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CBD/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 25/01/2021 10:24:03
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.0.97:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001646 s ] [ CPU TIME: 0.248062 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002984 s ] [ CPU TIME: 0.305892 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006451 s ] [ CPU TIME: 0.456397 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007641 s ] [ CPU TIME: 0.508036 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020119 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023535 s ] [ CPU TIME: 1.198080 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026452 s ] [ CPU TIME: 1.325236 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020199 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030704 s ] [ CPU TIME: 1.492251 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020248 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034695 s ] [ CPU TIME: 1.651883 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020458 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038132 s ] [ CPU TIME: 1.801378 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020458 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039067 s ] [ CPU TIME: 1.842734 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021938 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221488 s ] [ CPU TIME: 11.252405 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022076 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.282211 s ] [ CPU TIME: 15.276274 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022099 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.285573 s ] [ CPU TIME: 15.503133 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288153 s ] [ CPU TIME: 15.677428 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 254.538990020752 MB
Number of AO integrals : 22021383
cpu time : 449.337899000000 s
wall time : 7.64205598831177 s ( x 58.7980380786591 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.260860 GB ] [ VIRT MEM : 5.414680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.715892 s ] [ CPU TIME: 451.685973 s ] <<<<< ..
Buffers : 73.84235 MB / core
11.76471 % in 4.13739991188049 s 102.849380493164 MB
66.17647 % in 7.49339199066162 s 355.772869110107 MB
Molecular integrals provided:
Size of MO map 352.713100433350 MB
Number of MO integrals: 18437883
cpu time : 610.534382000000 s
wall time : 10.7571599483490 s ( x 56.7560940742268 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.128548 GB ] [ VIRT MEM : 6.336002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.440472 s ] [ CPU TIME: 1061.856700 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.128548 GB ] [ VIRT MEM : 6.336002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.442082 s ] [ CPU TIME: 1061.967852 s ] <<<<< ..
* Number of determinants 2281
* Dimension of the psi arrays 100000
Read psi_coef 2281 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.129810 GB ] [ VIRT MEM : 6.336002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.457079 s ] [ CPU TIME: 1062.738054 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.129810 GB ] [ VIRT MEM : 6.336002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.457686 s ] [ CPU TIME: 1062.780588 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.132832 GB ] [ VIRT MEM : 6.338989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.492720 s ] [ CPU TIME: 1064.650920 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.132904 GB ] [ VIRT MEM : 6.338989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.514203 s ] [ CPU TIME: 1066.102827 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.132904 GB ] [ VIRT MEM : 6.338989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.514845 s ] [ CPU TIME: 1066.147752 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.133152 GB ] [ VIRT MEM : 6.341976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.516327 s ] [ CPU TIME: 1066.244598 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.148624 GB ] [ VIRT MEM : 6.359577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.519119 s ] [ CPU TIME: 1066.434729 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.148624 GB ] [ VIRT MEM : 6.359577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.519730 s ] [ CPU TIME: 1066.477365 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.148624 GB ] [ VIRT MEM : 6.359577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.520944 s ] [ CPU TIME: 1066.561425 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.148624 GB ] [ VIRT MEM : 6.359577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.521543 s ] [ CPU TIME: 1066.603081 s ] <<<<< ..
* Number of unique alpha determinants 1141
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.149101 GB ] [ VIRT MEM : 6.370060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.529064 s ] [ CPU TIME: 1067.103652 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.149101 GB ] [ VIRT MEM : 6.370060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.530550 s ] [ CPU TIME: 1067.206409 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.151176 GB ] [ VIRT MEM : 6.436279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.546198 s ] [ CPU TIME: 1068.251386 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.151176 GB ] [ VIRT MEM : 6.436279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.546868 s ] [ CPU TIME: 1068.296899 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.151176 GB ] [ VIRT MEM : 6.436279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.553468 s ] [ CPU TIME: 1068.738426 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.151176 GB ] [ VIRT MEM : 6.436279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.554919 s ] [ CPU TIME: 1068.836647 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.452919 s ] [ CPU TIME: 1177.727003 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.453580 s ] [ CPU TIME: 1177.767693 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.454721 s ] [ CPU TIME: 1177.837393 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.455572 s ] [ CPU TIME: 1177.889851 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.455848 s ] [ CPU TIME: 1177.907228 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.056343 GB ] [ VIRT MEM : 8.343513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.456534 s ] [ CPU TIME: 1177.949427 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.062260 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.465783 s ] [ CPU TIME: 1178.531598 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.062260 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.466394 s ] [ CPU TIME: 1178.570658 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.062458 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.467715 s ] [ CPU TIME: 1178.652874 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.062458 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.468764 s ] [ CPU TIME: 1178.722263 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.469833 s ] [ CPU TIME: 1178.792935 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.470765 s ] [ CPU TIME: 1178.855139 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.471690 s ] [ CPU TIME: 1178.916789 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.472271 s ] [ CPU TIME: 1178.954836 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.062698 GB ] [ VIRT MEM : 8.352840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.472554 s ] [ CPU TIME: 1178.974539 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2281
* Number of threads for diagonalization 72
* Memory(Gb) 0.6520338356494904E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6611009594 0.000000 0.315E-23 -153.6439965577 2.000000 0.995E-11
2 -153.6611009594 0.000000 0.548E-22 -153.6439965577 2.000000 0.110E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.065266 GB ] [ VIRT MEM : 8.369503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.566745 s ] [ CPU TIME: 1185.444106 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.065266 GB ] [ VIRT MEM : 8.369503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.567861 s ] [ CPU TIME: 1185.521686 s ] <<<<< ..
* Energy of state 1 -153.6611009593796
* S^2 of state 1 0.3577080147422341E-25
* Energy of state 2 -153.6439965577465
* S^2 of state 2 2.000000023159966
* Saved determinants 2281
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.671102 s ] [ CPU TIME: 1191.020516 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.583835
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.671953 s ] [ CPU TIME: 1191.080739 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.673992 s ] [ CPU TIME: 1191.225068 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.674663 s ] [ CPU TIME: 1191.272420 s ] <<<<< ..
* Number of generators 361
.. >>>>> [ RES MEM : 3.065651 GB ] [ VIRT MEM : 8.369934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.674935 s ] [ CPU TIME: 1191.292206 s ] <<<<< ..
* Number of selectors 361
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6611009593796
* PT2 Energy denominator -153.6439965577465
.. >>>>> [ RES MEM : 3.070175 GB ] [ VIRT MEM : 8.380405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.684517 s ] [ CPU TIME: 1191.967887 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.070175 GB ] [ VIRT MEM : 8.380405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.684797 s ] [ CPU TIME: 1191.988387 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 1
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4256967928260565E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 124
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 3.072598 GB ] [ VIRT MEM : 8.386139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.755433 s ] [ CPU TIME: 1196.090501 s ] <<<<< ..
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.072849 GB ] [ VIRT MEM : 8.386139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.134445 s ] [ CPU TIME: 1206.610046 s ] <<<<< ..
* Number of generators 360
.. >>>>> [ RES MEM : 3.072849 GB ] [ VIRT MEM : 8.386139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.134726 s ] [ CPU TIME: 1206.630759 s ] <<<<< ..
* Number of selectors 360
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 360
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258742630481720E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1073680059 0.150 1.3925800700 0.1933610322 1.7882
359 -154.2041036797 0.00 1.5770903667 0.2420719489 2.4002
========== ================= =========== =============== =============== =================
n_d = 3225
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.583835
.. >>>>> [ RES MEM : 3.110378 GB ] [ VIRT MEM : 8.418911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.558406 s ] [ CPU TIME: 1375.847414 s ] <<<<< ..
* Number of generators 361
.. >>>>> [ RES MEM : 3.110378 GB ] [ VIRT MEM : 8.418911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.558694 s ] [ CPU TIME: 1375.868835 s ] <<<<< ..
* Number of selectors 361
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.157670 0.8638042
# Total weight 1.157670 2.231928
* Correlation ratio -0.9372150916161657E-12
Summary at N_det = 2281
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.66110096 -153.64399656
# Excit. (au) 0.00000000 0.01710440
# Excit. (eV) 0.00000000 0.46543466
# PT2 -0.64907205 ************** -0.56010712 0.00000000
# rPT2 -0.48521130 ************** -0.45094579 0.00000000
#
# E+PT2 -154.31017301 ************** -154.20410368 0.00000000
# E+rPT2 -154.14631226 ************** -154.09494235 0.00000000
# Excit. (au) 0.00000000 ************** 0.10606933 **************
# Excit. (eV) 0.00000000 ************** 2.88629463 **************
# ============ ============================= =============================
N_det = 2281
N_states = 2
N_sop = 1141
* State 1
< S^2 > = 3.577080147422341E-026
E = -153.661100959380
Variance = 1.63952189673537
PT norm = 0.581128294424747
PT2 = -0.649072051023378
rPT2 = -0.485211297763791
E+PT2 = -154.310173010403 +/- 3.402823466385289E+038
E+rPT2 = -154.146312257143 +/- 2.543767502517867E+038
* State 2
< S^2 > = 2.00000002315997
E = -153.643996557747
Variance = 1.57709036668423
PT norm = 0.492008078099525
PT2 = -0.560107122002494
rPT2 = -0.450945794639100
E+PT2 = -154.204103679749 +/- 0.000000000000000E+000
E+rPT2 = -154.094942352386 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.710440163304838E-002 0.465434657149116
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.106069330653932 2.88629462790220
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.136990475773473E-002 1.39784685378893
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.110378 GB ] [ VIRT MEM : 8.418911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.561972 s ] [ CPU TIME: 1376.096768 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385717800406
Ven = -555.233425631925
Vee = 149.258739388106
Vecp = 0.000000000000000E+000
T = 153.475013504398
State 2
---------
Vnn = 98.8385717800406
Ven = -555.007143964231
Vee = 148.982054331677
Vecp = 0.000000000000000E+000
T = 153.542521294768
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.127781 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.584118 s ] [ CPU TIME: 1377.622631 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.127781 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.587145 s ] [ CPU TIME: 1377.824443 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.127781 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.589945 s ] [ CPU TIME: 1378.015381 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.127781 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.606920 s ] [ CPU TIME: 1379.174430 s ] <<<<< ..
* Number of unique alpha determinants 1755
* Number of unique beta determinants 1755
.. >>>>> [ RES MEM : 3.129734 GB ] [ VIRT MEM : 8.442371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.667661 s ] [ CPU TIME: 1383.468859 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5510
* Number of threads for diagonalization 72
* Memory(Gb) 0.1261650025844574E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6611060350 0.000006 0.111E+00 -153.6440418940 1.999992 0.552E-01
2 -153.7621843976 0.000144 0.422E-02 -153.7132471225 2.000001 0.137E-01
3 -153.7664010132 0.000016 0.300E-03 -153.7177706331 1.999998 0.421E-03
4 -153.7666950930 0.000004 0.271E-04 -153.7181247262 1.999998 0.282E-04
5 -153.7667203667 0.000001 0.570E-05 -153.7181440335 2.000000 0.918E-06
6 -153.7667250392 0.000000 0.706E-06 -153.7181450090 2.000000 0.536E-07
7 -153.7667256757 0.000000 0.262E-07 -153.7181450650 2.000000 0.242E-08
8 -153.7667257046 0.000000 0.677E-09 -153.7181450680 2.000000 0.841E-10
9 -153.7667257053 0.000000 0.282E-10 -153.7181450681 2.000000 0.385E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.139248 GB ] [ VIRT MEM : 8.448818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.023317 s ] [ CPU TIME: 1408.977775 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.139248 GB ] [ VIRT MEM : 8.448818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.023653 s ] [ CPU TIME: 1409.003458 s ] <<<<< ..
* Energy of state 1 -153.7667257053261
* S^2 of state 1 0.6758319520710853E-10
* Energy of state 2 -153.7181450680507
* S^2 of state 2 2.000000056076804
* Saved determinants 5510
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.157670 0.8638042
# Total weight 1.157670 1.965863
.. >>>>> [ RES MEM : 3.139324 GB ] [ VIRT MEM : 8.448822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.235884 s ] [ CPU TIME: 1419.668750 s ] <<<<< ..
* Number of generators 3907
.. >>>>> [ RES MEM : 3.139324 GB ] [ VIRT MEM : 8.448822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.236175 s ] [ CPU TIME: 1419.690598 s ] <<<<< ..
* Number of selectors 3907
* Number of comb teeth 45
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7667257053261
* PT2 Energy denominator -153.7181450680507
.. >>>>> [ RES MEM : 3.140076 GB ] [ VIRT MEM : 8.448822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.250467 s ] [ CPU TIME: 1420.712680 s ] <<<<< ..
* Number of generators 1312
.. >>>>> [ RES MEM : 3.140076 GB ] [ VIRT MEM : 8.448822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.250746 s ] [ CPU TIME: 1420.733446 s ] <<<<< ..
* Number of selectors 1312
* Number of comb teeth 35
* pt2_n_tasks_max 1
* Number of tasks 1312
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7795944899320602E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2502142476 0.434E-03 1.4503682602 0.1889397658 14.5786
552 -154.2501885476 0.00 1.4499884965 0.1889440486 14.6622
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.219589 GB ] [ VIRT MEM : 8.516766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.948000 s ] [ CPU TIME: 2461.456259 s ] <<<<< ..
* Number of generators 2600
.. >>>>> [ RES MEM : 3.219589 GB ] [ VIRT MEM : 8.516766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.948302 s ] [ CPU TIME: 2461.477889 s ] <<<<< ..
* Number of selectors 2600
* Number of comb teeth 39
* pt2_n_tasks_max 1
* Number of tasks 2600
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7802323997020721E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1762538704 0.704E-03 1.4379501564 0.1681096057 5.3372
========== ================= =========== =============== =============== =================
n_d = 7792
Using pt2-matching weight in selection
# PT2 weight 1.157670 0.8638042
# Total weight 1.157670 1.965863
.. >>>>> [ RES MEM : 3.219978 GB ] [ VIRT MEM : 8.512928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.978958 s ] [ CPU TIME: 2885.792663 s ] <<<<< ..
* Number of generators 3907
.. >>>>> [ RES MEM : 3.219978 GB ] [ VIRT MEM : 8.512928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.979348 s ] [ CPU TIME: 2885.820447 s ] <<<<< ..
* Number of selectors 3907
* Number of comb teeth 45
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.244891 0.8032833
# Total weight 1.244891 1.828128
* Correlation ratio 0.2061948846371664
Summary at N_det = 5510
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.76672571 -153.71814507
# Excit. (au) 0.00000000 0.04858064
# Excit. (eV) 0.00000000 1.32194699
# PT2 -0.48346284 0.00000000 -0.45805453 0.00005500
# rPT2 -0.40663212 0.00000000 -0.39212695 0.00004709
#
# E+PT2 -154.25018855 0.00000000 -154.17619959 0.00005500
# E+rPT2 -154.17335783 0.00000000 -154.11027202 0.00004709
# Excit. (au) 0.00000000 0.00000000 0.07398895 0.00005500
# Excit. (eV) 0.00000000 0.00000000 2.01334274 0.00149675
# ============ ============================= =============================
N_det = 5510
N_states = 2
N_sop = 1748
* State 1
< S^2 > = 6.758319520710853E-011
E = -153.766725705326
Variance = 1.44998849653941
PT norm = 0.434676947362819
PT2 = -0.483462842304565
rPT2 = -0.406632122753458
E+PT2 = -154.250188547631 +/- 0.000000000000000E+000
E+rPT2 = -154.173357828080 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000005607680
E = -153.718145068051
Variance = 1.43709264278366
PT norm = 0.410034330277168
PT2 = -0.458054526883847
rPT2 = -0.392126947798750
E+PT2 = -154.176199594935 +/- 5.500437761353926E-005
E+rPT2 = -154.110272015849 +/- 4.708762263719846E-005
-----
Variational Energy difference (au | eV)
Delta E = 4.858063727539275E-002 1.32194698998822
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.398895269611050E-002 2.01334273888884
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.308581223009924E-002 1.71665305903231
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.414437952288
Vee = 149.156558455166
Vecp = 0.000000000000000E+000
T = 153.652582011755
State 2
---------
Vnn = 98.8385717800406
Ven = -554.950454403239
Vee = 148.794249992550
Vecp = 0.000000000000000E+000
T = 153.599487562598
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4852 -154.31331346
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4509 -154.21247011 0.10084335 2.74408829
=========== =================== =================== ===================
* Number of unique alpha determinants 3153
* Number of unique beta determinants 3153
.. >>>>> [ RES MEM : 3.221752 GB ] [ VIRT MEM : 8.516838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.104829 s ] [ CPU TIME: 2894.636726 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 13314
* Number of threads for diagonalization 72
* Memory(Gb) 0.2709610015153885E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.7667274916 0.000002 0.403E-01 -153.7181454077 2.000000 0.203E-01
2 -153.8418930158 0.000008 0.255E-02 -153.7587405989 2.000001 0.220E-02
3 -153.8430057198 0.000001 0.151E-03 -153.7594633541 2.000000 0.115E-03
4 -153.8431101697 0.000001 0.762E-05 -153.7595828093 2.000000 0.118E-04
5 -153.8431183232 0.000000 0.751E-06 -153.7595942909 2.000000 0.432E-06
6 -153.8431193369 0.000000 0.717E-07 -153.7595949172 2.000000 0.262E-07
7 -153.8431194380 0.000000 0.535E-08 -153.7595949505 2.000000 0.221E-08
8 -153.8431194448 0.000000 0.279E-09 -153.7595949532 2.000000 0.140E-09
9 -153.8431194452 0.000000 0.152E-10 -153.7595949533 2.000000 0.689E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.237843 GB ] [ VIRT MEM : 8.528763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.715835 s ] [ CPU TIME: 2938.518798 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.233994 GB ] [ VIRT MEM : 8.522800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.716798 s ] [ CPU TIME: 2938.588807 s ] <<<<< ..
* Energy of state 1 -153.8431194451517
* S^2 of state 1 0.1673142578893113E-10
* Energy of state 2 -153.7595949533395
* S^2 of state 2 2.000000035237941
* Saved determinants 13314
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.244891 0.8032833
# Total weight 1.244891 1.765408
.. >>>>> [ RES MEM : 3.227802 GB ] [ VIRT MEM : 8.516838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.231216 s ] [ CPU TIME: 2965.567635 s ] <<<<< ..
* Number of generators 11677
.. >>>>> [ RES MEM : 3.227802 GB ] [ VIRT MEM : 8.516838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.231537 s ] [ CPU TIME: 2965.591326 s ] <<<<< ..
* Number of selectors 11677
* Number of comb teeth 83
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.8431194451517
* PT2 Energy denominator -153.7595949533395
.. >>>>> [ RES MEM : 3.232262 GB ] [ VIRT MEM : 8.519939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.245830 s ] [ CPU TIME: 2966.615998 s ] <<<<< ..
* Number of generators 4687
.. >>>>> [ RES MEM : 3.232262 GB ] [ VIRT MEM : 8.519939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.246113 s ] [ CPU TIME: 2966.637010 s ] <<<<< ..
* Number of selectors 4687
* Number of comb teeth 66
* pt2_n_tasks_max 1
* Number of tasks 4687
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1634995434060693
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2303145980 0.509E-03 1.2743112969 0.1357621803 21.0880
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.428841 GB ] [ VIRT MEM : 8.686558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.013465 s ] [ CPU TIME: 4499.415894 s ] <<<<< ..
* Number of generators 6998
.. >>>>> [ RES MEM : 3.428841 GB ] [ VIRT MEM : 8.686558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.013764 s ] [ CPU TIME: 4499.437585 s ] <<<<< ..
* Number of selectors 6998
* Number of comb teeth 57
* pt2_n_tasks_max 1
* Number of tasks 6998
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1636135185509920
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1669884425 0.373E-03 1.3400633709 0.1415447695 10.7421
========== ================= =========== =============== =============== =================
n_d = 18828
Using pt2-matching weight in selection
# PT2 weight 1.244891 0.8032833
# Total weight 1.244891 1.765408
.. >>>>> [ RES MEM : 3.429779 GB ] [ VIRT MEM : 8.686684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.824409 s ] [ CPU TIME: 5332.115691 s ] <<<<< ..
* Number of generators 11677
.. >>>>> [ RES MEM : 3.429779 GB ] [ VIRT MEM : 8.686684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.824714 s ] [ CPU TIME: 5332.138497 s ] <<<<< ..
* Number of selectors 11677
* Number of comb teeth 83
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.137377 0.8792163
# Total weight 1.137377 1.932289
* Correlation ratio 0.3478271114590787
Summary at N_det = 13314
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.84311945 -153.75959495
# Excit. (au) 0.00000000 0.08352449
# Excit. (eV) 0.00000000 2.27281808
# PT2 -0.38768131 0.00001684 -0.40760250 0.00008879
# rPT2 -0.34128312 0.00001483 -0.35705213 0.00007778
#
# E+PT2 -154.23080075 0.00001684 -154.16719746 0.00008879
# E+rPT2 -154.18440256 0.00001483 -154.11664708 0.00007778
# Excit. (au) 0.00000000 0.00002382 0.06360330 0.00009037
# Excit. (eV) 0.00000000 0.00064809 1.73073450 0.00245923
# ============ ============================= =============================
N_det = 13314
N_states = 2
N_sop = 2978
* State 1
< S^2 > = 1.673142578893113E-011
E = -153.843119445152
Variance = 1.27533663550090
PT norm = 0.368716949337940
PT2 = -0.387681306533521
rPT2 = -0.341283119465851
E+PT2 = -154.230800751685 +/- 1.684102866818789E-005
E+rPT2 = -154.184402564618 +/- 1.482547314515933E-005
* State 2
< S^2 > = 2.00000003523794
E = -153.759594953340
Variance = 1.34122338582957
PT norm = 0.376267212612230
PT2 = -0.407602503007671
rPT2 = -0.357052128371037
E+PT2 = -154.167197456347 +/- 8.879197973369806E-005
E+rPT2 = -154.116647081711 +/- 7.778010466633035E-005
-----
Variational Energy difference (au | eV)
Delta E = 8.352449181217025E-002 2.27281807596465
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.360329533801995E-002 1.73073449713712
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.775548290698907E-002 1.84372132000544
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.425165599908
Vee = 149.035378878681
Vecp = 0.000000000000000E+000
T = 153.708095496034
State 2
---------
Vnn = 98.8385717800406
Ven = -554.922241583391
Vee = 148.673750744103
Vecp = 0.000000000000000E+000
T = 153.650324105908
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4066 -154.24208335
-0.4852 -154.27789643
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3921 -154.18154352 0.06053984 1.64737347
-0.4509 -154.20098067 0.07691575 2.09298506
=========== =================== =================== ===================
* Number of unique alpha determinants 6353
* Number of unique beta determinants 6353
.. >>>>> [ RES MEM : 3.432178 GB ] [ VIRT MEM : 8.686684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.082090 s ] [ CPU TIME: 5350.426720 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 32146
* Number of threads for diagonalization 72
* Memory(Gb) 0.6152445822954178E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8431223435 0.000003 0.342E-01 -153.7595977016 2.000000 0.237E-01
2 -153.9208674904 0.000005 0.295E-02 -153.8136681903 2.000001 0.334E-02
3 -153.9221698367 0.000001 0.177E-03 -153.8148537993 2.000000 0.191E-03
4 -153.9223434328 0.000000 0.127E-04 -153.8151086055 1.999998 0.179E-04
5 -153.9223603216 0.000000 0.101E-05 -153.8151319066 2.000000 0.659E-06
6 -153.9223617006 0.000000 0.884E-07 -153.8151329877 2.000000 0.413E-07
7 -153.9223618288 0.000000 0.853E-08 -153.8151330424 2.000000 0.213E-08
8 -153.9223618411 0.000000 0.565E-09 -153.8151330458 2.000000 0.171E-09
9 -153.9223618418 0.000000 0.254E-10 -153.8151330460 2.000000 0.879E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.480843 GB ] [ VIRT MEM : 9.086735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.906095 s ] [ CPU TIME: 5481.306469 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.466663 GB ] [ VIRT MEM : 9.064892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.908299 s ] [ CPU TIME: 5481.464875 s ] <<<<< ..
* Energy of state 1 -153.9223618418040
* S^2 of state 1 0.1722273636702544E-10
* Energy of state 2 -153.8151330459802
* S^2 of state 2 2.000000033696983
* Saved determinants 32146
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.137377 0.8792163
# Total weight 1.137377 1.872840
.. >>>>> [ RES MEM : 3.469662 GB ] [ VIRT MEM : 9.067894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.595497 s ] [ CPU TIME: 5512.927672 s ] <<<<< ..
* Number of generators 30326
.. >>>>> [ RES MEM : 3.469662 GB ] [ VIRT MEM : 9.067894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.595854 s ] [ CPU TIME: 5512.953806 s ] <<<<< ..
* Number of selectors 30326
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -153.9223618418040
* PT2 Energy denominator -153.8151330459802
.. >>>>> [ RES MEM : 3.462227 GB ] [ VIRT MEM : 9.058670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.621470 s ] [ CPU TIME: 5514.766933 s ] <<<<< ..
* Number of generators 12160
.. >>>>> [ RES MEM : 3.462227 GB ] [ VIRT MEM : 9.058670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.621776 s ] [ CPU TIME: 5514.789470 s ] <<<<< ..
* Number of selectors 12160
* Number of comb teeth 91
* pt2_n_tasks_max 2
* Number of tasks 12490
* Number of fragmented tasks 330
* Number of threads for PT2 72
* Memory (Gb) 0.3699221879243851
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2225022538 0.169E-02 1.0787244622 0.0952719229 17.9684
27 -154.2232496178 0.237E-03 1.0829386025 0.0953677902 19.5800
29 -154.2232730772 0.220E-03 1.0831028341 0.0953709096 20.7890
30 -154.2232975512 0.214E-03 1.0832118969 0.0953773323 21.8131
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.855064 GB ] [ VIRT MEM : 9.361988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.522652 s ] [ CPU TIME: 7067.866716 s ] <<<<< ..
* Number of generators 18203
.. >>>>> [ RES MEM : 3.855064 GB ] [ VIRT MEM : 9.361988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.522978 s ] [ CPU TIME: 7067.891071 s ] <<<<< ..
* Number of selectors 18203
* Number of comb teeth 76
* pt2_n_tasks_max 2
* Number of tasks 18531
* Number of fragmented tasks 328
* Number of threads for PT2 72
* Memory (Gb) 0.3702204741910100
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1595020615 0.460E-03 1.2039832471 0.1117884536 10.2335
11 -154.1600274764 0.292E-03 1.2058876228 0.1119322473 11.3460
========== ================= =========== =============== =============== =================
n_d = 45461
Using pt2-matching weight in selection
# PT2 weight 1.137377 0.8792163
# Total weight 1.137377 1.872840
.. >>>>> [ RES MEM : 3.901112 GB ] [ VIRT MEM : 9.406178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.716512 s ] [ CPU TIME: 7934.191712 s ] <<<<< ..
* Number of generators 30326
.. >>>>> [ RES MEM : 3.901112 GB ] [ VIRT MEM : 9.406178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.716862 s ] [ CPU TIME: 7934.217769 s ] <<<<< ..
* Number of selectors 30326
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 0.7707689 1.297406
# Total weight 0.7707689 2.763635
* Correlation ratio 0.4874330736013033
Summary at N_det = 32146
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.92236184 -153.81513305
# Excit. (au) 0.00000000 0.10722880
# Excit. (eV) 0.00000000 2.91784529
# PT2 -0.30093571 0.00021429 -0.34494829 0.00025089
# rPT2 -0.27473246 0.00019563 -0.31022192 0.00022564
#
# E+PT2 -154.22329755 0.00021429 -154.16008134 0.00025089
# E+rPT2 -154.19709430 0.00019563 -154.12535496 0.00022564
# Excit. (au) 0.00000000 0.00030305 0.06321621 0.00032995
# Excit. (eV) 0.00000000 0.00824628 1.72020145 0.00897836
# ============ ============================= =============================
N_det = 32146
N_states = 2
N_sop = 5596
* State 1
< S^2 > = 1.722273636702544E-011
E = -153.922361841804
Variance = 1.08321189685083
PT norm = 0.308832207410286
PT2 = -0.300935709357022
rPT2 = -0.274732460197822
E+PT2 = -154.223297551161 +/- 2.142852993746581E-004
E+rPT2 = -154.197094302002 +/- 1.956269251236763E-004
* State 2
< S^2 > = 2.00000003369698
E = -153.815133045980
Variance = 1.20615497806042
PT norm = 0.334575010766078
PT2 = -0.344948292142509
rPT2 = -0.310221915137796
E+PT2 = -154.160081338123 +/- 2.508940086695862E-004
E+rPT2 = -154.125354961118 +/- 2.256361942905997E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.107228795823744 2.91784529452973
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.321621303825681E-002 1.72020144714543
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 7.173934088376654E-002 1.95212765957417
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.444907352399
Vee = 148.920789515943
Vecp = 0.000000000000000E+000
T = 153.763184214612
State 2
---------
Vnn = 98.8385717800406
Ven = -554.752270670671
Vee = 148.443446985238
Vecp = 0.000000000000000E+000
T = 153.655118859413
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3413 -154.24948796
-0.4066 -154.24630753
-0.4852 -154.26438414
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3571 -154.18303941 0.06644855 1.80815776
-0.3921 -154.18248925 0.06381828 1.73658454
-0.4509 -154.19308247 0.07130167 1.94021806
=========== =================== =================== ===================
* Number of unique alpha determinants 13450
* Number of unique beta determinants 13450
.. >>>>> [ RES MEM : 3.923931 GB ] [ VIRT MEM : 9.455624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.394987 s ] [ CPU TIME: 7982.757339 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 77609
* Number of threads for diagonalization 72
* Memory(Gb) 0.1427832804620266
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9223661970 0.000003 0.267E-01 -153.8151332172 2.000000 0.284E-01
2 -153.9942810378 0.000003 0.177E-02 -153.8899949497 2.000001 0.294E-02
3 -153.9952132957 0.000001 0.120E-03 -153.8913808842 2.000000 0.198E-03
4 -153.9953430557 0.000000 0.661E-05 -153.8916640081 1.999999 0.221E-04
5 -153.9953541117 0.000000 0.371E-06 -153.8916960584 2.000000 0.696E-06
6 -153.9953547919 0.000000 0.219E-07 -153.8916974436 2.000000 0.303E-07
7 -153.9953548337 0.000000 0.174E-08 -153.8916974981 2.000000 0.161E-08
8 -153.9953548369 0.000000 0.122E-09 -153.8916975007 2.000000 0.947E-10
9 -153.9953548372 0.000000 0.526E-11 -153.8916975008 2.000000 0.576E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.018280 GB ] [ VIRT MEM : 9.565975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.521173 s ] [ CPU TIME: 8350.919920 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.983746 GB ] [ VIRT MEM : 9.513233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.525778 s ] [ CPU TIME: 8351.251254 s ] <<<<< ..
* Energy of state 1 -153.9953548371559
* S^2 of state 1 0.3246133578678514E-11
* Energy of state 2 -153.8916975008390
* S^2 of state 2 2.000000022869481
* Saved determinants 77609
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7707689 1.297406
# Total weight 0.7707689 2.713304
.. >>>>> [ RES MEM : 3.957340 GB ] [ VIRT MEM : 9.478073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.925410 s ] [ CPU TIME: 8400.726924 s ] <<<<< ..
* Number of generators 75460
.. >>>>> [ RES MEM : 3.957340 GB ] [ VIRT MEM : 9.478073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.925884 s ] [ CPU TIME: 8400.761747 s ] <<<<< ..
* Number of selectors 75460
* Number of comb teeth 100
* pt2_n_tasks_max 8
* PT2 Energy denominator -153.9953548371559
* PT2 Energy denominator -153.8916975008390
.. >>>>> [ RES MEM : 3.981853 GB ] [ VIRT MEM : 9.495766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.978896 s ] [ CPU TIME: 8404.568108 s ] <<<<< ..
* Number of generators 25618
.. >>>>> [ RES MEM : 3.981853 GB ] [ VIRT MEM : 9.495766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.979230 s ] [ CPU TIME: 8404.593076 s ] <<<<< ..
* Number of selectors 25618
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 26746
* Number of fragmented tasks 564
* Number of threads for PT2 72
* Memory (Gb) 0.8679717811197043
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2234863506 0.151E-03 0.8969426474 0.0660818924 21.7935
20 -154.2221977268 0.249E-03 0.8895918240 0.0658494294 25.6591
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.775146 GB ] [ VIRT MEM : 10.112545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.532013 s ] [ CPU TIME: 10294.158181 s ] <<<<< ..
* Number of generators 49945
.. >>>>> [ RES MEM : 4.775146 GB ] [ VIRT MEM : 10.112545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.532423 s ] [ CPU TIME: 10294.187560 s ] <<<<< ..
* Number of selectors 49945
* Number of comb teeth 98
* pt2_n_tasks_max 5
* Number of tasks 60717
* Number of fragmented tasks 9053
* Number of threads for PT2 72
* Memory (Gb) 0.8692511325702071
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1572163662 0.937E-03 1.0079539369 0.0790899655 11.2896
4 -154.1569572037 0.689E-03 1.0073319124 0.0789996940 13.8349
7 -154.1569796819 0.430E-03 1.0068397288 0.0790116842 17.0410
9 -154.1569736996 0.318E-03 1.0059017136 0.0790419418 21.3375
========== ================= =========== =============== =============== =================
n_d = 109755
Using pt2-matching weight in selection
# PT2 weight 0.7707689 1.297406
# Total weight 0.7707689 2.713304
.. >>>>> [ RES MEM : 4.985657 GB ] [ VIRT MEM : 10.317451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172.108469 s ] [ CPU TIME: 11830.420458 s ] <<<<< ..
* Number of generators 75460
.. >>>>> [ RES MEM : 4.985657 GB ] [ VIRT MEM : 10.317451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172.109006 s ] [ CPU TIME: 11830.459300 s ] <<<<< ..
* Number of selectors 75460
* Number of comb teeth 100
* pt2_n_tasks_max 8
Using pt2-matching weight in selection
# PT2 weight 0.5364155 1.864227
# Total weight 0.5364155 3.898714
* Correlation ratio 0.6110527033893900
Summary at N_det = 77609
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.99535484 -153.89169750
# Excit. (au) 0.00000000 0.10365734
# Excit. (eV) 0.00000000 2.82066089
# PT2 -0.22676213 0.00023373 -0.26546051 0.00030022
# rPT2 -0.21275929 0.00021930 -0.24600120 0.00027821
#
# E+PT2 -154.22211697 0.00023373 -154.15715801 0.00030022
# E+rPT2 -154.20811413 0.00021930 -154.13769870 0.00027821
# Excit. (au) 0.00000000 0.00033054 0.06495896 0.00038047
# Excit. (eV) 0.00000000 0.00899455 1.76762394 0.01035321
# ============ ============================= =============================
N_det = 77609
N_states = 2
N_sop = 10961
* State 1
< S^2 > = 3.246133578678514E-012
E = -153.995354837156
Variance = 0.889548296527417
PT norm = 0.256545088862355
PT2 = -0.226762128990392
rPT2 = -0.212759294609815
E+PT2 = -154.222116966146 +/- 2.337295459815132E-004
E+rPT2 = -154.208114131766 +/- 2.192964652162266E-004
* State 2
< S^2 > = 2.00000002286948
E = -153.891697500839
Variance = 1.00631971332513
PT norm = 0.281251664699755
PT2 = -0.265460508463716
rPT2 = -0.246001198899277
E+PT2 = -154.157158009303 +/- 3.002174664049179E-004
E+rPT2 = -154.137698699738 +/- 2.782103337838207E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.103657336316871 2.82066089329985
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.495895684354752E-002 1.76762394007538
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 7.041543202740286E-002 1.91610225056672
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.457307845048
Vee = 148.816185518733
Vecp = 0.000000000000000E+000
T = 153.807195709119
State 2
---------
Vnn = 98.8385717800406
Ven = -554.586152561501
Vee = 148.177702704397
Vecp = 0.000000000000000E+000
T = 153.678180576225
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2747 -154.24594617
-0.3413 -154.24752544
-0.4066 -154.24647622
-0.4852 -154.25729039
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3102 -154.18498211 0.06096406 1.65891722
-0.3571 -154.18432408 0.06320136 1.71979732
-0.3921 -154.18379339 0.06268284 1.70568751
-0.4509 -154.18891425 0.06837614 1.86061017
=========== =================== =================== ===================
* Number of unique beta determinants 30823
* Number of unique alpha determinants 30823
.. >>>>> [ RES MEM : 5.031326 GB ] [ VIRT MEM : 10.356609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.053196 s ] [ CPU TIME: 11969.326350 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 187374
* Number of threads for diagonalization 72
* Memory(Gb) 0.3396765291690826
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9953549615 0.000000 0.139E-01 -153.8916979456 2.000000 0.300E-01
2 -154.0362722140 0.000001 0.531E-03 -153.9816549928 2.000001 0.207E-02
3 -154.0365955229 0.000000 0.464E-04 -153.9829811931 2.000000 0.144E-03
4 -154.0366428591 0.000000 0.178E-05 -153.9831993750 2.000000 0.209E-04
5 -154.0366461059 0.000000 0.112E-06 -153.9832276849 2.000000 0.133E-05
6 -154.0366463213 0.000000 0.557E-08 -153.9832300137 2.000000 0.108E-06
7 -154.0366463323 0.000000 0.411E-09 -153.9832301496 2.000000 0.328E-08
8 -154.0366463330 0.000000 0.344E-10 -153.9832301552 2.000000 0.152E-09
9 -154.0366463331 0.000000 0.173E-11 -153.9832301554 2.000000 0.698E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.321587 GB ] [ VIRT MEM : 10.699932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.280577 s ] [ CPU TIME: 13128.025710 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.237942 GB ] [ VIRT MEM : 10.573948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.290322 s ] [ CPU TIME: 13128.727403 s ] <<<<< ..
* Energy of state 1 -154.0366463331126
* S^2 of state 1 0.1540146186752887E-12
* Energy of state 2 -153.9832301554148
* S^2 of state 2 1.999999928462257
* Saved determinants 187374
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5364155 1.864227
# Total weight 0.5364155 3.887445
.. >>>>> [ RES MEM : 5.125389 GB ] [ VIRT MEM : 10.457836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.426446 s ] [ CPU TIME: 13199.747647 s ] <<<<< ..
* Number of generators 184024
.. >>>>> [ RES MEM : 5.125389 GB ] [ VIRT MEM : 10.457836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.427163 s ] [ CPU TIME: 13199.798409 s ] <<<<< ..
* Number of selectors 184024
* Number of comb teeth 100
* pt2_n_tasks_max 19
* PT2 Energy denominator -154.0366463331126
* PT2 Energy denominator -153.9832301554148
.. >>>>> [ RES MEM : 5.186573 GB ] [ VIRT MEM : 10.520588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.574977 s ] [ CPU TIME: 13210.118721 s ] <<<<< ..
* Number of generators 38222
.. >>>>> [ RES MEM : 5.186573 GB ] [ VIRT MEM : 10.520588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.575452 s ] [ CPU TIME: 13210.152558 s ] <<<<< ..
* Number of selectors 38222
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 49385
* Number of fragmented tasks 9685
* Number of threads for PT2 72
* Memory (Gb) 2.069415174201131
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2238700433 0.392E-03 0.7817065651 0.0511269807 22.2266
15 -154.2239903170 0.327E-03 0.7798797106 0.0512261794 23.5663
17 -154.2239636810 0.288E-03 0.7799159002 0.0512090328 24.6517
18 -154.2240904097 0.300E-03 0.7808795208 0.0512197850 26.3818
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.895046 GB ] [ VIRT MEM : 10.853226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.454203 s ] [ CPU TIME: 15082.096463 s ] <<<<< ..
* Number of generators 146137
.. >>>>> [ RES MEM : 5.895046 GB ] [ VIRT MEM : 10.853226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.454846 s ] [ CPU TIME: 15082.142421 s ] <<<<< ..
* Number of selectors 146137
* Number of comb teeth 100
* pt2_n_tasks_max 15
* Number of tasks 200125
* Number of fragmented tasks 20580
* Number of threads for PT2 72
* Memory (Gb) 2.075172394476831
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1611685358 0.745E-03 0.7507052695 0.0476309064 21.5858
4 -154.1608114006 0.736E-03 0.7483832050 0.0475752368 24.6370
5 -154.1616484309 0.105E-02 0.7526623070 0.0477491128 26.1400
6 -154.1621664136 0.100E-02 0.7548772342 0.0478775595 34.8358
8 -154.1619752678 0.783E-03 0.7547112836 0.0477977765 38.3240
12 -154.1608365355 0.759E-03 0.7485608361 0.0475789794 41.4198
13 -154.1610682521 0.736E-03 0.7501047218 0.0476148064 45.8118
17 -154.1612465356 0.645E-03 0.7516506699 0.0476292384 54.9008
20 -154.1611758254 0.554E-03 0.7513872216 0.0476151270 56.9614
21 -154.1611692503 0.527E-03 0.7513155131 0.0476180681 58.2598
25 -154.1612846219 0.461E-03 0.7522324814 0.0476381203 60.4838
26 -154.1613354544 0.446E-03 0.7523883005 0.0476508415 65.8308
28 -154.1613413325 0.414E-03 0.7528495402 0.0476341479 70.7348
31 -154.1612834019 0.391E-03 0.7527491734 0.0476118169 73.9828
34 -154.1612110209 0.354E-03 0.7525812495 0.0475890682 76.0550
35 -154.1612798773 0.350E-03 0.7529681213 0.0476023821 77.2138
36 -154.1612798655 0.340E-03 0.7528406024 0.0476067380 80.7555
40 -154.1611428408 0.315E-03 0.7517164327 0.0475962423 85.7415
41 -154.1611809397 0.310E-03 0.7518859752 0.0476038742 89.2226
========== ================= =========== =============== =============== =================
n_d = 264986
Using pt2-matching weight in selection
# PT2 weight 0.5364155 1.864227
# Total weight 0.5364155 3.887445
.. >>>>> [ RES MEM : 6.208103 GB ] [ VIRT MEM : 11.139637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.593490 s ] [ CPU TIME: 21495.635290 s ] <<<<< ..
* Number of generators 184024
.. >>>>> [ RES MEM : 6.208103 GB ] [ VIRT MEM : 11.139637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.594204 s ] [ CPU TIME: 21495.687764 s ] <<<<< ..
* Number of selectors 184024
* Number of comb teeth 100
* pt2_n_tasks_max 19
Using pt2-matching weight in selection
# PT2 weight 0.6469500 1.545714
# Total weight 0.6469500 3.223256
* Correlation ratio 0.6780554942909200
Summary at N_det = 187374
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.03664633 -153.98323016
# Excit. (au) 0.00000000 0.05341618
# Excit. (eV) 0.00000000 1.45352880
# PT2 -0.18744408 0.00029987 -0.17795078 0.00030991
# rPT2 -0.17831102 0.00028526 -0.16986457 0.00029583
#
# E+PT2 -154.22409041 0.00029987 -154.16118094 0.00030991
# E+rPT2 -154.21495736 0.00028526 -154.15309473 0.00029583
# Excit. (au) 0.00000000 0.00042408 0.06290947 0.00043124
# Excit. (eV) 0.00000000 0.01153973 1.71185454 0.01173458
# ============ ============================= =============================
N_det = 187374
N_states = 2
N_sop = 21014
* State 1
< S^2 > = 1.540146186752887E-013
E = -154.036646333113
Variance = 0.780879520838787
PT norm = 0.226317884833812
PT2 = -0.187444076624528
rPT2 = -0.178311024297648
E+PT2 = -154.224090409737 +/- 2.998676923296549E-004
E+rPT2 = -154.214957357410 +/- 2.852568954749037E-004
* State 2
< S^2 > = 1.99999992846226
E = -153.983230155415
Variance = 0.751885975164237
PT norm = 0.218183120880567
PT2 = -0.177950784327844
rPT2 = -0.169864572577511
E+PT2 = -154.161180939743 +/- 3.099117414676536E-004
E+rPT2 = -154.153094727992 +/- 2.958291288234464E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.341617769778395E-002 1.45352879839699
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.290946999446759E-002 1.71185454051392
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.186262941790233E-002 1.68336854636479
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.483518715364
Vee = 148.770526854326
Vecp = 0.000000000000000E+000
T = 153.837773747885
State 2
---------
Vnn = 98.8385717800406
Ven = -554.460630781395
Vee = 147.930036270225
Vecp = 0.000000000000000E+000
T = 153.708792575714
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2128 -154.25037924
-0.2747 -154.24764078
-0.3413 -154.24802076
-0.4066 -154.24716903
-0.4852 -154.25468619
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2460 -154.18744403 0.06293521 1.71255503
-0.3102 -154.18658394 0.06105684 1.66144192
-0.3571 -154.18595169 0.06206906 1.68898591
-0.3921 -154.18544802 0.06172101 1.67951488
-0.4509 -154.18777202 0.06691417 1.82082807
=========== =================== =================== ===================
* Number of unique beta determinants 66666
* Number of unique alpha determinants 66666
.. >>>>> [ RES MEM : 6.349701 GB ] [ VIRT MEM : 11.274651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 319.452964 s ] [ CPU TIME: 22130.774146 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 452377
* Number of threads for diagonalization 72
* Memory(Gb) 0.7970101796090603
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0366470288 0.000000 0.171E-01 -153.9832302198 2.000000 0.210E-01
2 -154.0908876470 0.000001 0.816E-03 -154.0524007124 2.000001 0.870E-03
3 -154.0914132126 0.000000 0.570E-04 -154.0532897741 2.000000 0.110E-03
4 -154.0914825309 0.000000 0.181E-05 -154.0534085343 2.000000 0.103E-04
5 -154.0914861529 0.000000 0.127E-06 -154.0534337963 1.999998 0.338E-05
6 -154.0914864019 0.000000 0.627E-08 -154.0534371866 2.000000 0.276E-06
7 -154.0914864143 0.000000 0.331E-09 -154.0534374878 2.000000 0.254E-07
8 -154.0914864150 0.000000 0.265E-10 -154.0534375185 2.000000 0.109E-08
9 -154.0914864151 0.000000 0.166E-11 -154.0534375207 2.000000 0.119E-09
10 -154.0914864151 0.000000 0.771E-13 -154.0534375209 2.000000 0.760E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.888241 GB ] [ VIRT MEM : 11.897171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.395290 s ] [ CPU TIME: 28095.249626 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.463718 GB ] [ VIRT MEM : 11.390324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.447362 s ] [ CPU TIME: 28098.991972 s ] <<<<< ..
* Energy of state 1 -154.0914864150557
* S^2 of state 1 0.7367307137024619E-13
* Energy of state 2 -154.0534375208639
* S^2 of state 2 1.999999942398785
* Saved determinants 452377
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6469500 1.545714
# Total weight 0.6469500 3.272551
.. >>>>> [ RES MEM : 6.026535 GB ] [ VIRT MEM : 10.951122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.770128 s ] [ CPU TIME: 28226.550745 s ] <<<<< ..
* Number of generators 446538
.. >>>>> [ RES MEM : 6.026535 GB ] [ VIRT MEM : 10.951122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.771576 s ] [ CPU TIME: 28226.655189 s ] <<<<< ..
* Number of selectors 446538
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.0914864150557
* PT2 Energy denominator -154.0534375208639
.. >>>>> [ RES MEM : 6.181854 GB ] [ VIRT MEM : 11.109459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.148138 s ] [ CPU TIME: 28253.699983 s ] <<<<< ..
* Number of generators 70821
.. >>>>> [ RES MEM : 6.181854 GB ] [ VIRT MEM : 11.109459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.148632 s ] [ CPU TIME: 28253.736168 s ] <<<<< ..
* Number of selectors 70821
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 91727
* Number of fragmented tasks 14918
* Number of threads for PT2 72
* Memory (Gb) 4.970199296884239
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2289997744 0.197E-02 0.6233750125 0.0343399861 19.5361
6 -154.2284664248 0.920E-03 0.6216582831 0.0342142966 28.8699
14 -154.2289532909 0.448E-03 0.6252214753 0.0342589547 31.8186
15 -154.2287892213 0.449E-03 0.6242477111 0.0342339507 35.1627
19 -154.2285619427 0.344E-03 0.6228823101 0.0341846811 38.2877
20 -154.2286341132 0.334E-03 0.6236235554 0.0341889372 39.5917
22 -154.2287752213 0.354E-03 0.6245281271 0.0342081642 41.5619
23 -154.2287131068 0.344E-03 0.6241727513 0.0341921164 43.4367
24 -154.2287520284 0.354E-03 0.6240327634 0.0342137501 44.4407
27 -154.2286810603 0.328E-03 0.6234257482 0.0342119450 49.3996
30 -154.2286975069 0.297E-03 0.6229941069 0.0342424129 52.5317
31 -154.2286904763 0.287E-03 0.6232012099 0.0342344378 55.8107
34 -154.2286897732 0.273E-03 0.6229144852 0.0342436969 58.1259
35 -154.2288007881 0.287E-03 0.6238419017 0.0342536145 61.3764
39 -154.2290166805 0.265E-03 0.6246045595 0.0343084899 62.4987
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.570793 GB ] [ VIRT MEM : 10.759850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.778864 s ] [ CPU TIME: 32944.080594 s ] <<<<< ..
* Number of generators 376543
.. >>>>> [ RES MEM : 6.570793 GB ] [ VIRT MEM : 10.759850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.780006 s ] [ CPU TIME: 32944.162032 s ] <<<<< ..
* Number of selectors 376543
* Number of comb teeth 100
* pt2_n_tasks_max 38
* Number of tasks 607617
* Number of fragmented tasks 36474
* Number of threads for PT2 72
* Memory (Gb) 4.986464774645865
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1706340431 0.106E-02 0.5575949632 0.0276913576 45.6578
4 -154.1712968179 0.102E-02 0.5594275218 0.0278613297 52.2278
5 -154.1705051995 0.992E-03 0.5554704578 0.0277012993 61.3088
7 -154.1705023394 0.805E-03 0.5557006156 0.0277062162 73.2209
10 -154.1702278657 0.577E-03 0.5562091100 0.0275875690 75.0758
11 -154.1701371918 0.529E-03 0.5551352215 0.0275889438 86.3098
12 -154.1701162409 0.482E-03 0.5548413118 0.0275881272 88.6257
14 -154.1704181183 0.485E-03 0.5567643128 0.0276334566 95.7378
17 -154.1703117984 0.428E-03 0.5564568617 0.0276023654 108.0516
18 -154.1704644627 0.407E-03 0.5572228637 0.0276407691 112.0516
19 -154.1704683599 0.385E-03 0.5570554844 0.0276514509 119.8468
22 -154.1705805426 0.352E-03 0.5577320873 0.0276720487 121.0918
23 -154.1705467111 0.338E-03 0.5574597765 0.0276706509 128.1569
25 -154.1704661365 0.380E-03 0.5568425445 0.0276623571 129.2808
26 -154.1704721054 0.365E-03 0.5570049829 0.0276588999 130.3679
27 -154.1705668023 0.364E-03 0.5572999848 0.0276840137 136.6748
28 -154.1706217281 0.355E-03 0.5577480500 0.0276919451 160.4407
33 -154.1708164084 0.329E-03 0.5584046135 0.0277417497 176.1508
39 -154.1706542927 0.290E-03 0.5573930958 0.0277202603 178.0718
41 -154.1706300842 0.277E-03 0.5575374800 0.0277079526 183.4468
42 -154.1704811279 0.271E-03 0.5568103916 0.0276744006 192.4950
43 -154.1704852464 0.265E-03 0.5567865333 0.0276782664 193.5108
44 -154.1704742263 0.259E-03 0.5568772288 0.0276701817 195.5850
45 -154.1705237502 0.258E-03 0.5574138115 0.0276720153 197.0316
46 -154.1705407936 0.253E-03 0.5574136140 0.0276778141 198.0538
47 -154.1705536287 0.248E-03 0.5575028537 0.0276806302 208.5258
49 -154.1705552003 0.240E-03 0.5576848760 0.0276751421 209.8648
50 -154.1704958297 0.223E-03 0.5573736674 0.0276613130 212.6978
51 -154.1705060982 0.219E-03 0.5573019692 0.0276676101 214.7347
53 -154.1705203707 0.213E-03 0.5573473451 0.0276706458 221.2221
54 -154.1706103793 0.228E-03 0.5576435537 0.0276949389 226.7296
58 -154.1705764753 0.222E-03 0.5573293597 0.0276906140 229.6347
59 -154.1705748494 0.218E-03 0.5573156053 0.0276912039 232.8246
61 -154.1705612824 0.199E-03 0.5572149602 0.0276892428 233.8556
62 -154.1705763795 0.196E-03 0.5574261070 0.0276874542 236.5028
========== ================= =========== =============== =============== =================
n_d = 639757
Using pt2-matching weight in selection
# PT2 weight 0.6469500 1.545714
# Total weight 0.6469500 3.272551
.. >>>>> [ RES MEM : 7.465305 GB ] [ VIRT MEM : 11.546249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 718.189728 s ] [ CPU TIME: 49964.619361 s ] <<<<< ..
* Number of generators 446538
.. >>>>> [ RES MEM : 7.465305 GB ] [ VIRT MEM : 11.546249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 718.191129 s ] [ CPU TIME: 49964.719225 s ] <<<<< ..
* Number of selectors 446538
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 1.121550 0.8916233
# Total weight 1.121550 1.887724
* Correlation ratio 0.7639701230831595
Summary at N_det = 452377
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.09148642 -154.05343752
# Excit. (au) 0.00000000 0.03804889
# Excit. (eV) 0.00000000 1.03536355
# PT2 -0.13753027 0.00026478 -0.11713886 0.00019615
# rPT2 -0.13296832 0.00025600 -0.11398296 0.00019087
#
# E+PT2 -154.22901668 0.00026478 -154.17057638 0.00019615
# E+rPT2 -154.22445474 0.00025600 -154.16742048 0.00019087
# Excit. (au) 0.00000000 0.00037446 0.05844030 0.00032952
# Excit. (eV) 0.00000000 0.01018964 1.59024221 0.00896679
# ============ ============================= =============================
N_det = 452377
N_states = 2
N_sop = 45050
* State 1
< S^2 > = 7.367307137024619E-014
E = -154.091486415056
Variance = 0.624604559453614
PT norm = 0.185225510873627
PT2 = -0.137530265419933
rPT2 = -0.132968323054278
E+PT2 = -154.229016680476 +/- 2.647846913115067E-004
E+rPT2 = -154.224454738110 +/- 2.560016609190142E-004
* State 2
< S^2 > = 1.99999994239878
E = -154.053437520864
Variance = 0.557426106965358
PT norm = 0.166395475295819
PT2 = -0.117138858670226
rPT2 = -0.113982960667293
E+PT2 = -154.170576379534 +/- 1.961497728500934E-004
E+rPT2 = -154.167420481531 +/- 1.908652013300984E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.804889419183155E-002 1.03536355161709
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.844030094153856E-002 1.59024220875761
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.703425657881667E-002 1.55198177790831
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.521361142471
Vee = 148.715442526634
Vecp = 0.000000000000000E+000
T = 153.875860420741
State 2
---------
Vnn = 98.8385717800406
Ven = -554.561184053302
Vee = 147.908622295718
Vecp = 0.000000000000000E+000
T = 153.760552456680
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1783 -154.25230599
-0.2128 -154.25165706
-0.2747 -154.24962752
-0.3413 -154.24922491
-0.4066 -154.24835810
-0.4852 -154.25349557
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1699 -154.19664104 0.05566495 1.51472096
-0.2460 -154.19226337 0.05939369 1.61618534
-0.3102 -154.19050349 0.05912404 1.60884765
-0.3571 -154.18948273 0.05974217 1.62566801
-0.3921 -154.18876852 0.05958959 1.62151586
-0.4509 -154.18969455 0.06380102 1.73611485
=========== =================== =================== ===================
* Number of unique beta determinants 131153
* Number of unique alpha determinants 131153
.. >>>>> [ RES MEM : 7.232872 GB ] [ VIRT MEM : 11.307541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 755.668120 s ] [ CPU TIME: 52622.121766 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1092169
* Number of threads for diagonalization 72
* Memory(Gb) 1.836009077727795
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0914864873 0.000000 0.143E-01 -154.0534377116 2.000000 0.101E-01
2 -154.1387811036 0.000001 0.453E-03 -154.0878257017 2.000001 0.144E-02
3 -154.1392514183 0.000000 0.703E-04 -154.0890717502 2.000000 0.174E-03
4 -154.1393093917 0.000000 0.141E-05 -154.0898718736 2.000000 0.296E-04
5 -154.1393122133 0.000000 0.845E-07 -154.0899289756 2.000000 0.186E-05
6 -154.1393123535 0.000000 0.351E-08 -154.0899325499 2.000000 0.159E-06
7 -154.1393123605 0.000000 0.199E-09 -154.0899328207 2.000000 0.102E-07
8 -154.1393123609 0.000000 0.102E-10 -154.0899328412 2.000000 0.785E-09
9 -154.1393123609 0.000000 0.607E-12 -154.0899328426 2.000000 0.514E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 7.815186 GB ] [ VIRT MEM : 12.133713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1079.727164 s ] [ CPU TIME: 75450.348907 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.838741 GB ] [ VIRT MEM : 10.912998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1079.851209 s ] [ CPU TIME: 75454.801239 s ] <<<<< ..
* Energy of state 1 -154.1393123608707
* S^2 of state 1 0.2737325348836384E-12
* Energy of state 2 -154.0899328426384
* S^2 of state 2 2.000000005082117
* Saved determinants 1092169
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.121550 0.8916233
# Total weight 1.121550 1.971516
.. >>>>> [ RES MEM : 6.579456 GB ] [ VIRT MEM : 10.652588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1097.398818 s ] [ CPU TIME: 75698.188785 s ] <<<<< ..
* Number of generators 1079508
.. >>>>> [ RES MEM : 6.579456 GB ] [ VIRT MEM : 10.652588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1097.401505 s ] [ CPU TIME: 75698.379584 s ] <<<<< ..
* Number of selectors 1079508
* Number of comb teeth 100
* pt2_n_tasks_max 108
* PT2 Energy denominator -154.1393123608707
* PT2 Energy denominator -154.0899328426384
.. >>>>> [ RES MEM : 6.954330 GB ] [ VIRT MEM : 11.026917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1098.460550 s ] [ CPU TIME: 75765.433154 s ] <<<<< ..
* Number of generators 176017
.. >>>>> [ RES MEM : 6.954330 GB ] [ VIRT MEM : 11.026917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1098.461368 s ] [ CPU TIME: 75765.491741 s ] <<<<< ..
* Number of selectors 176017
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 258408
* Number of fragmented tasks 21733
* Number of threads for PT2 72
* Memory (Gb) 11.97483333047479
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2354640178 0.221E-02 0.4917955089 0.0208391298 33.5922
4 -154.2356958693 0.144E-02 0.4910882852 0.0209548970 37.8197
6 -154.2356731647 0.834E-03 0.4909610076 0.0209656640 39.9931
7 -154.2356297973 0.700E-03 0.4907759889 0.0209553724 45.5351
8 -154.2351541194 0.920E-03 0.4884728824 0.0208414575 55.9601
12 -154.2360935988 0.776E-03 0.4960784388 0.0209550662 62.4781
14 -154.2360771281 0.684E-03 0.4965812812 0.0209218827 67.1271
15 -154.2359534893 0.648E-03 0.4952903572 0.0209210269 73.4931
17 -154.2364008984 0.656E-03 0.4987019778 0.0209859334 74.9508
19 -154.2362391935 0.611E-03 0.4988867367 0.0209224144 85.8861
20 -154.2360876448 0.599E-03 0.4975269640 0.0209059032 89.9661
25 -154.2358979389 0.476E-03 0.4956653357 0.0208973081 93.0874
26 -154.2359955586 0.467E-03 0.4960526012 0.0209177582 95.5612
27 -154.2360394315 0.452E-03 0.4962847928 0.0209226990 99.0586
28 -154.2358480434 0.476E-03 0.4947438534 0.0209011044 101.0401
29 -154.2357896723 0.463E-03 0.4941849232 0.0208963332 115.2291
34 -154.2357564895 0.429E-03 0.4937113592 0.0209016270 121.0451
35 -154.2358722649 0.432E-03 0.4944711604 0.0209203733 123.7951
37 -154.2358889696 0.394E-03 0.4945850913 0.0209205519 126.8381
39 -154.2357859075 0.382E-03 0.4940604164 0.0208968195 130.1261
40 -154.2358186620 0.373E-03 0.4945770163 0.0208922056 133.0561
41 -154.2358182032 0.364E-03 0.4943822573 0.0208970362 139.8321
42 -154.2358500485 0.357E-03 0.4945180756 0.0209084568 140.8672
43 -154.2358632007 0.349E-03 0.4943114328 0.0209235404 142.8596
44 -154.2358686263 0.341E-03 0.4945593477 0.0209117077 144.8791
45 -154.2359151079 0.336E-03 0.4947776079 0.0209221527 151.1161
47 -154.2357879580 0.337E-03 0.4936796384 0.0209088554 158.7011
51 -154.2357030626 0.313E-03 0.4931971978 0.0208949385 160.3531
54 -154.2356053296 0.307E-03 0.4925966339 0.0208802439 165.0521
55 -154.2356329972 0.303E-03 0.4928049846 0.0208852527 168.4031
60 -154.2354964215 0.271E-03 0.4917691369 0.0208692431 173.7302
62 -154.2354542453 0.264E-03 0.4913645781 0.0208654129 176.9501
63 -154.2354357699 0.261E-03 0.4912126427 0.0208630740 180.7851
67 -154.2354068258 0.236E-03 0.4910577126 0.0208579673 183.9881
68 -154.2354114924 0.232E-03 0.4911264772 0.0208587795 186.6591
70 -154.2353717480 0.231E-03 0.4907336274 0.0208567668 188.8411
72 -154.2353756685 0.225E-03 0.4908161036 0.0208558511 190.2086
73 -154.2353865597 0.222E-03 0.4909186272 0.0208562450 197.8351
77 -154.2354076975 0.211E-03 0.4910504531 0.0208598212 206.1878
80 -154.2353803531 0.206E-03 0.4906684148 0.0208610348 208.1238
83 -154.2353545390 0.200E-03 0.4904531140 0.0208574853 210.2761
84 -154.2353481857 0.198E-03 0.4904405381 0.0208558598 213.8071
87 -154.2354013494 0.190E-03 0.4907244404 0.0208652277 216.3061
88 -154.2353885889 0.188E-03 0.4905855323 0.0208638046 218.6654
90 -154.2354214248 0.187E-03 0.4908134972 0.0208685157 227.9161
96 -154.2353988780 0.179E-03 0.4906542799 0.0208649441 231.3863
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 7.690250 GB ] [ VIRT MEM : 11.851425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1332.179970 s ] [ CPU TIME: 92405.538074 s ] <<<<< ..
* Number of generators 905323
.. >>>>> [ RES MEM : 7.690250 GB ] [ VIRT MEM : 11.851425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1332.182290 s ] [ CPU TIME: 92405.704729 s ] <<<<< ..
* Number of selectors 905323
* Number of comb teeth 100
* pt2_n_tasks_max 91
* Number of tasks 1487857
* Number of fragmented tasks 52614
* Number of threads for PT2 72
* Memory (Gb) 12.01369004774839
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1810446918 0.373E-03 0.4780097488 0.0192291217 112.5017
4 -154.1805433855 0.561E-03 0.4746387487 0.0191157492 126.7992
5 -154.1805905864 0.479E-03 0.4754919082 0.0190909914 152.6122
6 -154.1812007143 0.788E-03 0.4779824776 0.0192264364 187.2802
9 -154.1814798170 0.779E-03 0.4795369123 0.0192762889 190.5742
10 -154.1817806454 0.760E-03 0.4804429015 0.0193518088 200.3556
11 -154.1813117797 0.837E-03 0.4781301350 0.0192501222 201.7512
12 -154.1811838930 0.788E-03 0.4770700151 0.0192456345 224.7952
13 -154.1810446362 0.737E-03 0.4762926916 0.0192216413 257.1452
17 -154.1813504008 0.658E-03 0.4771682839 0.0193052439 274.0322
20 -154.1807688321 0.611E-03 0.4737057892 0.0191997895 295.2435
22 -154.1804652464 0.617E-03 0.4722582810 0.0191309769 301.5144
23 -154.1804872706 0.590E-03 0.4725521980 0.0191334583 332.6194
26 -154.1803477942 0.526E-03 0.4716112306 0.0191122362 344.2422
27 -154.1803823702 0.520E-03 0.4721667152 0.0191185120 351.4636
28 -154.1805184639 0.519E-03 0.4732109664 0.0191380334 353.1652
29 -154.1806020760 0.508E-03 0.4737721591 0.0191508763 365.1682
30 -154.1806102139 0.491E-03 0.4736608384 0.0191572346 375.4752
31 -154.1805602894 0.477E-03 0.4733648866 0.0191504210 379.4522
32 -154.1805402337 0.462E-03 0.4733119598 0.0191450401 404.3208
34 -154.1804928569 0.438E-03 0.4731800295 0.0191328445 409.3829
35 -154.1805499381 0.429E-03 0.4733534668 0.0191482556 428.3922
36 -154.1805588211 0.417E-03 0.4736658133 0.0191401149 435.1912
39 -154.1806203464 0.405E-03 0.4738349400 0.0191571078 441.1262
40 -154.1806755213 0.399E-03 0.4743338651 0.0191647376 444.9531
41 -154.1807120491 0.390E-03 0.4745422525 0.0191707205 455.7032
42 -154.1807106723 0.381E-03 0.4746114086 0.0191686685 475.6482
44 -154.1806740389 0.364E-03 0.4742629352 0.0191665274 496.6242
47 -154.1806153754 0.347E-03 0.4740208018 0.0191527501 509.0655
50 -154.1806962570 0.328E-03 0.4747377611 0.0191595937 549.2572
54 -154.1807793072 0.312E-03 0.4750346630 0.0191815177 551.4892
55 -154.1807066369 0.315E-03 0.4747029600 0.0191658444 570.2032
58 -154.1806720797 0.297E-03 0.4746670329 0.0191519694 582.1132
61 -154.1806571872 0.283E-03 0.4745869807 0.0191487510 586.5152
62 -154.1806850852 0.280E-03 0.4747597270 0.0191536186 591.9565
63 -154.1806963038 0.275E-03 0.4748316216 0.0191553945 603.2292
64 -154.1806536875 0.274E-03 0.4744936106 0.0191509718 617.5482
65 -154.1806212212 0.272E-03 0.4742162518 0.0191479778 627.4062
69 -154.1807024874 0.263E-03 0.4748433398 0.0191611539 639.6202
72 -154.1806357875 0.234E-03 0.4744266650 0.0191463909 642.3936
73 -154.1806777231 0.235E-03 0.4745718503 0.0191562100 644.0322
74 -154.1806952227 0.232E-03 0.4747773091 0.0191559529 656.0712
76 -154.1806379038 0.236E-03 0.4744278215 0.0191457676 666.5562
78 -154.1806810587 0.234E-03 0.4746285260 0.0191545283 688.4929
80 -154.1806328650 0.245E-03 0.4744714684 0.0191401291 697.2633
82 -154.1805854027 0.243E-03 0.4741706049 0.0191318627 716.2072
85 -154.1806494499 0.239E-03 0.4746270638 0.0191413626 736.2432
88 -154.1806405372 0.226E-03 0.4746145079 0.0191380127 739.4672
89 -154.1806705041 0.225E-03 0.4748373688 0.0191419365 756.9852
93 -154.1807184721 0.217E-03 0.4752238152 0.0191446528 760.1706
94 -154.1807392597 0.216E-03 0.4754010401 0.0191474602 774.9022
97 -154.1807834179 0.216E-03 0.4756160094 0.0191554172 790.6522
103 -154.1808342496 0.211E-03 0.4759773699 0.0191628053 814.2082
104 -154.1808461080 0.210E-03 0.4761581329 0.0191612203 816.9392
105 -154.1808379480 0.208E-03 0.4760868693 0.0191611743 832.8752
109 -154.1808272293 0.203E-03 0.4759353367 0.0191644077 841.4382
111 -154.1807888753 0.203E-03 0.4756808572 0.0191578661 847.1182
114 -154.1808590955 0.203E-03 0.4759559036 0.0191747370 869.0692
115 -154.1808479388 0.202E-03 0.4758455355 0.0191739227 893.5502
122 -154.1807948483 0.197E-03 0.4756499923 0.0191608883 901.9382
123 -154.1807878867 0.196E-03 0.4756437576 0.0191588416 904.6422
124 -154.1807991243 0.194E-03 0.4757302903 0.0191604014 930.5372
126 -154.1808196089 0.192E-03 0.4759424522 0.0191614531 946.4352
128 -154.1808281150 0.181E-03 0.4760515918 0.0191598647 948.8822
129 -154.1808478368 0.181E-03 0.4761130995 0.0191647591 953.9912
134 -154.1808335879 0.176E-03 0.4759575352 0.0191652351 967.5912
138 -154.1807895599 0.173E-03 0.4756655676 0.0191576202 975.5784
139 -154.1807793625 0.172E-03 0.4755989390 0.0191559555 977.6963
142 -154.1808071457 0.174E-03 0.4756206184 0.0191656378 1006.2913
143 -154.1808081764 0.173E-03 0.4756405587 0.0191652772 1023.0092
========== ================= =========== =============== =============== =================
n_d = 1544560
Using pt2-matching weight in selection
# PT2 weight 1.121550 0.8916233
# Total weight 1.121550 1.971516
.. >>>>> [ RES MEM : 8.014420 GB ] [ VIRT MEM : 11.960281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2360.917026 s ] [ CPU TIME: 165564.417164 s ] <<<<< ..
* Number of generators 1079508
.. >>>>> [ RES MEM : 8.014420 GB ] [ VIRT MEM : 11.960281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2360.919739 s ] [ CPU TIME: 165564.612539 s ] <<<<< ..
* Number of selectors 1079508
* Number of comb teeth 100
* pt2_n_tasks_max 108
Using pt2-matching weight in selection
# PT2 weight 1.669465 0.5989944
# Total weight 1.669465 1.324469
* Correlation ratio 0.8355459499920167
Summary at N_det = 1092169
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13931236 -154.08993284
# Excit. (au) 0.00000000 0.04937952
# Excit. (eV) 0.00000000 1.34368566
# PT2 -0.09608652 0.00017912 -0.09088529 0.00017160
# rPT2 -0.09412265 0.00017546 -0.08917586 0.00016837
#
# E+PT2 -154.23539888 0.00017912 -154.18081813 0.00017160
# E+rPT2 -154.23343501 0.00017546 -154.17910871 0.00016837
# Excit. (au) 0.00000000 0.00025332 0.05458074 0.00024805
# Excit. (eV) 0.00000000 0.00689310 1.48521828 0.00674986
# ============ ============================= =============================
N_det = 1092169
N_states = 2
N_sop = 102346
* State 1
< S^2 > = 2.737325348836384E-013
E = -154.139312360871
Variance = 0.490654279920218
PT norm = 0.144447028746272
PT2 = -9.608651716161187E-002
rPT2 = -9.412265326148475E-002
E+PT2 = -154.235398878032 +/- 1.791219655329552E-004
E+rPT2 = -154.233435014132 +/- 1.754609819504373E-004
* State 2
< S^2 > = 2.00000000508212
E = -154.089932842638
Variance = 0.475618581579454
PT norm = 0.138452807466842
PT2 = -9.088529117441954E-002
rPT2 = -8.917586301397266E-002
E+PT2 = -154.180818133813 +/- 1.715969310243330E-004
E+rPT2 = -154.179108705652 +/- 1.683694271857161E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.937951823228559E-002 1.34368565657542
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.458074421947792E-002 1.48521827993399
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.432630847980136E-002 1.47829472810193
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.540921557351
Vee = 148.658768922833
Vecp = 0.000000000000000E+000
T = 153.904268493607
State 2
---------
Vnn = 98.8385717800406
Ven = -554.852558254999
Vee = 148.097573065216
Vecp = 0.000000000000000E+000
T = 153.826480567104
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1330 -154.25519413
-0.1783 -154.25390412
-0.2128 -154.25317119
-0.2747 -154.25150722
-0.3413 -154.25075537
-0.4066 -154.24984367
-0.4852 -154.25333616
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1140 -154.22112521 0.03406892 0.92706294
-0.1699 -154.20523748 0.04866663 1.32428705
-0.2460 -154.19871937 0.05445182 1.48171001
-0.3102 -154.19601879 0.05548843 1.50991763
-0.3571 -154.19452599 0.05622939 1.53008011
-0.3921 -154.19353064 0.05631303 1.53235625
-0.4509 -154.19366352 0.05967263 1.62377573
=========== =================== =================== ===================
* Number of unique beta determinants 269496
* Number of unique alpha determinants 269496
.. >>>>> [ RES MEM : 6.627499 GB ] [ VIRT MEM : 10.882027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2492.055710 s ] [ CPU TIME: 174809.630388 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2636740
* Number of threads for diagonalization 72
* Memory(Gb) 4.293111000210047
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1393123759 0.000000 0.515E-02 -154.0899328543 2.000000 0.378E-02
2 -154.1569980038 0.000001 0.344E-03 -154.1037321503 2.000000 0.111E-02
3 -154.1574107554 0.000000 0.497E-04 -154.1046319138 2.000000 0.191E-03
4 -154.1575070058 0.000000 0.210E-04 -154.1053826941 2.000000 0.160E-03
5 -154.1575323156 0.000000 0.686E-06 -154.1056093872 2.000000 0.731E-05
6 -154.1575340156 0.000000 0.712E-07 -154.1056260027 2.000000 0.114E-05
7 -154.1575341836 0.000000 0.622E-08 -154.1056281553 2.000000 0.846E-07
8 -154.1575341967 0.000000 0.617E-09 -154.1056283478 2.000000 0.760E-08
9 -154.1575341980 0.000000 0.743E-10 -154.1056283622 2.000000 0.434E-09
10 -154.1575341981 0.000000 0.578E-11 -154.1056283632 2.000000 0.367E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 9.721569 GB ] [ VIRT MEM : 14.447449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3769.938919 s ] [ CPU TIME: 264535.774976 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.246353 GB ] [ VIRT MEM : 11.499195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3770.216534 s ] [ CPU TIME: 264542.632604 s ] <<<<< ..
* Energy of state 1 -154.1575341980814
* S^2 of state 1 0.1432596580958358E-10
* Energy of state 2 -154.1056283632190
* S^2 of state 2 1.999999969802659
* Saved determinants 2636740
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.669465 0.5989944
# Total weight 1.669465 1.400697
.. >>>>> [ RES MEM : 6.602516 GB ] [ VIRT MEM : 10.851955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3812.007979 s ] [ CPU TIME: 265046.559928 s ] <<<<< ..
* Number of generators 2590705
.. >>>>> [ RES MEM : 6.602516 GB ] [ VIRT MEM : 10.851955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3812.013934 s ] [ CPU TIME: 265046.982225 s ] <<<<< ..
* Number of selectors 2590705
* Number of comb teeth 100
* pt2_n_tasks_max 260
* PT2 Energy denominator -154.1575341980814
* PT2 Energy denominator -154.1056283632190
.. >>>>> [ RES MEM : 7.526867 GB ] [ VIRT MEM : 11.780212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3814.295719 s ] [ CPU TIME: 265156.308935 s ] <<<<< ..
* Number of generators 762725
.. >>>>> [ RES MEM : 7.526867 GB ] [ VIRT MEM : 11.780212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3814.297705 s ] [ CPU TIME: 265156.450231 s ] <<<<< ..
* Number of selectors 762725
* Number of comb teeth 100
* pt2_n_tasks_max 77
* Number of tasks 1031294
* Number of fragmented tasks 25257
* Number of threads for PT2 72
* Memory (Gb) 27.94255774747580
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2396396712 0.208E-02 0.4483022592 0.0163788808 116.0218
4 -154.2398630441 0.143E-02 0.4481072312 0.0164388462 123.1119
5 -154.2394135539 0.118E-02 0.4447136663 0.0163955477 130.8652
6 -154.2389896831 0.105E-02 0.4430448182 0.0162752147 154.1429
7 -154.2389213510 0.837E-03 0.4422148633 0.0162655728 162.7841
8 -154.2385803609 0.803E-03 0.4395763590 0.0162214596 164.2736
9 -154.2386910501 0.704E-03 0.4402828559 0.0162253652 183.0388
10 -154.2389206072 0.671E-03 0.4424621818 0.0162336567 195.9091
11 -154.2386914459 0.649E-03 0.4405539168 0.0162042470 202.5881
12 -154.2388555497 0.614E-03 0.4404954138 0.0162740888 211.4558
13 -154.2391512353 0.640E-03 0.4427656552 0.0163143792 224.4939
14 -154.2391629509 0.621E-03 0.4431417713 0.0163105497 266.9199
19 -154.2387459046 0.529E-03 0.4403709327 0.0162478070 278.8948
20 -154.2387221814 0.502E-03 0.4400749883 0.0162495497 288.5271
21 -154.2387575888 0.479E-03 0.4404267547 0.0162528180 292.0819
22 -154.2387288922 0.457E-03 0.4400446369 0.0162500368 294.0126
24 -154.2388085937 0.423E-03 0.4406885026 0.0162610063 307.3328
25 -154.2388421890 0.407E-03 0.4409442652 0.0162632807 320.4298
27 -154.2389632170 0.399E-03 0.4417960943 0.0162860875 344.1239
28 -154.2391205072 0.366E-03 0.4425847787 0.0163181593 351.6825
29 -154.2391093472 0.353E-03 0.4424774908 0.0163173305 363.5568
31 -154.2390905566 0.334E-03 0.4426646835 0.0162990281 375.2858
32 -154.2389992070 0.336E-03 0.4421858275 0.0162805756 386.6044
34 -154.2390562080 0.332E-03 0.4425020083 0.0162842716 391.7867
35 -154.2390666672 0.323E-03 0.4423848864 0.0162913593 439.3168
40 -154.2392542786 0.296E-03 0.4428056922 0.0163483713 441.9758
41 -154.2391724091 0.292E-03 0.4421505267 0.0163418825 468.0031
43 -154.2392576943 0.286E-03 0.4426147706 0.0163572897 470.4240
44 -154.2392846255 0.281E-03 0.4426497581 0.0163674812 472.7669
47 -154.2392290861 0.261E-03 0.4421482750 0.0163673534 488.1228
49 -154.2391425311 0.258E-03 0.4417639035 0.0163470575 498.6758
50 -154.2391192644 0.254E-03 0.4415882592 0.0163436900 501.9130
51 -154.2390992840 0.249E-03 0.4415797316 0.0163371436 513.0929
52 -154.2390787991 0.245E-03 0.4415259908 0.0163315156 516.5609
54 -154.2388930189 0.241E-03 0.4405317277 0.0162926822 525.4017
56 -154.2388955153 0.233E-03 0.4406228371 0.0162889471 529.0210
58 -154.2389314047 0.226E-03 0.4409926162 0.0162901207 549.4707
60 -154.2389782485 0.233E-03 0.4411723677 0.0163012338 561.4336
61 -154.2389553932 0.230E-03 0.4411279496 0.0162945961 575.7380
69 -154.2390805938 0.224E-03 0.4418379246 0.0163217632 589.1073
71 -154.2390924599 0.220E-03 0.4419538720 0.0163214505 592.5417
72 -154.2390760411 0.217E-03 0.4419185497 0.0163167847 594.0303
73 -154.2390956219 0.215E-03 0.4420586802 0.0163195699 604.7328
74 -154.2390914938 0.212E-03 0.4419392674 0.0163217461 611.2349
75 -154.2390688236 0.211E-03 0.4418103111 0.0163175944 619.2678
77 -154.2390457345 0.206E-03 0.4417257775 0.0163102809 628.8019
78 -154.2390373207 0.203E-03 0.4417504111 0.0163069783 643.6678
80 -154.2390288749 0.199E-03 0.4415588451 0.0163088012 649.6199
83 -154.2389530218 0.202E-03 0.4410504792 0.0162963160 654.5109
84 -154.2389732367 0.201E-03 0.4412027092 0.0162988851 667.2808
86 -154.2389817017 0.196E-03 0.4413078813 0.0162989081 683.5909
89 -154.2389580735 0.192E-03 0.4411077949 0.0162960365 689.8028
91 -154.2389565051 0.189E-03 0.4410419207 0.0162987368 695.6252
92 -154.2389152478 0.182E-03 0.4407634902 0.0162931463 698.7110
93 -154.2389072046 0.180E-03 0.4406577411 0.0162931381 708.5158
94 -154.2388774546 0.180E-03 0.4404287362 0.0162902048 711.6248
95 -154.2389043896 0.180E-03 0.4406128428 0.0162939350 715.1707
97 -154.2389224031 0.177E-03 0.4407107808 0.0162981927 726.6498
101 -154.2388839766 0.173E-03 0.4405578429 0.0162894752 741.3499
103 -154.2389054896 0.175E-03 0.4408416796 0.0162886993 754.5184
105 -154.2389360106 0.171E-03 0.4410539118 0.0162924768 761.0721
107 -154.2389070532 0.169E-03 0.4408528251 0.0162889829 767.1568
113 -154.2388846612 0.161E-03 0.4405658113 0.0162885938 768.4880
114 -154.2388908171 0.160E-03 0.4405904899 0.0162898544 786.6727
117 -154.2388752071 0.157E-03 0.4405439940 0.0162845529 788.8164
118 -154.2388791132 0.155E-03 0.4405905913 0.0162849435 795.7874
122 -154.2389285281 0.149E-03 0.4409916149 0.0162887268 809.0258
123 -154.2389532985 0.150E-03 0.4412235994 0.0162911251 823.3854
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 8.920811 GB ] [ VIRT MEM : 13.019745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4643.883980 s ] [ CPU TIME: 324236.590915 s ] <<<<< ..
* Number of generators 1828329
.. >>>>> [ RES MEM : 8.920811 GB ] [ VIRT MEM : 13.019745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4643.888424 s ] [ CPU TIME: 324236.906142 s ] <<<<< ..
* Number of selectors 1828329
* Number of comb teeth 100
* pt2_n_tasks_max 183
* Number of tasks 3016259
* Number of fragmented tasks 65915
* Number of threads for PT2 72
* Memory (Gb) 27.99930667813867
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1840062480 0.292E-02 0.4263336472 0.0157142768 328.8473
6 -154.1841705201 0.142E-02 0.4302839734 0.0156365248 365.3733
7 -154.1843839650 0.121E-02 0.4323026111 0.0156616894 369.9333
8 -154.1841547235 0.107E-02 0.4313576996 0.0156019500 430.8083
10 -154.1843485212 0.861E-03 0.4312850457 0.0156760790 493.2726
11 -154.1845574827 0.805E-03 0.4324171779 0.0157235313 527.0744
13 -154.1847212745 0.686E-03 0.4341767361 0.0157213740 535.5014
14 -154.1848669203 0.651E-03 0.4350100833 0.0157450995 562.2045
15 -154.1847046332 0.627E-03 0.4331772815 0.0157488804 574.6147
16 -154.1847982657 0.614E-03 0.4335509704 0.0157733556 599.7470
17 -154.1846797289 0.589E-03 0.4321277170 0.0157698395 619.5398
18 -154.1847140434 0.556E-03 0.4318684059 0.0157881092 637.2123
19 -154.1846442203 0.530E-03 0.4320349628 0.0157600374 689.4594
21 -154.1847208932 0.480E-03 0.4325679788 0.0157722871 719.9452
23 -154.1846645628 0.443E-03 0.4326154938 0.0157523609 761.6193
25 -154.1848181852 0.474E-03 0.4335627548 0.0157805245 804.7403
26 -154.1846654467 0.462E-03 0.4327330628 0.0157483345 806.2173
27 -154.1848360626 0.476E-03 0.4338699401 0.0157792886 864.7028
30 -154.1849289449 0.437E-03 0.4345513038 0.0157909876 872.7728
31 -154.1848804157 0.425E-03 0.4345001752 0.0157741846 912.9713
32 -154.1849133753 0.413E-03 0.4343743745 0.0157903996 917.9333
33 -154.1849121752 0.400E-03 0.4342580153 0.0157922650 1017.7923
35 -154.1850027698 0.383E-03 0.4348299138 0.0158015300 1028.1880
36 -154.1849052701 0.368E-03 0.4343539561 0.0157858266 1032.8485
38 -154.1848628030 0.352E-03 0.4339753412 0.0157791344 1066.7763
39 -154.1850126907 0.375E-03 0.4346490806 0.0158097413 1118.4644
42 -154.1850153109 0.372E-03 0.4350465712 0.0158003179 1190.2803
45 -154.1850528965 0.359E-03 0.4351204126 0.0158124387 1191.3113
46 -154.1851053908 0.357E-03 0.4355898082 0.0158169016 1205.8503
47 -154.1851179314 0.350E-03 0.4354235086 0.0158270081 1236.8725
48 -154.1851811653 0.348E-03 0.4356348737 0.0158440157 1248.5005
50 -154.1851593333 0.335E-03 0.4356604022 0.0158344203 1285.1381
52 -154.1851389604 0.322E-03 0.4356760708 0.0158278099 1306.1503
53 -154.1851569978 0.316E-03 0.4357890046 0.0158306321 1350.6174
57 -154.1853703542 0.311E-03 0.4372635544 0.0158657555 1378.6597
58 -154.1854405202 0.314E-03 0.4378220492 0.0158738898 1417.2085
62 -154.1854906798 0.309E-03 0.4378255601 0.0158911304 1442.9434
63 -154.1854974413 0.304E-03 0.4377440970 0.0158972515 1472.9287
67 -154.1855060304 0.291E-03 0.4379208735 0.0158956933 1494.4671
68 -154.1855804006 0.296E-03 0.4383957407 0.0159073978 1501.0419
69 -154.1856358982 0.297E-03 0.4386932804 0.0159185142 1551.4093
72 -154.1857764600 0.289E-03 0.4396703276 0.0159395766 1569.2473
74 -154.1857782961 0.287E-03 0.4397194367 0.0159385402 1586.8930
75 -154.1857764067 0.283E-03 0.4396812176 0.0159387746 1595.9693
76 -154.1857495702 0.281E-03 0.4395075274 0.0159331048 1632.8595
77 -154.1857325018 0.278E-03 0.4393104073 0.0159330085 1663.9873
80 -154.1856891041 0.268E-03 0.4391055125 0.0159243052 1684.8992
81 -154.1856757793 0.265E-03 0.4390003656 0.0159225703 1709.5829
82 -154.1856733738 0.262E-03 0.4389892228 0.0159216473 1741.8644
84 -154.1856115208 0.260E-03 0.4385581386 0.0159113836 1750.3683
86 -154.1856068325 0.254E-03 0.4387681900 0.0159053368 1756.6533
87 -154.1856331518 0.252E-03 0.4388535726 0.0159125129 1774.8773
88 -154.1855738142 0.240E-03 0.4385249833 0.0158999714 1777.2245
89 -154.1855842122 0.238E-03 0.4384801222 0.0159045779 1800.8333
90 -154.1855504843 0.238E-03 0.4382825856 0.0158982734 1822.5263
91 -154.1855341275 0.236E-03 0.4381750135 0.0158952636 1857.9573
92 -154.1855089639 0.234E-03 0.4380361498 0.0158906792 1873.9743
95 -154.1855578462 0.231E-03 0.4382592186 0.0159018517 1881.5803
96 -154.1855679024 0.228E-03 0.4383356298 0.0159025871 1894.7813
97 -154.1855829174 0.226E-03 0.4383651793 0.0159063489 1901.2193
98 -154.1855729977 0.224E-03 0.4382737028 0.0159057977 1923.7185
100 -154.1855649521 0.220E-03 0.4382756577 0.0159034730 1932.6325
103 -154.1855073203 0.217E-03 0.4379722349 0.0158917888 1960.5634
104 -154.1855570400 0.222E-03 0.4380230394 0.0159110506 1963.7123
105 -154.1855537802 0.220E-03 0.4379946323 0.0159110157 2050.5274
109 -154.1855875059 0.213E-03 0.4381299843 0.0159199199 2061.1570
111 -154.1855761644 0.210E-03 0.4380559663 0.0159171886 2065.0913
113 -154.1855899212 0.207E-03 0.4381234504 0.0159201800 2069.7345
114 -154.1855724494 0.206E-03 0.4379827338 0.0159179262 2097.7013
115 -154.1855689333 0.204E-03 0.4379524294 0.0159171772 2115.9073
117 -154.1855695220 0.202E-03 0.4379179863 0.0159190064 2132.0324
118 -154.1855711328 0.200E-03 0.4379432069 0.0159186334 2174.2443
120 -154.1856225514 0.201E-03 0.4381156035 0.0159312185 2220.6944
124 -154.1856303677 0.196E-03 0.4381618169 0.0159319950 2238.1544
125 -154.1856401506 0.190E-03 0.4381388549 0.0159367624 2281.9236
131 -154.1856589764 0.182E-03 0.4382382019 0.0159405111 2320.0543
134 -154.1856863507 0.181E-03 0.4383561136 0.0159464015 2368.4443
138 -154.1857002294 0.176E-03 0.4384926898 0.0159467107 2422.7002
141 -154.1856681412 0.176E-03 0.4382954881 0.0159418937 2430.8312
143 -154.1856715867 0.173E-03 0.4382582384 0.0159436545 2457.1873
144 -154.1857006783 0.172E-03 0.4384689060 0.0159469672 2494.4640
147 -154.1856741886 0.171E-03 0.4383465497 0.0159414274 2499.7123
149 -154.1856882811 0.170E-03 0.4384491448 0.0159438665 2517.6523
151 -154.1856691213 0.169E-03 0.4383189358 0.0159403167 2531.7603
153 -154.1856985573 0.168E-03 0.4385590495 0.0159435742 2580.5833
154 -154.1856898336 0.167E-03 0.4385052132 0.0159416716 2616.3123
155 -154.1857108454 0.167E-03 0.4386415177 0.0159449956 2648.4912
158 -154.1857004512 0.164E-03 0.4385725816 0.0159426853 2666.1833
160 -154.1857148488 0.162E-03 0.4387302059 0.0159431178 2674.0421
161 -154.1857239954 0.161E-03 0.4387822762 0.0159451729 2678.8124
166 -154.1857339306 0.157E-03 0.4388530676 0.0159469736 2685.5293
167 -154.1857249291 0.156E-03 0.4387889641 0.0159455809 2752.0879
168 -154.1857390928 0.156E-03 0.4389125033 0.0159469300 2755.1474
169 -154.1857257484 0.156E-03 0.4388759280 0.0159434946 2765.4023
170 -154.1857394126 0.155E-03 0.4389582536 0.0159458388 2774.2148
171 -154.1857352771 0.155E-03 0.4389136971 0.0159453405 2784.3448
========== ================= =========== =============== =============== =================
n_d = 3728913
Using pt2-matching weight in selection
# PT2 weight 1.669465 0.5989944
# Total weight 1.669465 1.400697
.. >>>>> [ RES MEM : 10.685608 GB ] [ VIRT MEM : 14.508850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7440.920957 s ] [ CPU TIME: 523248.575291 s ] <<<<< ..
* Number of generators 2590705
.. >>>>> [ RES MEM : 10.685608 GB ] [ VIRT MEM : 14.508850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7440.926900 s ] [ CPU TIME: 523249.002738 s ] <<<<< ..
* Number of selectors 2590705
* Number of comb teeth 100
* pt2_n_tasks_max 260
Using pt2-matching weight in selection
# PT2 weight 1.564326 0.6392531
# Total weight 1.564326 1.494839
* Correlation ratio 0.8610348509775042
Summary at N_det = 2636740
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15753420 -154.10562836
# Excit. (au) 0.00000000 0.05190583
# Excit. (eV) 0.00000000 1.41243026
# PT2 -0.08142638 0.00014925 -0.08010691 0.00015456
# rPT2 -0.08012094 0.00014686 -0.07884963 0.00015213
#
# E+PT2 -154.23896058 0.00014925 -154.18573528 0.00015456
# E+rPT2 -154.23765514 0.00014686 -154.18447799 0.00015213
# Excit. (au) 0.00000000 0.00021107 0.05322530 0.00021486
# Excit. (eV) 0.00000000 0.00574350 1.44833472 0.00584658
# ============ ============================= =============================
N_det = 2636740
N_states = 2
N_sop = 213688
* State 1
< S^2 > = 1.432596580958358E-011
E = -154.157534198081
Variance = 0.441233600117167
PT norm = 0.127645537344307
PT2 = -8.142637806531841E-002
rPT2 = -8.012093693714466E-002
E+PT2 = -154.238960576147 +/- 1.492487528377554E-004
E+rPT2 = -154.237655135018 +/- 1.468559722068061E-004
* State 2
< S^2 > = 1.99999996980266
E = -154.105628363219
Variance = 0.438913697070997
PT norm = 0.126274860775885
PT2 = -8.010691390503061E-002
rPT2 = -7.884962971378638E-002
E+PT2 = -154.185735277124 +/- 1.545598569415945E-004
E+rPT2 = -154.184477992933 +/- 1.521340280678969E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.190583486239575E-002 1.41243026043888
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.322529902268355E-002 1.44833472305847
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.317714208575808E-002 1.44702430554676
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.542874173376
Vee = 148.628314914187
Vecp = 0.000000000000000E+000
T = 153.918453281067
State 2
---------
Vnn = 98.8385717800406
Ven = -555.117155900786
Vee = 148.286331490518
Vecp = 0.000000000000000E+000
T = 153.886624267008
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0941 -154.26180361
-0.1330 -154.25701831
-0.1783 -154.25536291
-0.2128 -154.25451806
-0.2747 -154.25296475
-0.3413 -154.25208618
-0.4066 -154.25115794
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0892 -154.22547710 0.03632651 0.98849504
-0.1140 -154.22239393 0.03462438 0.94217773
-0.1699 -154.20911416 0.04624874 1.25849287
-0.2460 -154.20246727 0.05205079 1.41637465
-0.3102 -154.19955491 0.05340984 1.45335628
-0.3571 -154.19793598 0.05415021 1.47350275
-0.3921 -154.19686251 0.05429543 1.47745438
=========== =================== =================== ===================
* Number of unique beta determinants 604431
* Number of unique alpha determinants 604431
.. >>>>> [ RES MEM : 9.276920 GB ] [ VIRT MEM : 14.007626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7920.366339 s ] [ CPU TIME: 556819.324208 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 6365687
* Number of threads for diagonalization 72
* Memory(Gb) 10.22790296375751
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1575341986 0.000000 0.155E-02 -154.1056283633 2.000000 0.107E-02
2 -154.1633288852 0.000000 0.450E-03 -154.1095752197 2.000000 0.736E-04
3 -154.1637494815 0.000000 0.114E-03 -154.1096553231 2.000000 0.126E-04
4 -154.1639682045 0.000000 0.490E-04 -154.1096853641 2.000000 0.762E-05
5 -154.1640611412 0.000000 0.600E-05 -154.1096977877 2.000000 0.570E-06
6 -154.1640784574 0.000000 0.195E-05 -154.1096995825 2.000000 0.131E-06
7 -154.1640828737 0.000000 0.322E-06 -154.1096999567 2.000000 0.144E-07
8 -154.1640835691 0.000000 0.521E-07 -154.1096999905 2.000000 0.162E-08
9 -154.1640836900 0.000000 0.688E-08 -154.1096999939 2.000000 0.173E-09
10 -154.1640837056 0.000000 0.752E-09 -154.1096999943 2.000000 0.215E-10
11 -154.1640837071 0.000000 0.687E-10 -154.1096999943 2.000000 0.173E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 15.669170 GB ] [ VIRT MEM : 21.241570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13157.732577 s ] [ CPU TIME: 921832.228947 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.219025 GB ] [ VIRT MEM : 13.937355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13158.456364 s ] [ CPU TIME: 921839.024422 s ] <<<<< ..
* Energy of state 1 -154.1640837071081
* S^2 of state 1 0.1562049158866118E-10
* Energy of state 2 -154.1096999943280
* S^2 of state 2 2.000000003564969
* Saved determinants 6365687
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.564326 0.6392531
# Total weight 1.564326 1.492224
.. >>>>> [ RES MEM : 9.292580 GB ] [ VIRT MEM : 14.046669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13260.867196 s ] [ CPU TIME: 922944.892754 s ] <<<<< ..
* Number of generators 6204221
.. >>>>> [ RES MEM : 9.292580 GB ] [ VIRT MEM : 14.046669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13260.881497 s ] [ CPU TIME: 922945.920453 s ] <<<<< ..
* Number of selectors 6204221
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1640837071081
* PT2 Energy denominator -154.1096999943280
.. >>>>> [ RES MEM : 11.494038 GB ] [ VIRT MEM : 16.236637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13266.879111 s ] [ CPU TIME: 923195.588970 s ] <<<<< ..
* Number of generators 3130965
.. >>>>> [ RES MEM : 11.494038 GB ] [ VIRT MEM : 16.236637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13266.886111 s ] [ CPU TIME: 923195.595901 s ] <<<<< ..
* Number of selectors 3130965
* Number of comb teeth 100
* pt2_n_tasks_max 314
* Number of tasks 3973221
* Number of fragmented tasks 27099
* Number of threads for PT2 72
* Memory (Gb) 28.85455014389008
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2412995124 0.249E-02 0.4314462769 0.0149333366 430.5353
4 -154.2422779318 0.193E-02 0.4374356710 0.0151004734 531.8808
5 -154.2419360350 0.150E-02 0.4335291940 0.0151152225 572.3578
6 -154.2424921611 0.135E-02 0.4367032667 0.0152101838 694.0550
8 -154.2422206655 0.914E-03 0.4341975291 0.0151900235 836.1418
9 -154.2418507945 0.888E-03 0.4320926991 0.0151284455 846.0618
10 -154.2418349949 0.752E-03 0.4328019022 0.0151073865 886.7529
12 -154.2418576474 0.622E-03 0.4326564504 0.0151222322 949.3564
13 -154.2414819575 0.688E-03 0.4303433713 0.0150573802 984.8260
14 -154.2414528436 0.637E-03 0.4296043980 0.0150758132 1039.8449
15 -154.2412526008 0.626E-03 0.4282005248 0.0150419995 1107.1007
18 -154.2413043693 0.550E-03 0.4279331884 0.0150685346 1204.3739
19 -154.2412819180 0.520E-03 0.4277373675 0.0150648272 1213.0679
20 -154.2413128086 0.494E-03 0.4276748099 0.0150778424 1293.4218
21 -154.2412896387 0.470E-03 0.4273944936 0.0150739981 1302.7019
22 -154.2412964729 0.425E-03 0.4274281481 0.0150706515 1340.1460
23 -154.2413079500 0.406E-03 0.4272570670 0.0150769623 1353.6325
24 -154.2412721528 0.390E-03 0.4272418706 0.0150624740 1406.3077
25 -154.2413309080 0.379E-03 0.4275701598 0.0150713493 1416.1130
26 -154.2412264151 0.379E-03 0.4270846070 0.0150498256 1438.6913
27 -154.2412368258 0.364E-03 0.4269877324 0.0150570597 1528.8832
28 -154.2412671518 0.352E-03 0.4269363295 0.0150731078 1574.4375
29 -154.2413296350 0.341E-03 0.4273276899 0.0150811234 1613.6475
30 -154.2414029522 0.338E-03 0.4277138107 0.0150949983 1673.1888
31 -154.2413089132 0.340E-03 0.4274422721 0.0150715486 1707.0581
32 -154.2413084716 0.329E-03 0.4273823943 0.0150725800 1752.6480
33 -154.2413554468 0.322E-03 0.4272748553 0.0150961845 1787.0038
34 -154.2412637166 0.326E-03 0.4266561321 0.0150821881 1814.2730
35 -154.2412825451 0.299E-03 0.4268007270 0.0150824895 1919.4906
38 -154.2413864157 0.295E-03 0.4272256685 0.0151026129 1952.5658
39 -154.2414405711 0.293E-03 0.4276555251 0.0151107093 1996.4999
41 -154.2414399950 0.273E-03 0.4276518953 0.0151093922 2050.8169
42 -154.2414446047 0.266E-03 0.4276611026 0.0151120370 2139.1322
43 -154.2414921293 0.264E-03 0.4281687900 0.0151133989 2158.6378
45 -154.2413827638 0.265E-03 0.4273024991 0.0150983285 2172.1318
46 -154.2413735128 0.259E-03 0.4273203673 0.0150939932 2177.1689
47 -154.2414211463 0.255E-03 0.4274196724 0.0151086797 2246.7998
48 -154.2414244593 0.249E-03 0.4273506541 0.0151118395 2262.8328
49 -154.2414126008 0.244E-03 0.4271854377 0.0151135146 2267.9196
50 -154.2414343479 0.240E-03 0.4273582921 0.0151166793 2331.1138
51 -154.2413777395 0.242E-03 0.4268735380 0.0151112050 2380.9748
54 -154.2413052682 0.233E-03 0.4264867574 0.0150976097 2436.6648
58 -154.2413465898 0.248E-03 0.4268742894 0.0150998142 2483.0799
59 -154.2414107412 0.253E-03 0.4272989513 0.0151085692 2488.0735
61 -154.2415079620 0.254E-03 0.4277636640 0.0151299782 2536.9798
63 -154.2415720630 0.252E-03 0.4279781389 0.0151476873 2582.2048
64 -154.2415913500 0.248E-03 0.4281568283 0.0151483823 2622.0298
67 -154.2415953597 0.230E-03 0.4282261462 0.0151479660 2671.0468
71 -154.2416472561 0.222E-03 0.4284977106 0.0151603682 2726.2822
73 -154.2417714376 0.235E-03 0.4291397142 0.0151866001 2739.1608
74 -154.2417657825 0.239E-03 0.4289982981 0.0151900909 2784.4194
75 -154.2417503327 0.236E-03 0.4289168443 0.0151864131 2814.5524
76 -154.2417227853 0.235E-03 0.4287641495 0.0151802374 2840.7308
77 -154.2417313784 0.232E-03 0.4288549789 0.0151802183 2852.4352
78 -154.2417402564 0.229E-03 0.4288782385 0.0151817265 2891.8965
80 -154.2417429857 0.223E-03 0.4290596126 0.0151775785 2909.1269
82 -154.2417173433 0.219E-03 0.4288358218 0.0151756788 2993.6218
84 -154.2417529764 0.216E-03 0.4290311464 0.0151817415 3033.2513
87 -154.2417798885 0.209E-03 0.4291119312 0.0151891461 3082.9240
89 -154.2417797687 0.210E-03 0.4289869288 0.0151947334 3088.9354
91 -154.2417373168 0.210E-03 0.4287070215 0.0151886114 3130.0068
92 -154.2417499777 0.208E-03 0.4287825421 0.0151907873 3174.2919
93 -154.2417412809 0.206E-03 0.4287192698 0.0151891786 3183.3126
96 -154.2417453901 0.200E-03 0.4288193308 0.0151875333 3206.7224
97 -154.2417157677 0.200E-03 0.4286544195 0.0151825645 3279.4388
101 -154.2417505999 0.184E-03 0.4289152474 0.0151862072 3290.0448
103 -154.2417633172 0.184E-03 0.4290738657 0.0151853370 3360.0100
104 -154.2417652680 0.182E-03 0.4290708658 0.0151863866 3387.5778
107 -154.2418221516 0.186E-03 0.4294883648 0.0151942347 3422.0858
110 -154.2418123325 0.181E-03 0.4295539225 0.0151889919 3451.7120
111 -154.2417281194 0.179E-03 0.4290800842 0.0151725952 3454.6318
113 -154.2416866462 0.178E-03 0.4286860414 0.0151697955 3493.6651
114 -154.2416960977 0.177E-03 0.4287126190 0.0151722647 3518.6238
117 -154.2416878626 0.173E-03 0.4285748005 0.0151725318 3542.6669
119 -154.2416874161 0.170E-03 0.4285942804 0.0151708033 3570.5318
120 -154.2416799252 0.169E-03 0.4285468727 0.0151694265 3591.9778
122 -154.2416819002 0.166E-03 0.4286071035 0.0151688782 3619.7173
123 -154.2417006514 0.166E-03 0.4287793001 0.0151704912 3658.7588
124 -154.2416674527 0.168E-03 0.4285749755 0.0151649491 3673.4739
125 -154.2416680380 0.168E-03 0.4286663688 0.0151619165 3709.8608
126 -154.2416706419 0.166E-03 0.4286501980 0.0151634891 3723.4163
127 -154.2416783898 0.165E-03 0.4286644537 0.0151655425 3749.3108
128 -154.2417122461 0.167E-03 0.4289150963 0.0151702284 3782.8174
131 -154.2417263401 0.165E-03 0.4288971163 0.0151754288 3816.2659
134 -154.2417278172 0.161E-03 0.4289164049 0.0151756707 3839.9372
135 -154.2417367840 0.160E-03 0.4289998910 0.0151761860 3857.1745
137 -154.2417084737 0.159E-03 0.4288399726 0.0151709791 3882.6728
138 -154.2417319280 0.160E-03 0.4290695137 0.0151732203 3899.7238
141 -154.2417777619 0.153E-03 0.4294200057 0.0151785457 3951.3990
142 -154.2418015574 0.153E-03 0.4296252091 0.0151811071 3973.8262
143 -154.2418030442 0.152E-03 0.4296079178 0.0151821009 3979.8937
144 -154.2418077918 0.151E-03 0.4296270460 0.0151836873 3998.1354
147 -154.2417842291 0.149E-03 0.4294604431 0.0151798081 4039.1552
149 -154.2417948693 0.148E-03 0.4294762583 0.0151829258 4040.5939
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 13.707920 GB ] [ VIRT MEM : 17.968098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17325.242326 s ] [ CPU TIME: 1211996.804535 s ] <<<<< ..
* Number of generators 3074367
.. >>>>> [ RES MEM : 13.707920 GB ] [ VIRT MEM : 17.968098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17325.248964 s ] [ CPU TIME: 1211996.811100 s ] <<<<< ..
* Number of selectors 3074367
* Number of comb teeth 100
* pt2_n_tasks_max 308
* Number of tasks 4867610
* Number of fragmented tasks 69137
* Number of threads for PT2 72
* Memory (Gb) 28.85152179781348
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1869326463 0.343E-02 0.4286166034 0.0150593464 433.5770
4 -154.1879030422 0.259E-02 0.4342607439 0.0152429615 518.4044
5 -154.1880053875 0.195E-02 0.4363483701 0.0152212756 579.6448
6 -154.1872866456 0.175E-02 0.4320676530 0.0150955539 703.3326
7 -154.1869230136 0.151E-02 0.4297346794 0.0150446083 722.3506
8 -154.1868718261 0.131E-02 0.4300607384 0.0150327078 808.3816
9 -154.1868880733 0.115E-02 0.4304001723 0.0150246426 868.1203
10 -154.1866858026 0.105E-02 0.4293426565 0.0149781436 893.1904
11 -154.1866326274 0.952E-03 0.4293954834 0.0149606469 960.6547
12 -154.1866392881 0.867E-03 0.4290560429 0.0149755984 1021.6126
13 -154.1865256282 0.804E-03 0.4283765595 0.0149524922 1038.3640
14 -154.1865272969 0.744E-03 0.4279607660 0.0149660526 1133.8116
15 -154.1864752887 0.700E-03 0.4276897399 0.0149594045 1143.3956
16 -154.1865952936 0.665E-03 0.4281935347 0.0149831405 1155.2755
17 -154.1866665664 0.629E-03 0.4282804446 0.0150054727 1169.9500
18 -154.1867350872 0.596E-03 0.4289440918 0.0150088262 1253.3976
19 -154.1868930403 0.586E-03 0.4301213697 0.0150296001 1332.5115
20 -154.1868702333 0.556E-03 0.4301490817 0.0150223958 1383.7236
21 -154.1870146562 0.548E-03 0.4310668869 0.0150437327 1414.0001
22 -154.1870949156 0.524E-03 0.4313812481 0.0150647900 1469.3356
24 -154.1869368045 0.506E-03 0.4304843340 0.0150391230 1553.6178
25 -154.1869474670 0.486E-03 0.4305775879 0.0150382626 1565.6735
26 -154.1869198559 0.467E-03 0.4301446700 0.0150409165 1607.0644
27 -154.1869806732 0.453E-03 0.4303266983 0.0150573128 1727.4467
28 -154.1868860509 0.447E-03 0.4296794320 0.0150424363 1734.8545
29 -154.1869423615 0.435E-03 0.4299989308 0.0150512814 1816.5286
30 -154.1869032124 0.422E-03 0.4296975843 0.0150481523 1833.8442
31 -154.1869127580 0.408E-03 0.4298971964 0.0150446239 1856.8628
32 -154.1868962827 0.395E-03 0.4298899028 0.0150373200 1942.9276
33 -154.1868619763 0.376E-03 0.4293631983 0.0150399066 1960.7715
34 -154.1869262327 0.371E-03 0.4296485808 0.0150547225 2048.1227
35 -154.1869949427 0.366E-03 0.4303312782 0.0150608172 2076.5854
36 -154.1870499467 0.360E-03 0.4305871178 0.0150727761 2107.9107
37 -154.1870376394 0.351E-03 0.4302626792 0.0150780939 2152.0083
38 -154.1869712745 0.348E-03 0.4298943605 0.0150657624 2171.4326
39 -154.1870476303 0.347E-03 0.4303151076 0.0150789556 2191.0626
40 -154.1870323980 0.339E-03 0.4301931584 0.0150785430 2261.9875
41 -154.1870360963 0.330E-03 0.4301778733 0.0150788227 2308.0040
42 -154.1869975011 0.325E-03 0.4299327329 0.0150717662 2336.7256
43 -154.1869868123 0.317E-03 0.4297398394 0.0150756935 2418.4786
44 -154.1869915444 0.303E-03 0.4297940394 0.0150750237 2486.2416
45 -154.1869410956 0.300E-03 0.4295235236 0.0150673064 2505.8517
47 -154.1869477149 0.294E-03 0.4294948959 0.0150698163 2552.2567
48 -154.1869687499 0.289E-03 0.4295884285 0.0150755799 2584.7280
49 -154.1870339620 0.290E-03 0.4302474834 0.0150808465 2589.5216
50 -154.1869999979 0.286E-03 0.4299810611 0.0150767392 2720.5025
52 -154.1869634497 0.277E-03 0.4296750199 0.0150747883 2773.1806
54 -154.1868889086 0.274E-03 0.4291878692 0.0150620824 2780.1981
55 -154.1869082687 0.270E-03 0.4293810294 0.0150628528 2847.8324
56 -154.1868812390 0.266E-03 0.4292518770 0.0150563950 2878.1036
58 -154.1868245078 0.261E-03 0.4288927056 0.0150478090 2946.1491
60 -154.1867958567 0.257E-03 0.4287122353 0.0150425480 2947.8551
61 -154.1868379039 0.256E-03 0.4289790874 0.0150483343 2982.0506
63 -154.1868378703 0.248E-03 0.4290205983 0.0150490914 3042.8856
65 -154.1868317333 0.240E-03 0.4288713179 0.0150534204 3049.6076
67 -154.1868296436 0.233E-03 0.4287949925 0.0150555457 3121.2910
68 -154.1868265878 0.230E-03 0.4287978186 0.0150537041 3135.0733
69 -154.1869017992 0.230E-03 0.4292640791 0.0150668328 3186.4313
70 -154.1868690506 0.229E-03 0.4290506514 0.0150618496 3191.5059
73 -154.1868875417 0.225E-03 0.4292997621 0.0150616101 3214.8494
74 -154.1869355850 0.227E-03 0.4296399509 0.0150695522 3278.5976
75 -154.1869113088 0.225E-03 0.4294697547 0.0150658494 3292.0703
76 -154.1869614276 0.228E-03 0.4297135402 0.0150764533 3328.7736
77 -154.1869246547 0.228E-03 0.4294354210 0.0150719235 3380.5667
78 -154.1869285434 0.225E-03 0.4295716856 0.0150695684 3384.4816
79 -154.1869369297 0.222E-03 0.4296377322 0.0150712658 3423.1967
80 -154.1869451229 0.220E-03 0.4297262115 0.0150722753 3448.1646
81 -154.1869254259 0.218E-03 0.4296137879 0.0150684769 3474.7205
82 -154.1868979163 0.217E-03 0.4294670946 0.0150629718 3504.9176
83 -154.1868370057 0.223E-03 0.4290186701 0.0150544150 3514.8757
84 -154.1868341952 0.220E-03 0.4289757541 0.0150546228 3548.3045
85 -154.1868584545 0.219E-03 0.4290904767 0.0150591908 3572.9807
86 -154.1867671821 0.217E-03 0.4285713679 0.0150413756 3635.1064
87 -154.1867392302 0.216E-03 0.4284052898 0.0150361073 3672.0297
89 -154.1867341057 0.212E-03 0.4284583813 0.0150324973 3718.0865
91 -154.1867449424 0.207E-03 0.4285433559 0.0150337146 3731.0406
92 -154.1866976640 0.210E-03 0.4281736290 0.0150282452 3791.2816
93 -154.1866954077 0.208E-03 0.4281729891 0.0150273940 3859.8956
97 -154.1866541115 0.205E-03 0.4279537141 0.0150201404 3932.3735
100 -154.1866261144 0.203E-03 0.4278109234 0.0150141525 3954.3346
101 -154.1866206555 0.201E-03 0.4277773041 0.0150125289 3967.2623
103 -154.1866355154 0.198E-03 0.4279290442 0.0150128519 4063.0116
105 -154.1867308364 0.190E-03 0.4284882998 0.0150302518 4097.2496
107 -154.1867174832 0.186E-03 0.4284834724 0.0150257502 4135.7457
109 -154.1866983507 0.184E-03 0.4283821145 0.0150225922 4141.5596
110 -154.1866786177 0.183E-03 0.4282607873 0.0150186951 4157.1867
111 -154.1866849412 0.181E-03 0.4282987366 0.0150197254 4247.0156
113 -154.1866601310 0.179E-03 0.4281829233 0.0150143204 4265.2026
114 -154.1866539539 0.178E-03 0.4281211964 0.0150139949 4276.9574
115 -154.1866329816 0.177E-03 0.4279382092 0.0150120033 4379.6968
120 -154.1866433008 0.174E-03 0.4282023651 0.0150073325 4436.3696
122 -154.1866984229 0.177E-03 0.4284591729 0.0150191731 4463.5006
123 -154.1867055490 0.176E-03 0.4284670586 0.0150214112 4505.5825
124 -154.1867111685 0.175E-03 0.4284835768 0.0150230393 4545.4698
125 -154.1867083107 0.173E-03 0.4284810154 0.0150221698 4586.5283
126 -154.1867167592 0.172E-03 0.4285454581 0.0150234328 4638.4623
127 -154.1867105462 0.171E-03 0.4285578924 0.0150212787 4681.2963
131 -154.1866886945 0.169E-03 0.4283584260 0.0150188170 4697.5699
132 -154.1867031640 0.168E-03 0.4284483989 0.0150214837 4744.6960
133 -154.1866929480 0.167E-03 0.4284232443 0.0150189034 4756.0031
135 -154.1866945592 0.165E-03 0.4284083482 0.0150199877 4757.2599
136 -154.1866884878 0.164E-03 0.4283365873 0.0150201181 4827.1260
137 -154.1867028479 0.164E-03 0.4284658376 0.0150219619 4841.9486
138 -154.1867339800 0.166E-03 0.4287265712 0.0150252698 4859.8156
139 -154.1867335353 0.164E-03 0.4287288435 0.0150254114 4889.7309
141 -154.1867085092 0.163E-03 0.4286097950 0.0150205230 4905.4643
142 -154.1867203190 0.162E-03 0.4286487926 0.0150235661 4953.8950
143 -154.1867155423 0.161E-03 0.4286291030 0.0150224121 4975.0950
144 -154.1867142426 0.160E-03 0.4286401076 0.0150216150 5014.4126
145 -154.1866847796 0.155E-03 0.4283865936 0.0150193015 5065.8076
147 -154.1866829045 0.154E-03 0.4283687582 0.0150189332 5077.3545
148 -154.1866783696 0.153E-03 0.4283226799 0.0150184255 5123.2547
149 -154.1866721986 0.152E-03 0.4282672752 0.0150179565 5138.0951
151 -154.1866689247 0.156E-03 0.4282905310 0.0150166254 5157.5431
152 -154.1866859493 0.155E-03 0.4283528874 0.0150204436 5188.1897
========== ================= =========== =============== =============== =================
n_d = 9002440
Using pt2-matching weight in selection
# PT2 weight 1.564326 0.6392531
# Total weight 1.564326 1.492224
.. >>>>> [ RES MEM : 12.581169 GB ] [ VIRT MEM : 16.288082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22601.393162 s ] [ CPU TIME: 1587587.076004 s ] <<<<< ..
* Number of generators 6204221
.. >>>>> [ RES MEM : 12.581169 GB ] [ VIRT MEM : 16.288082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22601.406779 s ] [ CPU TIME: 1587587.089534 s ] <<<<< ..
* Number of selectors 6204221
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.171600 0.8535335
# Total weight 1.171600 1.992424
* Correlation ratio 0.8679124384332836
Summary at N_det = 6365687
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16408371 -154.10969999
# Excit. (au) 0.00000000 0.05438371
# Excit. (eV) 0.00000000 1.47985678
# PT2 -0.07771116 0.00014778 -0.07698595 0.00015549
# rPT2 -0.07654893 0.00014557 -0.07584670 0.00015318
#
# E+PT2 -154.24179487 0.00014778 -154.18668595 0.00015549
# E+rPT2 -154.24063263 0.00014557 -154.18554670 0.00015318
# Excit. (au) 0.00000000 0.00020900 0.05510892 0.00021451
# Excit. (eV) 0.00000000 0.00568711 1.49959068 0.00583718
# ============ ============================= =============================
N_det = 6365687
N_states = 2
N_sop = 386829
* State 1
< S^2 > = 1.562049158866118E-011
E = -154.164083707108
Variance = 0.429476258304396
PT norm = 0.123219015560757
PT2 = -7.771116223442115E-002
rPT2 = -7.654892557763067E-002
E+PT2 = -154.241794869342 +/- 1.477835569134917E-004
E+rPT2 = -154.240632632686 +/- 1.455733278784708E-004
* State 2
< S^2 > = 2.00000000356497
E = -154.109699994328
Variance = 0.428352887426948
PT norm = 0.122557919530519
PT2 = -7.698595499108785E-002
rPT2 = -7.584670385064604E-002
E+PT2 = -154.186685949319 +/- 1.554851562875891E-004
E+rPT2 = -154.185546698179 +/- 1.531842607327712E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.438371278006571E-002 1.47985677928534
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.510892002339901E-002 1.49959068123083
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.508593450704780E-002 1.49896521322839
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.540946708510
Vee = 148.609193226900
Vecp = 0.000000000000000E+000
T = 153.929097994461
State 2
---------
Vnn = 98.8385717800406
Ven = -555.171913988220
Vee = 148.319351792162
Vecp = 0.000000000000000E+000
T = 153.904290421689
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0801 -154.30444101
-0.0941 -154.26892871
-0.1330 -154.25988474
-0.1783 -154.25741459
-0.2128 -154.25630233
-0.2747 -154.25462853
-0.3413 -154.25359248
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0788 -154.21253963 0.09190138 2.50076492
-0.0892 -154.22308267 0.04584604 1.24753485
-0.1140 -154.22203641 0.03784833 1.02990587
-0.1699 -154.21055051 0.04686408 1.27523708
-0.2460 -154.20425067 0.05205166 1.41639828
-0.3102 -154.20140487 0.05322366 1.44829012
-0.3571 -154.19981396 0.05377852 1.46338858
=========== =================== =================== ===================
* Number of unique beta determinants 1350769
* Number of unique alpha determinants 1350769
.. >>>>> [ RES MEM : 13.649715 GB ] [ VIRT MEM : 19.646759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24881.377802 s ] [ CPU TIME: 1745978.647127 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 15368193
* Number of threads for diagonalization 72
* Memory(Gb) 24.37185483425856
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1640837080 0.000000 0.862E-03 -154.1096999953 2.000000 0.863E-03
2 -154.1676010871 0.000000 0.986E-04 -154.1130952912 2.000000 0.649E-04
3 -154.1676861019 0.000000 0.178E-04 -154.1131595400 2.000000 0.940E-05
4 -154.1677201687 0.000000 0.604E-05 -154.1131775503 2.000000 0.243E-05
5 -154.1677356196 0.000000 0.167E-05 -154.1131826115 2.000000 0.254E-06
6 -154.1677394617 0.000000 0.525E-06 -154.1131834263 2.000000 0.480E-07
7 -154.1677409033 0.000000 0.130E-06 -154.1131835443 2.000000 0.396E-08
8 -154.1677411397 0.000000 0.223E-07 -154.1131835532 2.000000 0.355E-09
9 -154.1677411896 0.000000 0.461E-08 -154.1131835540 2.000000 0.331E-10
10 -154.1677412006 0.000000 0.515E-09 -154.1131835541 2.000000 0.307E-11
11 -154.1677412019 0.000000 0.464E-10 -154.1131835541 2.000000 0.559E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 30.380676 GB ] [ VIRT MEM : 38.360138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49721.150577 s ] [ CPU TIME: 3468349.447124 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.808399 GB ] [ VIRT MEM : 20.724869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49722.771204 s ] [ CPU TIME: 3468357.278752 s ] <<<<< ..
* Energy of state 1 -154.1677412019053
* S^2 of state 1 0.5489720957802078E-11
* Energy of state 2 -154.1131835540781
* S^2 of state 2 1.999999953671329
* Saved determinants 15368193
Using pt2-matching weight in selection
# PT2 weight 1.171600 0.8535335
# Total weight 1.171600 1.992669
.. >>>>> [ RES MEM : 13.518101 GB ] [ VIRT MEM : 18.347435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49967.156915 s ] [ CPU TIME: 3470830.217289 s ] <<<<< ..
* Number of generators 14901079
.. >>>>> [ RES MEM : 13.518101 GB ] [ VIRT MEM : 18.347435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49967.190633 s ] [ CPU TIME: 3470832.639592 s ] <<<<< ..
* Number of selectors 14901079
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1677412019053
* PT2 Energy denominator -154.1131835540781
.. >>>>> [ RES MEM : 15.459385 GB ] [ VIRT MEM : 20.310165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49979.367750 s ] [ CPU TIME: 3471410.741372 s ] <<<<< ..
* Number of generators 7615691
.. >>>>> [ RES MEM : 15.459385 GB ] [ VIRT MEM : 20.310165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49979.384310 s ] [ CPU TIME: 3471410.757838 s ] <<<<< ..
* Number of selectors 7615691
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 8607903
* Number of fragmented tasks 27829
* Number of threads for PT2 72
* Memory (Gb) 27.73747138518840
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2422413781 0.140E-02 0.4147620376 0.0143762365 943.1543
4 -154.2431568804 0.129E-02 0.4211336632 0.0145243761 1135.5623
5 -154.2426195527 0.113E-02 0.4162784778 0.0144948236 1296.5745
6 -154.2427159691 0.917E-03 0.4164596081 0.0145444640 1431.0387
7 -154.2424400404 0.750E-03 0.4142839859 0.0145135347 1609.2003
8 -154.2425907201 0.664E-03 0.4157316339 0.0145350372 1811.1153
9 -154.2427550470 0.623E-03 0.4174696982 0.0145338388 1916.3896
10 -154.2427097489 0.557E-03 0.4180995721 0.0144959119 2011.8806
11 -154.2426468352 0.506E-03 0.4179050296 0.0144769093 2060.0143
12 -154.2427687074 0.478E-03 0.4179336870 0.0145188779 2197.6634
13 -154.2427858824 0.439E-03 0.4174671938 0.0145413386 2389.0139
14 -154.2427385244 0.407E-03 0.4178381037 0.0145204451 2472.9913
15 -154.2428449942 0.393E-03 0.4187285830 0.0145362179 2602.9513
17 -154.2427579536 0.352E-03 0.4190289910 0.0144896911 2682.2133
18 -154.2428574077 0.347E-03 0.4203393639 0.0144873288 2767.7073
19 -154.2428859523 0.339E-03 0.4208134888 0.0144888490 2959.7174
20 -154.2428395991 0.325E-03 0.4200877511 0.0144965462 3136.4514
22 -154.2427762649 0.303E-03 0.4198908517 0.0144758875 3223.6305
23 -154.2427303094 0.294E-03 0.4195602895 0.0144703750 3321.8034
24 -154.2427568013 0.282E-03 0.4196882050 0.0144760681 3445.9631
25 -154.2427116621 0.274E-03 0.4195454572 0.0144626090 3557.0005
27 -154.2431457659 0.375E-03 0.4223780354 0.0145339680 3729.6578
28 -154.2430792411 0.368E-03 0.4219069267 0.0145234705 3844.4374
29 -154.2430256115 0.359E-03 0.4213962144 0.0145182117 3980.8163
30 -154.2430922776 0.353E-03 0.4216846098 0.0145335708 4128.3063
31 -154.2430866801 0.341E-03 0.4215906580 0.0145354903 4205.2645
32 -154.2431265265 0.333E-03 0.4216115347 0.0145512363 4335.1473
33 -154.2430323112 0.319E-03 0.4208280297 0.0145414335 4358.3466
34 -154.2430057961 0.311E-03 0.4206237807 0.0145380607 4512.9393
35 -154.2430050770 0.302E-03 0.4206083836 0.0145384824 4549.2883
36 -154.2430260838 0.294E-03 0.4209193930 0.0145360951 4613.4243
37 -154.2430608229 0.288E-03 0.4208786493 0.0145490063 4686.3623
38 -154.2430377960 0.281E-03 0.4206646672 0.0145449190 4715.9880
39 -154.2429978918 0.297E-03 0.4203427498 0.0145393303 4810.0483
40 -154.2430339107 0.292E-03 0.4204475957 0.0145477096 4939.4084
41 -154.2429799926 0.290E-03 0.4201808555 0.0145358765 4992.7123
42 -154.2429729782 0.283E-03 0.4200326373 0.0145365024 5096.8263
43 -154.2429825393 0.276E-03 0.4201758825 0.0145356436 5190.2797
44 -154.2430339277 0.275E-03 0.4203510779 0.0145476995 5282.2493
45 -154.2429165200 0.293E-03 0.4195505849 0.0145290259 5294.5183
46 -154.2429472262 0.289E-03 0.4196695641 0.0145370288 5327.5344
47 -154.2429341489 0.268E-03 0.4197728349 0.0145283493 5484.2413
49 -154.2428968333 0.258E-03 0.4191720791 0.0145334828 5559.2290
50 -154.2428544183 0.257E-03 0.4188225823 0.0145288754 5637.6413
51 -154.2428750822 0.252E-03 0.4190041582 0.0145322179 5729.2145
52 -154.2429206868 0.253E-03 0.4191467680 0.0145457477 5754.0885
53 -154.2429851757 0.257E-03 0.4194925676 0.0145579602 5769.6406
54 -154.2429850734 0.252E-03 0.4195297302 0.0145563731 5844.1453
55 -154.2429555225 0.249E-03 0.4193492382 0.0145511026 5958.1145
58 -154.2430127427 0.240E-03 0.4194391627 0.0145680403 6047.3239
60 -154.2429360682 0.241E-03 0.4191040671 0.0145508605 6120.3756
61 -154.2429643747 0.238E-03 0.4193031905 0.0145556600 6208.4132
62 -154.2428130549 0.227E-03 0.4183311396 0.0145326847 6237.7973
63 -154.2427883161 0.225E-03 0.4181153916 0.0145296961 6337.0836
67 -154.2427774028 0.212E-03 0.4180852822 0.0145270306 6408.6943
68 -154.2427532083 0.211E-03 0.4178496408 0.0145254997 6468.8236
69 -154.2427453087 0.208E-03 0.4177695293 0.0145243402 6521.9883
70 -154.2427301556 0.206E-03 0.4177686097 0.0145176821 6526.0195
71 -154.2427242605 0.204E-03 0.4177752781 0.0145151091 6713.7215
74 -154.2427485999 0.196E-03 0.4178197189 0.0145230359 6783.3499
75 -154.2427515921 0.193E-03 0.4178104274 0.0145244715 6844.4623
76 -154.2427970219 0.196E-03 0.4180634771 0.0145325932 6855.9318
77 -154.2428249759 0.195E-03 0.4182863158 0.0145358547 6956.1043
78 -154.2427949599 0.195E-03 0.4180947738 0.0145304515 7039.4522
80 -154.2428237079 0.193E-03 0.4182047836 0.0145368951 7172.7994
82 -154.2427482880 0.187E-03 0.4177645625 0.0145219036 7252.1743
84 -154.2427555520 0.188E-03 0.4179208511 0.0145206996 7286.2163
85 -154.2427386641 0.187E-03 0.4178456686 0.0145170666 7383.2058
86 -154.2427064601 0.187E-03 0.4176787273 0.0145101965 7455.7373
87 -154.2426942951 0.185E-03 0.4176151228 0.0145079721 7515.3683
89 -154.2426657799 0.185E-03 0.4174038533 0.0145041075 7527.4723
91 -154.2425945120 0.191E-03 0.4169159620 0.0144923845 7650.2753
92 -154.2426336703 0.193E-03 0.4172327997 0.0144967817 7680.4033
93 -154.2426330326 0.191E-03 0.4172258035 0.0144967226 7700.3243
94 -154.2426384639 0.189E-03 0.4172473079 0.0144983410 7761.6333
95 -154.2426562574 0.188E-03 0.4174735633 0.0144988766 7774.7893
96 -154.2426724622 0.187E-03 0.4175029435 0.0145039168 7825.2487
97 -154.2426841580 0.185E-03 0.4175228959 0.0145079438 7887.8762
100 -154.2426538699 0.181E-03 0.4172313445 0.0145061211 7969.3244
103 -154.2426475407 0.179E-03 0.4173412676 0.0145006570 8034.1773
104 -154.2426555167 0.178E-03 0.4174296974 0.0145010344 8176.9573
105 -154.2425704093 0.180E-03 0.4168107668 0.0144903073 8285.3093
110 -154.2425840161 0.175E-03 0.4169699235 0.0144911662 8328.8123
111 -154.2425967525 0.174E-03 0.4171010843 0.0144915949 8419.3843
113 -154.2425970675 0.171E-03 0.4170832550 0.0144918033 8503.9968
114 -154.2426105273 0.170E-03 0.4171530664 0.0144942518 8572.5763
115 -154.2426174245 0.168E-03 0.4171662764 0.0144965641 8578.3894
118 -154.2426238266 0.170E-03 0.4172144397 0.0144972645 8609.4713
119 -154.2426629111 0.165E-03 0.4174044906 0.0145052665 8651.6935
120 -154.2426572306 0.164E-03 0.4173585774 0.0145045864 8743.6360
122 -154.2426356591 0.162E-03 0.4172272114 0.0145009903 8815.6673
123 -154.2426379960 0.161E-03 0.4172583011 0.0145008468 8844.3105
124 -154.2426430526 0.160E-03 0.4173015817 0.0145018155 8950.2143
125 -154.2426485279 0.159E-03 0.4173228050 0.0145030612 9017.8341
126 -154.2426410002 0.158E-03 0.4172315190 0.0145027627 9106.1963
128 -154.2426762062 0.157E-03 0.4174716252 0.0145084016 9230.2177
132 -154.2426546619 0.154E-03 0.4173239565 0.0145047552 9253.9067
133 -154.2426647746 0.150E-03 0.4174369224 0.0145045454 9258.4593
134 -154.2426612445 0.149E-03 0.4174012463 0.0145043561 9282.8577
135 -154.2426469546 0.149E-03 0.4172876203 0.0145027264 9307.0139
136 -154.2426507921 0.148E-03 0.4173161009 0.0145034816 9352.1119
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 16.340027 GB ] [ VIRT MEM : 20.994011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59360.843271 s ] [ CPU TIME: 4139647.605193 s ] <<<<< ..
* Number of generators 7285660
.. >>>>> [ RES MEM : 16.340027 GB ] [ VIRT MEM : 20.994011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59360.859261 s ] [ CPU TIME: 4139647.621089 s ] <<<<< ..
* Number of selectors 7285660
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 9441179
* Number of fragmented tasks 71348
* Number of threads for PT2 72
* Memory (Gb) 27.72115643396974
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1870029241 0.541E-03 0.4138469276 0.0142132639 916.9744
4 -154.1881725950 0.135E-02 0.4234020475 0.0143549976 1094.6693
5 -154.1885937967 0.111E-02 0.4256264737 0.0144440913 1278.2974
6 -154.1877453104 0.130E-02 0.4201358437 0.0143094178 1461.8214
7 -154.1879649683 0.111E-02 0.4213164639 0.0143557052 1598.3025
8 -154.1879793038 0.965E-03 0.4222418830 0.0143399109 1756.3303
9 -154.1878966216 0.851E-03 0.4208952557 0.0143491070 1952.5078
10 -154.1879956298 0.765E-03 0.4213982412 0.0143701985 1991.4334
11 -154.1881912326 0.719E-03 0.4224945843 0.0144171496 2162.1013
12 -154.1881271197 0.662E-03 0.4214577710 0.0144229383 2216.7418
13 -154.1878111912 0.688E-03 0.4198639659 0.0143572590 2359.6705
14 -154.1879952756 0.663E-03 0.4203036853 0.0144089670 2545.9212
15 -154.1878834697 0.627E-03 0.4194545917 0.0143972531 2613.6961
16 -154.1876935915 0.617E-03 0.4181577788 0.0143673854 2618.1293
17 -154.1876453491 0.581E-03 0.4176692673 0.0143614133 2719.7967
18 -154.1877310207 0.559E-03 0.4185769533 0.0143643824 2848.2723
19 -154.1877681154 0.529E-03 0.4187754891 0.0143691031 2971.1613
20 -154.1876433894 0.517E-03 0.4181190541 0.0143484819 3146.0924
21 -154.1877410029 0.502E-03 0.4188185286 0.0143603204 3188.3033
22 -154.1878893555 0.501E-03 0.4197276983 0.0143846113 3311.1453
23 -154.1878207534 0.484E-03 0.4193372192 0.0143723873 3390.4725
24 -154.1877366563 0.471E-03 0.4186236101 0.0143647407 3503.5354
25 -154.1878529730 0.466E-03 0.4189540315 0.0143933489 3592.9254
26 -154.1878851879 0.449E-03 0.4195449743 0.0143876872 3630.4233
27 -154.1879483358 0.436E-03 0.4200592004 0.0143968458 3852.1533
28 -154.1879187557 0.407E-03 0.4198202609 0.0143944396 3989.7664
29 -154.1877742034 0.419E-03 0.4189768772 0.0143681088 4101.0918
30 -154.1878603826 0.414E-03 0.4195483309 0.0143806051 4195.4133
31 -154.1877764497 0.409E-03 0.4190137235 0.0143646453 4302.9888
32 -154.1877281441 0.399E-03 0.4185731801 0.0143626657 4457.3002
33 -154.1877436871 0.387E-03 0.4188566171 0.0143625585 4483.0092
34 -154.1877766972 0.377E-03 0.4194441568 0.0143573270 4653.2414
35 -154.1878968185 0.385E-03 0.4202229342 0.0143748595 4724.7807
36 -154.1878720327 0.375E-03 0.4200436225 0.0143699608 4833.5323
37 -154.1879021785 0.366E-03 0.4201568570 0.0143782093 4892.3695
38 -154.1877695108 0.352E-03 0.4192632486 0.0143589727 4941.6813
39 -154.1877953754 0.344E-03 0.4194823883 0.0143609732 5073.2818
40 -154.1878690733 0.344E-03 0.4201369752 0.0143666333 5206.1413
41 -154.1879248485 0.340E-03 0.4206299088 0.0143712867 5307.2026
42 -154.1879236516 0.331E-03 0.4207178196 0.0143700523 5432.7093
43 -154.1878959517 0.325E-03 0.4204887256 0.0143664255 5503.6833
44 -154.1878800769 0.318E-03 0.4204115381 0.0143618867 5555.2353
45 -154.1879068492 0.312E-03 0.4205616813 0.0143666004 5658.9103
46 -154.1878320689 0.314E-03 0.4201858394 0.0143503475 5688.6024
47 -154.1877501215 0.311E-03 0.4196443053 0.0143402917 5816.6123
48 -154.1878014077 0.309E-03 0.4199540875 0.0143485318 5896.1651
49 -154.1877949660 0.302E-03 0.4198558712 0.0143495672 5968.6923
50 -154.1878431148 0.300E-03 0.4202113241 0.0143573961 6035.7644
51 -154.1878521323 0.294E-03 0.4201801943 0.0143619918 6167.3995
52 -154.1878894770 0.291E-03 0.4204122549 0.0143688150 6229.2213
53 -154.1878225359 0.293E-03 0.4199043927 0.0143598047 6300.2555
54 -154.1877970362 0.289E-03 0.4196440728 0.0143602224 6361.4333
55 -154.1878303067 0.286E-03 0.4199241895 0.0143634640 6504.9522
58 -154.1878015843 0.294E-03 0.4197739798 0.0143607390 6593.8853
59 -154.1878017600 0.289E-03 0.4198244130 0.0143588803 6626.6544
60 -154.1878070757 0.284E-03 0.4198467621 0.0143607913 6716.6695
61 -154.1878507618 0.282E-03 0.4202399375 0.0143662972 6746.1404
62 -154.1878486122 0.278E-03 0.4200658071 0.0143706544 6808.6261
63 -154.1878150457 0.275E-03 0.4198358899 0.0143650698 6910.3352
65 -154.1878419593 0.268E-03 0.4201553289 0.0143647893 6946.9816
67 -154.1878514661 0.263E-03 0.4201952324 0.0143664129 7000.5076
68 -154.1878512631 0.259E-03 0.4201278820 0.0143684285 7127.2145
69 -154.1878781531 0.257E-03 0.4203321731 0.0143725881 7221.0046
70 -154.1878734365 0.251E-03 0.4202616672 0.0143713029 7232.5393
71 -154.1878878710 0.247E-03 0.4205683923 0.0143687733 7388.9304
73 -154.1878808427 0.241E-03 0.4205959843 0.0143650504 7465.8518
74 -154.1879392718 0.245E-03 0.4210987444 0.0143695614 7558.6433
75 -154.1879351315 0.242E-03 0.4210427821 0.0143698835 7585.1464
76 -154.1878982000 0.241E-03 0.4207918395 0.0143639831 7625.2434
77 -154.1879071911 0.238E-03 0.4209489842 0.0143628757 7769.5260
78 -154.1879411146 0.238E-03 0.4211618570 0.0143694258 7871.3165
80 -154.1879955803 0.235E-03 0.4214833808 0.0143790545 7982.6064
81 -154.1879592067 0.235E-03 0.4212055946 0.0143750190 8028.4948
82 -154.1879888789 0.234E-03 0.4213723096 0.0143808374 8078.1869
83 -154.1879897525 0.231E-03 0.4213517732 0.0143819752 8088.0084
84 -154.1879694114 0.229E-03 0.4212021059 0.0143803322 8207.2453
85 -154.1879684204 0.226E-03 0.4212196024 0.0143793946 8280.6091
86 -154.1879676070 0.224E-03 0.4211430318 0.0143809356 8341.5214
87 -154.1879864641 0.223E-03 0.4212427066 0.0143863295 8454.7613
88 -154.1879612933 0.222E-03 0.4210990668 0.0143826453 8481.8843
89 -154.1879669560 0.219E-03 0.4211041749 0.0143843676 8574.6233
91 -154.1879609639 0.215E-03 0.4210756581 0.0143825561 8675.7102
92 -154.1879770922 0.213E-03 0.4211846799 0.0143847070 8748.4864
93 -154.1879888401 0.211E-03 0.4212892248 0.0143850016 8779.6443
94 -154.1879553297 0.212E-03 0.4210134568 0.0143808404 8840.6143
95 -154.1879674266 0.210E-03 0.4211013743 0.0143829196 8845.4653
96 -154.1879261687 0.212E-03 0.4208773486 0.0143755040 8917.6343
97 -154.1878723674 0.216E-03 0.4204651672 0.0143684712 9057.5105
100 -154.1878854426 0.211E-03 0.4204289019 0.0143736405 9128.2692
101 -154.1879197132 0.212E-03 0.4205614010 0.0143816236 9148.4334
103 -154.1879302154 0.208E-03 0.4206255781 0.0143827710 9283.1143
104 -154.1879209356 0.207E-03 0.4205474127 0.0143814856 9377.5385
105 -154.1879407076 0.200E-03 0.4206457147 0.0143841060 9435.3273
106 -154.1879124597 0.200E-03 0.4203971715 0.0143813444 9466.5984
107 -154.1878879839 0.200E-03 0.4202371769 0.0143775972 9490.6295
108 -154.1878916450 0.198E-03 0.4202743888 0.0143778396 9496.5284
109 -154.1879139637 0.198E-03 0.4204131749 0.0143818537 9542.2993
110 -154.1879444748 0.198E-03 0.4206530084 0.0143853827 9606.0531
111 -154.1879736176 0.199E-03 0.4208855401 0.0143888112 9681.9014
113 -154.1879843528 0.196E-03 0.4210067580 0.0143889376 9792.5825
114 -154.1879974606 0.195E-03 0.4210696240 0.0143914460 9851.5927
115 -154.1879841755 0.194E-03 0.4209719764 0.0143891060 9900.8757
116 -154.1880001721 0.193E-03 0.4211165023 0.0143905659 9902.1708
117 -154.1879666622 0.194E-03 0.4208351621 0.0143871321 9943.7654
118 -154.1879676391 0.192E-03 0.4208329972 0.0143873369 9971.6536
119 -154.1879778426 0.191E-03 0.4209605202 0.0143878209 10060.9103
120 -154.1879368946 0.194E-03 0.4206738713 0.0143818372 10119.9321
121 -154.1879579363 0.193E-03 0.4207923541 0.0143857251 10182.9653
122 -154.1879758200 0.193E-03 0.4208980782 0.0143892084 10255.8777
123 -154.1879697181 0.191E-03 0.4208420173 0.0143892307 10357.5364
124 -154.1879497333 0.191E-03 0.4207168960 0.0143855389 10401.4940
125 -154.1879395569 0.192E-03 0.4206309636 0.0143852865 10518.1192
126 -154.1879643744 0.192E-03 0.4208660983 0.0143872366 10626.3814
128 -154.1879654572 0.189E-03 0.4208399732 0.0143878900 10699.4984
129 -154.1879745769 0.187E-03 0.4208518093 0.0143902228 10705.0523
131 -154.1879384190 0.186E-03 0.4205256599 0.0143871938 10839.0724
133 -154.1879820250 0.187E-03 0.4207649615 0.0143956428 10841.5504
134 -154.1879964635 0.187E-03 0.4208803992 0.0143974417 10946.6338
135 -154.1879922251 0.185E-03 0.4208577101 0.0143967411 10986.1964
136 -154.1879808180 0.184E-03 0.4208450920 0.0143932773 11070.7914
137 -154.1879625720 0.184E-03 0.4208330605 0.0143875554 11114.7013
138 -154.1879734409 0.183E-03 0.4209015720 0.0143888668 11185.6973
139 -154.1879619147 0.182E-03 0.4208065705 0.0143871185 11247.9433
140 -154.1879769081 0.181E-03 0.4208663794 0.0143906843 11260.1782
141 -154.1879595560 0.181E-03 0.4207298800 0.0143886698 11270.9393
142 -154.1879663311 0.179E-03 0.4207970853 0.0143890234 11408.2023
143 -154.1880014270 0.182E-03 0.4210555654 0.0143943309 11451.2567
144 -154.1880049334 0.180E-03 0.4210186279 0.0143965111 11455.7224
145 -154.1880024641 0.179E-03 0.4209817291 0.0143968003 11475.7630
146 -154.1880373344 0.181E-03 0.4212690170 0.0144005076 11533.3079
147 -154.1880796498 0.179E-03 0.4215027386 0.0144080738 11657.4262
148 -154.1881086864 0.180E-03 0.4217110683 0.0144126572 11687.4007
149 -154.1880963977 0.179E-03 0.4216450688 0.0144099817 11726.8505
150 -154.1881158662 0.179E-03 0.4217818316 0.0144128997 11734.4963
151 -154.1881309435 0.178E-03 0.4218768442 0.0144154780 11835.0004
152 -154.1881210609 0.177E-03 0.4217920791 0.0144147372 11886.1763
153 -154.1881036115 0.177E-03 0.4216716050 0.0144124435 12009.5872
154 -154.1881095449 0.176E-03 0.4217327674 0.0144129388 12070.0656
155 -154.1880900580 0.176E-03 0.4216156035 0.0144093969 12164.7565
156 -154.1880776216 0.175E-03 0.4215639079 0.0144065374 12236.0344
157 -154.1880987663 0.176E-03 0.4217296539 0.0144093689 12264.9784
158 -154.1880927399 0.175E-03 0.4216692260 0.0144088763 12323.9020
159 -154.1880832395 0.174E-03 0.4216274359 0.0144067821 12445.2948
160 -154.1880918700 0.173E-03 0.4216993863 0.0144077287 12454.7054
161 -154.1881037231 0.172E-03 0.4217906596 0.0144090244 12468.2564
162 -154.1880865480 0.170E-03 0.4217425727 0.0144043556 12506.3473
163 -154.1880691070 0.170E-03 0.4216178860 0.0144016184 12612.4823
165 -154.1880963022 0.169E-03 0.4217621001 0.0144067785 12684.4470
168 -154.1880704014 0.167E-03 0.4216309776 0.0144015781 12786.4873
169 -154.1880469130 0.168E-03 0.4214607252 0.0143985812 12810.4533
170 -154.1880477671 0.167E-03 0.4214478989 0.0143992430 12896.5384
171 -154.1880429041 0.166E-03 0.4214133044 0.0143984068 12984.3759
172 -154.1880359205 0.165E-03 0.4213439896 0.0143980320 13078.6533
174 -154.1880175464 0.163E-03 0.4211852027 0.0143961152 13154.9024
175 -154.1880347597 0.163E-03 0.4213042147 0.0143987297 13238.7658
177 -154.1880453584 0.162E-03 0.4213883763 0.0143997329 13319.4725
180 -154.1880340284 0.159E-03 0.4213720387 0.0143957562 13333.1414
181 -154.1880527227 0.160E-03 0.4215148860 0.0143982793 13398.3113
182 -154.1880515100 0.159E-03 0.4214888470 0.0143988203 13478.8599
183 -154.1880423068 0.158E-03 0.4213907785 0.0143983870 13504.7416
185 -154.1880625225 0.158E-03 0.4215190438 0.0144020139 13540.8714
186 -154.1880653400 0.157E-03 0.4215511303 0.0144020679 13605.5094
187 -154.1880541288 0.156E-03 0.4214804783 0.0144003754 13644.6673
188 -154.1880532114 0.156E-03 0.4214618961 0.0144009082 13666.4699
189 -154.1880400218 0.155E-03 0.4213971129 0.0143985045 13702.5898
190 -154.1880252676 0.151E-03 0.4211745759 0.0144005089 13791.1263
191 -154.1880099952 0.151E-03 0.4211230825 0.0143969077 13849.7984
192 -154.1879985375 0.150E-03 0.4210272244 0.0143958311 13883.1666
193 -154.1879970893 0.149E-03 0.4210352833 0.0143952350 13899.1794
194 -154.1880030011 0.149E-03 0.4210630689 0.0143964321 13978.7735
195 -154.1880075690 0.148E-03 0.4210669321 0.0143977234 13983.3843
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.171600 0.8535335
# Total weight 1.171600 1.992669
.. >>>>> [ RES MEM : 16.884148 GB ] [ VIRT MEM : 20.808357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73374.535629 s ] [ CPU TIME: 5140086.039448 s ] <<<<< ..
* Number of generators 14901079
.. >>>>> [ RES MEM : 16.884148 GB ] [ VIRT MEM : 20.808357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73374.568620 s ] [ CPU TIME: 5140086.072306 s ] <<<<< ..
* Number of selectors 14901079
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.053900 0.9488566
# Total weight 1.053900 2.215211
Summary at N_det = 15368193
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16774120 -154.11318355
# Excit. (au) 0.00000000 0.05455765
# Excit. (eV) 0.00000000 1.48458979
# PT2 -0.07490959 0.00014789 -0.07482401 0.00014809
# rPT2 -0.07383867 0.00014578 -0.07376201 0.00014599
#
# E+PT2 -154.24265079 0.00014789 -154.18800757 0.00014809
# E+rPT2 -154.24157987 0.00014578 -154.18694556 0.00014599
# Excit. (au) 0.00000000 0.00020915 0.05464322 0.00020930
# Excit. (eV) 0.00000000 0.00569136 1.48691842 0.00569523
# ============ ============================= =============================
N_det = 15368193
N_states = 2
N_sop = 676327
* State 1
< S^2 > = 5.489720957802078E-012
E = -154.167741201905
Variance = 0.417316100850990
PT norm = 0.120430401640980
PT2 = -7.490959017370019E-002
rPT2 = -7.383867234506529E-002
E+PT2 = -154.242650792079 +/- 1.478938119861916E-004
E+rPT2 = -154.241579874250 +/- 1.457795016604571E-004
* State 2
< S^2 > = 1.99999995367133
E = -154.113183554078
Variance = 0.421066932120707
PT norm = 0.119990513633912
PT2 = -7.482401495771152E-002
rPT2 = -7.376200994390450E-002
E+PT2 = -154.188007569036 +/- 1.480949139033997E-004
E+rPT2 = -154.186945564022 +/- 1.459929478277538E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.455764782720962E-002 1.48458979484300
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.464322304319830E-002 1.48691841598793
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.463431022837995E-002 1.48667588584872
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.542822717734
Vee = 148.599586517115
Vecp = 0.000000000000000E+000
T = 153.936923218673
State 2
---------
Vnn = 98.8385717800406
Ven = -555.209817557416
Vee = 148.337975662646
Vecp = 0.000000000000000E+000
T = 153.920086560651
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0765 -154.26738671
-0.0801 -154.28878711
-0.0941 -154.27064650
-0.1330 -154.26127223
-0.1783 -154.25854702
-0.2128 -154.25734499
-0.2747 -154.25566885
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0758 -154.23644115 0.03094556 0.84207178
-0.0788 -154.22190112 0.06688599 1.82006120
-0.0892 -154.22374769 0.04689881 1.27618203
-0.1140 -154.22236700 0.03890523 1.05866560
-0.1699 -154.21164563 0.04690138 1.27625216
-0.2460 -154.20554590 0.05179909 1.40952566
-0.3102 -154.20275531 0.05291355 1.43985149
=========== =================== =================== ===================
Wall time: 20:24:01
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