572713 0.346E-03 0.823111 0.261E-02 0.022487 0.561E-04 4891.2535
142 -263.572683 0.344E-03 0.822954 0.259E-02 0.022482 0.559E-04 4916.2982
143 -263.572667 0.341E-03 0.822850 0.258E-02 0.022480 0.549E-04 4968.2613
145 -263.572607 0.339E-03 0.822374 0.257E-02 0.022472 0.545E-04 4975.8342
146 -263.572579 0.338E-03 0.822268 0.255E-02 0.022465 0.545E-04 4991.3888
147 -263.572559 0.336E-03 0.822111 0.254E-02 0.022462 0.542E-04 5033.9098
148 -263.572526 0.336E-03 0.821915 0.253E-02 0.022456 0.542E-04 5047.9175
149 -263.572540 0.334E-03 0.822132 0.252E-02 0.022455 0.538E-04 5079.2927
150 -263.572523 0.332E-03 0.821960 0.251E-02 0.022454 0.535E-04 5087.5876
151 -263.572508 0.330E-03 0.821725 0.251E-02 0.022455 0.532E-04 5110.6074
152 -263.572492 0.328E-03 0.821680 0.249E-02 0.022450 0.530E-04 5150.9452
153 -263.572482 0.326E-03 0.821576 0.248E-02 0.022450 0.527E-04 5187.5467
154 -263.572447 0.326E-03 0.821238 0.248E-02 0.022446 0.524E-04 5225.1497
155 -263.572455 0.324E-03 0.821270 0.247E-02 0.022448 0.521E-04 5262.4568
156 -263.572485 0.323E-03 0.821441 0.246E-02 0.022453 0.520E-04 5279.3796
157 -263.572486 0.321E-03 0.821378 0.244E-02 0.022454 0.517E-04 5300.1986
158 -263.572516 0.319E-03 0.821532 0.241E-02 0.022461 0.513E-04 5309.9885
159 -263.572523 0.317E-03 0.821644 0.240E-02 0.022461 0.509E-04 5339.9427
160 -263.572510 0.316E-03 0.821606 0.239E-02 0.022457 0.507E-04 5370.8659
161 -263.572521 0.314E-03 0.821689 0.237E-02 0.022458 0.504E-04 5382.2040
162 -263.572484 0.314E-03 0.821393 0.238E-02 0.022453 0.504E-04 5397.4670
163 -263.572522 0.314E-03 0.821663 0.238E-02 0.022460 0.504E-04 5432.5443
164 -263.572539 0.313E-03 0.821797 0.237E-02 0.022462 0.502E-04 5434.0664
165 -263.572550 0.311E-03 0.821904 0.235E-02 0.022463 0.499E-04 5467.4886
166 -263.572542 0.310E-03 0.821916 0.234E-02 0.022461 0.496E-04 5472.5499
167 -263.572513 0.309E-03 0.821786 0.233E-02 0.022455 0.496E-04 5485.9009
168 -263.572532 0.308E-03 0.821911 0.232E-02 0.022459 0.494E-04 5496.0896
169 -263.572504 0.307E-03 0.821804 0.231E-02 0.022452 0.496E-04 5530.4035
170 -263.572487 0.306E-03 0.821660 0.230E-02 0.022450 0.493E-04 5565.9541
171 -263.572511 0.305E-03 0.821808 0.229E-02 0.022455 0.492E-04 5586.8908
172 -263.572513 0.303E-03 0.821868 0.228E-02 0.022454 0.490E-04 5622.9279
173 -263.572523 0.302E-03 0.821989 0.227E-02 0.022455 0.487E-04 5632.3971
174 -263.572486 0.297E-03 0.821969 0.223E-02 0.022444 0.476E-04 5662.2755
175 -263.572486 0.295E-03 0.821962 0.222E-02 0.022444 0.474E-04 5689.9012
176 -263.572533 0.297E-03 0.822191 0.222E-02 0.022454 0.482E-04 5702.5226
177 -263.572500 0.297E-03 0.821933 0.222E-02 0.022450 0.482E-04 5729.1345
179 -263.572535 0.295E-03 0.822218 0.221E-02 0.022454 0.477E-04 5743.4874
180 -263.572524 0.294E-03 0.822119 0.220E-02 0.022453 0.475E-04 5758.9548
181 -263.572510 0.292E-03 0.821908 0.219E-02 0.022453 0.472E-04 5788.3624
182 -263.572529 0.292E-03 0.821936 0.218E-02 0.022459 0.474E-04 5821.8227
183 -263.572548 0.291E-03 0.822083 0.218E-02 0.022461 0.471E-04 5827.9098
184 -263.572550 0.289E-03 0.821931 0.217E-02 0.022466 0.471E-04 5832.8011
185 -263.572529 0.288E-03 0.821801 0.216E-02 0.022461 0.470E-04 5844.1508
186 -263.572515 0.287E-03 0.821655 0.215E-02 0.022461 0.468E-04 5862.6717
187 -263.572501 0.286E-03 0.821477 0.215E-02 0.022460 0.465E-04 5871.9565
188 -263.572502 0.284E-03 0.821493 0.214E-02 0.022459 0.463E-04 5895.6523
189 -263.572540 0.285E-03 0.821793 0.215E-02 0.022464 0.463E-04 5913.2998
190 -263.572543 0.284E-03 0.821858 0.214E-02 0.022463 0.460E-04 5947.4938
191 -263.572535 0.282E-03 0.821774 0.213E-02 0.022463 0.458E-04 5965.4939
192 -263.572539 0.281E-03 0.821905 0.212E-02 0.022461 0.456E-04 5979.5875
193 -263.572509 0.278E-03 0.821808 0.210E-02 0.022454 0.453E-04 6000.9651
194 -263.572465 0.281E-03 0.821490 0.211E-02 0.022447 0.456E-04 6036.4330
195 -263.572491 0.280E-03 0.821567 0.210E-02 0.022454 0.459E-04 6046.2436
196 -263.572484 0.279E-03 0.821510 0.209E-02 0.022454 0.456E-04 6055.2652
197 -263.572478 0.278E-03 0.821430 0.208E-02 0.022454 0.454E-04 6070.9779
198 -263.572493 0.277E-03 0.821503 0.207E-02 0.022456 0.452E-04 6102.0466
199 -263.572474 0.276E-03 0.821343 0.207E-02 0.022454 0.451E-04 6107.1310
201 -263.572478 0.273E-03 0.821315 0.205E-02 0.022456 0.447E-04 6126.0036
202 -263.572458 0.273E-03 0.821250 0.204E-02 0.022452 0.447E-04 6136.8965
203 -263.572458 0.271E-03 0.821196 0.203E-02 0.022452 0.445E-04 6163.7091
204 -263.572434 0.271E-03 0.820997 0.203E-02 0.022450 0.443E-04 6168.7343
205 -263.572452 0.270E-03 0.821163 0.203E-02 0.022452 0.441E-04 6178.2199
206 -263.572464 0.269E-03 0.821155 0.202E-02 0.022456 0.441E-04 6183.8205
207 -263.572460 0.268E-03 0.821172 0.201E-02 0.022454 0.439E-04 6218.4487
208 -263.572492 0.268E-03 0.821431 0.202E-02 0.022458 0.439E-04 6229.0976
209 -263.572568 0.265E-03 0.821897 0.200E-02 0.022471 0.430E-04 6236.4154
210 -263.572576 0.264E-03 0.821941 0.199E-02 0.022473 0.429E-04 6252.3521
212 -263.572588 0.262E-03 0.821949 0.198E-02 0.022476 0.425E-04 6264.3979
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.247636806739685E-002
-------
.. >>>>> [ RES MEM : 5.046196 GB ] [ VIRT MEM : 17.024487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8663.537098 s ] [ CPU TIME: 1092866.362553 s ] <<<<< ..
* Number of generators 2621429
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.046196 GB ] [ VIRT MEM : 17.024487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8663.624559 s ] [ CPU TIME: 1092873.941756 s ] <<<<< ..
* Number of selectors 2621429
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8498233529146514
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44114041
# PT2 -0.13144759 0.00026196
# rPT2 -0.12855807 0.00025621
#
# E+PT2 -263.57258800 0.00026196
# E+rPT2 -263.56969848 0.00025621
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.439189823966964E-003
E = -263.441140406972
Variance = 0.821949489112406 +/- 1.976278069838365E-003
PT norm = 0.149921206196445 +/- 1.418397779970636E-004
PT2 = -0.131447588151995 +/- 2.619641445744135E-004
rPT2 = -0.128558069660276 +/- 2.562055737968372E-004
E+PT2 = -263.572587995124 +/- 2.619641445744135E-004
E+rPT2 = -263.569698476632 +/- 2.562055737968372E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.38761969404
Vee = 296.646415263900
Vecp = 0.000000000000000E+000
T = 263.048523802729
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1343 -263.62028198
-0.1407 -263.62107929
-0.1522 -263.62202333
-0.1860 -263.60985664
-0.2391 -263.60686489
-0.3051 -263.60306630
-0.3716 -263.60115774
=========== ===================
* Number of unique alpha determinants 356223
* Number of unique beta determinants 356177
.. >>>>> [ RES MEM : 5.185509 GB ] [ VIRT MEM : 17.503063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8696.392455 s ] [ CPU TIME: 1096614.238539 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) 9.213684588670731
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4411404070 0.003439 0.170E-02
1 -263.4489551593 0.003919 0.130E-03
2 -263.4491315537 0.004002 0.133E-04
3 -263.4491748020 0.004133 0.273E-05
4 -263.4491819600 0.004172 0.390E-06
5 -263.4491829592 0.004175 0.544E-07
6 -263.4491831018 0.004179 0.852E-08
7 -263.4491831247 0.004182 0.137E-08
8 -263.4491831283 0.004184 0.216E-09
9 -263.4491831289 0.004185 0.354E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.757057 GB ] [ VIRT MEM : 24.912205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8969.507575 s ] [ CPU TIME: 1128250.127319 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.522636 GB ] [ VIRT MEM : 17.865314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8969.930663 s ] [ CPU TIME: 1128264.863565 s ] <<<<< ..
* Energy of state 1 -263.4491831288763
* S^2 of state 1 0.4184675647641584E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.102623 GB ] [ VIRT MEM : 17.414104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8997.817415 s ] [ CPU TIME: 1128606.645849 s ] <<<<< ..
* Number of generators 5242867
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.755077 GB ] [ VIRT MEM : 16.494011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8999.346300 s ] [ CPU TIME: 1128734.310004 s ] <<<<< ..
* Number of selectors 5242867
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4491831288763
.. >>>>> [ RES MEM : 5.580364 GB ] [ VIRT MEM : 17.247765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9001.237263 s ] [ CPU TIME: 1128969.062463 s ] <<<<< ..
* Number of generators 5242867
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.619301 GB ] [ VIRT MEM : 17.290737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9001.315263 s ] [ CPU TIME: 1128972.790853 s ] <<<<< ..
* Number of selectors 5242867
* pt2_n_tasks_max 525
* Number of tasks 7511245
* Number of fragmented tasks 58724
* Number of threads for PT2 128
* Memory (Gb) 58.56300000507385
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.570886 0.735E-03 0.774381 0.800E-02 0.020374 0.104E-03 761.1533
4 -263.574599 0.410E-02 0.792726 0.208E-01 0.021122 0.823E-03 964.5060
5 -263.574762 0.308E-02 0.793953 0.157E-01 0.021191 0.620E-03 1169.3466
6 -263.573372 0.288E-02 0.785148 0.157E-01 0.020980 0.547E-03 1378.1169
7 -263.574703 0.278E-02 0.793352 0.157E-01 0.021201 0.513E-03 1577.7917
8 -263.574087 0.250E-02 0.788079 0.146E-01 0.021109 0.457E-03 1773.1262
9 -263.573746 0.222E-02 0.785484 0.131E-01 0.021057 0.404E-03 1971.5048
10 -263.573376 0.201E-02 0.783347 0.119E-01 0.020991 0.367E-03 2030.8109
11 -263.573420 0.182E-02 0.785128 0.109E-01 0.020959 0.332E-03 2158.7517
12 -263.573474 0.165E-02 0.786307 0.996E-02 0.020944 0.303E-03 2336.9784
13 -263.574450 0.182E-02 0.793622 0.118E-01 0.021086 0.314E-03 2510.4982
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210 -263.574464 0.273E-03 0.796846 0.195E-02 0.021004 0.451E-04 17429.4249
211 -263.574464 0.272E-03 0.796963 0.195E-02 0.021001 0.450E-04 17445.5342
212 -263.574461 0.271E-03 0.797012 0.194E-02 0.020999 0.448E-04 17478.8073
213 -263.574455 0.269E-03 0.797050 0.193E-02 0.020996 0.447E-04 17516.3479
214 -263.574461 0.268E-03 0.797039 0.192E-02 0.020999 0.445E-04 17560.1780
215 -263.574499 0.270E-03 0.797209 0.192E-02 0.021007 0.451E-04 17644.2101
216 -263.574528 0.265E-03 0.797357 0.191E-02 0.021013 0.438E-04 17696.7386
217 -263.574514 0.264E-03 0.797326 0.190E-02 0.021009 0.438E-04 17729.5898
218 -263.574554 0.266E-03 0.797431 0.190E-02 0.021020 0.449E-04 17814.2877
219 -263.574546 0.265E-03 0.797411 0.189E-02 0.021018 0.447E-04 17827.1605
220 -263.574579 0.266E-03 0.797572 0.189E-02 0.021024 0.450E-04 17855.9244
221 -263.574582 0.264E-03 0.797552 0.188E-02 0.021026 0.448E-04 17902.9300
222 -263.574560 0.264E-03 0.797445 0.187E-02 0.021022 0.448E-04 17931.9422
223 -263.574549 0.263E-03 0.797444 0.186E-02 0.021018 0.448E-04 17948.2474
224 -263.574551 0.262E-03 0.797431 0.186E-02 0.021020 0.446E-04 18012.1900
225 -263.574552 0.261E-03 0.797531 0.185E-02 0.021017 0.444E-04 18021.0264
226 -263.574529 0.261E-03 0.797408 0.185E-02 0.021013 0.444E-04 18066.7970
227 -263.574542 0.260E-03 0.797470 0.184E-02 0.021016 0.443E-04 18113.7700
228 -263.574546 0.259E-03 0.797518 0.183E-02 0.021016 0.441E-04 18193.0614
229 -263.574556 0.258E-03 0.797539 0.182E-02 0.021018 0.440E-04 18256.7955
230 -263.574571 0.257E-03 0.797589 0.182E-02 0.021022 0.439E-04 18282.4631
231 -263.574534 0.259E-03 0.797281 0.184E-02 0.021018 0.439E-04 18345.2314
232 -263.574529 0.257E-03 0.797207 0.183E-02 0.021018 0.438E-04 18395.8533
233 -263.574553 0.257E-03 0.797372 0.183E-02 0.021021 0.437E-04 18396.9161
234 -263.574541 0.257E-03 0.797255 0.182E-02 0.021020 0.435E-04 18457.9433
235 -263.574546 0.256E-03 0.797298 0.182E-02 0.021021 0.434E-04 18488.6176
236 -263.574577 0.256E-03 0.797510 0.182E-02 0.021025 0.434E-04 18514.8518
237 -263.574613 0.253E-03 0.797703 0.179E-02 0.021033 0.427E-04 18552.4194
238 -263.574619 0.252E-03 0.797745 0.179E-02 0.021033 0.425E-04 18561.6763
239 -263.574596 0.251E-03 0.797545 0.179E-02 0.021031 0.424E-04 18589.9453
240 -263.574593 0.250E-03 0.797458 0.178E-02 0.021032 0.422E-04 18605.4697
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.103209676229140E-002
-------
.. >>>>> [ RES MEM : 8.193180 GB ] [ VIRT MEM : 19.887123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27644.991454 s ] [ CPU TIME: 3504701.688876 s ] <<<<< ..
* Number of generators 5242867
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.994820 GB ] [ VIRT MEM : 19.687061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27645.144054 s ] [ CPU TIME: 3504701.841324 s ] <<<<< ..
* Number of selectors 5242867
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8569047216729418
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44918313
# PT2 -0.12541017 0.00025043
# rPT2 -0.12282686 0.00024527
#
# E+PT2 -263.57459330 0.00025043
# E+rPT2 -263.57200999 0.00024527
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.184675647641584E-003
E = -263.449183128876
Variance = 0.797457537436537 +/- 1.784529269052158E-003
PT norm = 0.145024469529426 +/- 1.455396194403070E-004
PT2 = -0.125410167630644 +/- 2.504284544314455E-004
rPT2 = -0.122826861200859 +/- 2.452699138700517E-004
E+PT2 = -263.574593296507 +/- 2.504284544314455E-004
E+rPT2 = -263.572009990077 +/- 2.452699138700517E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.40899010029
Vee = 296.636544979324
Vecp = 0.000000000000000E+000
T = 263.071721771647
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1286 -263.62154857
-0.1343 -263.62093582
-0.1407 -263.62114341
-0.1522 -263.62179494
-0.1860 -263.61148080
-0.2391 -263.60797645
-0.3051 -263.60413214
=========== ===================
* Number of unique alpha determinants 579272
* Number of unique beta determinants 579557
.. >>>>> [ RES MEM : 7.645172 GB ] [ VIRT MEM : 20.647533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27773.600226 s ] [ CPU TIME: 3518923.429143 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) 17.72970002144575
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4491831289 0.004185 0.175E-02
1 -263.4575111108 0.004795 0.119E-03
2 -263.4576675228 0.004823 0.993E-05
3 -263.4577004249 0.004925 0.243E-05
4 -263.4577061359 0.004946 0.385E-06
5 -263.4577071953 0.004939 0.811E-07
6 -263.4577074099 0.004938 0.158E-07
7 -263.4577074573 0.004941 0.379E-08
8 -263.4577074679 0.004943 0.730E-09
9 -263.4577074701 0.004944 0.138E-09
10 -263.4577074705 0.004944 0.269E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.503792 GB ] [ VIRT MEM : 34.635803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28956.951757 s ] [ CPU TIME: 3654312.062927 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.488110 GB ] [ VIRT MEM : 20.456097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28958.020330 s ] [ CPU TIME: 3654318.940249 s ] <<<<< ..
* Energy of state 1 -263.4577074704981
* S^2 of state 1 0.4944245444555847E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.480400 GB ] [ VIRT MEM : 20.456097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29012.378746 s ] [ CPU TIME: 3654883.992826 s ] <<<<< ..
* Number of generators 10485731
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.019669 GB ] [ VIRT MEM : 18.841236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29015.837103 s ] [ CPU TIME: 3655105.045058 s ] <<<<< ..
* Number of selectors 10485731
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4577074704981
.. >>>>> [ RES MEM : 7.885990 GB ] [ VIRT MEM : 19.727795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29020.522762 s ] [ CPU TIME: 3655597.340044 s ] <<<<< ..
* Number of generators 10485731
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.885990 GB ] [ VIRT MEM : 19.727795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29020.754925 s ] [ CPU TIME: 3655597.572032 s ] <<<<< ..
* Number of selectors 10485731
* pt2_n_tasks_max 870
* Number of tasks 13857808
* Number of fragmented tasks 60450
* Number of threads for PT2 128
* Memory (Gb) 58.37630879271776
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.575702 0.115E-02 0.759308 0.533E-02 0.019553 0.289E-03 426.8058
4 -263.576393 0.114E-02 0.763764 0.639E-02 0.019664 0.235E-03 490.9460
5 -263.574631 0.207E-02 0.753892 0.116E-01 0.019333 0.396E-03 555.7161
6 -263.573345 0.215E-02 0.742308 0.154E-01 0.019195 0.351E-03 611.1194
7 -263.573747 0.185E-02 0.743752 0.130E-01 0.019281 0.307E-03 675.0279
8 -263.574407 0.173E-02 0.749746 0.128E-01 0.019334 0.270E-03 722.4342
9 -263.573812 0.162E-02 0.745424 0.119E-01 0.019262 0.248E-03 768.8395
10 -263.574218 0.150E-02 0.747367 0.108E-01 0.019343 0.236E-03 790.5407
11 -263.574482 0.138E-02 0.748727 0.985E-02 0.019396 0.220E-03 817.5448
12 -263.574511 0.126E-02 0.748193 0.898E-02 0.019418 0.201E-03 866.0843
13 -263.574699 0.117E-02 0.749435 0.834E-02 0.019441 0.186E-03 913.6436
14 -263.574980 0.112E-02 0.751356 0.796E-02 0.019486 0.178E-03 958.1637
15 -263.574657 0.109E-02 0.748975 0.778E-02 0.019437 0.173E-03 1005.0061
16 -263.574724 0.102E-02 0.748569 0.728E-02 0.019474 0.166E-03 1044.3180
18 -263.575472 0.105E-02 0.755398 0.803E-02 0.019544 0.155E-03 1077.4167
19 -263.575423 0.994E-03 0.755751 0.760E-02 0.019521 0.149E-03 1128.4941
20 -263.575477 0.944E-03 0.756580 0.726E-02 0.019517 0.141E-03 1178.0208
21 -263.575286 0.918E-03 0.755620 0.696E-02 0.019479 0.140E-03 1205.8131
22 -263.575242 0.876E-03 0.756543 0.670E-02 0.019448 0.137E-03 1256.6611
23 -263.575105 0.848E-03 0.755295 0.652E-02 0.019432 0.132E-03 1273.3827
24 -263.575259 0.826E-03 0.757250 0.655E-02 0.019432 0.126E-03 1308.7663
25 -263.575028 0.825E-03 0.756044 0.640E-02 0.019384 0.130E-03 1349.4443
26 -263.575168 0.805E-03 0.757223 0.626E-02 0.019396 0.125E-03 1364.7466
27 -263.575264 0.781E-03 0.758500 0.615E-02 0.019399 0.121E-03 1407.1040
28 -263.575393 0.756E-03 0.759878 0.598E-02 0.019407 0.117E-03 1457.4577
29 -263.575434 0.730E-03 0.760685 0.583E-02 0.019398 0.113E-03 1499.6493
30 -263.575520 0.710E-03 0.761173 0.565E-02 0.019416 0.111E-03 1562.1403
31 -263.575353 0.707E-03 0.760413 0.552E-02 0.019383 0.112E-03 1594.0373
32 -263.575557 0.715E-03 0.761573 0.547E-02 0.019419 0.115E-03 1622.3338
33 -263.575418 0.707E-03 0.760173 0.548E-02 0.019406 0.112E-03 1680.3893
34 -263.575477 0.688E-03 0.760558 0.533E-02 0.019412 0.109E-03 1694.2645
35 -263.575729 0.715E-03 0.762570 0.556E-02 0.019444 0.111E-03 1714.8244
36 -263.575627 0.702E-03 0.761891 0.544E-02 0.019426 0.109E-03 1752.9601
37 -263.575665 0.684E-03 0.762007 0.529E-02 0.019438 0.107E-03 1760.9003
38 -263.575674 0.658E-03 0.762057 0.512E-02 0.019442 0.103E-03 1787.1079
39 -263.575719 0.642E-03 0.763001 0.508E-02 0.019436 0.101E-03 1816.5763
40 -263.575645 0.630E-03 0.762347 0.499E-02 0.019428 0.986E-04 1838.1132
41 -263.575587 0.617E-03 0.761892 0.489E-02 0.019420 0.965E-04 1879.9112
42 -263.575625 0.603E-03 0.761494 0.479E-02 0.019442 0.967E-04 1923.3016
43 -263.575669 0.591E-03 0.761870 0.469E-02 0.019445 0.945E-04 1975.3911
44 -263.575532 0.593E-03 0.760621 0.475E-02 0.019431 0.933E-04 1980.4921
45 -263.575362 0.605E-03 0.759319 0.482E-02 0.019407 0.944E-04 2006.2899
46 -263.575386 0.592E-03 0.759799 0.474E-02 0.019403 0.924E-04 2022.2186
47 -263.575494 0.582E-03 0.760237 0.465E-02 0.019428 0.911E-04 2090.1407
48 -263.575511 0.570E-03 0.760278 0.456E-02 0.019433 0.893E-04 2099.8434
49 -263.575600 0.565E-03 0.760579 0.447E-02 0.019454 0.900E-04 2124.2894
50 -263.575519 0.560E-03 0.759608 0.449E-02 0.019451 0.882E-04 2164.5040
51 -263.575579 0.552E-03 0.759912 0.441E-02 0.019463 0.873E-04 2182.0903
52 -263.575631 0.544E-03 0.760075 0.433E-02 0.019476 0.866E-04 2210.6085
53 -263.575573 0.536E-03 0.759631 0.427E-02 0.019469 0.853E-04 2225.7058
54 -263.575621 0.528E-03 0.760034 0.421E-02 0.019474 0.839E-04 2256.4058
55 -263.575587 0.516E-03 0.760109 0.408E-02 0.019460 0.828E-04 2276.2483
56 -263.575530 0.510E-03 0.759683 0.403E-02 0.019452 0.816E-04 2303.9733
58 -263.575556 0.495E-03 0.760375 0.395E-02 0.019445 0.794E-04 2329.1690
59 -263.575583 0.488E-03 0.760462 0.388E-02 0.019452 0.783E-04 2345.7813
60 -263.575546 0.481E-03 0.760178 0.383E-02 0.019446 0.772E-04 2362.9352
61 -263.575649 0.484E-03 0.760923 0.384E-02 0.019460 0.773E-04 2384.7859
62 -263.575812 0.503E-03 0.762012 0.393E-02 0.019485 0.801E-04 2405.5588
63 -263.575762 0.498E-03 0.761614 0.387E-02 0.019478 0.793E-04 2430.8133
64 -263.575805 0.492E-03 0.761964 0.382E-02 0.019481 0.781E-04 2452.7605
67 -263.575906 0.475E-03 0.762529 0.369E-02 0.019500 0.754E-04 2468.8399
68 -263.575814 0.477E-03 0.761917 0.368E-02 0.019487 0.755E-04 2488.4188
69 -263.575786 0.471E-03 0.761404 0.367E-02 0.019489 0.744E-04 2531.5948
71 -263.575978 0.490E-03 0.763193 0.398E-02 0.019510 0.741E-04 2570.5443
73 -263.576010 0.487E-03 0.763758 0.400E-02 0.019507 0.725E-04 2599.0665
74 -263.575973 0.487E-03 0.763788 0.397E-02 0.019495 0.732E-04 2627.9347
75 -263.576054 0.488E-03 0.764055 0.393E-02 0.019514 0.747E-04 2666.9906
77 -263.576035 0.477E-03 0.763910 0.384E-02 0.019512 0.728E-04 2690.5443
78 -263.576023 0.471E-03 0.763935 0.379E-02 0.019509 0.720E-04 2718.1215
80 -263.575945 0.473E-03 0.763529 0.375E-02 0.019494 0.729E-04 2763.7508
81 -263.575980 0.468E-03 0.763841 0.372E-02 0.019498 0.721E-04 2817.8694
84 -263.576131 0.468E-03 0.764755 0.368E-02 0.019523 0.725E-04 2824.9479
85 -263.576010 0.478E-03 0.763884 0.374E-02 0.019505 0.738E-04 2856.1803
86 -263.575956 0.476E-03 0.763455 0.372E-02 0.019498 0.733E-04 2881.6298
87 -263.575932 0.472E-03 0.763434 0.365E-02 0.019488 0.735E-04 2920.1057
89 -263.576015 0.465E-03 0.763935 0.358E-02 0.019502 0.726E-04 2929.8680
90 -263.575988 0.461E-03 0.763845 0.355E-02 0.019496 0.720E-04 2945.2288
91 -263.576094 0.468E-03 0.764364 0.354E-02 0.019517 0.744E-04 3015.0858
94 -263.576282 0.468E-03 0.765594 0.352E-02 0.019550 0.748E-04 3023.6803
95 -263.576267 0.463E-03 0.765409 0.349E-02 0.019548 0.740E-04 3034.5298
96 -263.576275 0.459E-03 0.765538 0.345E-02 0.019548 0.733E-04 3062.9296
97 -263.576262 0.454E-03 0.765565 0.342E-02 0.019543 0.727E-04 3100.2468
99 -263.576363 0.452E-03 0.766019 0.336E-02 0.019563 0.733E-04 3105.4700
100 -263.576382 0.448E-03 0.766211 0.334E-02 0.019566 0.726E-04 3111.3263
101 -263.576431 0.447E-03 0.766650 0.331E-02 0.019570 0.725E-04 3122.3010
103 -263.576434 0.438E-03 0.766611 0.325E-02 0.019571 0.711E-04 3154.6770
104 -263.576408 0.435E-03 0.766397 0.322E-02 0.019568 0.705E-04 3193.1102
105 -263.576397 0.431E-03 0.766425 0.319E-02 0.019565 0.698E-04 3227.5768
106 -263.576465 0.432E-03 0.766809 0.319E-02 0.019577 0.701E-04 3236.5187
107 -263.576441 0.428E-03 0.766759 0.316E-02 0.019570 0.698E-04 3248.5570
108 -263.576443 0.424E-03 0.766729 0.313E-02 0.019570 0.691E-04 3253.2471
109 -263.576372 0.426E-03 0.766306 0.313E-02 0.019558 0.696E-04 3259.9759
110 -263.576326 0.425E-03 0.766035 0.311E-02 0.019551 0.693E-04 3286.1293
111 -263.576379 0.425E-03 0.766603 0.313E-02 0.019555 0.688E-04 3319.1726
112 -263.576356 0.421E-03 0.766310 0.312E-02 0.019555 0.682E-04 3320.5917
113 -263.576457 0.430E-03 0.766980 0.316E-02 0.019570 0.692E-04 3347.9500
114 -263.576413 0.428E-03 0.766857 0.314E-02 0.019559 0.695E-04 3383.6990
115 -263.576379 0.426E-03 0.766698 0.312E-02 0.019552 0.692E-04 3395.9524
116 -263.576369 0.422E-03 0.766665 0.309E-02 0.019550 0.685E-04 3409.4709
118 -263.576500 0.425E-03 0.767539 0.310E-02 0.019571 0.690E-04 3434.1461
119 -263.576505 0.421E-03 0.767560 0.307E-02 0.019572 0.684E-04 3437.0071
120 -263.576508 0.418E-03 0.767658 0.305E-02 0.019570 0.679E-04 3459.3724
121 -263.576492 0.414E-03 0.767620 0.302E-02 0.019566 0.674E-04 3470.5367
122 -263.576464 0.412E-03 0.767503 0.300E-02 0.019561 0.671E-04 3480.7815
123 -263.576449 0.409E-03 0.767460 0.298E-02 0.019556 0.667E-04 3514.2974
124 -263.576433 0.406E-03 0.767362 0.295E-02 0.019554 0.662E-04 3549.9064
125 -263.576470 0.404E-03 0.767495 0.293E-02 0.019562 0.662E-04 3584.7442
126 -263.576496 0.402E-03 0.767643 0.291E-02 0.019566 0.658E-04 3604.0539
127 -263.576521 0.399E-03 0.767592 0.289E-02 0.019575 0.659E-04 3619.8063
128 -263.576477 0.399E-03 0.767353 0.288E-02 0.019567 0.660E-04 3636.6720
129 -263.576420 0.400E-03 0.766833 0.290E-02 0.019561 0.657E-04 3645.0832
131 -263.576399 0.395E-03 0.766848 0.285E-02 0.019551 0.648E-04 3665.6732
132 -263.576425 0.392E-03 0.767130 0.285E-02 0.019553 0.643E-04 3697.4418
133 -263.576432 0.389E-03 0.767254 0.283E-02 0.019552 0.638E-04 3698.5149
134 -263.576457 0.387E-03 0.767399 0.281E-02 0.019555 0.634E-04 3709.0407
135 -263.576455 0.385E-03 0.767299 0.279E-02 0.019557 0.630E-04 3713.3476
136 -263.576436 0.382E-03 0.767218 0.277E-02 0.019553 0.626E-04 3738.7048
137 -263.576392 0.382E-03 0.766879 0.277E-02 0.019547 0.625E-04 3761.0839
138 -263.576368 0.380E-03 0.766605 0.277E-02 0.019546 0.620E-04 3798.4196
139 -263.576418 0.380E-03 0.766821 0.275E-02 0.019558 0.627E-04 3800.7584
140 -263.576447 0.379E-03 0.766967 0.274E-02 0.019563 0.625E-04 3811.7317
141 -263.576430 0.376E-03 0.766837 0.272E-02 0.019561 0.621E-04 3829.4303
142 -263.576450 0.374E-03 0.767030 0.271E-02 0.019562 0.617E-04 3834.2745
143 -263.576428 0.370E-03 0.766849 0.269E-02 0.019559 0.611E-04 3881.3822
145 -263.576467 0.366E-03 0.767146 0.266E-02 0.019565 0.604E-04 3885.8670
146 -263.576464 0.364E-03 0.767205 0.264E-02 0.019563 0.600E-04 3898.8996
147 -263.576454 0.362E-03 0.767019 0.263E-02 0.019564 0.596E-04 3935.5830
149 -263.576491 0.360E-03 0.767302 0.263E-02 0.019569 0.592E-04 3951.1844
150 -263.576462 0.359E-03 0.767136 0.261E-02 0.019564 0.591E-04 3963.4529
151 -263.576467 0.357E-03 0.767215 0.260E-02 0.019564 0.587E-04 3974.7060
152 -263.576468 0.355E-03 0.767244 0.258E-02 0.019564 0.583E-04 4004.6512
153 -263.576440 0.353E-03 0.767111 0.257E-02 0.019558 0.582E-04 4020.0574
154 -263.576455 0.351E-03 0.767270 0.256E-02 0.019559 0.578E-04 4047.7584
155 -263.576437 0.349E-03 0.767209 0.254E-02 0.019555 0.576E-04 4078.0138
156 -263.576435 0.347E-03 0.767207 0.252E-02 0.019555 0.572E-04 4087.5683
157 -263.576396 0.347E-03 0.767031 0.251E-02 0.019547 0.574E-04 4102.4580
158 -263.576405 0.345E-03 0.767059 0.250E-02 0.019549 0.571E-04 4123.3714
159 -263.576388 0.346E-03 0.766962 0.251E-02 0.019545 0.569E-04 4127.9077
160 -263.576356 0.345E-03 0.766672 0.251E-02 0.019542 0.566E-04 4147.3894
161 -263.576383 0.344E-03 0.766873 0.250E-02 0.019546 0.565E-04 4153.9899
162 -263.576390 0.342E-03 0.766916 0.249E-02 0.019547 0.561E-04 4162.0181
163 -263.576361 0.341E-03 0.766742 0.248E-02 0.019542 0.560E-04 4190.0154
164 -263.576387 0.340E-03 0.766876 0.247E-02 0.019547 0.559E-04 4195.4783
165 -263.576396 0.338E-03 0.766873 0.245E-02 0.019549 0.556E-04 4213.3912
166 -263.576374 0.337E-03 0.766761 0.244E-02 0.019545 0.554E-04 4218.3777
167 -263.576420 0.338E-03 0.767184 0.246E-02 0.019550 0.552E-04 4237.1833
168 -263.576381 0.338E-03 0.766870 0.247E-02 0.019545 0.552E-04 4246.3633
169 -263.576352 0.337E-03 0.766623 0.247E-02 0.019541 0.549E-04 4279.3722
170 -263.576355 0.335E-03 0.766633 0.245E-02 0.019542 0.546E-04 4294.1344
171 -263.576322 0.335E-03 0.766489 0.244E-02 0.019535 0.548E-04 4319.7161
172 -263.576317 0.333E-03 0.766501 0.243E-02 0.019533 0.545E-04 4351.4596
174 -263.576360 0.332E-03 0.766888 0.242E-02 0.019538 0.543E-04 4378.1801
175 -263.576387 0.331E-03 0.767014 0.241E-02 0.019543 0.542E-04 4384.7619
176 -263.576409 0.332E-03 0.767163 0.241E-02 0.019546 0.543E-04 4408.2020
177 -263.576390 0.331E-03 0.767033 0.240E-02 0.019543 0.540E-04 4422.3512
178 -263.576425 0.331E-03 0.767293 0.240E-02 0.019548 0.539E-04 4474.2306
182 -263.576393 0.327E-03 0.767054 0.238E-02 0.019543 0.530E-04 4488.1803
183 -263.576401 0.325E-03 0.767101 0.236E-02 0.019544 0.528E-04 4497.5251
184 -263.576391 0.323E-03 0.767031 0.235E-02 0.019543 0.525E-04 4502.0426
186 -263.576400 0.320E-03 0.767110 0.233E-02 0.019544 0.519E-04 4513.7040
187 -263.576397 0.319E-03 0.767026 0.232E-02 0.019544 0.517E-04 4516.0824
188 -263.576448 0.321E-03 0.767351 0.233E-02 0.019553 0.522E-04 4526.4720
189 -263.576455 0.319E-03 0.767499 0.232E-02 0.019552 0.519E-04 4545.3032
190 -263.576453 0.318E-03 0.767513 0.231E-02 0.019552 0.517E-04 4573.2229
191 -263.576456 0.316E-03 0.767517 0.230E-02 0.019553 0.514E-04 4575.9728
192 -263.576430 0.315E-03 0.767517 0.229E-02 0.019544 0.515E-04 4605.9794
193 -263.576431 0.314E-03 0.767560 0.228E-02 0.019543 0.512E-04 4620.1096
194 -263.576403 0.313E-03 0.767393 0.228E-02 0.019538 0.512E-04 4633.1517
195 -263.576455 0.316E-03 0.767763 0.230E-02 0.019546 0.516E-04 4646.0035
196 -263.576502 0.318E-03 0.768074 0.230E-02 0.019553 0.518E-04 4656.2743
197 -263.576505 0.316E-03 0.768109 0.229E-02 0.019553 0.516E-04 4666.9994
198 -263.576527 0.316E-03 0.768253 0.229E-02 0.019556 0.514E-04 4704.9555
201 -263.576566 0.314E-03 0.768647 0.228E-02 0.019559 0.510E-04 4720.6184
203 -263.576578 0.312E-03 0.768636 0.226E-02 0.019563 0.507E-04 4730.0104
205 -263.576537 0.311E-03 0.768407 0.225E-02 0.019556 0.505E-04 4738.9876
206 -263.576585 0.313E-03 0.768729 0.226E-02 0.019563 0.507E-04 4749.5719
207 -263.576567 0.308E-03 0.768606 0.223E-02 0.019560 0.503E-04 4771.3573
208 -263.576574 0.307E-03 0.768753 0.222E-02 0.019558 0.501E-04 4778.8885
209 -263.576601 0.307E-03 0.768900 0.221E-02 0.019563 0.501E-04 4781.6188
210 -263.576613 0.305E-03 0.768945 0.220E-02 0.019566 0.499E-04 4808.6443
213 -263.576687 0.308E-03 0.769491 0.222E-02 0.019575 0.503E-04 4832.3475
215 -263.576669 0.306E-03 0.769339 0.220E-02 0.019573 0.499E-04 4843.6151
216 -263.576677 0.304E-03 0.769468 0.219E-02 0.019573 0.496E-04 4860.7144
217 -263.576688 0.303E-03 0.769539 0.218E-02 0.019575 0.495E-04 4882.3302
218 -263.576678 0.302E-03 0.769460 0.218E-02 0.019574 0.493E-04 4898.0048
220 -263.576679 0.301E-03 0.769349 0.216E-02 0.019577 0.492E-04 4904.7410
221 -263.576674 0.299E-03 0.769347 0.215E-02 0.019576 0.490E-04 4926.4857
222 -263.576663 0.298E-03 0.769295 0.214E-02 0.019573 0.488E-04 4930.9894
223 -263.576664 0.297E-03 0.769338 0.213E-02 0.019573 0.486E-04 4940.8106
224 -263.576654 0.296E-03 0.769216 0.213E-02 0.019572 0.484E-04 4967.0150
227 -263.576668 0.288E-03 0.769352 0.207E-02 0.019574 0.469E-04 5002.1752
228 -263.576648 0.287E-03 0.769204 0.207E-02 0.019571 0.468E-04 5016.3277
230 -263.576630 0.285E-03 0.769037 0.206E-02 0.019569 0.465E-04 5025.3577
231 -263.576643 0.284E-03 0.769117 0.205E-02 0.019571 0.463E-04 5039.2105
232 -263.576632 0.283E-03 0.768997 0.204E-02 0.019571 0.461E-04 5082.6626
235 -263.576613 0.282E-03 0.768853 0.204E-02 0.019569 0.458E-04 5089.1886
237 -263.576612 0.280E-03 0.768956 0.203E-02 0.019567 0.456E-04 5122.9301
239 -263.576635 0.279E-03 0.769044 0.202E-02 0.019571 0.454E-04 5124.7187
241 -263.576597 0.279E-03 0.768810 0.201E-02 0.019565 0.453E-04 5131.0407
242 -263.576633 0.280E-03 0.768949 0.201E-02 0.019573 0.458E-04 5142.5812
244 -263.576645 0.278E-03 0.768984 0.200E-02 0.019576 0.456E-04 5164.6493
245 -263.576658 0.277E-03 0.769051 0.199E-02 0.019579 0.455E-04 5174.3981
247 -263.576682 0.271E-03 0.769170 0.196E-02 0.019584 0.446E-04 5209.8158
249 -263.576659 0.270E-03 0.768952 0.195E-02 0.019582 0.443E-04 5211.5428
250 -263.576685 0.270E-03 0.769165 0.195E-02 0.019585 0.442E-04 5213.3918
251 -263.576700 0.269E-03 0.769292 0.195E-02 0.019587 0.441E-04 5238.7790
252 -263.576706 0.268E-03 0.769296 0.194E-02 0.019588 0.439E-04 5249.1638
254 -263.576699 0.267E-03 0.769281 0.193E-02 0.019586 0.437E-04 5281.9908
256 -263.576694 0.264E-03 0.769280 0.191E-02 0.019585 0.434E-04 5290.0684
257 -263.576702 0.264E-03 0.769356 0.191E-02 0.019586 0.432E-04 5296.0857
258 -263.576688 0.263E-03 0.769229 0.190E-02 0.019584 0.431E-04 5305.1192
259 -263.576688 0.262E-03 0.769183 0.190E-02 0.019585 0.429E-04 5318.4067
260 -263.576685 0.261E-03 0.769203 0.189E-02 0.019583 0.428E-04 5331.3723
262 -263.576670 0.259E-03 0.769105 0.188E-02 0.019581 0.425E-04 5343.3105
263 -263.576654 0.259E-03 0.768984 0.187E-02 0.019578 0.424E-04 5352.5463
264 -263.576646 0.258E-03 0.768868 0.187E-02 0.019579 0.422E-04 5368.0321
265 -263.576657 0.257E-03 0.768982 0.187E-02 0.019579 0.421E-04 5376.2565
266 -263.576658 0.257E-03 0.769030 0.186E-02 0.019578 0.417E-04 5388.3707
267 -263.576675 0.256E-03 0.769169 0.186E-02 0.019580 0.416E-04 5402.6791
268 -263.576671 0.255E-03 0.769176 0.186E-02 0.019579 0.415E-04 5411.6347
269 -263.576670 0.254E-03 0.769208 0.185E-02 0.019578 0.413E-04 5417.5473
270 -263.576675 0.254E-03 0.769243 0.184E-02 0.019579 0.412E-04 5445.1757
271 -263.576704 0.254E-03 0.769377 0.184E-02 0.019584 0.414E-04 5448.5665
272 -263.576708 0.253E-03 0.769386 0.183E-02 0.019585 0.412E-04 5459.4610
273 -263.576726 0.253E-03 0.769554 0.183E-02 0.019587 0.411E-04 5475.9875
276 -263.576733 0.251E-03 0.769622 0.183E-02 0.019587 0.407E-04 5488.6218
277 -263.576735 0.250E-03 0.769685 0.182E-02 0.019586 0.405E-04 5493.2872
278 -263.576729 0.249E-03 0.769639 0.182E-02 0.019585 0.404E-04 5510.5220
279 -263.576724 0.249E-03 0.769557 0.181E-02 0.019586 0.402E-04 5511.5820
280 -263.576706 0.248E-03 0.769413 0.181E-02 0.019583 0.402E-04 5526.7644
281 -263.576686 0.248E-03 0.769244 0.181E-02 0.019581 0.401E-04 5533.8333
282 -263.576677 0.248E-03 0.769186 0.181E-02 0.019579 0.400E-04 5539.1886
283 -263.576672 0.247E-03 0.769200 0.180E-02 0.019577 0.399E-04 5553.3631
284 -263.576652 0.247E-03 0.769075 0.180E-02 0.019574 0.399E-04 5559.5927
285 -263.576666 0.246E-03 0.769162 0.180E-02 0.019576 0.398E-04 5568.0462
286 -263.576657 0.246E-03 0.769043 0.179E-02 0.019576 0.397E-04 5577.7868
287 -263.576656 0.245E-03 0.769096 0.179E-02 0.019575 0.396E-04 5589.6752
288 -263.576642 0.244E-03 0.769009 0.178E-02 0.019572 0.395E-04 5600.2808
290 -263.576660 0.241E-03 0.769190 0.176E-02 0.019573 0.389E-04 5613.6556
291 -263.576675 0.241E-03 0.769287 0.176E-02 0.019575 0.388E-04 5631.7784
293 -263.576669 0.240E-03 0.769220 0.175E-02 0.019575 0.387E-04 5652.1428
294 -263.576687 0.240E-03 0.769384 0.175E-02 0.019577 0.386E-04 5659.3581
296 -263.576636 0.241E-03 0.769001 0.176E-02 0.019570 0.388E-04 5672.6547
297 -263.576620 0.241E-03 0.768890 0.176E-02 0.019568 0.387E-04 5690.3483
298 -263.576629 0.240E-03 0.768982 0.175E-02 0.019568 0.386E-04 5692.0578
299 -263.576637 0.239E-03 0.768994 0.175E-02 0.019570 0.385E-04 5707.7876
300 -263.576640 0.239E-03 0.769095 0.174E-02 0.019570 0.384E-04 5711.7744
301 -263.576637 0.238E-03 0.769061 0.174E-02 0.019570 0.382E-04 5715.8730
302 -263.576621 0.238E-03 0.768969 0.174E-02 0.019567 0.382E-04 5737.6916
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.956699993935194E-002
-------
.. >>>>> [ RES MEM : 9.929379 GB ] [ VIRT MEM : 21.602322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34801.623193 s ] [ CPU TIME: 4313226.377080 s ] <<<<< ..
* Number of generators 10485731
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.923931 GB ] [ VIRT MEM : 21.596870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34801.892402 s ] [ CPU TIME: 4313226.646114 s ] <<<<< ..
* Number of selectors 10485731
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45770747
# PT2 -0.11891374 0.00023751
# rPT2 -0.11663161 0.00023295
#
# E+PT2 -263.57662121 0.00023751
# E+rPT2 -263.57433908 0.00023295
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.944245444555847E-003
E = -263.457707470498
Variance = 0.768969153171188 +/- 1.735643371112916E-003
PT norm = 0.139882092990318 +/- 1.365880141641729E-004
PT2 = -0.118913738767860 +/- 2.375073439983476E-004
rPT2 = -0.116631608099255 +/- 2.329492264975970E-004
E+PT2 = -263.576621209266 +/- 2.375073439983476E-004
E+rPT2 = -263.574339078597 +/- 2.329492264975970E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.43144759472
Vee = 296.626333713426
Vecp = 0.000000000000000E+000
T = 263.095866190357
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1228 -263.61818641
-0.1286 -263.61972602
-0.1343 -263.62005625
-0.1407 -263.62047864
-0.1522 -263.62121658
-0.1860 -263.61275061
-0.2391 -263.60896139
=========== ===================
Wall time: 9:40:19
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