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CBD/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.nofci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 09/02/2021 02:30:11
===============
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_D4h
Task server running : tcp://172.28.0.244:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000886 s ] [ CPU TIME: 0.133237 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002562 s ] [ CPU TIME: 0.239345 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014932 s ] [ CPU TIME: 1.030282 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033738 s ] [ CPU TIME: 2.230986 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044384 s ] [ CPU TIME: 2.902544 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047410 s ] [ CPU TIME: 3.094774 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051911 s ] [ CPU TIME: 3.342677 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056098 s ] [ CPU TIME: 3.582110 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059814 s ] [ CPU TIME: 3.824307 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061302 s ] [ CPU TIME: 3.925302 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.146364 s ] [ CPU TIME: 7.148522 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022167 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149771 s ] [ CPU TIME: 7.364157 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022186 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180948 s ] [ CPU TIME: 9.432040 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022190 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183341 s ] [ CPU TIME: 9.592881 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 434.178596000000 s
wall time : 7.47331595420837 s ( x 58.0971818481066 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.254406 GB ] [ VIRT MEM : 5.400852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.582878 s ] [ CPU TIME: 438.627530 s ] <<<<< ..
Buffers : 73.84235 MB / core
5.147059 % in 5.46628093719482 s 371.513282775879 MB
59.55882 % in 9.01464104652405 s 649.766666412354 MB
93.38235 % in 11.7586801052094 s 649.802639007568 MB
Molecular integrals provided:
Size of MO map 649.780838012695 MB
Number of MO integrals: 34031200
cpu time : 829.954804000000 s
wall time : 15.1071369647980 s ( x 54.9379280755795 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.652874 GB ] [ VIRT MEM : 6.856346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.644032 s ] [ CPU TIME: 1268.212649 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.652874 GB ] [ VIRT MEM : 6.856346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.645564 s ] [ CPU TIME: 1268.319968 s ] <<<<< ..
* Number of determinants 2281
* Dimension of the psi arrays 100000
Read psi_coef 2281 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.654415 GB ] [ VIRT MEM : 6.857845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.731988 s ] [ CPU TIME: 1274.089416 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.654415 GB ] [ VIRT MEM : 6.857845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.732598 s ] [ CPU TIME: 1274.132936 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.657440 GB ] [ VIRT MEM : 6.860832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.813009 s ] [ CPU TIME: 1279.221794 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.657513 GB ] [ VIRT MEM : 6.860832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.025169 s ] [ CPU TIME: 1290.872276 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.657513 GB ] [ VIRT MEM : 6.860832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.025783 s ] [ CPU TIME: 1290.916140 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.657513 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.027308 s ] [ CPU TIME: 1291.018202 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.660072 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.029401 s ] [ CPU TIME: 1291.158653 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.660072 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.029983 s ] [ CPU TIME: 1291.199970 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.660072 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.031399 s ] [ CPU TIME: 1291.299152 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.660072 GB ] [ VIRT MEM : 6.863819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.032038 s ] [ CPU TIME: 1291.344170 s ] <<<<< ..
* Number of unique alpha determinants 1141
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.660542 GB ] [ VIRT MEM : 6.874302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.042065 s ] [ CPU TIME: 1292.044008 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.660542 GB ] [ VIRT MEM : 6.874302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.043463 s ] [ CPU TIME: 1292.142361 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.662975 GB ] [ VIRT MEM : 6.940521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.063845 s ] [ CPU TIME: 1293.128669 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.662975 GB ] [ VIRT MEM : 6.940521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.064462 s ] [ CPU TIME: 1293.172801 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.662975 GB ] [ VIRT MEM : 6.940521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.068923 s ] [ CPU TIME: 1293.486305 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.662975 GB ] [ VIRT MEM : 6.940521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.087529 s ] [ CPU TIME: 1294.786128 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.245953 s ] [ CPU TIME: 1416.528706 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.246583 s ] [ CPU TIME: 1416.569401 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.247214 s ] [ CPU TIME: 1416.609147 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.256903 s ] [ CPU TIME: 1417.239945 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.257176 s ] [ CPU TIME: 1417.258556 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.566044 GB ] [ VIRT MEM : 8.847755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.257891 s ] [ CPU TIME: 1417.305557 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.571949 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.275210 s ] [ CPU TIME: 1418.452175 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.571949 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.275832 s ] [ CPU TIME: 1418.493758 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.572174 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.277107 s ] [ CPU TIME: 1418.578682 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.572174 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.278261 s ] [ CPU TIME: 1418.655025 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.279349 s ] [ CPU TIME: 1418.726697 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.280187 s ] [ CPU TIME: 1418.782616 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.281154 s ] [ CPU TIME: 1418.846566 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.281779 s ] [ CPU TIME: 1418.888188 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.572414 GB ] [ VIRT MEM : 8.857079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.282054 s ] [ CPU TIME: 1418.906982 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 -153.6436158922 0.000000 0.280E-11 -153.6055294055 0.000000 0.879E-10
2 -153.6436158922 0.000000 0.131E-11 -153.6055294055 0.000000 0.565E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.575756 GB ] [ VIRT MEM : 8.873741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.364816 s ] [ CPU TIME: 1424.579083 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.575974 GB ] [ VIRT MEM : 8.873741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.371127 s ] [ CPU TIME: 1425.025598 s ] <<<<< ..
* Energy of state 1 -153.6436158922159
* S^2 of state 1 0.1037154526865413E-10
* Energy of state 2 -153.6055294055390
* S^2 of state 2 0.3340153484985552E-09
* Saved determinants 2281
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.541323 s ] [ CPU TIME: 1435.279302 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.986987 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.542272 s ] [ CPU TIME: 1435.346957 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.544926 s ] [ CPU TIME: 1435.534821 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.545307 s ] [ CPU TIME: 1435.562295 s ] <<<<< ..
* Number of generators 712
.. >>>>> [ RES MEM : 3.576134 GB ] [ VIRT MEM : 8.874172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.545583 s ] [ CPU TIME: 1435.582045 s ] <<<<< ..
* Number of selectors 712
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6436158922159
* PT2 Energy denominator -153.6055294055390
.. >>>>> [ RES MEM : 3.580658 GB ] [ VIRT MEM : 8.884644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.554297 s ] [ CPU TIME: 1436.198460 s ] <<<<< ..
* Number of generators 316
.. >>>>> [ RES MEM : 3.580658 GB ] [ VIRT MEM : 8.884644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.554578 s ] [ CPU TIME: 1436.218922 s ] <<<<< ..
* Number of selectors 316
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 316
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258525118231773E-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 : 3.594082 GB ] [ VIRT MEM : 8.902107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.596912 s ] [ CPU TIME: 1438.572605 s ] <<<<< ..
3 -154.2894289765 0.160 1.5027222546 0.3659368277 1.7557
315 -154.4229372055 0.00 1.6602062280 0.4836247448 2.6770
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.613010 GB ] [ VIRT MEM : 8.917747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.257937 s ] [ CPU TIME: 1626.110837 s ] <<<<< ..
* Number of generators 411
.. >>>>> [ RES MEM : 3.613010 GB ] [ VIRT MEM : 8.917747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.258223 s ] [ CPU TIME: 1626.132536 s ] <<<<< ..
* Number of selectors 411
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 411
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258994746953249E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1409135650 0.213 1.3254537201 0.2758259080 9.4642
410 -154.3227061859 0.00 1.6079507277 0.3921825712 9.4699
========== ================= =========== =============== =============== =================
n_d = 3225
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.986987 1.000000
.. >>>>> [ RES MEM : 3.614582 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.849904 s ] [ CPU TIME: 1879.768406 s ] <<<<< ..
* Number of generators 712
.. >>>>> [ RES MEM : 3.614582 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.850157 s ] [ CPU TIME: 1879.788046 s ] <<<<< ..
* Number of selectors 712
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.039739 0.9617797
# Total weight 2.065948 0.9617797
* Correlation ratio 0.6964705113299872E-01
Summary at N_det = 2281
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.64361589 -153.60552941
# Excit. (au) 0.00000000 0.03808649
# Excit. (eV) 0.00000000 1.03638650
# PT2 -0.77932131 0.00000000 -0.71717678 0.00000000
# rPT2 -0.52528196 0.00000000 -0.51514564 0.00000000
#
# E+PT2 -154.42293721 0.00000000 -154.32270619 0.00000000
# E+rPT2 -154.16889785 0.00000000 -154.12067504 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.10023102 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.72742603 0.00000000
# ============ ============================= =============================
N_det = 2281
N_states = 2
N_sop = 1141
* State 1
< S^2 > = 1.037154526865413E-011
E = -153.643615892216
Variance = 1.66020622799819
PT norm = 0.695431337208806
PT2 = -0.779321313316941
rPT2 = -0.525281959648557
E+PT2 = -154.422937205533 +/- 0.000000000000000E+000
E+rPT2 = -154.168897851864 +/- 0.000000000000000E+000
* State 2
< S^2 > = 3.340153484985552E-010
E = -153.605529405539
Variance = 1.60795072772661
PT norm = 0.626244817318212
PT2 = -0.717176780348070
rPT2 = -0.515145639067054
E+PT2 = -154.322706185887 +/- 0.000000000000000E+000
E+rPT2 = -154.120675044606 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 3.808648667691727E-002 1.03638649563949
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.100231019645788 2.72742603134428
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.822280725844053E-002 1.31220993546677
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.614582 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.853542 s ] [ CPU TIME: 1880.028721 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 = 99.4498196070447
Ven = -556.493661904717
Vee = 149.806629901896
Vecp = 0.000000000000000E+000
T = 153.593596503560
State 2
---------
Vnn = 99.4498196070447
Ven = -555.983548938568
Vee = 149.512784823298
Vecp = 0.000000000000000E+000
T = 153.415415102687
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.614838 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.885406 s ] [ CPU TIME: 1882.276741 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.614838 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.888331 s ] [ CPU TIME: 1882.470253 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.614838 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.891044 s ] [ CPU TIME: 1882.652730 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.614838 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.913681 s ] [ CPU TIME: 1884.204041 s ] <<<<< ..
* Number of unique alpha determinants 1801
* Number of unique beta determinants 1801
.. >>>>> [ RES MEM : 3.615547 GB ] [ VIRT MEM : 8.919235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.963528 s ] [ CPU TIME: 1887.753945 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5515
* Number of threads for diagonalization 72
* Memory(Gb) 0.1275902241468430E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6436197837 0.000003 0.315E+00 -153.6056155517 0.000073 0.214E+00
2 -153.8589415770 0.002647 0.172E-01 -153.7984954961 0.000059 0.203E-01
3 -153.8760654577 0.000531 0.673E-03 -153.8112296948 0.000013 0.725E-03
4 -153.8770365839 0.000019 0.644E-04 -153.8119862747 0.000002 0.748E-04
5 -153.8771308085 0.000001 0.108E-04 -153.8120681547 0.000001 0.105E-04
6 -153.8771480079 0.000001 0.311E-05 -153.8120804424 0.000001 0.273E-05
7 -153.8771514926 0.000000 0.683E-06 -153.8120832816 0.000000 0.547E-06
8 -153.8771523081 0.000000 0.573E-07 -153.8120839330 0.000000 0.887E-07
9 -153.8771523901 0.000000 0.859E-08 -153.8120840399 0.000000 0.178E-07
10 -153.8771523989 0.000000 0.109E-08 -153.8120840642 0.000000 0.301E-08
11 -153.8771524005 0.000000 0.113E-09 -153.8120840684 0.000000 0.511E-09
12 -153.8771524007 0.000000 0.207E-10 -153.8120840691 0.000000 0.107E-09
13 -153.8771524007 0.000000 0.341E-11 -153.8120840693 0.000000 0.315E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.629368 GB ] [ VIRT MEM : 9.181583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.492614 s ] [ CPU TIME: 1925.737514 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.627098 GB ] [ VIRT MEM : 9.179108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.493389 s ] [ CPU TIME: 1925.793893 s ] <<<<< ..
* Energy of state 1 -153.8771524007241
* S^2 of state 1 0.2906846373589248E-09
* Energy of state 2 -153.8120840692542
* S^2 of state 2 0.3655506382420238E-10
* Saved determinants 5515
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.039739 0.9617797
# Total weight 2.113413 0.9617797
.. >>>>> [ RES MEM : 3.627098 GB ] [ VIRT MEM : 9.179111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.774743 s ] [ CPU TIME: 1941.192619 s ] <<<<< ..
* Number of generators 3913
.. >>>>> [ RES MEM : 3.627098 GB ] [ VIRT MEM : 9.179111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.775040 s ] [ CPU TIME: 1941.215066 s ] <<<<< ..
* Number of selectors 3913
* Number of comb teeth 81
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8771524007241
* PT2 Energy denominator -153.8120840692542
.. >>>>> [ RES MEM : 3.627850 GB ] [ VIRT MEM : 9.179111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.785393 s ] [ CPU TIME: 1941.946185 s ] <<<<< ..
* Number of generators 2703
.. >>>>> [ RES MEM : 3.627850 GB ] [ VIRT MEM : 9.179111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.785697 s ] [ CPU TIME: 1941.966988 s ] <<<<< ..
* Number of selectors 2703
* Number of comb teeth 58
* pt2_n_tasks_max 1
* Number of tasks 2703
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7808358523994684E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2546379976 0.125E-02 1.1669031509 0.1318829912 4.7068
8 -154.2547030062 0.354E-03 1.1672978700 0.1318939730 6.2341
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.699364 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.813837 s ] [ CPU TIME: 2437.921166 s ] <<<<< ..
* Number of generators 1212
.. >>>>> [ RES MEM : 3.699364 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.814124 s ] [ CPU TIME: 2437.942254 s ] <<<<< ..
* Number of selectors 1212
* Number of comb teeth 44
* pt2_n_tasks_max 1
* Number of tasks 1212
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7800946101546287E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1951797533 0.563E-03 1.1637129471 0.1378345204 15.9054
516 -154.1953445909 0.00 1.1645065397 0.1378733115 15.9182
========== ================= =========== =============== =============== =================
n_d = 7799
Using pt2-matching weight in selection
# PT2 weight 1.039739 0.9617797
# Total weight 2.113413 0.9617797
.. >>>>> [ RES MEM : 3.699615 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.763936 s ] [ CPU TIME: 3563.342477 s ] <<<<< ..
* Number of generators 3913
.. >>>>> [ RES MEM : 3.699615 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.764231 s ] [ CPU TIME: 3563.364195 s ] <<<<< ..
* Number of selectors 3913
* Number of comb teeth 81
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.019675 0.9807051
# Total weight 2.072629 0.9807051
* Correlation ratio 0.4499547800164155
Summary at N_det = 5515
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.87715240 -153.81208407
# Excit. (au) 0.00000000 0.06506833
# Excit. (eV) 0.00000000 1.77060018
# PT2 -0.37754983 0.00024009 -0.38326052 0.00000000
# rPT2 -0.33355599 0.00021212 -0.33682179 0.00000000
#
# E+PT2 -154.25470223 0.00024009 -154.19534459 0.00000000
# E+rPT2 -154.21070839 0.00021212 -154.14890586 0.00000000
# Excit. (au) 0.00000000 0.00033954 0.05935764 0.00024009
# Excit. (eV) 0.00000000 0.00923939 1.61520418 0.00653324
# ============ ============================= =============================
N_det = 5515
N_states = 2
N_sop = 1628
* State 1
< S^2 > = 2.906846373589248E-010
E = -153.877152400724
Variance = 1.16733414922886
PT norm = 0.363171341419551
PT2 = -0.377549826218602
rPT2 = -0.333555985458175
E+PT2 = -154.254702226943 +/- 2.400918887177548E-004
E+rPT2 = -154.210708386182 +/- 2.121152785153090E-004
* State 2
< S^2 > = 3.655506382420238E-011
E = -153.812084069254
Variance = 1.16450653972238
PT norm = 0.371312956252921
PT2 = -0.383260521665791
rPT2 = -0.336821786572059
E+PT2 = -154.195344590920 +/- 0.000000000000000E+000
E+rPT2 = -154.148905855826 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 6.506833146994495E-002 1.77060017641678
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.935763602275562E-002 1.61520417750559
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.180253035606142E-002 1.68173316695527
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.078675554401
Vee = 149.786531796295
Vecp = 0.000000000000000E+000
T = 153.965171750338
State 2
---------
Vnn = 99.4498196070447
Ven = -556.583374205318
Vee = 149.516638350819
Vecp = 0.000000000000000E+000
T = 153.804832178200
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5253 -154.28344842
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5151 -154.20222880 0.08121962 2.21009940
=========== =================== =================== ===================
* Number of unique alpha determinants 3223
* Number of unique beta determinants 3223
.. >>>>> [ RES MEM : 3.700729 GB ] [ VIRT MEM : 9.243214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.893910 s ] [ CPU TIME: 3572.403311 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 13326
* Number of threads for diagonalization 72
* Memory(Gb) 0.2731880545616150E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8772137517 0.000050 0.443E-01 -153.8120884240 0.000004 0.478E-01
2 -153.9717096819 0.000016 0.318E-02 -153.9100494461 0.000020 0.442E-02
3 -153.9737742822 0.000004 0.318E-03 -153.9126885365 0.000003 0.387E-03
4 -153.9740271657 0.000000 0.127E-04 -153.9129966215 0.000000 0.161E-04
5 -153.9740451261 0.000000 0.794E-06 -153.9130201329 0.000000 0.142E-05
6 -153.9740463165 0.000000 0.778E-07 -153.9130220823 0.000000 0.248E-06
7 -153.9740464413 0.000000 0.211E-07 -153.9130224059 0.000000 0.630E-07
8 -153.9740464654 0.000000 0.538E-08 -153.9130224851 0.000000 0.100E-07
9 -153.9740464731 0.000000 0.634E-09 -153.9130225026 0.000000 0.189E-08
10 -153.9740464741 0.000000 0.891E-10 -153.9130225057 0.000000 0.429E-09
11 -153.9740464742 0.000000 0.108E-10 -153.9130225065 0.000000 0.703E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.717628 GB ] [ VIRT MEM : 9.258125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.628865 s ] [ CPU TIME: 3624.561051 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.712944 GB ] [ VIRT MEM : 9.252163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.629890 s ] [ CPU TIME: 3624.635483 s ] <<<<< ..
* Energy of state 1 -153.9740464742270
* S^2 of state 1 0.1444071231497599E-10
* Energy of state 2 -153.9130225064679
* S^2 of state 2 0.1160539869078351E-10
* Saved determinants 13326
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.019675 0.9807051
# Total weight 2.070074 0.9807051
.. >>>>> [ RES MEM : 3.710709 GB ] [ VIRT MEM : 9.249176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.061503 s ] [ CPU TIME: 3645.655901 s ] <<<<< ..
* Number of generators 11677
.. >>>>> [ RES MEM : 3.710709 GB ] [ VIRT MEM : 9.249176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.061841 s ] [ CPU TIME: 3645.680566 s ] <<<<< ..
* Number of selectors 11677
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9740464742270
* PT2 Energy denominator -153.9130225064679
.. >>>>> [ RES MEM : 3.708450 GB ] [ VIRT MEM : 9.245468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.074882 s ] [ CPU TIME: 3646.616461 s ] <<<<< ..
* Number of generators 8491
.. >>>>> [ RES MEM : 3.708450 GB ] [ VIRT MEM : 9.245468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.075181 s ] [ CPU TIME: 3646.638770 s ] <<<<< ..
* Number of selectors 8491
* Number of comb teeth 89
* pt2_n_tasks_max 1
* Number of tasks 8491
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1638195573166013
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2398376565 0.959E-03 0.9364651609 0.0808301832 9.4875
9 -154.2396701929 0.318E-03 0.9358269810 0.0807733079 10.8074
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.932735 GB ] [ VIRT MEM : 9.438644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.922859 s ] [ CPU TIME: 4484.507532 s ] <<<<< ..
* Number of generators 3198
.. >>>>> [ RES MEM : 3.932735 GB ] [ VIRT MEM : 9.438644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.923151 s ] [ CPU TIME: 4484.529502 s ] <<<<< ..
* Number of selectors 3198
* Number of comb teeth 76
* pt2_n_tasks_max 1
* Number of tasks 3198
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1635575125366449
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1773050824 0.586E-03 0.9221527556 0.0817423771 19.9607
145 -154.1777358432 0.881E-05 0.9250768090 0.0818036269 21.0408
========== ================= =========== =============== =============== =================
n_d = 18845
Using pt2-matching weight in selection
# PT2 weight 1.019675 0.9807051
# Total weight 2.070074 0.9807051
.. >>>>> [ RES MEM : 3.934364 GB ] [ VIRT MEM : 9.436390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.764834 s ] [ CPU TIME: 6025.178939 s ] <<<<< ..
* Number of generators 11677
.. >>>>> [ RES MEM : 3.934364 GB ] [ VIRT MEM : 9.436390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.765148 s ] [ CPU TIME: 6025.201998 s ] <<<<< ..
* Number of selectors 11677
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.029543 0.9713051
# Total weight 2.090107 0.9713051
* Correlation ratio 0.6006191138340078
Summary at N_det = 13326
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.97404647 -153.91302251
# Excit. (au) 0.00000000 0.06102397
# Excit. (eV) 0.00000000 1.66054739
# PT2 -0.26573018 0.00022824 -0.26470160 0.00000535
# rPT2 -0.24586721 0.00021118 -0.24468606 0.00000494
#
# E+PT2 -154.23977665 0.00022824 -154.17772411 0.00000535
# E+rPT2 -154.21991368 0.00021118 -154.15770857 0.00000494
# Excit. (au) 0.00000000 0.00032278 0.06205255 0.00022830
# Excit. (eV) 0.00000000 0.00878335 1.68853645 0.00621247
# ============ ============================= =============================
N_det = 13326
N_states = 2
N_sop = 2610
* State 1
< S^2 > = 1.444071231497599E-011
E = -153.974046474227
Variance = 0.936459236680141
PT norm = 0.284231243311965
PT2 = -0.265730178453847
rPT2 = -0.245867206199698
E+PT2 = -154.239776652681 +/- 2.282413053918969E-004
E+rPT2 = -154.219913680427 +/- 2.111805758103779E-004
* State 2
< S^2 > = 1.160539869078351E-011
E = -153.913022506468
Variance = 0.925026451172308
PT norm = 0.286008550354607
PT2 = -0.264701599779297
rPT2 = -0.244686061928610
E+PT2 = -154.177724106247 +/- 5.348803789244852E-006
E+rPT2 = -154.157708568397 +/- 4.944351436902478E-006
-----
Variational Energy difference (au | eV)
Delta E = 6.102396775912666E-002 1.66054739131999
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.205254643367675E-002 1.68853645360996
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.220511203022738E-002 1.69268797657152
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.020980875262
Vee = 149.607392362427
Vecp = 0.000000000000000E+000
T = 153.989722431564
State 2
---------
Vnn = 99.4498196070447
Ven = -556.659113065625
Vee = 149.415157664361
Vecp = 0.000000000000000E+000
T = 153.881113287752
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3336 -154.24572405
-0.5253 -154.26920051
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3368 -154.18108605 0.06463800 1.75889035
-0.5151 -154.19354316 0.07565735 2.05874213
=========== =================== =================== ===================
* Number of unique alpha determinants 6215
* Number of unique beta determinants 6215
.. >>>>> [ RES MEM : 3.938545 GB ] [ VIRT MEM : 9.440300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.000101 s ] [ CPU TIME: 6041.903852 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 32187
* Number of threads for diagonalization 72
* Memory(Gb) 0.6117115914821625E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9740587681 0.000009 0.273E-01 -153.9130244193 0.000001 0.287E-01
2 -154.0461802606 0.000008 0.154E-02 -153.9876918545 0.000005 0.207E-02
3 -154.0475047764 0.000001 0.207E-03 -153.9891600813 0.000001 0.212E-03
4 -154.0476752993 0.000000 0.827E-05 -153.9893756790 0.000000 0.736E-05
5 -154.0476870918 0.000000 0.654E-06 -153.9893895057 0.000000 0.788E-06
6 -154.0476881563 0.000000 0.461E-07 -153.9893908476 0.000000 0.884E-07
7 -154.0476882511 0.000000 0.619E-08 -153.9893910165 0.000000 0.128E-07
8 -154.0476882633 0.000000 0.105E-08 -153.9893910387 0.000000 0.366E-08
9 -154.0476882651 0.000000 0.216E-09 -153.9893910441 0.000000 0.660E-09
10 -154.0476882654 0.000000 0.326E-10 -153.9893910453 0.000000 0.127E-09
11 -154.0476882654 0.000000 0.322E-11 -153.9893910454 0.000000 0.209E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.996246 GB ] [ VIRT MEM : 9.718422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.013705 s ] [ CPU TIME: 6186.434319 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.979038 GB ] [ VIRT MEM : 9.696571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.016252 s ] [ CPU TIME: 6186.618580 s ] <<<<< ..
* Energy of state 1 -154.0476882654452
* S^2 of state 1 0.5188760324572701E-11
* Energy of state 2 -153.9893910454336
* S^2 of state 2 0.1379291098137250E-10
* Saved determinants 32187
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.029543 0.9713051
# Total weight 2.090374 0.9713051
.. >>>>> [ RES MEM : 3.974922 GB ] [ VIRT MEM : 9.684925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.757903 s ] [ CPU TIME: 6221.647374 s ] <<<<< ..
* Number of generators 30377
.. >>>>> [ RES MEM : 3.974922 GB ] [ VIRT MEM : 9.684925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.758260 s ] [ CPU TIME: 6221.673758 s ] <<<<< ..
* Number of selectors 30377
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -154.0476882654452
* PT2 Energy denominator -153.9893910454336
.. >>>>> [ RES MEM : 3.980373 GB ] [ VIRT MEM : 9.691723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.780773 s ] [ CPU TIME: 6223.289584 s ] <<<<< ..
* Number of generators 22509
.. >>>>> [ RES MEM : 3.980373 GB ] [ VIRT MEM : 9.691723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.781100 s ] [ CPU TIME: 6223.313861 s ] <<<<< ..
* Number of selectors 22509
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 23173
* Number of fragmented tasks 332
* Number of threads for PT2 72
* Memory (Gb) 0.3709209875389934
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2375014629 0.603E-03 0.7450091971 0.0515151546 8.1469
4 -154.2377774971 0.589E-03 0.7472775413 0.0515280487 12.4686
7 -154.2380424161 0.413E-03 0.7483555765 0.0516014951 15.9237
9 -154.2379266808 0.355E-03 0.7474804304 0.0515889139 18.4306
15 -154.2380884211 0.217E-03 0.7482305361 0.0516306895 19.8416
18 -154.2379399046 0.170E-03 0.7475214005 0.0515981131 21.5901
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.353878 GB ] [ VIRT MEM : 9.974819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.539889 s ] [ CPU TIME: 7771.446131 s ] <<<<< ..
* Number of generators 7908
.. >>>>> [ RES MEM : 4.353878 GB ] [ VIRT MEM : 9.974819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.540188 s ] [ CPU TIME: 7771.468344 s ] <<<<< ..
* Number of selectors 7908
* Number of comb teeth 98
* pt2_n_tasks_max 1
* Number of tasks 7908
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3701223178207874
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1757489003 0.468E-03 0.7311749102 0.0509113076 29.7434
52 -154.1756195412 0.605E-04 0.7301429618 0.0508984406 30.8799
========== ================= =========== =============== =============== =================
n_d = 45519
Using pt2-matching weight in selection
# PT2 weight 1.029543 0.9713051
# Total weight 2.090374 0.9713051
.. >>>>> [ RES MEM : 4.434452 GB ] [ VIRT MEM : 10.049625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.467068 s ] [ CPU TIME: 10027.570900 s ] <<<<< ..
* Number of generators 30377
.. >>>>> [ RES MEM : 4.434452 GB ] [ VIRT MEM : 10.049625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.467415 s ] [ CPU TIME: 10027.596787 s ] <<<<< ..
* Number of selectors 30377
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 1.031949 0.9690399
# Total weight 2.095260 0.9690399
* Correlation ratio 0.7102143759669904
Summary at N_det = 32187
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.04768827 -153.98939105
# Excit. (au) 0.00000000 0.05829722
# Excit. (eV) 0.00000000 1.58634878
# PT2 -0.19025164 0.00017029 -0.18623926 0.00005485
# rPT2 -0.18091668 0.00016194 -0.17721851 0.00005219
#
# E+PT2 -154.23793990 0.00017029 -154.17563031 0.00005485
# E+rPT2 -154.22860495 0.00016194 -154.16660955 0.00005219
# Excit. (au) 0.00000000 0.00024083 0.06230960 0.00017891
# Excit. (eV) 0.00000000 0.00655327 1.69553119 0.00486831
# ============ ============================= =============================
N_det = 32187
N_states = 2
N_sop = 4849
* State 1
< S^2 > = 5.188760324572701E-012
E = -154.047688265445
Variance = 0.747521400534725
PT norm = 0.227152180587556
PT2 = -0.190251639167614
rPT2 = -0.180916679850735
E+PT2 = -154.237939904613 +/- 1.702913276983229E-004
E+rPT2 = -154.228604945296 +/- 1.619357486187613E-004
* State 2
< S^2 > = 1.379291098137250E-011
E = -153.989391045434
Variance = 0.730158897371281
PT norm = 0.225614414095751
PT2 = -0.186239260875058
rPT2 = -0.177218508484857
E+PT2 = -154.175630306309 +/- 5.485055153337955E-005
E+rPT2 = -154.166609553918 +/- 5.219379032457884E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.829722001163873E-002 1.58634877682230
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.230959830419547E-002 1.69553119401604
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.199539137750776E-002 1.68698118470649
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.930460121323
Vee = 149.436162351686
Vecp = 0.000000000000000E+000
T = 153.996789897147
State 2
---------
Vnn = 99.4498196070447
Ven = -556.631734098393
Vee = 149.287281159037
Vecp = 0.000000000000000E+000
T = 153.905242286877
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2459 -154.25281406
-0.3336 -154.24928216
-0.5253 -154.26318832
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2447 -154.18998997 0.06282409 1.70953129
-0.3368 -154.18556518 0.06371698 1.73382800
-0.5151 -154.19150046 0.07168786 1.95072679
=========== =================== =================== ===================
* Number of unique alpha determinants 12837
* Number of unique beta determinants 12837
.. >>>>> [ RES MEM : 4.443531 GB ] [ VIRT MEM : 10.054276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.144531 s ] [ CPU TIME: 10076.016710 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 77722
* Number of threads for diagonalization 72
* Memory(Gb) 0.1411222442984581
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0476913945 0.000002 0.173E-01 -153.9893924618 0.000001 0.177E-01
2 -154.1014381870 0.000004 0.720E-03 -154.0432086643 0.000002 0.815E-03
3 -154.1024641153 0.000001 0.148E-03 -154.0443206405 0.000000 0.137E-03
4 -154.1025741260 0.000000 0.720E-05 -154.0444320484 0.000000 0.830E-05
5 -154.1025846503 0.000000 0.654E-06 -154.0444435318 0.000000 0.808E-06
6 -154.1025856826 0.000000 0.441E-07 -154.0444449056 0.000000 0.857E-07
7 -154.1025857763 0.000000 0.498E-08 -154.0444451014 0.000000 0.142E-07
8 -154.1025857861 0.000000 0.852E-09 -154.0444451316 0.000000 0.295E-08
9 -154.1025857875 0.000000 0.177E-09 -154.0444451362 0.000000 0.708E-09
10 -154.1025857878 0.000000 0.312E-10 -154.0444451370 0.000000 0.132E-09
11 -154.1025857879 -0.000000 0.490E-11 -154.0444451372 0.000000 0.268E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.537907 GB ] [ VIRT MEM : 10.159321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.838787 s ] [ CPU TIME: 10484.971744 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.496368 GB ] [ VIRT MEM : 10.106579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.844107 s ] [ CPU TIME: 10485.354679 s ] <<<<< ..
* Energy of state 1 -154.1025857878795
* S^2 of state 1 -0.9605372217202940E-12
* Energy of state 2 -154.0444451371611
* S^2 of state 2 0.1045358545761563E-09
* Saved determinants 77722
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.031949 0.9690399
# Total weight 2.092122 0.9690399
.. >>>>> [ RES MEM : 4.467045 GB ] [ VIRT MEM : 10.072723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.284779 s ] [ CPU TIME: 10533.499471 s ] <<<<< ..
* Number of generators 75473
.. >>>>> [ RES MEM : 4.467045 GB ] [ VIRT MEM : 10.072723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.285228 s ] [ CPU TIME: 10533.532819 s ] <<<<< ..
* Number of selectors 75473
* Number of comb teeth 100
* pt2_n_tasks_max 8
* PT2 Energy denominator -154.1025857878795
* PT2 Energy denominator -154.0444451371611
.. >>>>> [ RES MEM : 4.482788 GB ] [ VIRT MEM : 10.087864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.336317 s ] [ CPU TIME: 10537.200726 s ] <<<<< ..
* Number of generators 56461
.. >>>>> [ RES MEM : 4.482788 GB ] [ VIRT MEM : 10.087864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.336744 s ] [ CPU TIME: 10537.231992 s ] <<<<< ..
* Number of selectors 56461
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 63100
* Number of fragmented tasks 5111
* Number of threads for PT2 72
* Memory (Gb) 0.8708479161188006
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2377336418 0.155E-02 0.5816167818 0.0334028567 15.1417
4 -154.2381652036 0.110E-02 0.5835666747 0.0335171014 18.1839
6 -154.2379008612 0.598E-03 0.5831666802 0.0334123596 19.8793
7 -154.2380946511 0.576E-03 0.5842378069 0.0334475768 23.0603
9 -154.2380926004 0.433E-03 0.5843880233 0.0334470809 28.0344
13 -154.2383448714 0.277E-03 0.5853717598 0.0335139014 29.5703
15 -154.2381899824 0.438E-03 0.5845933499 0.0334818568 33.7020
19 -154.2383412657 0.391E-03 0.5854276837 0.0335119243 36.3303
20 -154.2382702247 0.383E-03 0.5849533098 0.0335026447 39.3646
24 -154.2381052273 0.299E-03 0.5840525831 0.0334688514 41.2839
27 -154.2381999326 0.268E-03 0.5845032635 0.0334877653 44.0106
28 -154.2383163849 0.283E-03 0.5850949325 0.0335116830 46.8066
30 -154.2383407473 0.256E-03 0.5852908827 0.0335141249 48.6056
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.346931 GB ] [ VIRT MEM : 10.781227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.787167 s ] [ CPU TIME: 14058.748577 s ] <<<<< ..
* Number of generators 19134
.. >>>>> [ RES MEM : 5.346931 GB ] [ VIRT MEM : 10.781227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.787497 s ] [ CPU TIME: 14058.772806 s ] <<<<< ..
* Number of selectors 19134
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 19433
* Number of fragmented tasks 299
* Number of threads for PT2 72
* Memory (Gb) 0.8688490397483111
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1756813891 0.944E-03 0.5676519489 0.0323658575 25.8611
23 -154.1760267533 0.225E-03 0.5679872695 0.0325123579 27.0491
25 -154.1760458969 0.205E-03 0.5681542519 0.0325136220 28.1962
========== ================= =========== =============== =============== =================
n_d = 109915
Using pt2-matching weight in selection
# PT2 weight 1.031949 0.9690399
# Total weight 2.092122 0.9690399
.. >>>>> [ RES MEM : 5.356033 GB ] [ VIRT MEM : 10.783047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.041256 s ] [ CPU TIME: 16209.001431 s ] <<<<< ..
* Number of generators 75473
.. >>>>> [ RES MEM : 5.356033 GB ] [ VIRT MEM : 10.783047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.041742 s ] [ CPU TIME: 16209.035716 s ] <<<<< ..
* Number of selectors 75473
* Number of comb teeth 100
* pt2_n_tasks_max 8
Using pt2-matching weight in selection
# PT2 weight 1.116817 0.8954015
# Total weight 2.264179 0.8954015
* Correlation ratio 0.7914311622678502
Summary at N_det = 77722
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10258579 -154.04444514
# Excit. (au) 0.00000000 0.05814065
# Excit. (eV) 0.00000000 1.58208831
# PT2 -0.13571691 0.00025008 -0.13160923 0.00019737
# rPT2 -0.13131703 0.00024198 -0.12746460 0.00019116
#
# E+PT2 -154.23830270 0.00025008 -154.17605437 0.00019737
# E+rPT2 -154.23390281 0.00024198 -154.17190973 0.00019116
# Excit. (au) 0.00000000 0.00035367 0.06224833 0.00031859
# Excit. (eV) 0.00000000 0.00962394 1.69386403 0.00866924
# ============ ============================= =============================
N_det = 77722
N_states = 2
N_sop = 9859
* State 1
< S^2 > = -9.605372217202940E-013
E = -154.102585787880
Variance = 0.585094218467451
PT norm = 0.183046036228149
PT2 = -0.135716913959653
rPT2 = -0.131317025228825
E+PT2 = -154.238302701839 +/- 2.500845844448194E-004
E+rPT2 = -154.233902813108 +/- 2.419769410218362E-004
* State 2
< S^2 > = 1.045358545761563E-010
E = -154.044445137161
Variance = 0.568172889710620
PT norm = 0.180321898404370
PT2 = -0.131609233547750
rPT2 = -0.127464596383166
E+PT2 = -154.176054370709 +/- 1.973736250894191E-004
E+rPT2 = -154.171909733544 +/- 1.911579361153063E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.814065071845675E-002 1.58208830768368
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.224833113035941E-002 1.69386402864769
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.199307956413236E-002 1.68691827703577
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.864570915079
Vee = 149.312985560878
Vecp = 0.000000000000000E+000
T = 153.999179959277
State 2
---------
Vnn = 99.4498196070447
Ven = -556.561840757688
Vee = 149.161126427103
Vecp = 0.000000000000000E+000
T = 153.906449586379
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1809 -154.24792913
-0.2459 -154.25030219
-0.3336 -154.24919771
-0.5253 -154.25907527
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1772 -154.18548827 0.06244086 1.69910291
-0.2447 -154.18770792 0.06259427 1.70327749
-0.3368 -154.18596807 0.06322965 1.72056703
-0.5151 -154.18994210 0.06913317 1.88121000
=========== =================== =================== ===================
* Number of unique beta determinants 22663
* Number of unique alpha determinants 22663
.. >>>>> [ RES MEM : 5.359081 GB ] [ VIRT MEM : 10.782917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.457999 s ] [ CPU TIME: 16310.135307 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 147144
* Number of threads for diagonalization 72
* Memory(Gb) 0.2622174620628357
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0384234564 0.000000 0.144E-01 -153.8750179914 0.137723 0.185E+00
2 -154.1006551836 0.023513 0.191E-01 -154.0675146455 0.000001 0.148E-02
3 -154.1234316814 0.005664 0.146E-02 -154.0696392381 0.000001 0.214E-03
4 -154.1260688762 0.001691 0.225E-03 -154.0698991553 0.000001 0.290E-04
5 -154.1264444864 0.000268 0.391E-04 -154.0699417782 0.000000 0.261E-05
6 -154.1265072324 0.000032 0.688E-05 -154.0699459434 0.000000 0.263E-06
7 -154.1265178973 0.000003 0.788E-06 -154.0699464225 0.000000 0.283E-07
8 -154.1265194092 0.000000 0.976E-07 -154.0699464819 0.000000 0.280E-08
9 -154.1265196001 0.000000 0.125E-07 -154.0699464873 0.000000 0.450E-09
10 -154.1265196224 0.000000 0.181E-08 -154.0699464880 0.000000 0.976E-10
11 -154.1265196253 0.000000 0.290E-09 -154.0699464881 0.000000 0.164E-10
12 -154.1265196257 -0.000000 0.425E-10 -154.0699464882 0.000000 0.248E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.624691 GB ] [ VIRT MEM : 11.063473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.687863 s ] [ CPU TIME: 17252.952148 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.539345 GB ] [ VIRT MEM : 10.964344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.698926 s ] [ CPU TIME: 17253.747539 s ] <<<<< ..
* Energy of state 1 -154.1265196257432
* S^2 of state 1 -0.2763196438329860E-09
* Energy of state 2 -154.0699464881542
* S^2 of state 2 0.1658713178941611E-11
* Saved determinants 147144
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.116817 0.8954015
# Total weight 2.261559 0.8954015
.. >>>>> [ RES MEM : 5.476643 GB ] [ VIRT MEM : 10.898304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.077368 s ] [ CPU TIME: 17313.562914 s ] <<<<< ..
* Number of generators 144342
.. >>>>> [ RES MEM : 5.476643 GB ] [ VIRT MEM : 10.898304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.078043 s ] [ CPU TIME: 17313.611824 s ] <<<<< ..
* Number of selectors 144342
* Number of comb teeth 100
* pt2_n_tasks_max 15
* PT2 Energy denominator -154.1265196257432
* PT2 Energy denominator -154.0699464881542
.. >>>>> [ RES MEM : 5.498287 GB ] [ VIRT MEM : 10.921886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.193435 s ] [ CPU TIME: 17321.898556 s ] <<<<< ..
* Number of generators 108806
.. >>>>> [ RES MEM : 5.498287 GB ] [ VIRT MEM : 10.921886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.194000 s ] [ CPU TIME: 17321.939825 s ] <<<<< ..
* Number of selectors 108806
* Number of comb teeth 100
* pt2_n_tasks_max 11
* Number of tasks 124522
* Number of fragmented tasks 6246
* Number of threads for PT2 72
* Memory (Gb) 1.633074528053403
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2382604345 0.107E-02 0.5051739335 0.0262567468 21.1588
4 -154.2387803020 0.838E-03 0.5090150585 0.0263034334 25.2963
5 -154.2388839698 0.632E-03 0.5092735621 0.0263346422 27.7597
6 -154.2384184318 0.759E-03 0.5071996727 0.0262194710 31.6953
7 -154.2384592447 0.637E-03 0.5077805478 0.0262060880 34.8096
8 -154.2384591879 0.516E-03 0.5073324697 0.0262286481 37.9988
10 -154.2393719732 0.743E-03 0.5113487919 0.0264480607 39.0223
11 -154.2394643572 0.678E-03 0.5123065751 0.0264477152 40.2310
12 -154.2395441216 0.644E-03 0.5131903450 0.0264447886 41.7043
13 -154.2394450566 0.499E-03 0.5125075000 0.0264283350 44.8597
15 -154.2391491708 0.492E-03 0.5109157505 0.0263728053 47.4375
18 -154.2391387366 0.457E-03 0.5100192743 0.0264127224 50.4914
19 -154.2390209905 0.448E-03 0.5094724868 0.0263859214 52.2744
20 -154.2391097114 0.423E-03 0.5097133997 0.0264196379 55.4482
23 -154.2388127493 0.400E-03 0.5081080400 0.0263618799 56.5595
24 -154.2388640008 0.372E-03 0.5085532839 0.0263647699 59.3063
25 -154.2388343236 0.358E-03 0.5083146457 0.0263622418 61.0558
27 -154.2388619309 0.346E-03 0.5085320525 0.0263662532 63.8895
29 -154.2387299337 0.309E-03 0.5078002514 0.0263414513 66.3453
30 -154.2387434380 0.299E-03 0.5078886989 0.0263438535 74.8023
35 -154.2388582069 0.217E-03 0.5084497593 0.0263665466 76.2019
36 -154.2388540646 0.224E-03 0.5085522792 0.0263604946 79.8229
41 -154.2389397487 0.203E-03 0.5091462473 0.0263711722 82.6621
42 -154.2389899065 0.204E-03 0.5093558147 0.0263825659 84.0938
45 -154.2391358301 0.211E-03 0.5099620768 0.0264178204 86.4153
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.668308 GB ] [ VIRT MEM : 10.846474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.214569 s ] [ CPU TIME: 23516.700090 s ] <<<<< ..
* Number of generators 35775
.. >>>>> [ RES MEM : 5.668308 GB ] [ VIRT MEM : 10.846474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.214963 s ] [ CPU TIME: 23516.728493 s ] <<<<< ..
* Number of selectors 35775
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 40029
* Number of fragmented tasks 3630
* Number of threads for PT2 72
* Memory (Gb) 1.629195415414870
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1782756539 0.495E-03 0.4974288297 0.0250874584 20.3917
8 -154.1771633118 0.668E-03 0.4882934513 0.0250347934 22.6498
9 -154.1776331931 0.716E-03 0.4907672229 0.0251215753 23.7927
11 -154.1776749890 0.564E-03 0.4909554850 0.0251321467 25.5291
12 -154.1777028528 0.487E-03 0.4917905517 0.0251044896 27.1079
14 -154.1777545299 0.417E-03 0.4922011439 0.0251025012 28.7222
15 -154.1778333611 0.378E-03 0.4924545815 0.0251272925 30.0344
17 -154.1778800396 0.332E-03 0.4929347803 0.0251239951 31.4264
18 -154.1778226327 0.295E-03 0.4925460119 0.0251169147 32.6141
19 -154.1778362325 0.279E-03 0.4925724936 0.0251216427 33.8648
20 -154.1776504417 0.312E-03 0.4917957656 0.0250772168 35.3663
22 -154.1776081091 0.293E-03 0.4914856241 0.0250733508 36.6598
24 -154.1774838935 0.257E-03 0.4907905432 0.0250498110 38.1003
25 -154.1774911233 0.247E-03 0.4907879250 0.0250532029 39.2626
27 -154.1776264998 0.238E-03 0.4917137173 0.0250702602 41.3107
28 -154.1776266046 0.230E-03 0.4917005474 0.0250705358 42.8274
30 -154.1775625753 0.209E-03 0.4914569274 0.0250591794 44.7592
32 -154.1775956891 0.194E-03 0.4915204246 0.0250695427 47.4602
========== ================= =========== =============== =============== =================
n_d = 208093
Using pt2-matching weight in selection
# PT2 weight 1.116817 0.8954015
# Total weight 2.261559 0.8954015
.. >>>>> [ RES MEM : 5.728455 GB ] [ VIRT MEM : 10.893375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.561333 s ] [ CPU TIME: 27035.656115 s ] <<<<< ..
* Number of generators 144342
.. >>>>> [ RES MEM : 5.728455 GB ] [ VIRT MEM : 10.893375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.561971 s ] [ CPU TIME: 27035.701915 s ] <<<<< ..
* Number of selectors 144342
* Number of comb teeth 100
* pt2_n_tasks_max 15
Using pt2-matching weight in selection
# PT2 weight 1.208131 0.8277245
# Total weight 2.446470 0.8277245
* Correlation ratio 0.8263813148040110
Summary at N_det = 147144
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12651963 -154.06994649
# Excit. (au) 0.00000000 0.05657314
# Excit. (eV) 0.00000000 1.53943409
# PT2 -0.11261582 0.00020145 -0.10761299 0.00017472
# rPT2 -0.10971731 0.00019626 -0.10498195 0.00017045
#
# E+PT2 -154.23913545 0.00020145 -154.17755948 0.00017472
# E+rPT2 -154.23623693 0.00019626 -154.17492844 0.00017045
# Excit. (au) 0.00000000 0.00028489 0.06157597 0.00026666
# Excit. (eV) 0.00000000 0.00775221 1.67556812 0.00725622
# ============ ============================= =============================
N_det = 147144
N_states = 2
N_sop = 17161
* State 1
< S^2 > = -2.763196438329860E-010
E = -154.126519625743
Variance = 0.509958757107931
PT norm = 0.162536304370396
PT2 = -0.112615823818120
rPT2 = -0.109717306502906
E+PT2 = -154.239135449561 +/- 2.014466057379093E-004
E+rPT2 = -154.236236932246 +/- 1.962617528901827E-004
* State 2
< S^2 > = 1.658713178941611E-012
E = -154.069946488154
Variance = 0.491354467128760
PT norm = 0.158309231490179
PT2 = -0.107612992420854
rPT2 = -0.104981954336517
E+PT2 = -154.177559480575 +/- 1.747210318322637E-004
E+rPT2 = -154.174928442491 +/- 1.704492642831607E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.657313758902660E-002 1.53943408617829
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.157596898629264E-002 1.67556811565889
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.130848975541880E-002 1.66828963221427
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.856956058135
Vee = 149.268678375134
Vecp = 0.000000000000000E+000
T = 154.011938450213
State 2
---------
Vnn = 99.4498196070447
Ven = -556.518622277653
Vee = 149.090386912667
Vecp = 0.000000000000000E+000
T = 153.908469269788
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1313 -154.24809326
-0.1809 -154.24798219
-0.2459 -154.24962750
-0.3336 -154.24904433
-0.5253 -154.25683119
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1275 -154.18902420 0.05906905 1.60735141
-0.1772 -154.18668005 0.06130214 1.66811697
-0.2447 -154.18771228 0.06191522 1.68479952
-0.3368 -154.18644175 0.06260258 1.70350351
-0.5151 -154.18935560 0.06747559 1.83610494
=========== =================== =================== ===================
* Number of unique beta determinants 49905
* Number of unique alpha determinants 49905
.. >>>>> [ RES MEM : 5.826782 GB ] [ VIRT MEM : 10.992306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.092122 s ] [ CPU TIME: 27285.806685 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 355248
* Number of threads for diagonalization 72
* Memory(Gb) 0.6186827793717384
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1265198153 0.000000 0.551E-02 -154.0699468105 0.000000 0.485E-02
2 -154.1454342748 0.000002 0.312E-03 -154.0865110103 0.000001 0.396E-03
3 -154.1459821604 0.000001 0.739E-04 -154.0870616097 0.000000 0.915E-04
4 -154.1460609005 0.000001 0.760E-05 -154.0871760367 0.000000 0.160E-04
5 -154.1460742501 0.000000 0.613E-06 -154.0872044011 0.000000 0.329E-05
6 -154.1460756586 0.000000 0.818E-07 -154.0872092365 0.000000 0.243E-06
7 -154.1460758298 0.000000 0.115E-07 -154.0872097164 0.000000 0.234E-07
8 -154.1460758551 0.000000 0.180E-08 -154.0872097636 0.000000 0.349E-08
9 -154.1460758593 0.000000 0.335E-09 -154.0872097701 0.000000 0.502E-09
10 -154.1460758600 0.000000 0.544E-10 -154.0872097712 0.000000 0.778E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.252914 GB ] [ VIRT MEM : 11.481129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.401072 s ] [ CPU TIME: 29410.157546 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.919468 GB ] [ VIRT MEM : 11.083168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.472641 s ] [ CPU TIME: 29415.298391 s ] <<<<< ..
* Energy of state 1 -154.1460758600068
* S^2 of state 1 0.2417418255935488E-09
* Energy of state 2 -154.0872097711520
* S^2 of state 2 0.1418802657609380E-10
* Saved determinants 355248
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.208131 0.8277245
# Total weight 2.443364 0.8277245
.. >>>>> [ RES MEM : 5.874729 GB ] [ VIRT MEM : 11.038662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.099087 s ] [ CPU TIME: 29516.996160 s ] <<<<< ..
* Number of generators 349339
.. >>>>> [ RES MEM : 5.874729 GB ] [ VIRT MEM : 11.038662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.100161 s ] [ CPU TIME: 29517.073005 s ] <<<<< ..
* Number of selectors 349339
* Number of comb teeth 100
* pt2_n_tasks_max 35
* PT2 Energy denominator -154.1460758600068
* PT2 Energy denominator -154.0872097711520
.. >>>>> [ RES MEM : 5.992996 GB ] [ VIRT MEM : 11.154575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.455979 s ] [ CPU TIME: 29542.272952 s ] <<<<< ..
* Number of generators 266734
.. >>>>> [ RES MEM : 5.992996 GB ] [ VIRT MEM : 11.154575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.456882 s ] [ CPU TIME: 29542.337526 s ] <<<<< ..
* Number of selectors 266734
* Number of comb teeth 100
* pt2_n_tasks_max 27
* Number of tasks 305014
* Number of fragmented tasks 7282
* Number of threads for PT2 72
* Memory (Gb) 3.918064423575997
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2392725728 0.541E-03 0.4418221014 0.0208142773 45.7685
4 -154.2401927395 0.108E-02 0.4478285983 0.0209451598 47.7186
5 -154.2403421975 0.858E-03 0.4479379314 0.0210115044 59.3355
9 -154.2405993798 0.574E-03 0.4498444023 0.0210295891 62.6985
10 -154.2407618053 0.526E-03 0.4503961163 0.0210715717 71.1718
14 -154.2408146609 0.355E-03 0.4505068807 0.0210942904 72.3720
15 -154.2407696538 0.334E-03 0.4500953515 0.0210900930 76.2205
17 -154.2409153591 0.322E-03 0.4506492411 0.0211291359 88.1805
19 -154.2410767391 0.337E-03 0.4512402160 0.0211704354 92.1540
22 -154.2411419449 0.308E-03 0.4515603261 0.0211796170 94.2198
26 -154.2409673482 0.330E-03 0.4506224749 0.0211469771 103.9131
27 -154.2409821527 0.318E-03 0.4506767218 0.0211527743 109.5805
29 -154.2409563901 0.298E-03 0.4505090290 0.0211477901 112.0275
30 -154.2409304889 0.280E-03 0.4503359490 0.0211439226 118.6226
32 -154.2408094039 0.281E-03 0.4498660713 0.0211144578 121.9955
35 -154.2408966052 0.244E-03 0.4503269240 0.0211312450 126.9375
36 -154.2408699139 0.241E-03 0.4501884401 0.0211262655 131.5280
43 -154.2407722569 0.216E-03 0.4496742086 0.0211062243 133.1385
44 -154.2408184771 0.216E-03 0.4498832653 0.0211170354 145.3745
49 -154.2406636964 0.189E-03 0.4491559246 0.0210843614 153.4365
58 -154.2406237220 0.176E-03 0.4490631198 0.0210722223 158.7686
63 -154.2406283393 0.165E-03 0.4492569541 0.0210670928 167.8206
71 -154.2405230458 0.150E-03 0.4485531718 0.0210515706 168.8254
74 -154.2404864409 0.144E-03 0.4483375035 0.0210452453 173.3755
77 -154.2404789034 0.139E-03 0.4483239854 0.0210437562 180.9682
84 -154.2404979956 0.143E-03 0.4483224527 0.0210516943 182.3137
85 -154.2404963984 0.141E-03 0.4483231666 0.0210509887 186.2174
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 7.694187 GB ] [ VIRT MEM : 12.258804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 622.011680 s ] [ CPU TIME: 42918.633233 s ] <<<<< ..
* Number of generators 83203
.. >>>>> [ RES MEM : 7.694187 GB ] [ VIRT MEM : 12.258804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 622.012174 s ] [ CPU TIME: 42918.669615 s ] <<<<< ..
* Number of selectors 83203
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 93527
* Number of fragmented tasks 4205
* Number of threads for PT2 72
* Memory (Gb) 3.908300302214920
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1769878298 0.370E-03 0.4283787398 0.0199368473 20.7920
4 -154.1778537763 0.863E-03 0.4331714748 0.0201108744 24.0046
5 -154.1780692899 0.747E-03 0.4346189433 0.0201358090 25.2881
6 -154.1780358672 0.595E-03 0.4344437674 0.0201120780 27.9290
7 -154.1779280436 0.537E-03 0.4341020313 0.0200809346 30.6681
8 -154.1780838263 0.489E-03 0.4349245133 0.0201114212 32.8169
9 -154.1784032553 0.517E-03 0.4358248875 0.0202029420 35.5661
11 -154.1786672398 0.508E-03 0.4365517002 0.0202841708 36.9985
12 -154.1786675806 0.460E-03 0.4363451036 0.0202876211 38.1230
13 -154.1788032325 0.433E-03 0.4367207690 0.0203314394 39.7451
14 -154.1788933029 0.417E-03 0.4367568619 0.0203718670 43.6595
18 -154.1788295473 0.350E-03 0.4360988593 0.0203687746 46.2496
19 -154.1787870099 0.334E-03 0.4358151122 0.0203617518 48.2420
22 -154.1788461508 0.295E-03 0.4361551146 0.0203715745 49.8986
23 -154.1787600300 0.295E-03 0.4357816159 0.0203525815 51.6347
24 -154.1788314364 0.291E-03 0.4360288411 0.0203713542 53.9400
27 -154.1789458560 0.271E-03 0.4369268282 0.0203837600 55.2416
28 -154.1789464812 0.261E-03 0.4369456573 0.0203835250 57.2901
30 -154.1789407331 0.246E-03 0.4371036440 0.0203738527 61.5648
32 -154.1789424152 0.234E-03 0.4373375656 0.0203652199 64.0846
34 -154.1790743908 0.229E-03 0.4380509576 0.0203906906 66.4480
37 -154.1790165566 0.205E-03 0.4375500057 0.0203854049 68.0933
39 -154.1790056024 0.209E-03 0.4375560675 0.0203810880 69.9033
42 -154.1790573332 0.220E-03 0.4376410826 0.0203986099 73.9282
43 -154.1790434130 0.215E-03 0.4376242205 0.0203942252 75.4120
47 -154.1790190274 0.194E-03 0.4375102564 0.0203878556 77.3980
50 -154.1790481221 0.186E-03 0.4378813518 0.0203852801 79.9890
54 -154.1791075412 0.175E-03 0.4382359079 0.0203954406 81.7365
55 -154.1791183677 0.170E-03 0.4383261164 0.0203966860 83.3786
61 -154.1791304910 0.165E-03 0.4383297411 0.0204015263 86.2548
63 -154.1791011210 0.161E-03 0.4382304277 0.0203936823 87.6634
69 -154.1790052213 0.165E-03 0.4377208852 0.0203745523 90.6668
========== ================= =========== =============== =============== =================
n_d = 502396
Using pt2-matching weight in selection
# PT2 weight 1.208131 0.8277245
# Total weight 2.443364 0.8277245
.. >>>>> [ RES MEM : 8.079960 GB ] [ VIRT MEM : 12.460751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 713.584488 s ] [ CPU TIME: 49454.027468 s ] <<<<< ..
* Number of generators 349339
.. >>>>> [ RES MEM : 8.079960 GB ] [ VIRT MEM : 12.460751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 713.585587 s ] [ CPU TIME: 49454.107124 s ] <<<<< ..
* Number of selectors 349339
* Number of comb teeth 100
* pt2_n_tasks_max 35
Using pt2-matching weight in selection
# PT2 weight 1.224963 0.8163514
# Total weight 2.477404 0.8163514
* Correlation ratio 0.8542012397694287
Summary at N_det = 355248
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14607586 -154.08720977
# Excit. (au) 0.00000000 0.05886609
# Excit. (eV) 0.00000000 1.60182849
# PT2 -0.09442054 0.00014096 -0.09179170 0.00016255
# rPT2 -0.09247387 0.00013806 -0.08995902 0.00015931
#
# E+PT2 -154.24049640 0.00014096 -154.17900147 0.00016255
# E+rPT2 -154.23854973 0.00013806 -154.17716879 0.00015931
# Excit. (au) 0.00000000 0.00019935 0.06149493 0.00021516
# Excit. (eV) 0.00000000 0.00542469 1.67336294 0.00585480
# ============ ============================= =============================
N_det = 355248
N_states = 2
N_sop = 34393
* State 1
< S^2 > = 2.417418255935488E-010
E = -154.146075860007
Variance = 0.448323166616103
PT norm = 0.145089588550909
PT2 = -9.442053838332709E-002
rPT2 = -9.247387194933340E-002
E+PT2 = -154.240496398390 +/- 1.409643447199093E-004
E+rPT2 = -154.238549731956 +/- 1.380580855208554E-004
* State 2
< S^2 > = 1.418802657609380E-011
E = -154.087209771152
Variance = 0.437745842583829
PT norm = 0.142731616504123
PT2 = -9.179169693826074E-002
rPT2 = -8.995902343424998E-002
E+PT2 = -154.179001468090 +/- 1.625507528130558E-004
E+rPT2 = -154.177168794586 +/- 1.593053344617876E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.886608885478495E-002 1.60182849255003
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.149493029985130E-002 1.67336293981884
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.138093736984729E-002 1.67026103298620
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.835045074008
Vee = 149.217464111942
Vecp = 0.000000000000000E+000
T = 154.021685495014
State 2
---------
Vnn = 99.4498196070447
Ven = -556.491371782282
Vee = 149.034811395469
Vecp = 0.000000000000000E+000
T = 153.919531008617
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1097 -154.25095292
-0.1313 -154.24947609
-0.1809 -154.24860045
-0.2459 -154.24961128
-0.3336 -154.24915642
-0.5253 -154.25552000
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1050 -154.19058428 0.06036864 1.64271502
-0.1275 -154.18968813 0.05978796 1.62691391
-0.1772 -154.18758072 0.06101973 1.66043199
-0.2447 -154.18802317 0.06158811 1.67589847
-0.3368 -154.18691779 0.06223863 1.69359999
-0.5151 -154.18916647 0.06635354 1.80557241
=========== =================== =================== ===================
* Number of unique beta determinants 93586
* Number of unique alpha determinants 93586
.. >>>>> [ RES MEM : 8.032417 GB ] [ VIRT MEM : 12.460274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 722.594282 s ] [ CPU TIME: 50096.488601 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 767622
* Number of threads for diagonalization 72
* Memory(Gb) 1.294615011662245
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0771299436 0.000545 0.141E-01 -153.9154884774 0.108129 0.201E+00
2 -154.1265728370 0.015904 0.172E-01 -154.0932840548 0.000081 0.161E-02
3 -154.1534089483 0.003433 0.167E-02 -154.0962614601 0.000003 0.268E-03
4 -154.1568667307 0.001226 0.292E-03 -154.0968643970 0.000002 0.117E-03
5 -154.1573913428 0.000395 0.469E-04 -154.0970023239 0.000001 0.139E-04
6 -154.1574859234 0.000103 0.931E-05 -154.0970278607 0.000000 0.149E-05
7 -154.1575047490 0.000021 0.226E-05 -154.0970309657 0.000000 0.316E-06
8 -154.1575091268 0.000003 0.494E-06 -154.0970315418 0.000000 0.513E-07
9 -154.1575101319 0.000000 0.850E-07 -154.0970316510 0.000000 0.785E-08
10 -154.1575103259 0.000000 0.133E-07 -154.0970316666 0.000000 0.875E-09
11 -154.1575103566 0.000000 0.236E-08 -154.0970316684 0.000000 0.100E-09
12 -154.1575103611 0.000000 0.514E-09 -154.0970316686 0.000000 0.129E-10
13 -154.1575103620 0.000000 0.886E-10 -154.0970316686 0.000000 0.176E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 8.959087 GB ] [ VIRT MEM : 13.410175 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 830.643050 s ] [ CPU TIME: 57514.528538 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.086906 GB ] [ VIRT MEM : 12.502995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 830.746639 s ] [ CPU TIME: 57520.314585 s ] <<<<< ..
* Energy of state 1 -154.1575103619702
* S^2 of state 1 0.2531790923115949E-09
* Energy of state 2 -154.0970316686293
* S^2 of state 2 0.1333038690433475E-11
* Saved determinants 767622
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.224963 0.8163514
# Total weight 2.478714 0.8163514
.. >>>>> [ RES MEM : 8.006390 GB ] [ VIRT MEM : 12.422642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 842.780193 s ] [ CPU TIME: 57702.663166 s ] <<<<< ..
* Number of generators 753792
.. >>>>> [ RES MEM : 8.006390 GB ] [ VIRT MEM : 12.422642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 842.782249 s ] [ CPU TIME: 57702.811283 s ] <<<<< ..
* Number of selectors 753792
* Number of comb teeth 100
* pt2_n_tasks_max 76
* PT2 Energy denominator -154.1575103619702
* PT2 Energy denominator -154.0970316686293
.. >>>>> [ RES MEM : 7.628693 GB ] [ VIRT MEM : 12.048058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 843.483662 s ] [ CPU TIME: 57749.624484 s ] <<<<< ..
* Number of generators 577449
.. >>>>> [ RES MEM : 7.628693 GB ] [ VIRT MEM : 12.048058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 843.485272 s ] [ CPU TIME: 57749.740668 s ] <<<<< ..
* Number of selectors 577449
* Number of comb teeth 100
* pt2_n_tasks_max 58
* Number of tasks 646332
* Number of fragmented tasks 7902
* Number of threads for PT2 72
* Memory (Gb) 8.445809514187276
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2410243054 0.138E-02 0.4081798640 0.0180361109 75.8683
4 -154.2402629449 0.115E-02 0.4053175326 0.0178241438 79.3436
5 -154.2406115574 0.959E-03 0.4089648720 0.0178207438 93.1835
7 -154.2411063817 0.741E-03 0.4103513264 0.0179695437 98.5793
8 -154.2410730894 0.634E-03 0.4101563851 0.0179599918 103.6645
9 -154.2412346765 0.594E-03 0.4108007560 0.0180017027 118.2959
11 -154.2413691372 0.523E-03 0.4116822074 0.0180231235 121.7734
12 -154.2409547455 0.578E-03 0.4091918788 0.0179540047 139.0856
14 -154.2407733047 0.493E-03 0.4085963811 0.0179036620 142.1285
18 -154.2408210063 0.462E-03 0.4091474914 0.0179007453 144.3398
19 -154.2409124779 0.418E-03 0.4097224649 0.0179182212 145.4818
20 -154.2410814748 0.431E-03 0.4105609773 0.0179506141 156.2407
22 -154.2412983460 0.445E-03 0.4117010438 0.0179933552 159.8206
26 -154.2414165624 0.400E-03 0.4121847438 0.0180260968 173.0185
28 -154.2413217183 0.376E-03 0.4116720467 0.0180079166 177.4225
29 -154.2413037776 0.363E-03 0.4116615757 0.0180003787 189.6666
30 -154.2411206804 0.336E-03 0.4106370978 0.0179659875 191.8456
32 -154.2410551077 0.326E-03 0.4101169164 0.0179615739 202.7645
34 -154.2410301536 0.292E-03 0.4099218585 0.0179588714 210.4615
40 -154.2410892028 0.274E-03 0.4102027286 0.0179712289 213.0586
41 -154.2411977963 0.268E-03 0.4107130044 0.0179947753 220.8787
42 -154.2412043074 0.262E-03 0.4107443639 0.0179960561 225.4546
47 -154.2411958109 0.246E-03 0.4106873565 0.0179937707 234.9905
52 -154.2412479987 0.225E-03 0.4110433174 0.0180004294 240.0606
54 -154.2412737417 0.218E-03 0.4111140888 0.0180073789 242.3046
55 -154.2413029141 0.216E-03 0.4112938220 0.0180116138 245.0495
56 -154.2413021022 0.204E-03 0.4112547514 0.0180138782 247.1626
58 -154.2413113629 0.200E-03 0.4114027795 0.0180121600 258.1515
60 -154.2413660563 0.191E-03 0.4117841635 0.0180193635 264.0696
62 -154.2413961752 0.189E-03 0.4119994731 0.0180229430 284.2047
75 -154.2413565734 0.163E-03 0.4115648925 0.0180233715 293.1416
76 -154.2413424840 0.161E-03 0.4114646181 0.0180213462 295.3257
85 -154.2413255335 0.157E-03 0.4114759566 0.0180131836 308.3267
96 -154.2413912067 0.138E-03 0.4119476360 0.0180208357 310.1626
98 -154.2413852517 0.135E-03 0.4119157060 0.0180198656 325.6956
109 -154.2414545904 0.122E-03 0.4122439915 0.0180353567 330.7803
111 -154.2414505006 0.120E-03 0.4122449780 0.0180339227 339.0614
116 -154.2414882804 0.117E-03 0.4124408887 0.0180411882 345.8846
118 -154.2414706411 0.116E-03 0.4123514432 0.0180377016 349.1715
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 8.140503 GB ] [ VIRT MEM : 12.415157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1195.411035 s ] [ CPU TIME: 82847.396625 s ] <<<<< ..
* Number of generators 177894
.. >>>>> [ RES MEM : 8.140503 GB ] [ VIRT MEM : 12.415157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1195.411777 s ] [ CPU TIME: 82847.450015 s ] <<<<< ..
* Number of selectors 177894
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 196072
* Number of fragmented tasks 4552
* Number of threads for PT2 72
* Memory (Gb) 8.424521361961961
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1783908684 0.142E-02 0.3993274377 0.0175285717 34.6098
4 -154.1796539286 0.166E-02 0.4050801715 0.0177960980 38.2168
5 -154.1789914340 0.144E-02 0.4014733564 0.0176647592 41.1989
7 -154.1796996748 0.115E-02 0.4056205137 0.0177879870 49.5134
8 -154.1797590090 0.968E-03 0.4063912168 0.0177794541 51.2898
10 -154.1796315134 0.756E-03 0.4061616554 0.0177355133 54.5428
12 -154.1796733217 0.605E-03 0.4065146414 0.0177361838 61.1559
15 -154.1796730026 0.492E-03 0.4062532743 0.0177472276 64.8768
18 -154.1797407450 0.414E-03 0.4063325484 0.0177691321 71.2501
22 -154.1797044982 0.337E-03 0.4059436120 0.0177682546 75.3578
25 -154.1796110944 0.314E-03 0.4056264849 0.0177430905 78.2538
28 -154.1797977741 0.287E-03 0.4065525157 0.0177824408 84.1940
30 -154.1798913367 0.283E-03 0.4071217157 0.0177954510 85.8619
31 -154.1799514004 0.280E-03 0.4074008418 0.0178095442 90.3259
33 -154.1799947953 0.257E-03 0.4075883661 0.0178186309 93.2948
35 -154.1799085772 0.253E-03 0.4069957940 0.0178077700 98.5318
40 -154.1800120743 0.225E-03 0.4076137244 0.0178248155 103.7228
43 -154.1798575750 0.226E-03 0.4066850687 0.0177978978 105.8278
45 -154.1798141679 0.225E-03 0.4064375519 0.0177901337 107.2759
47 -154.1798288769 0.215E-03 0.4065018945 0.0177938357 109.9418
48 -154.1798759463 0.216E-03 0.4066488312 0.0178062481 111.7438
52 -154.1799156454 0.201E-03 0.4067040245 0.0178199568 115.2258
56 -154.1798546430 0.197E-03 0.4064429185 0.0178060362 116.7989
58 -154.1798897565 0.193E-03 0.4067947915 0.0178066179 118.1307
60 -154.1798489722 0.189E-03 0.4065095007 0.0178007374 120.9378
62 -154.1798084816 0.187E-03 0.4063047543 0.0177925192 126.3560
75 -154.1798712030 0.178E-03 0.4065772527 0.0178077497 129.6058
77 -154.1798577158 0.174E-03 0.4065607536 0.0178031258 133.9050
80 -154.1798367869 0.167E-03 0.4064846874 0.0177977892 134.9659
82 -154.1798162723 0.164E-03 0.4063829982 0.0177933986 137.1259
86 -154.1798222440 0.156E-03 0.4063913478 0.0177959173 140.8897
93 -154.1798314431 0.147E-03 0.4064939626 0.0177966653 143.4463
98 -154.1797804573 0.143E-03 0.4063232252 0.0177828013 145.6041
100 -154.1797617509 0.141E-03 0.4062055107 0.0177797718 149.1841
106 -154.1797352200 0.138E-03 0.4059548309 0.0177782667 156.1761
========== ================= =========== =============== =============== =================
n_d = 1085581
Using pt2-matching weight in selection
# PT2 weight 1.224963 0.8163514
# Total weight 2.478714 0.8163514
.. >>>>> [ RES MEM : 8.220772 GB ] [ VIRT MEM : 11.947010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1353.652540 s ] [ CPU TIME: 94146.950014 s ] <<<<< ..
* Number of generators 753792
.. >>>>> [ RES MEM : 8.220772 GB ] [ VIRT MEM : 11.947010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1353.656383 s ] [ CPU TIME: 94147.222705 s ] <<<<< ..
* Number of selectors 753792
* Number of comb teeth 100
* pt2_n_tasks_max 76
Using pt2-matching weight in selection
# PT2 weight 1.190949 0.8396665
# Total weight 2.409887 0.8396665
* Correlation ratio 0.8702225987137453
Summary at N_det = 767622
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15751036 -154.09703167
# Excit. (au) 0.00000000 0.06047869
# Excit. (eV) 0.00000000 1.64570971
# PT2 -0.08399076 0.00011486 -0.08266034 0.00013010
# rPT2 -0.08250204 0.00011283 -0.08121736 0.00012783
#
# E+PT2 -154.24150112 0.00011486 -154.17969201 0.00013010
# E+rPT2 -154.24001240 0.00011283 -154.17824903 0.00012783
# Excit. (au) 0.00000000 0.00016244 0.06180910 0.00017355
# Excit. (eV) 0.00000000 0.00442030 1.68191204 0.00472258
# ============ ============================= =============================
N_det = 767622
N_states = 2
N_sop = 58447
* State 1
< S^2 > = 2.531790923115949E-010
E = -154.157510361970
Variance = 0.412478419944335
PT norm = 0.134330369895926
PT2 = -8.399075532939458E-002
rPT2 = -8.250203512350568E-002
E+PT2 = -154.241501117300 +/- 1.148646096810933E-004
E+rPT2 = -154.240012397094 +/- 1.128286562633254E-004
* State 2
< S^2 > = 1.333038690433475E-012
E = -154.097031668629
Variance = 0.405809531112884
PT norm = 0.133292626460088
PT2 = -8.266034469056187E-002
rPT2 = -8.121736197112313E-002
E+PT2 = -154.179692013320 +/- 1.301009196160714E-004
E+rPT2 = -154.178249030600 +/- 1.278297776375102E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.047869334088318E-002 1.64570971284681
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.180910397971591E-002 1.68191204443590
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.176336649326686E-002 1.68066746355076
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.849977265445
Vee = 149.201189247924
Vecp = 0.000000000000000E+000
T = 154.041458048506
State 2
---------
Vnn = 99.4498196070447
Ven = -556.480673034672
Vee = 149.003770037717
Vecp = 0.000000000000000E+000
T = 153.930051721281
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0925 -154.25211376
-0.1097 -154.25138302
-0.1313 -154.25016466
-0.1809 -154.24912608
-0.2459 -154.24976316
-0.3336 -154.24934085
-0.5253 -154.25473102
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0900 -154.18828533 0.06382843 1.73686086
-0.1050 -154.18973867 0.06164434 1.67742872
-0.1275 -154.18952270 0.06064197 1.65015263
-0.1772 -154.18791340 0.06121269 1.66568267
-0.2447 -154.18815893 0.06160424 1.67633732
-0.3368 -154.18718818 0.06215267 1.69126091
-0.5151 -154.18904247 0.06568854 1.78747700
=========== =================== =================== ===================
* Number of unique beta determinants 195801
* Number of unique alpha determinants 195801
.. >>>>> [ RES MEM : 8.318634 GB ] [ VIRT MEM : 12.388504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1382.955685 s ] [ CPU TIME: 96191.195401 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1853273
* Number of threads for diagonalization 72
* Memory(Gb) 3.036367975175381
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1575103624 0.000000 0.261E-02 -154.0970316847 0.000000 0.214E-02
2 -154.1666833970 0.000001 0.337E-03 -154.1048396079 0.000000 0.223E-03
3 -154.1670158651 0.000001 0.487E-04 -154.1050499011 0.000000 0.370E-04
4 -154.1670951725 0.000001 0.595E-05 -154.1051039287 0.000000 0.443E-05
5 -154.1671092358 0.000001 0.890E-06 -154.1051163115 0.000000 0.822E-06
6 -154.1671112680 0.000000 0.155E-06 -154.1051184328 0.000000 0.158E-06
7 -154.1671116323 0.000000 0.285E-07 -154.1051187826 0.000000 0.266E-07
8 -154.1671117032 0.000000 0.552E-08 -154.1051188409 0.000000 0.444E-08
9 -154.1671117176 0.000000 0.119E-08 -154.1051188503 0.000000 0.706E-09
10 -154.1671117207 0.000000 0.235E-09 -154.1051188520 0.000000 0.151E-09
11 -154.1671117213 0.000000 0.378E-10 -154.1051188523 0.000000 0.235E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 10.607471 GB ] [ VIRT MEM : 14.929569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1685.071814 s ] [ CPU TIME: 116902.882869 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.784935 GB ] [ VIRT MEM : 12.857780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1685.275444 s ] [ CPU TIME: 116910.142837 s ] <<<<< ..
* Energy of state 1 -154.1671117213206
* S^2 of state 1 0.1184537617996294E-09
* Energy of state 2 -154.1051188523164
* S^2 of state 2 0.6839269103345297E-12
* Saved determinants 1853273
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.190949 0.8396665
# Total weight 2.413596 0.8396665
.. >>>>> [ RES MEM : 8.345757 GB ] [ VIRT MEM : 12.417023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1713.491535 s ] [ CPU TIME: 117271.710728 s ] <<<<< ..
* Number of generators 1814005
.. >>>>> [ RES MEM : 8.345757 GB ] [ VIRT MEM : 12.417023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1713.495805 s ] [ CPU TIME: 117272.017962 s ] <<<<< ..
* Number of selectors 1814005
* Number of comb teeth 100
* pt2_n_tasks_max 182
* PT2 Energy denominator -154.1671117213206
* PT2 Energy denominator -154.1051188523164
.. >>>>> [ RES MEM : 8.967926 GB ] [ VIRT MEM : 13.028496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1714.983278 s ] [ CPU TIME: 117349.190007 s ] <<<<< ..
* Number of generators 1377514
.. >>>>> [ RES MEM : 8.967926 GB ] [ VIRT MEM : 13.028496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1714.986574 s ] [ CPU TIME: 117349.427331 s ] <<<<< ..
* Number of selectors 1377514
* Number of comb teeth 100
* pt2_n_tasks_max 138
* Number of tasks 1517031
* Number of fragmented tasks 8478
* Number of threads for PT2 72
* Memory (Gb) 20.36498841188848
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2427076719 0.879E-03 0.3844567316 0.0155970521 194.1917
5 -154.2431576905 0.105E-02 0.3851300110 0.0157513248 252.9456
9 -154.2425332973 0.774E-03 0.3821831168 0.0156138193 270.0968
12 -154.2421095001 0.631E-03 0.3802353521 0.0155174202 279.3003
14 -154.2426102315 0.679E-03 0.3822808363 0.0156372244 313.5485
15 -154.2426715528 0.634E-03 0.3825130307 0.0156546991 323.1427
18 -154.2426863000 0.616E-03 0.3826934671 0.0156475091 325.4731
19 -154.2425954478 0.590E-03 0.3824468387 0.0156203750 362.9138
24 -154.2424512120 0.482E-03 0.3824141627 0.0155685390 366.1419
27 -154.2423043758 0.447E-03 0.3814941910 0.0155496497 384.2209
28 -154.2423306583 0.440E-03 0.3815049271 0.0155595639 397.2158
30 -154.2424147923 0.414E-03 0.3819108565 0.0155774949 418.2557
33 -154.2427396876 0.414E-03 0.3833735081 0.0156490641 420.7807
34 -154.2427044665 0.393E-03 0.3832031675 0.0156411902 452.1847
40 -154.2426018592 0.324E-03 0.3826253400 0.0156182856 477.2682
41 -154.2425785154 0.317E-03 0.3824840546 0.0156150965 498.1627
43 -154.2425356611 0.320E-03 0.3823832875 0.0156001956 506.9987
47 -154.2425600773 0.277E-03 0.3823000529 0.0156144148 525.9697
52 -154.2427835478 0.285E-03 0.3833975336 0.0156622022 531.9047
60 -154.2426762137 0.243E-03 0.3828841784 0.0156415705 546.0847
62 -154.2426569037 0.235E-03 0.3828295299 0.0156359492 548.9515
71 -154.2426524112 0.223E-03 0.3827642372 0.0156369503 577.9738
81 -154.2425071049 0.201E-03 0.3820647643 0.0156086950 592.5569
85 -154.2424713957 0.195E-03 0.3819572976 0.0155981379 595.9857
86 -154.2424731169 0.193E-03 0.3819712215 0.0155981800 609.1168
93 -154.2425511528 0.182E-03 0.3824224234 0.0156125790 625.5876
95 -154.2425520725 0.180E-03 0.3824231052 0.0156130774 628.6766
96 -154.2425595215 0.179E-03 0.3824557639 0.0156145705 632.9019
104 -154.2425466555 0.169E-03 0.3824703305 0.0156102154 635.4737
109 -154.2425113856 0.161E-03 0.3822915320 0.0156031455 656.6508
113 -154.2424771263 0.158E-03 0.3820918752 0.0155969880 681.1548
120 -154.2425584584 0.162E-03 0.3825584352 0.0156106219 687.7777
127 -154.2425722226 0.153E-03 0.3826637843 0.0156119979 692.2577
128 -154.2425592523 0.152E-03 0.3825822525 0.0156099503 693.6573
129 -154.2425469073 0.151E-03 0.3825184824 0.0156073930 716.5207
131 -154.2425830268 0.151E-03 0.3827010889 0.0156145023 724.1593
134 -154.2425830038 0.151E-03 0.3827397176 0.0156125281 725.2060
135 -154.2425880517 0.150E-03 0.3827512219 0.0156140669 730.1027
137 -154.2425832924 0.149E-03 0.3827225502 0.0156132342 741.3487
145 -154.2425570485 0.138E-03 0.3825965708 0.0156075484 748.0407
148 -154.2425491095 0.135E-03 0.3825657488 0.0156056808 763.6720
154 -154.2424973250 0.136E-03 0.3823101096 0.0155949122 774.0541
161 -154.2424807130 0.131E-03 0.3821605670 0.0155939117 781.6978
163 -154.2424648976 0.128E-03 0.3820701785 0.0155913163 820.9926
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 8.496376 GB ] [ VIRT MEM : 12.213783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2543.037892 s ] [ CPU TIME: 176206.077603 s ] <<<<< ..
* Number of generators 440167
.. >>>>> [ RES MEM : 8.496376 GB ] [ VIRT MEM : 12.213783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2543.039180 s ] [ CPU TIME: 176206.169434 s ] <<<<< ..
* Number of selectors 440167
* Number of comb teeth 100
* pt2_n_tasks_max 45
* Number of tasks 477075
* Number of fragmented tasks 4831
* Number of threads for PT2 72
* Memory (Gb) 20.31507911566645
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1811021671 0.964E-03 0.3830688841 0.0158683902 77.6661
4 -154.1808020145 0.716E-03 0.3807109387 0.0158315688 80.6381
5 -154.1806246350 0.587E-03 0.3796571432 0.0157973557 90.3231
7 -154.1808101022 0.542E-03 0.3803325088 0.0158492303 93.5901
8 -154.1806948971 0.501E-03 0.3795124754 0.0158347808 103.5231
9 -154.1802794229 0.598E-03 0.3780949716 0.0157243469 110.3505
13 -154.1804538581 0.462E-03 0.3793481627 0.0157399067 112.3066
14 -154.1802945200 0.469E-03 0.3784774572 0.0157120186 113.6943
15 -154.1802440642 0.439E-03 0.3783894904 0.0156950018 118.5093
17 -154.1802554589 0.524E-03 0.3784273262 0.0157010177 130.6630
20 -154.1804725960 0.476E-03 0.3794887823 0.0157455005 140.0604
24 -154.1806296460 0.425E-03 0.3805848966 0.0157661023 145.5343
26 -154.1806054149 0.412E-03 0.3804306811 0.0157622238 146.6071
27 -154.1805151717 0.407E-03 0.3796926767 0.0157556121 151.6932
28 -154.1805731451 0.406E-03 0.3799410785 0.0157692327 153.8211
29 -154.1806414589 0.391E-03 0.3803443384 0.0157809494 159.3010
30 -154.1806447423 0.378E-03 0.3802206478 0.0157873538 160.9841
32 -154.1808996460 0.417E-03 0.3816471529 0.0158349661 167.3132
33 -154.1808716927 0.395E-03 0.3815258455 0.0158291997 170.8311
35 -154.1808588369 0.374E-03 0.3814033203 0.0158291305 173.0790
36 -154.1808090403 0.367E-03 0.3811632944 0.0158186662 178.6880
39 -154.1806782484 0.353E-03 0.3805246904 0.0157901115 183.0960
40 -154.1806293181 0.346E-03 0.3802664043 0.0157804536 188.6938
43 -154.1805831321 0.321E-03 0.3800931320 0.0157677786 190.2771
47 -154.1806312554 0.310E-03 0.3803271286 0.0157776022 192.2081
48 -154.1806885171 0.309E-03 0.3806527581 0.0157882867 200.0221
49 -154.1806393676 0.296E-03 0.3803878782 0.0157782687 201.6421
50 -154.1806261233 0.291E-03 0.3803599900 0.0157742739 205.4201
53 -154.1806334713 0.277E-03 0.3802809102 0.0157795777 212.1940
58 -154.1806755058 0.256E-03 0.3805218000 0.0157883866 216.3735
60 -154.1807213899 0.259E-03 0.3807212187 0.0157987638 223.3714
64 -154.1806285363 0.242E-03 0.3803414471 0.0157771286 227.0028
69 -154.1806054448 0.222E-03 0.3802660659 0.0157711068 241.3966
82 -154.1806004201 0.215E-03 0.3802803728 0.0157683198 252.5981
91 -154.1805771309 0.193E-03 0.3801560739 0.0157636894 254.9347
97 -154.1805227829 0.190E-03 0.3799279061 0.0157508362 255.9944
98 -154.1805403799 0.189E-03 0.3800005897 0.0157547926 257.9381
103 -154.1805360793 0.186E-03 0.3799556955 0.0157544740 261.8735
105 -154.1805209389 0.183E-03 0.3798679826 0.0157516784 264.9641
110 -154.1805160696 0.173E-03 0.3798421617 0.0157508108 267.5261
111 -154.1805283407 0.172E-03 0.3799076625 0.0157535683 269.7942
114 -154.1805357563 0.169E-03 0.3799258134 0.0157557898 279.6070
120 -154.1806302139 0.176E-03 0.3803740750 0.0157761905 281.3672
124 -154.1805933010 0.170E-03 0.3801727132 0.0157692450 291.3468
126 -154.1806067238 0.168E-03 0.3802173115 0.0157728257 301.8326
138 -154.1806019465 0.159E-03 0.3801385782 0.0157730309 304.5114
144 -154.1806175993 0.153E-03 0.3802857713 0.0157741390 308.3711
148 -154.1806106065 0.152E-03 0.3802207143 0.0157737653 312.3682
157 -154.1805845973 0.146E-03 0.3800757272 0.0157689101 314.5260
158 -154.1805840983 0.145E-03 0.3800859809 0.0157683605 315.9710
160 -154.1805654838 0.144E-03 0.3799962325 0.0157644750 318.0613
165 -154.1805783407 0.133E-03 0.3800529603 0.0157672051 319.2656
168 -154.1805596498 0.132E-03 0.3799408960 0.0157636675 322.7021
170 -154.1805846300 0.132E-03 0.3800400095 0.0157698143 329.3512
177 -154.1805482692 0.130E-03 0.3798190888 0.0157636841 337.9134
193 -154.1805647299 0.125E-03 0.3798363513 0.0157699299 347.5112
194 -154.1805708273 0.125E-03 0.3798534753 0.0157715910 355.0040
207 -154.1805401163 0.118E-03 0.3796820870 0.0157663789 356.3323
208 -154.1805403429 0.117E-03 0.3796753465 0.0157668235 358.2504
========== ================= =========== =============== =============== =================
n_d = 2620923
Using pt2-matching weight in selection
# PT2 weight 1.190949 0.8396665
# Total weight 2.413596 0.8396665
.. >>>>> [ RES MEM : 9.974617 GB ] [ VIRT MEM : 13.433456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2906.204752 s ] [ CPU TIME: 202085.238990 s ] <<<<< ..
* Number of generators 1814005
.. >>>>> [ RES MEM : 9.974617 GB ] [ VIRT MEM : 13.433456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2906.209106 s ] [ CPU TIME: 202085.549295 s ] <<<<< ..
* Number of selectors 1814005
* Number of comb teeth 100
* pt2_n_tasks_max 182
Using pt2-matching weight in selection
# PT2 weight 1.089542 0.9178169
# Total weight 2.208083 0.9178169
* Correlation ratio 0.8835111449356473
Summary at N_det = 1853273
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16711172 -154.10511885
# Excit. (au) 0.00000000 0.06199287
# Excit. (eV) 0.00000000 1.68691255
# PT2 -0.07536348 0.00012477 -0.07540519 0.00011291
# rPT2 -0.07420634 0.00012285 -0.07423492 0.00011116
#
# E+PT2 -154.24247520 0.00012477 -154.18052404 0.00011291
# E+rPT2 -154.24131806 0.00012285 -154.17935377 0.00011116
# Excit. (au) 0.00000000 0.00017645 0.06195116 0.00016828
# Excit. (eV) 0.00000000 0.00480140 1.68577769 0.00457902
# ============ ============================= =============================
N_det = 1853273
N_states = 2
N_sop = 104714
* State 1
< S^2 > = 1.184537617996294E-010
E = -154.167111721321
Variance = 0.382123429270555
PT norm = 0.124874068558998
PT2 = -7.536348064694470E-002
rPT2 = -7.420634161034748E-002
E+PT2 = -154.242475201968 +/- 1.247677310113221E-004
E+rPT2 = -154.241318062931 +/- 1.228520337688180E-004
* State 2
< S^2 > = 6.839269103345297E-013
E = -154.105118852316
Variance = 0.379579337607197
PT norm = 0.125556306469327
PT2 = -7.540518601219748E-002
rPT2 = -7.423491810157153E-002
E+PT2 = -154.180524038329 +/- 1.129148879489659E-004
E+rPT2 = -154.179353770418 +/- 1.111624796997876E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.199286900417178E-002 1.68691254740517
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.195116363891900E-002 1.68577768616920
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.196429251292557E-002 1.68613494116725
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.858603846770
Vee = 149.182013630771
Vecp = 0.000000000000000E+000
T = 154.059658887634
State 2
---------
Vnn = 99.4498196070447
Ven = -556.478548704839
Vee = 148.981118201676
Vecp = 0.000000000000000E+000
T = 153.942492043802
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0825 -154.25299746
-0.0925 -154.25253395
-0.1097 -154.25181227
-0.1313 -154.25072128
-0.1809 -154.24961012
-0.2459 -154.24998534
-0.3336 -154.24956268
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0812 -154.19109898 0.06189848 1.68434403
-0.0900 -154.18957245 0.06296151 1.71327053
-0.1050 -154.18989629 0.06191598 1.68482036
-0.1275 -154.18965646 0.06106482 1.66165901
-0.1772 -154.18823998 0.06137014 1.66996729
-0.2447 -154.18833752 0.06164782 1.67752321
-0.3368 -154.18744340 0.06211928 1.69035229
=========== =================== =================== ===================
* Number of unique beta determinants 414561
* Number of unique alpha determinants 414561
.. >>>>> [ RES MEM : 10.038181 GB ] [ VIRT MEM : 14.171078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3015.910138 s ] [ CPU TIME: 209698.471440 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 4474210
* Number of threads for diagonalization 72
* Memory(Gb) 7.158514387905598
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1671117241 0.000000 0.184E-02 -154.1051188529 0.000000 0.195E-02
2 -154.1741689134 0.000001 0.216E-03 -154.1124286860 0.000001 0.261E-03
3 -154.1743809269 0.000001 0.329E-04 -154.1126535673 0.000000 0.372E-04
4 -154.1744335512 0.000001 0.366E-05 -154.1127095957 0.000000 0.537E-05
5 -154.1744437215 0.000001 0.502E-06 -154.1127232940 0.000000 0.136E-05
6 -154.1744449639 0.000000 0.830E-07 -154.1127261093 0.000000 0.364E-06
7 -154.1744451700 0.000000 0.167E-07 -154.1127268310 0.000000 0.741E-07
8 -154.1744452092 0.000000 0.368E-08 -154.1127270128 0.000000 0.122E-07
9 -154.1744452180 0.000000 0.103E-08 -154.1127270434 0.000000 0.185E-08
10 -154.1744452206 0.000000 0.247E-09 -154.1127270478 0.000000 0.296E-09
11 -154.1744452212 0.000000 0.674E-10 -154.1127270485 0.000000 0.562E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 13.691509 GB ] [ VIRT MEM : 18.421181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4204.423659 s ] [ CPU TIME: 290576.335574 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.157848 GB ] [ VIRT MEM : 13.285912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4204.949736 s ] [ CPU TIME: 290582.795696 s ] <<<<< ..
* Energy of state 1 -154.1744452211818
* S^2 of state 1 0.4199510154428874E-09
* Energy of state 2 -154.1127270485025
* S^2 of state 2 0.1961968723689477E-11
* Saved determinants 4474210
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.089542 0.9178169
# Total weight 2.206571 0.9178169
.. >>>>> [ RES MEM : 8.799057 GB ] [ VIRT MEM : 12.560711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4273.581403 s ] [ CPU TIME: 291384.922230 s ] <<<<< ..
* Number of generators 4364026
.. >>>>> [ RES MEM : 8.799057 GB ] [ VIRT MEM : 12.560711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4273.591201 s ] [ CPU TIME: 291385.626548 s ] <<<<< ..
* Number of selectors 4364026
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1744452211818
* PT2 Energy denominator -154.1127270485025
.. >>>>> [ RES MEM : 10.296181 GB ] [ VIRT MEM : 14.063805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4277.473957 s ] [ CPU TIME: 291556.140010 s ] <<<<< ..
* Number of generators 3233583
.. >>>>> [ RES MEM : 10.296181 GB ] [ VIRT MEM : 14.063805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4277.480931 s ] [ CPU TIME: 291556.146911 s ] <<<<< ..
* Number of selectors 3233583
* Number of comb teeth 100
* pt2_n_tasks_max 324
* Number of tasks 3519846
* Number of fragmented tasks 8955
* Number of threads for PT2 72
* Memory (Gb) 28.46140819195658
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2415917668 0.252E-02 0.3482495931 0.0135609297 399.3726
5 -154.2436198184 0.182E-02 0.3586395724 0.0139583003 463.3558
6 -154.2438587253 0.150E-02 0.3605143256 0.0139833053 541.6062
7 -154.2433541000 0.130E-02 0.3582755112 0.0138686007 551.4197
8 -154.2432060389 0.112E-02 0.3568515913 0.0138670988 592.7994
9 -154.2431919719 0.975E-03 0.3570410433 0.0138557977 602.1102
11 -154.2430796465 0.799E-03 0.3568814837 0.0138168356 671.6408
14 -154.2430439613 0.730E-03 0.3563039087 0.0138285786 691.7059
15 -154.2433871407 0.764E-03 0.3581581482 0.0138924729 725.2377
17 -154.2431067376 0.732E-03 0.3564993441 0.0138467032 747.7715
18 -154.2431325751 0.694E-03 0.3566361340 0.0138483318 761.4534
19 -154.2432207629 0.662E-03 0.3570846652 0.0138659407 848.1910
22 -154.2434476358 0.621E-03 0.3581760811 0.0139133708 862.1397
24 -154.2434658118 0.569E-03 0.3584973383 0.0139093693 872.6157
27 -154.2434504957 0.498E-03 0.3585599375 0.0139016580 925.8278
29 -154.2433287066 0.458E-03 0.3577711421 0.0138839317 980.7858
30 -154.2434257330 0.453E-03 0.3583387432 0.0139009233 1033.8238
34 -154.2433721597 0.411E-03 0.3577457347 0.0139031381 1067.3319
36 -154.2433600151 0.410E-03 0.3576801369 0.0139001453 1104.2364
41 -154.2432718931 0.385E-03 0.3571221280 0.0138863978 1151.9878
43 -154.2432830834 0.364E-03 0.3573426393 0.0138830868 1154.7802
44 -154.2431544663 0.375E-03 0.3565105202 0.0138639518 1162.7542
45 -154.2431328831 0.367E-03 0.3563497057 0.0138608984 1167.7776
47 -154.2432675037 0.351E-03 0.3569939715 0.0138893832 1179.0398
48 -154.2432336057 0.345E-03 0.3568390503 0.0138825832 1196.5708
49 -154.2432354389 0.338E-03 0.3568157944 0.0138840047 1207.0793
51 -154.2432092981 0.319E-03 0.3567053563 0.0138785699 1220.4993
52 -154.2431925902 0.313E-03 0.3565939883 0.0138759415 1248.6004
56 -154.2432567714 0.295E-03 0.3569742879 0.0138852074 1308.9734
58 -154.2432940802 0.289E-03 0.3572845914 0.0138882146 1351.4149
62 -154.2433682346 0.272E-03 0.3576099024 0.0139068003 1366.0873
81 -154.2432700967 0.238E-03 0.3570742309 0.0138868636 1385.3421
82 -154.2432814314 0.233E-03 0.3571328653 0.0138887617 1395.6970
84 -154.2433046355 0.230E-03 0.3572820081 0.0138922704 1407.1158
88 -154.2432222184 0.226E-03 0.3568243531 0.0138771252 1426.3188
92 -154.2432162986 0.223E-03 0.3568223952 0.0138746736 1446.2569
94 -154.2431921907 0.219E-03 0.3566928519 0.0138702592 1455.5855
95 -154.2431695751 0.218E-03 0.3565314034 0.0138672089 1459.3228
96 -154.2431839232 0.217E-03 0.3566551840 0.0138685013 1463.3878
98 -154.2432220871 0.213E-03 0.3568855870 0.0138746236 1474.8678
101 -154.2432075528 0.208E-03 0.3568080310 0.0138721352 1495.3360
104 -154.2431746833 0.204E-03 0.3565988603 0.0138669764 1497.6438
105 -154.2431554246 0.203E-03 0.3564575517 0.0138644905 1510.1902
107 -154.2431585873 0.198E-03 0.3565161597 0.0138637673 1521.0926
110 -154.2431469127 0.197E-03 0.3564133819 0.0138629558 1546.4973
111 -154.2431864430 0.199E-03 0.3565863246 0.0138718185 1553.5497
113 -154.2431579189 0.197E-03 0.3564309719 0.0138662100 1562.4806
115 -154.2431260528 0.194E-03 0.3562847533 0.0138593046 1565.9198
118 -154.2431173178 0.190E-03 0.3562646510 0.0138567221 1576.1158
120 -154.2431333499 0.187E-03 0.3563346328 0.0138602878 1592.3039
123 -154.2431484125 0.185E-03 0.3564915521 0.0138603288 1602.7447
125 -154.2431536272 0.183E-03 0.3565407326 0.0138605098 1616.6667
127 -154.2431583483 0.182E-03 0.3565996288 0.0138604090 1639.5148
129 -154.2431518971 0.179E-03 0.3565633443 0.0138591364 1646.0641
134 -154.2431270177 0.174E-03 0.3565172555 0.0138514518 1665.5117
142 -154.2431389142 0.164E-03 0.3565702071 0.0138534967 1670.7391
143 -154.2431330155 0.163E-03 0.3565294620 0.0138527055 1697.2712
144 -154.2431423654 0.162E-03 0.3565933447 0.0138539975 1707.0336
146 -154.2431258753 0.160E-03 0.3565210662 0.0138502043 1715.5569
147 -154.2430995872 0.161E-03 0.3563897185 0.0138448107 1730.9348
152 -154.2430762413 0.154E-03 0.3561452642 0.0138445839 1733.5267
156 -154.2430661139 0.151E-03 0.3561031752 0.0138422624 1756.0590
157 -154.2430118169 0.147E-03 0.3558269504 0.0138313143 1772.3390
160 -154.2430117818 0.145E-03 0.3558613649 0.0138302269 1778.7449
163 -154.2429859250 0.145E-03 0.3557274949 0.0138252025 1780.9744
165 -154.2430339728 0.142E-03 0.3560018814 0.0138338575 1807.8687
169 -154.2430003400 0.140E-03 0.3558024257 0.0138283524 1827.0387
172 -154.2430051566 0.138E-03 0.3558492544 0.0138285299 1850.7425
174 -154.2430103276 0.137E-03 0.3558755401 0.0138294791 1874.8058
175 -154.2429998610 0.136E-03 0.3558091722 0.0138278840 1886.2406
186 -154.2429817711 0.132E-03 0.3557205311 0.0138239552 1903.2322
191 -154.2430206117 0.131E-03 0.3558845881 0.0138327120 1907.0814
195 -154.2430201226 0.130E-03 0.3558789949 0.0138328363 1936.1773
197 -154.2430333998 0.130E-03 0.3559436737 0.0138355441 1945.8098
205 -154.2430088201 0.127E-03 0.3557845367 0.0138315849 1954.1998
207 -154.2430056897 0.125E-03 0.3557838778 0.0138304341 1955.6066
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 12.263893 GB ] [ VIRT MEM : 15.918545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6246.960101 s ] [ CPU TIME: 431584.553513 s ] <<<<< ..
* Number of generators 1140060
.. >>>>> [ RES MEM : 12.263893 GB ] [ VIRT MEM : 15.918545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6246.962730 s ] [ CPU TIME: 431584.556080 s ] <<<<< ..
* Number of selectors 1140060
* Number of comb teeth 100
* pt2_n_tasks_max 115
* Number of tasks 1221201
* Number of fragmented tasks 5119
* Number of threads for PT2 72
* Memory (Gb) 28.34988849684596
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1806627044 0.616E-03 0.3496023646 0.0138455757 193.7895
4 -154.1810754539 0.616E-03 0.3517888609 0.0139350327 205.4774
5 -154.1809084270 0.489E-03 0.3507253852 0.0139171206 236.5839
6 -154.1809631399 0.373E-03 0.3501590919 0.0139607112 255.0425
8 -154.1812902618 0.433E-03 0.3522032785 0.0140055280 262.1455
9 -154.1811191678 0.433E-03 0.3512411130 0.0139773789 298.5495
12 -154.1813781048 0.397E-03 0.3529846500 0.0140153178 304.0210
15 -154.1813766039 0.331E-03 0.3533614439 0.0140040029 334.6575
19 -154.1814640762 0.356E-03 0.3538540251 0.0140184819 341.4575
20 -154.1813384472 0.360E-03 0.3532574263 0.0139918483 361.5114
27 -154.1817206506 0.375E-03 0.3553776812 0.0140595405 386.8855
29 -154.1817700529 0.374E-03 0.3557314878 0.0140652869 392.5234
30 -154.1817684187 0.365E-03 0.3557425947 0.0140626960 423.7285
34 -154.1818062187 0.346E-03 0.3558891476 0.0140724056 440.5287
38 -154.1819667000 0.347E-03 0.3567476848 0.0141043130 447.1405
41 -154.1818683621 0.313E-03 0.3563393136 0.0140816778 476.8507
53 -154.1817715297 0.288E-03 0.3556888349 0.0140671143 486.9194
58 -154.1817462436 0.275E-03 0.3555133277 0.0140641646 490.8365
61 -154.1816824880 0.266E-03 0.3551542740 0.0140517862 492.2255
69 -154.1816535952 0.257E-03 0.3550949352 0.0140424671 502.7212
73 -154.1816282752 0.245E-03 0.3548977164 0.0140389571 504.3945
74 -154.1816365162 0.242E-03 0.3549621971 0.0140394768 523.2716
77 -154.1816414603 0.242E-03 0.3550031341 0.0140396624 550.5502
87 -154.1816908625 0.225E-03 0.3551285640 0.0140531438 554.8825
93 -154.1816618708 0.216E-03 0.3549587191 0.0140478333 559.1145
96 -154.1816733406 0.210E-03 0.3549797734 0.0140516151 574.7835
104 -154.1816422998 0.197E-03 0.3547691096 0.0140469804 591.6668
113 -154.1816635598 0.186E-03 0.3548979238 0.0140503760 608.8834
120 -154.1816557861 0.180E-03 0.3549731400 0.0140451512 618.2606
124 -154.1816171682 0.175E-03 0.3546764445 0.0140413032 635.3186
126 -154.1816101554 0.173E-03 0.3546342767 0.0140399681 636.9805
131 -154.1816071242 0.172E-03 0.3544824354 0.0140436265 643.8095
142 -154.1815960607 0.166E-03 0.3543938548 0.0140429558 655.4405
145 -154.1816335652 0.169E-03 0.3545928485 0.0140503040 665.0105
146 -154.1816235618 0.165E-03 0.3545740079 0.0140471573 669.9728
152 -154.1816545829 0.164E-03 0.3547496698 0.0140525565 675.2925
157 -154.1816488118 0.161E-03 0.3547239365 0.0140517768 695.5194
167 -154.1816571118 0.164E-03 0.3547735467 0.0140533558 700.4055
171 -154.1816143160 0.162E-03 0.3545521224 0.0140445630 707.7617
172 -154.1815955538 0.162E-03 0.3544475941 0.0140410478 715.7144
181 -154.1816073923 0.154E-03 0.3545140569 0.0140432958 724.2583
190 -154.1815356943 0.150E-03 0.3541273169 0.0140298682 725.2602
191 -154.1815526235 0.150E-03 0.3541979747 0.0140337478 736.5035
194 -154.1815514646 0.148E-03 0.3541734987 0.0140339397 750.7916
201 -154.1815369383 0.144E-03 0.3541339549 0.0140297615 761.5912
216 -154.1815687611 0.141E-03 0.3544065183 0.0140326241 768.0175
222 -154.1815635320 0.140E-03 0.3543778071 0.0140316547 783.0592
228 -154.1815901430 0.137E-03 0.3544775244 0.0140383687 788.9969
229 -154.1815964730 0.136E-03 0.3545093050 0.0140396377 793.1198
234 -154.1815826937 0.134E-03 0.3544327191 0.0140369858 799.4862
248 -154.1815418001 0.130E-03 0.3542386237 0.0140280314 803.3098
249 -154.1815515420 0.129E-03 0.3542894242 0.0140299277 807.2855
263 -154.1815749327 0.123E-03 0.3543815678 0.0140356120 816.7808
264 -154.1815716952 0.123E-03 0.3543714297 0.0140347532 819.2344
266 -154.1815775158 0.123E-03 0.3543955960 0.0140361120 823.5049
267 -154.1815829386 0.122E-03 0.3544107726 0.0140378295 825.9016
271 -154.1816059703 0.123E-03 0.3545137236 0.0140430249 844.7321
284 -154.1815743287 0.119E-03 0.3544425374 0.0140336538 853.3445
========== ================= =========== =============== =============== =================
n_d = 6327488
Using pt2-matching weight in selection
# PT2 weight 1.089542 0.9178169
# Total weight 2.206571 0.9178169
.. >>>>> [ RES MEM : 10.929188 GB ] [ VIRT MEM : 14.332802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7115.018424 s ] [ CPU TIME: 493165.510784 s ] <<<<< ..
* Number of generators 4364026
.. >>>>> [ RES MEM : 10.929188 GB ] [ VIRT MEM : 14.332802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7115.027710 s ] [ CPU TIME: 493165.519988 s ] <<<<< ..
* Number of selectors 4364026
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.023524 0.9770170
# Total weight 2.072869 0.9770170
* Correlation ratio 0.8940027307922833
Summary at N_det = 4474210
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.17444522 -154.11272705
# Excit. (au) 0.00000000 0.06171817
# Excit. (eV) 0.00000000 1.67943768
# PT2 -0.06853466 0.00012540 -0.06880100 0.00011538
# rPT2 -0.06760001 0.00012369 -0.06784944 0.00011378
#
# E+PT2 -154.24297988 0.00012540 -154.18152805 0.00011538
# E+rPT2 -154.24204524 0.00012369 -154.18057649 0.00011378
# Excit. (au) 0.00000000 0.00017734 0.06145182 0.00017040
# Excit. (eV) 0.00000000 0.00482559 1.67218996 0.00463678
# ============ ============================= =============================
N_det = 4474210
N_states = 2
N_sop = 187538
* State 1
< S^2 > = 4.199510154428874E-010
E = -154.174445221182
Variance = 0.355624882714137
PT norm = 0.117584197654271
PT2 = -6.853465566303156E-002
rPT2 = -6.760001491366585E-002
E+PT2 = -154.242979876845 +/- 1.253961352561707E-004
E+rPT2 = -154.242045236095 +/- 1.236860465909611E-004
* State 2
< S^2 > = 1.961968723689477E-012
E = -154.112727048502
Variance = 0.354204932329482
PT norm = 0.118425538845441
PT2 = -6.880100437470865E-002
rPT2 = -6.784944252328221E-002
E+PT2 = -154.181528052877 +/- 1.153751141728599E-004
E+rPT2 = -154.180576491026 +/- 1.137794026240439E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.171817267929214E-002 1.67943767675296
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.145182396761506E-002 1.67218995631461
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.146874506967492E-002 1.67265040313437
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.863945903039
Vee = 149.166244330720
Vecp = 0.000000000000000E+000
T = 154.073436744093
State 2
---------
Vnn = 99.4498196070447
Ven = -556.480148591122
Vee = 148.960754629059
Vecp = 0.000000000000000E+000
T = 153.956847306516
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0742 -154.24948612
-0.0825 -154.25139051
-0.0925 -154.25179369
-0.1097 -154.25159678
-0.1313 -154.25081299
-0.1809 -154.24983382
-0.2459 -154.25008775
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0742 -154.19356862 0.05591750 1.52159335
-0.0812 -154.19233425 0.05905627 1.60700350
-0.0900 -154.19085011 0.06094358 1.65835996
-0.1050 -154.19049955 0.06109724 1.66254112
-0.1275 -154.19005399 0.06075900 1.65333734
-0.1772 -154.18865770 0.06117611 1.66468751
-0.2447 -154.18860232 0.06148543 1.67310444
=========== =================== =================== ===================
* Number of unique beta determinants 848827
* Number of unique alpha determinants 848827
.. >>>>> [ RES MEM : 13.452480 GB ] [ VIRT MEM : 18.441044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7616.159414 s ] [ CPU TIME: 528043.763316 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 10801794
* Number of threads for diagonalization 72
* Memory(Gb) 16.83306662738323
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1744452241 0.000000 0.155E-02 -154.1127270490 0.000000 0.129E-02
2 -154.1807892612 0.000001 0.159E-03 -154.1178161896 0.000000 0.131E-03
3 -154.1809514277 0.000000 0.209E-04 -154.1179442105 0.000000 0.203E-04
4 -154.1809824462 0.000000 0.156E-05 -154.1179736002 0.000000 0.260E-05
5 -154.1809865591 0.000000 0.327E-06 -154.1179811153 0.000000 0.956E-06
6 -154.1809872935 0.000000 0.500E-07 -154.1179830732 0.000000 0.225E-06
7 -154.1809874331 0.000000 0.105E-07 -154.1179835475 0.000000 0.445E-07
8 -154.1809874598 0.000000 0.215E-08 -154.1179836668 0.000000 0.105E-07
9 -154.1809874655 0.000000 0.509E-09 -154.1179836939 0.000000 0.188E-08
10 -154.1809874667 0.000000 0.126E-09 -154.1179836985 0.000000 0.285E-09
11 -154.1809874670 0.000000 0.349E-10 -154.1179836992 0.000000 0.508E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 23.660820 GB ] [ VIRT MEM : 29.847279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13056.364768 s ] [ CPU TIME: 905277.314960 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.715660 GB ] [ VIRT MEM : 17.452244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13057.547267 s ] [ CPU TIME: 905283.898537 s ] <<<<< ..
* Energy of state 1 -154.1809874670125
* S^2 of state 1 0.3268915676711619E-09
* Energy of state 2 -154.1179836991973
* S^2 of state 2 0.1018737152541866E-11
* Saved determinants 10801794
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.023524 0.9770170
# Total weight 2.072876 0.9770170
.. >>>>> [ RES MEM : 11.923809 GB ] [ VIRT MEM : 15.917095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13220.084400 s ] [ CPU TIME: 907023.371467 s ] <<<<< ..
* Number of generators 10501811
.. >>>>> [ RES MEM : 11.923809 GB ] [ VIRT MEM : 15.917095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13220.107432 s ] [ CPU TIME: 907025.026301 s ] <<<<< ..
* Number of selectors 10501811
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1809874670125
* PT2 Energy denominator -154.1179836991973
.. >>>>> [ RES MEM : 15.552776 GB ] [ VIRT MEM : 19.560493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13229.660499 s ] [ CPU TIME: 907392.983559 s ] <<<<< ..
* Number of generators 8067792
.. >>>>> [ RES MEM : 15.552776 GB ] [ VIRT MEM : 19.560493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13229.677406 s ] [ CPU TIME: 907393.000371 s ] <<<<< ..
* Number of selectors 8067792
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 8396059
* Number of fragmented tasks 9254
* Number of threads for PT2 72
* Memory (Gb) 30.03612846076489
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2438565120 0.155E-02 0.3317664946 0.0124416385 683.9462
4 -154.2435634009 0.105E-02 0.3304802994 0.0123748196 845.2592
6 -154.2429662953 0.774E-03 0.3270773202 0.0122716120 945.1103
7 -154.2429588203 0.694E-03 0.3271176517 0.0122680450 1033.1942
8 -154.2429368687 0.600E-03 0.3265599360 0.0122857128 1170.2938
9 -154.2427307933 0.579E-03 0.3258378314 0.0122344763 1222.9032
10 -154.2426519882 0.513E-03 0.3250760634 0.0122309951 1241.7092
12 -154.2428567872 0.454E-03 0.3264607481 0.0122628687 1309.0943
13 -154.2427151131 0.441E-03 0.3260307356 0.0122240748 1346.5771
14 -154.2426988821 0.408E-03 0.3257597211 0.0122264265 1374.1736
15 -154.2428638059 0.415E-03 0.3269682033 0.0122499122 1508.5133
18 -154.2426431360 0.359E-03 0.3259070183 0.0122055740 1542.2076
19 -154.2429043327 0.430E-03 0.3272255201 0.0122559473 1607.7972
20 -154.2430382856 0.430E-03 0.3280173158 0.0122801199 1650.1609
21 -154.2430343188 0.421E-03 0.3280130323 0.0122794945 1716.9287
24 -154.2431264730 0.378E-03 0.3282835765 0.0123043579 1727.0254
25 -154.2431141314 0.362E-03 0.3280882642 0.0123055314 1753.2752
26 -154.2431129027 0.348E-03 0.3281488137 0.0123034935 1778.3022
27 -154.2430987309 0.345E-03 0.3278737420 0.0123091496 1859.1953
28 -154.2431907100 0.345E-03 0.3284197137 0.0123241742 1970.9002
30 -154.2431853832 0.327E-03 0.3284574099 0.0123204206 1983.7233
32 -154.2432979358 0.329E-03 0.3289639634 0.0123456190 2068.4428
33 -154.2433141452 0.319E-03 0.3290862657 0.0123471714 2096.8609
34 -154.2435227965 0.336E-03 0.3303493361 0.0123817914 2128.7322
35 -154.2435522312 0.328E-03 0.3305555472 0.0123862113 2138.5176
36 -154.2435666964 0.326E-03 0.3306411841 0.0123879987 2151.0162
39 -154.2435774811 0.311E-03 0.3306551439 0.0123898938 2204.1457
41 -154.2434674958 0.312E-03 0.3301950716 0.0123639898 2277.2083
42 -154.2434931873 0.306E-03 0.3304382938 0.0123656077 2296.1551
43 -154.2435194606 0.304E-03 0.3305556711 0.0123718397 2364.8454
45 -154.2435506476 0.304E-03 0.3307630331 0.0123762969 2444.9642
48 -154.2436220460 0.286E-03 0.3311398935 0.0123899963 2452.9684
50 -154.2436816559 0.286E-03 0.3313872432 0.0124053836 2457.0433
52 -154.2437299084 0.285E-03 0.3316185399 0.0124154561 2506.7262
53 -154.2437621465 0.280E-03 0.3317002222 0.0124244825 2530.9172
54 -154.2437743228 0.275E-03 0.3317188909 0.0124281744 2609.1012
59 -154.2437367768 0.277E-03 0.3314920945 0.0124225700 2617.9557
61 -154.2438026126 0.276E-03 0.3318552771 0.0124345568 2622.2237
62 -154.2438331825 0.273E-03 0.3320533168 0.0124394896 2631.6903
63 -154.2437801801 0.274E-03 0.3317854034 0.0124285457 2660.9452
67 -154.2437853749 0.259E-03 0.3317934130 0.0124302666 2687.6990
70 -154.2439183099 0.251E-03 0.3325052660 0.0124559723 2693.2438
73 -154.2439369983 0.247E-03 0.3325427428 0.0124623901 2721.6441
74 -154.2439511875 0.241E-03 0.3326530460 0.0124635675 2752.7816
77 -154.2439384721 0.243E-03 0.3325151012 0.0124636253 2781.7282
78 -154.2439745061 0.242E-03 0.3327204132 0.0124703929 2822.3268
83 -154.2439135223 0.230E-03 0.3324509192 0.0124573501 2848.1763
84 -154.2438917885 0.228E-03 0.3323352032 0.0124530964 2869.7526
87 -154.2439090989 0.225E-03 0.3324924763 0.0124537552 2897.1704
91 -154.2439056368 0.217E-03 0.3325633668 0.0124507031 2921.7307
92 -154.2439103304 0.214E-03 0.3325735291 0.0124518921 2952.4831
94 -154.2439187046 0.215E-03 0.3326430773 0.0124527484 2969.2884
96 -154.2439233367 0.211E-03 0.3326718522 0.0124532215 2976.9612
97 -154.2438923428 0.211E-03 0.3325044912 0.0124472656 2994.9125
98 -154.2438690298 0.210E-03 0.3323711783 0.0124429242 3023.6549
103 -154.2438719654 0.205E-03 0.3324089062 0.0124424140 3051.5215
104 -154.2438548917 0.204E-03 0.3323209801 0.0124388726 3114.1521
111 -154.2439148489 0.199E-03 0.3326434777 0.0124509763 3127.3928
115 -154.2439868426 0.200E-03 0.3330612685 0.0124641211 3140.7903
117 -154.2439776325 0.200E-03 0.3330094000 0.0124627128 3163.5533
120 -154.2439971156 0.198E-03 0.3330877761 0.0124673711 3202.3992
125 -154.2440200530 0.191E-03 0.3332503816 0.0124708186 3291.4936
126 -154.2440239811 0.186E-03 0.3332613129 0.0124717352 3307.7283
134 -154.2440556828 0.176E-03 0.3334366524 0.0124783722 3324.7749
136 -154.2440264060 0.177E-03 0.3332866912 0.0124724272 3353.8152
137 -154.2440125787 0.176E-03 0.3331997660 0.0124702101 3364.7029
139 -154.2439872699 0.174E-03 0.3330570403 0.0124656248 3387.9185
142 -154.2439515790 0.172E-03 0.3328717933 0.0124585356 3403.2363
145 -154.2439410239 0.171E-03 0.3328316033 0.0124561048 3420.9073
148 -154.2439129233 0.167E-03 0.3326969655 0.0124502782 3456.8194
149 -154.2439159856 0.165E-03 0.3327258817 0.0124503987 3459.2227
151 -154.2439302855 0.164E-03 0.3327808033 0.0124536591 3468.5728
152 -154.2439159116 0.164E-03 0.3327012578 0.0124509088 3473.5421
153 -154.2439049751 0.164E-03 0.3326374177 0.0124488661 3488.0392
154 -154.2439109847 0.163E-03 0.3326623121 0.0124504309 3518.8691
155 -154.2439046749 0.162E-03 0.3326300148 0.0124490718 3559.8694
157 -154.2439034292 0.160E-03 0.3326145792 0.0124489874 3562.3423
163 -154.2439352418 0.152E-03 0.3327897924 0.0124544533 3602.4446
167 -154.2438726694 0.151E-03 0.3323690061 0.0124453752 3631.6083
171 -154.2438646279 0.148E-03 0.3323365699 0.0124434779 3644.8802
172 -154.2438561491 0.147E-03 0.3323098140 0.0124413551 3651.3065
173 -154.2438441750 0.147E-03 0.3322290099 0.0124394876 3678.4615
174 -154.2438434982 0.146E-03 0.3322253434 0.0124393132 3686.3611
175 -154.2438435601 0.145E-03 0.3322112995 0.0124398454 3691.3736
176 -154.2438382755 0.145E-03 0.3321766713 0.0124390684 3723.3731
177 -154.2438347676 0.145E-03 0.3321509905 0.0124385456 3729.6187
182 -154.2437805716 0.143E-03 0.3318435428 0.0124286291 3737.4547
184 -154.2437958271 0.145E-03 0.3319546707 0.0124302859 3744.7996
186 -154.2437782351 0.145E-03 0.3318530030 0.0124270772 3757.0874
188 -154.2437623401 0.145E-03 0.3317654816 0.0124242228 3761.4903
190 -154.2437555822 0.143E-03 0.3317623678 0.0124219388 3791.1455
191 -154.2437474842 0.143E-03 0.3317218649 0.0124203099 3805.0942
192 -154.2437441069 0.142E-03 0.3317110145 0.0124193705 3833.7661
193 -154.2437424867 0.141E-03 0.3317123563 0.0124187382 3856.6372
197 -154.2436879059 0.140E-03 0.3313766212 0.0124096579 3861.2385
198 -154.2436863573 0.140E-03 0.3313825397 0.0124089167 3869.6053
202 -154.2436938063 0.137E-03 0.3314460679 0.0124095362 3885.3332
207 -154.2437523883 0.136E-03 0.3317670919 0.0124206184 3892.2566
208 -154.2437474581 0.136E-03 0.3317393252 0.0124197442 3896.1732
209 -154.2437515071 0.135E-03 0.3317555063 0.0124207292 3908.2736
213 -154.2437663977 0.134E-03 0.3318502927 0.0124230430 3926.9946
215 -154.2437644974 0.132E-03 0.3318593504 0.0124221773 3958.0632
220 -154.2437647333 0.129E-03 0.3318956718 0.0124210789 3981.7992
222 -154.2437613684 0.127E-03 0.3318771640 0.0124204629 4000.0846
226 -154.2437694007 0.124E-03 0.3318947032 0.0124229185 4015.4093
227 -154.2437672681 0.124E-03 0.3318762575 0.0124228065 4042.6349
231 -154.2437589257 0.122E-03 0.3318553943 0.0124205050 4057.9242
234 -154.2437784004 0.124E-03 0.3319487359 0.0124244360 4094.2779
239 -154.2437424960 0.121E-03 0.3317294352 0.0124185475 4096.2032
242 -154.2437507534 0.121E-03 0.3317746229 0.0124200755 4102.2362
245 -154.2437452053 0.120E-03 0.3317265862 0.0124195698 4121.0645
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.640690 GB ] [ VIRT MEM : 22.286716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17387.269404 s ] [ CPU TIME: 1201595.381495 s ] <<<<< ..
* Number of generators 2461474
.. >>>>> [ RES MEM : 17.640690 GB ] [ VIRT MEM : 22.286716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17387.274876 s ] [ CPU TIME: 1201595.386900 s ] <<<<< ..
* Number of selectors 2461474
* Number of comb teeth 100
* pt2_n_tasks_max 247
* Number of tasks 2615670
* Number of fragmented tasks 5330
* Number of threads for PT2 72
* Memory (Gb) 29.75372049950063
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1810588027 0.244E-02 0.3309429259 0.0126261551 424.2129
4 -154.1813451191 0.166E-02 0.3327593388 0.0126588998 502.0569
5 -154.1817026925 0.133E-02 0.3338965769 0.0127556316 506.0669
6 -154.1815955065 0.110E-02 0.3326152259 0.0127608296 579.2917
7 -154.1814537938 0.880E-03 0.3318917629 0.0127289142 606.3974
8 -154.1811263450 0.897E-03 0.3301013020 0.0126746487 670.1053
9 -154.1813575261 0.836E-03 0.3316144646 0.0127059885 707.1127
12 -154.1816025192 0.600E-03 0.3337080991 0.0127233293 720.8995
14 -154.1813305288 0.564E-03 0.3319262137 0.0126815066 752.6638
15 -154.1813439903 0.525E-03 0.3318571405 0.0126881760 777.4467
17 -154.1814400352 0.497E-03 0.3324603149 0.0127024212 823.4417
19 -154.1814417255 0.485E-03 0.3322005662 0.0127147436 847.5287
20 -154.1813312073 0.473E-03 0.3316418106 0.0126927923 915.4928
27 -154.1808941350 0.393E-03 0.3290248354 0.0126170162 986.3385
29 -154.1811261852 0.407E-03 0.3303245629 0.0126580125 992.9477
30 -154.1810948888 0.393E-03 0.3301910893 0.0126506777 999.1707
31 -154.1810502590 0.378E-03 0.3299820427 0.0126404092 1030.9173
32 -154.1811403673 0.382E-03 0.3303586680 0.0126617216 1043.9986
36 -154.1810600782 0.348E-03 0.3299586040 0.0126441767 1095.6037
42 -154.1814714983 0.339E-03 0.3321091750 0.0127249969 1147.9601
50 -154.1817351582 0.320E-03 0.3336477589 0.0127736257 1153.0187
51 -154.1817956945 0.320E-03 0.3339246075 0.0127874699 1164.4948
53 -154.1817673810 0.311E-03 0.3338763429 0.0127783392 1183.0326
54 -154.1817248994 0.308E-03 0.3336215413 0.0127714001 1204.8407
63 -154.1818040654 0.286E-03 0.3338501053 0.0127935852 1223.2507
67 -154.1817638839 0.282E-03 0.3336940949 0.0127842018 1233.9288
68 -154.1818082661 0.281E-03 0.3338978372 0.0127946319 1237.4459
71 -154.1817542613 0.274E-03 0.3336073972 0.0127845090 1251.5712
74 -154.1817163013 0.265E-03 0.3334068914 0.0127768523 1270.2628
77 -154.1817317362 0.255E-03 0.3334516928 0.0127810623 1280.8540
78 -154.1817581200 0.253E-03 0.3335941336 0.0127860561 1286.4438
80 -154.1817405091 0.252E-03 0.3334617129 0.0127841183 1292.9664
84 -154.1818312720 0.250E-03 0.3338811343 0.0128043764 1336.7919
93 -154.1819756875 0.241E-03 0.3345082576 0.0128383177 1365.9947
97 -154.1819358305 0.237E-03 0.3341910956 0.0128340330 1373.1787
101 -154.1818653849 0.230E-03 0.3337741336 0.0128216785 1380.4697
105 -154.1818922609 0.223E-03 0.3339048204 0.0128271860 1392.9477
107 -154.1819065734 0.220E-03 0.3339955540 0.0128292350 1399.2205
110 -154.1818849584 0.214E-03 0.3338240474 0.0128264170 1412.9867
111 -154.1818705025 0.212E-03 0.3337417001 0.0128236926 1435.9257
115 -154.1819327370 0.203E-03 0.3341502016 0.0128331086 1460.8618
122 -154.1819314442 0.193E-03 0.3341239729 0.0128332248 1469.2797
123 -154.1819580674 0.194E-03 0.3342763059 0.0128379445 1477.0936
126 -154.1819660829 0.192E-03 0.3343374727 0.0128389576 1490.8769
128 -154.1820024372 0.190E-03 0.3345200654 0.0128466084 1501.8778
134 -154.1819656107 0.184E-03 0.3342750051 0.0128412989 1517.8668
136 -154.1819806522 0.181E-03 0.3343342619 0.0128449558 1532.1621
144 -154.1819817541 0.178E-03 0.3343176362 0.0128464358 1534.0131
146 -154.1819733375 0.176E-03 0.3342827343 0.0128442810 1536.0818
148 -154.1819728620 0.173E-03 0.3342750072 0.0128443776 1555.1331
152 -154.1819259024 0.162E-03 0.3341125377 0.0128317988 1557.7118
153 -154.1819273321 0.160E-03 0.3341186029 0.0128320653 1575.7711
154 -154.1819250728 0.159E-03 0.3341259493 0.0128309807 1601.2287
159 -154.1819983272 0.160E-03 0.3345193198 0.0128450287 1612.6117
162 -154.1819819737 0.158E-03 0.3344323816 0.0128416751 1614.7097
168 -154.1819999083 0.152E-03 0.3345628414 0.0128443101 1637.8709
169 -154.1819981573 0.151E-03 0.3345578087 0.0128437840 1641.3397
171 -154.1819977825 0.150E-03 0.3345566507 0.0128436687 1649.9428
175 -154.1820031292 0.146E-03 0.3345656435 0.0128449337 1659.8769
181 -154.1820348429 0.147E-03 0.3347419127 0.0128507481 1682.3992
186 -154.1820990531 0.147E-03 0.3351183357 0.0128620081 1689.2825
191 -154.1821297530 0.146E-03 0.3352419238 0.0128691431 1699.1467
193 -154.1821393330 0.145E-03 0.3352860358 0.0128713580 1733.3127
197 -154.1821551410 0.142E-03 0.3353634253 0.0128746356 1749.9898
216 -154.1821516525 0.138E-03 0.3353206430 0.0128745671 1752.3966
221 -154.1821897603 0.138E-03 0.3355032005 0.0128829643 1769.1691
226 -154.1821543488 0.136E-03 0.3353539660 0.0128747153 1773.2886
228 -154.1821649125 0.135E-03 0.3354094246 0.0128768208 1775.0187
231 -154.1821530596 0.133E-03 0.3353548586 0.0128744221 1810.7286
244 -154.1821053086 0.128E-03 0.3350725075 0.0128664086 1825.7668
245 -154.1821004777 0.127E-03 0.3350488374 0.0128654137 1834.4470
260 -154.1821536660 0.123E-03 0.3353396072 0.0128756148 1848.4048
263 -154.1821423494 0.122E-03 0.3352804250 0.0128734365 1859.1133
266 -154.1821296973 0.121E-03 0.3351948006 0.0128714256 1863.6771
272 -154.1821065283 0.120E-03 0.3350569702 0.0128673521 1888.1412
297 -154.1820584673 0.114E-03 0.3348576980 0.0128567639 1902.7946
========== ================= =========== =============== =============== =================
n_d = 15276043
Using pt2-matching weight in selection
# PT2 weight 1.023524 0.9770170
# Total weight 2.072876 0.9770170
.. >>>>> [ RES MEM : 15.596577 GB ] [ VIRT MEM : 19.057117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19315.831077 s ] [ CPU TIME: 1338439.246108 s ] <<<<< ..
* Number of generators 10501811
.. >>>>> [ RES MEM : 15.596577 GB ] [ VIRT MEM : 19.057117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19315.853058 s ] [ CPU TIME: 1338439.267981 s ] <<<<< ..
* Number of selectors 10501811
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.9521176 1.050290
# Total weight 1.928262 1.050290
* Correlation ratio 0.9029554615786632
Summary at N_det = 10801794
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.18098747 -154.11798370
# Excit. (au) 0.00000000 0.06300377
# Excit. (eV) 0.00000000 1.71442052
# PT2 -0.06274950 0.00011997 -0.06407477 0.00011443
# rPT2 -0.06197987 0.00011850 -0.06326143 0.00011297
#
# E+PT2 -154.24373697 0.00011997 -154.18205847 0.00011443
# E+rPT2 -154.24296734 0.00011850 -154.18124513 0.00011297
# Excit. (au) 0.00000000 0.00016966 0.06167850 0.00016579
# Excit. (eV) 0.00000000 0.00461671 1.67835819 0.00451135
# ============ ============================= =============================
N_det = 10801794
N_states = 2
N_sop = 339211
* State 1
< S^2 > = 3.268915676711619E-010
E = -154.180987467013
Variance = 0.331703173867236
PT norm = 0.111433334349618
PT2 = -6.274950263525708E-002
rPT2 = -6.197987448531671E-002
E+PT2 = -154.243736969648 +/- 1.199682560684299E-004
E+rPT2 = -154.242967341498 +/- 1.184968348922939E-004
* State 2
< S^2 > = 1.018737152541866E-012
E = -154.117983699197
Variance = 0.334857697957049
PT norm = 0.113387670847135
PT2 = -6.407476807893688E-002
rPT2 = -6.326143079916706E-002
E+PT2 = -154.182058467276 +/- 1.144271206748828E-004
E+rPT2 = -154.181245129996 +/- 1.129746324981492E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.300376781524619E-002 1.71442051591754
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.167850237156640E-002 1.67835819227455
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.172221150137602E-002 1.67954757874265
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.867959695004
Vee = 149.150932078307
Vecp = 0.000000000000000E+000
T = 154.086220542640
State 2
---------
Vnn = 99.4498196070447
Ven = -556.482906641343
Vee = 148.947975073433
Vecp = 0.000000000000000E+000
T = 153.967128261668
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0676 -154.25313648
-0.0742 -154.25122452
-0.0825 -154.25166475
-0.0925 -154.25184713
-0.1097 -154.25167294
-0.1313 -154.25100435
-0.1809 -154.25008178
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0678 -154.19046460 0.06267187 1.70538921
-0.0742 -154.19227186 0.05895265 1.60418406
-0.0812 -154.19201506 0.05964968 1.62315121
-0.0900 -154.19106867 0.06077846 1.65386677
-0.1050 -154.19070611 0.06096683 1.65899249
-0.1275 -154.19025585 0.06074849 1.65305132
-0.1772 -154.18894457 0.06113720 1.66362870
=========== =================== =================== ===================
* Number of unique beta determinants 1602557
* Number of unique alpha determinants 1602557
.. >>>>> [ RES MEM : 19.744564 GB ] [ VIRT MEM : 25.757866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22006.913823 s ] [ CPU TIME: 1525964.496422 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 26077894
* Number of threads for diagonalization 72
* Memory(Gb) 39.31891696900129
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1809874684 0.000000 0.174E-02 -154.1179837006 0.000000 0.134E-02
2 -154.1884573128 0.000001 0.226E-03 -154.1235417056 0.000000 0.151E-03
3 -154.1886591266 0.000000 0.230E-04 -154.1236777348 0.000000 0.164E-04
4 -154.1886943371 0.000000 0.192E-05 -154.1237022614 0.000000 0.150E-05
5 -154.1886986389 0.000000 0.559E-06 -154.1237060749 0.000000 0.510E-06
6 -154.1886997242 0.000000 0.873E-07 -154.1237072636 0.000000 0.883E-07
7 -154.1886999742 0.000000 0.191E-07 -154.1237074679 0.000000 0.108E-07
8 -154.1887000275 0.000000 0.444E-08 -154.1237074963 0.000000 0.195E-08
9 -154.1887000389 0.000000 0.902E-09 -154.1237075009 0.000000 0.383E-09
10 -154.1887000412 0.000000 0.201E-09 -154.1237075018 0.000000 0.726E-10
11 -154.1887000417 0.000000 0.386E-10 -154.1237075020 0.000000 0.148E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 46.202621 GB ] [ VIRT MEM : 55.680733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51732.909629 s ] [ CPU TIME: 3592031.692844 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.584255 GB ] [ VIRT MEM : 25.563526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51735.583949 s ] [ CPU TIME: 3592039.141328 s ] <<<<< ..
* Energy of state 1 -154.1887000417289
* S^2 of state 1 0.1999274530665453E-10
* Energy of state 2 -154.1237075020105
* S^2 of state 2 0.1948819308310019E-11
* Saved determinants 26077894
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9521176 1.050290
# Total weight 1.930496 1.050290
.. >>>>> [ RES MEM : 19.352089 GB ] [ VIRT MEM : 22.401402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52133.453501 s ] [ CPU TIME: 3596225.861554 s ] <<<<< ..
* Number of generators 25373493
.. >>>>> [ RES MEM : 19.352089 GB ] [ VIRT MEM : 22.401402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52133.508582 s ] [ CPU TIME: 3596229.818267 s ] <<<<< ..
* Number of selectors 25373493
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1887000417289
* PT2 Energy denominator -154.1237075020105
.. >>>>> [ RES MEM : 27.943340 GB ] [ VIRT MEM : 31.015663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52158.068310 s ] [ CPU TIME: 3597158.011537 s ] <<<<< ..
* Number of generators 19719724
.. >>>>> [ RES MEM : 27.943340 GB ] [ VIRT MEM : 31.015663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52158.109288 s ] [ CPU TIME: 3597158.052359 s ] <<<<< ..
* Number of selectors 19719724
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 20054154
* Number of fragmented tasks 9495
* Number of threads for PT2 72
* Memory (Gb) 33.83133447721600
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2450083269 0.967E-03 0.3043461271 0.0108846347 1189.0857
4 -154.2446419243 0.663E-03 0.3018035690 0.0108484848 1394.0119
5 -154.2450890408 0.703E-03 0.3058503163 0.0108770746 1534.1755
6 -154.2448931895 0.598E-03 0.3048796418 0.0108387863 1684.8550
7 -154.2449563043 0.534E-03 0.3047398641 0.0108681985 1875.1719
8 -154.2451264678 0.493E-03 0.3050755973 0.0109225629 2051.6660
9 -154.2449967325 0.449E-03 0.3043827742 0.0109013826 2313.2638
11 -154.2454406896 0.464E-03 0.3064862302 0.0109993920 2353.2088
12 -154.2454509463 0.421E-03 0.3069177520 0.0109879071 2536.3543
14 -154.2455572747 0.515E-03 0.3071937070 0.0110155480 2609.9389
15 -154.2455647137 0.479E-03 0.3072186567 0.0110189119 2766.9700
18 -154.2454343598 0.420E-03 0.3065475752 0.0109906453 2844.8610
19 -154.2454050083 0.388E-03 0.3062173260 0.0109924419 2939.3000
20 -154.2454673760 0.374E-03 0.3066840036 0.0109988715 3052.9966
21 -154.2453393807 0.368E-03 0.3058213392 0.0109798075 3107.0668
22 -154.2452898531 0.354E-03 0.3056591166 0.0109646119 3140.1509
23 -154.2451876719 0.353E-03 0.3050613897 0.0109480268 3256.8366
24 -154.2450420548 0.368E-03 0.3041001570 0.0109260575 3376.5745
27 -154.2450107500 0.330E-03 0.3039656764 0.0109197960 3490.8092
28 -154.2449696438 0.321E-03 0.3037013869 0.0109122846 3601.0172
29 -154.2448989890 0.318E-03 0.3032751595 0.0109001026 3734.3080
30 -154.2448317252 0.314E-03 0.3027840400 0.0108913916 3883.2987
32 -154.2447489737 0.301E-03 0.3024491709 0.0108712257 3972.0758
34 -154.2447454792 0.284E-03 0.3023942495 0.0108712240 4124.4693
35 -154.2447950714 0.280E-03 0.3026709054 0.0108796026 4137.6057
36 -154.2447320737 0.288E-03 0.3023001860 0.0108691514 4148.5411
37 -154.2447379952 0.280E-03 0.3023922357 0.0108680926 4233.6180
40 -154.2447081916 0.257E-03 0.3022414354 0.0108615672 4309.3242
41 -154.2448018485 0.251E-03 0.3026997035 0.0108819351 4405.4571
42 -154.2447784629 0.246E-03 0.3025630101 0.0108779900 4497.7688
43 -154.2447846279 0.241E-03 0.3025636281 0.0108806729 4644.3327
45 -154.2447083597 0.241E-03 0.3022087233 0.0108646479 4670.6759
48 -154.2445940503 0.246E-03 0.3015709295 0.0108441845 4681.9639
49 -154.2446238879 0.242E-03 0.3017961972 0.0108472920 4816.9471
50 -154.2445740090 0.243E-03 0.3014901363 0.0108391125 4844.8888
52 -154.2444826908 0.262E-03 0.3010652554 0.0108194819 4847.6859
53 -154.2443857451 0.275E-03 0.3005417826 0.0108009178 4953.8687
54 -154.2443414775 0.274E-03 0.3002289131 0.0107948915 5004.5139
56 -154.2443017827 0.267E-03 0.3001176694 0.0107846122 5020.9344
58 -154.2442482453 0.260E-03 0.2996866297 0.0107789760 5135.9658
62 -154.2442104801 0.251E-03 0.2995138738 0.0107706667 5163.6020
63 -154.2441855610 0.248E-03 0.2993565913 0.0107665440 5222.3948
67 -154.2441300164 0.240E-03 0.2990566514 0.0107563187 5322.8460
75 -154.2442174675 0.238E-03 0.2995170154 0.0107724248 5366.7855
76 -154.2442274684 0.235E-03 0.2996266163 0.0107724458 5382.8429
77 -154.2442284753 0.232E-03 0.2996422644 0.0107725402 5384.8929
78 -154.2442369386 0.229E-03 0.2996564275 0.0107750999 5417.2472
80 -154.2442732371 0.225E-03 0.2998339145 0.0107821241 5455.8006
81 -154.2442951231 0.223E-03 0.2999465864 0.0107862435 5514.3151
84 -154.2443549157 0.219E-03 0.3002759134 0.0107972899 5518.5435
85 -154.2443140202 0.220E-03 0.3000233517 0.0107906299 5585.5344
86 -154.2443038561 0.218E-03 0.2999819595 0.0107882164 5604.4802
88 -154.2443292358 0.215E-03 0.3001802997 0.0107904222 5616.7605
89 -154.2443323655 0.213E-03 0.3002057667 0.0107906796 5655.9657
91 -154.2443478830 0.211E-03 0.3003458698 0.0107917842 5684.3321
92 -154.2443632337 0.209E-03 0.3004432406 0.0107939605 5822.4422
101 -154.2444128974 0.189E-03 0.3008879373 0.0107970518 5872.7693
103 -154.2444074047 0.184E-03 0.3008486508 0.0107964060 5881.6367
104 -154.2444140595 0.183E-03 0.3009138015 0.0107968080 5888.0512
105 -154.2444185284 0.181E-03 0.3009063680 0.0107986832 5930.4344
108 -154.2444151549 0.184E-03 0.3008598095 0.0107994538 5936.3875
109 -154.2444346177 0.184E-03 0.3009685544 0.0108027772 6000.8976
111 -154.2444305673 0.184E-03 0.3009348370 0.0108023599 6026.1630
112 -154.2444176722 0.183E-03 0.3008765750 0.0107996811 6034.6581
113 -154.2444046902 0.182E-03 0.3007864564 0.0107976675 6080.8518
114 -154.2444226361 0.181E-03 0.3008551829 0.0108019185 6121.5296
115 -154.2444093807 0.181E-03 0.3007594642 0.0108002888 6130.6733
118 -154.2443888664 0.177E-03 0.3006670309 0.0107959667 6166.8226
120 -154.2444045926 0.177E-03 0.3007770859 0.0107980708 6173.9082
123 -154.2444268252 0.172E-03 0.3008854426 0.0108024065 6205.5034
124 -154.2444394537 0.171E-03 0.3009481396 0.0108048401 6231.6392
125 -154.2444423875 0.170E-03 0.3009821885 0.0108048514 6275.8526
126 -154.2444184189 0.170E-03 0.3008450656 0.0108006290 6318.1479
128 -154.2444062549 0.168E-03 0.3007979596 0.0107975046 6362.7006
131 -154.2443958052 0.165E-03 0.3007226151 0.0107961518 6376.0707
134 -154.2444342991 0.163E-03 0.3009450133 0.0108033270 6402.7415
135 -154.2444699414 0.166E-03 0.3011279751 0.0108101720 6422.4982
136 -154.2444633476 0.165E-03 0.3010678505 0.0108097813 6463.3618
137 -154.2444646983 0.164E-03 0.3010751354 0.0108099046 6498.1319
139 -154.2444872989 0.163E-03 0.3011863568 0.0108144047 6548.1239
143 -154.2444926324 0.161E-03 0.3011801826 0.0108165610 6620.2314
147 -154.2445249080 0.158E-03 0.3014027061 0.0108216046 6629.1283
148 -154.2445136576 0.158E-03 0.3013456578 0.0108193428 6644.6829
149 -154.2445177668 0.157E-03 0.3013782425 0.0108198662 6691.8003
151 -154.2445208328 0.157E-03 0.3013991404 0.0108204732 6729.3050
153 -154.2445190914 0.156E-03 0.3014005967 0.0108197710 6754.7764
154 -154.2445275338 0.156E-03 0.3014446956 0.0108214770 6812.1312
156 -154.2445366771 0.154E-03 0.3015029923 0.0108229337 6821.5537
157 -154.2445351918 0.154E-03 0.3014906931 0.0108226269 6903.0164
162 -154.2445167557 0.149E-03 0.3013941115 0.0108192813 6931.5381
163 -154.2445235286 0.149E-03 0.3014336229 0.0108204237 6939.5234
165 -154.2444986570 0.147E-03 0.3012595625 0.0108171446 7017.7408
167 -154.2444864391 0.146E-03 0.3011638928 0.0108158016 7046.1073
169 -154.2444712896 0.144E-03 0.3010809666 0.0108130366 7052.9908
171 -154.2444458986 0.144E-03 0.3009504092 0.0108080127 7076.3331
172 -154.2444414400 0.143E-03 0.3009061266 0.0108076448 7117.2738
174 -154.2444615724 0.140E-03 0.3010224875 0.0108110072 7159.0954
177 -154.2444828225 0.140E-03 0.3010907279 0.0108163672 7221.4300
181 -154.2444977489 0.139E-03 0.3011510010 0.0108195780 7273.5329
186 -154.2444981233 0.135E-03 0.3011578620 0.0108193889 7291.2907
188 -154.2444783978 0.134E-03 0.3010672649 0.0108151233 7308.1198
189 -154.2444661128 0.134E-03 0.3009945937 0.0108129890 7367.0051
190 -154.2444692795 0.134E-03 0.3010117097 0.0108135727 7402.3801
191 -154.2444649095 0.133E-03 0.3009695623 0.0108135186 7415.0502
194 -154.2444755521 0.132E-03 0.3010236421 0.0108156537 7453.1649
197 -154.2445061138 0.133E-03 0.3012131679 0.0108208441 7456.4768
198 -154.2444873050 0.133E-03 0.3011140425 0.0108172132 7459.8567
199 -154.2444910694 0.133E-03 0.3011194746 0.0108183858 7488.5437
201 -154.2445098510 0.130E-03 0.3012029066 0.0108227320 7494.8759
203 -154.2445250008 0.129E-03 0.3012985733 0.0108250747 7517.6136
205 -154.2445575871 0.130E-03 0.3014883257 0.0108306567 7524.0952
207 -154.2445693844 0.128E-03 0.3015643920 0.0108324410 7565.7800
210 -154.2445727335 0.127E-03 0.3015515134 0.0108340336 7601.4101
212 -154.2445587137 0.126E-03 0.3014728587 0.0108313923 7617.7953
214 -154.2445515151 0.125E-03 0.3014421793 0.0108296984 7632.6670
215 -154.2445355638 0.126E-03 0.3013592023 0.0108265795 7638.6828
217 -154.2445264777 0.125E-03 0.3013149243 0.0108245769 7687.1414
218 -154.2445237661 0.125E-03 0.3012978361 0.0108241359 7745.0425
222 -154.2445343802 0.123E-03 0.3013573240 0.0108261040 7751.0885
224 -154.2445233021 0.122E-03 0.3013117359 0.0108236325 7774.2699
226 -154.2445182271 0.122E-03 0.3012641459 0.0108233292 7817.7757
229 -154.2444963176 0.120E-03 0.3011311291 0.0108197214 7825.5358
231 -154.2444929885 0.120E-03 0.3011197490 0.0108189916 7831.6358
232 -154.2444901780 0.119E-03 0.3011045954 0.0108185104 7863.6759
235 -154.2445188869 0.118E-03 0.3012711331 0.0108234345 7900.3210
236 -154.2445172226 0.117E-03 0.3012652616 0.0108230477 7911.5360
240 -154.2445034036 0.116E-03 0.3011981855 0.0108201654 7916.3308
243 -154.2445163375 0.115E-03 0.3012590658 0.0108229260 7931.7798
245 -154.2445229226 0.116E-03 0.3013175263 0.0108235603 7972.8688
250 -154.2444997580 0.115E-03 0.3012250544 0.0108180896 8021.2148
251 -154.2445011430 0.115E-03 0.3012305344 0.0108184721 8030.8448
252 -154.2445016816 0.114E-03 0.3012400263 0.0108183813 8046.2388
253 -154.2444967633 0.114E-03 0.3011999087 0.0108178369 8080.6840
255 -154.2444939813 0.113E-03 0.3011689124 0.0108178029 8081.9892
258 -154.2444916234 0.112E-03 0.3011488652 0.0108175051 8155.6998
264 -154.2444798628 0.108E-03 0.3011307492 0.0108138607 8207.6098
265 -154.2444809669 0.108E-03 0.3011409579 0.0108138877 8262.5005
267 -154.2444884564 0.107E-03 0.3011839467 0.0108152460 8263.5675
270 -154.2444895133 0.106E-03 0.3011894501 0.0108154329 8266.2433
275 -154.2445161226 0.105E-03 0.3013389420 0.0108204054 8291.7801
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 29.494640 GB ] [ VIRT MEM : 34.843613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60537.423593 s ] [ CPU TIME: 4186973.553582 s ] <<<<< ..
* Number of generators 5713587
.. >>>>> [ RES MEM : 29.494640 GB ] [ VIRT MEM : 34.843613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60537.435971 s ] [ CPU TIME: 4186973.565876 s ] <<<<< ..
* Number of selectors 5713587
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5937959
* Number of fragmented tasks 5449
* Number of threads for PT2 72
* Memory (Gb) 33.13894666541368
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1823116792 0.608E-03 0.3117953725 0.0115730383 914.3536
4 -154.1823879421 0.464E-03 0.3120172860 0.0115830217 1176.4454
5 -154.1817593149 0.728E-03 0.3096691384 0.0114307832 1214.3485
6 -154.1818869397 0.557E-03 0.3096674896 0.0114742567 1380.9154
7 -154.1824559920 0.782E-03 0.3131135571 0.0115666679 1441.0244
8 -154.1825805718 0.677E-03 0.3139201064 0.0115817851 1584.6515
9 -154.1828819107 0.657E-03 0.3156326240 0.0116342404 1708.4634
10 -154.1830739147 0.654E-03 0.3164718670 0.0116762941 1752.6595
11 -154.1833074233 0.625E-03 0.3173791938 0.0117294795 1784.0722
12 -154.1831784517 0.551E-03 0.3166847373 0.0117065293 1830.4385
13 -154.1830649347 0.500E-03 0.3161751692 0.0116808148 1861.3754
14 -154.1828338779 0.511E-03 0.3150290272 0.0116336922 1928.2274
17 -154.1829528385 0.479E-03 0.3155429299 0.0116610573 1992.0651
18 -154.1826113259 0.548E-03 0.3138109141 0.0115921939 2049.9354
19 -154.1825304968 0.524E-03 0.3133316920 0.0115775684 2093.7514
20 -154.1827704452 0.570E-03 0.3145296394 0.0116272434 2153.3161
22 -154.1826801602 0.515E-03 0.3141292645 0.0116063089 2164.8436
23 -154.1825901387 0.500E-03 0.3136308549 0.0115911015 2220.0010
24 -154.1825848641 0.479E-03 0.3134419308 0.0115954918 2271.1393
26 -154.1826470068 0.451E-03 0.3136381098 0.0116131094 2276.8584
27 -154.1825532659 0.444E-03 0.3132310677 0.0115930447 2326.7766
28 -154.1825148825 0.427E-03 0.3130246786 0.0115846896 2422.0469
29 -154.1826001733 0.408E-03 0.3133517826 0.0116061774 2452.9126
30 -154.1825432863 0.406E-03 0.3128895962 0.0116008227 2504.1873
32 -154.1823883378 0.404E-03 0.3121040261 0.0115706321 2547.7189
33 -154.1825214023 0.415E-03 0.3126358916 0.0116020312 2557.1105
34 -154.1824230998 0.412E-03 0.3121470816 0.0115813758 2602.6574
35 -154.1823373964 0.410E-03 0.3117222496 0.0115637554 2658.0154
37 -154.1823697317 0.398E-03 0.3117616339 0.0115736639 2704.1033
39 -154.1824368339 0.379E-03 0.3120498506 0.0115893199 2728.4367
41 -154.1823561755 0.373E-03 0.3116664466 0.0115711390 2751.2457
42 -154.1823863546 0.365E-03 0.3117397235 0.0115795966 2758.9944
43 -154.1823435730 0.359E-03 0.3115003519 0.0115721624 2789.2066
45 -154.1823642273 0.347E-03 0.3117033549 0.0115728208 2810.0905
47 -154.1822934346 0.336E-03 0.3112876193 0.0115601656 2815.2062
48 -154.1823613099 0.335E-03 0.3116750330 0.0115719057 2840.7204
49 -154.1823783225 0.329E-03 0.3118026300 0.0115733935 2877.7844
51 -154.1823368156 0.320E-03 0.3114572397 0.0115694942 2881.5556
53 -154.1822759032 0.318E-03 0.3111297369 0.0115581367 2893.8495
54 -154.1822417027 0.314E-03 0.3109195208 0.0115522820 2963.4505
58 -154.1822276365 0.301E-03 0.3107370118 0.0115529665 2971.2717
60 -154.1821323566 0.294E-03 0.3102425993 0.0115342506 2979.3092
63 -154.1822130462 0.284E-03 0.3106137835 0.0115519115 3049.0915
71 -154.1821960721 0.261E-03 0.3106769366 0.0115431950 3107.5709
76 -154.1821756569 0.251E-03 0.3104192402 0.0115442138 3112.9519
77 -154.1821937485 0.248E-03 0.3105529905 0.0115466184 3139.1466
80 -154.1821920193 0.237E-03 0.3105822014 0.0115451555 3157.7347
82 -154.1822193242 0.232E-03 0.3107347604 0.0115502047 3181.8785
83 -154.1822417907 0.231E-03 0.3108572125 0.0115543322 3199.2304
84 -154.1821766674 0.231E-03 0.3104653563 0.0115432264 3216.1345
85 -154.1821646294 0.229E-03 0.3104028640 0.0115406570 3228.6356
87 -154.1821535780 0.222E-03 0.3103725772 0.0115379752 3259.3214
91 -154.1822646482 0.223E-03 0.3108846367 0.0115627790 3267.1145
93 -154.1822843954 0.219E-03 0.3109370518 0.0115687222 3278.3372
96 -154.1822757585 0.214E-03 0.3109094230 0.0115663767 3285.6384
98 -154.1822391564 0.211E-03 0.3107475562 0.0115581509 3353.9980
104 -154.1821969080 0.207E-03 0.3105080061 0.0115507718 3363.6626
105 -154.1821971774 0.205E-03 0.3104933497 0.0115516700 3384.0126
110 -154.1822061348 0.199E-03 0.3105964678 0.0115523167 3415.0469
112 -154.1821829027 0.196E-03 0.3104959363 0.0115470222 3417.6728
114 -154.1822415395 0.198E-03 0.3108242653 0.0115582277 3471.7069
120 -154.1823451802 0.201E-03 0.3113445955 0.0115796600 3490.9825
123 -154.1823467927 0.194E-03 0.3113474378 0.0115796782 3505.1616
125 -154.1823749156 0.195E-03 0.3114738032 0.0115862356 3553.3727
128 -154.1823606974 0.190E-03 0.3114042182 0.0115834310 3573.7433
129 -154.1823927436 0.191E-03 0.3115836502 0.0115891684 3595.2841
135 -154.1824103703 0.184E-03 0.3116592304 0.0115933828 3602.0456
136 -154.1824059084 0.183E-03 0.3116656296 0.0115916083 3611.3628
137 -154.1823976602 0.182E-03 0.3116211005 0.0115899868 3639.6684
138 -154.1823595250 0.184E-03 0.3114310668 0.0115822822 3655.2873
141 -154.1823607420 0.181E-03 0.3114078099 0.0115831903 3705.5714
143 -154.1823490182 0.179E-03 0.3113621805 0.0115804544 3707.4357
146 -154.1824315422 0.180E-03 0.3118373637 0.0115951058 3754.7294
155 -154.1824464099 0.177E-03 0.3119374271 0.0115973313 3788.1594
156 -154.1824407270 0.176E-03 0.3119050102 0.0115962064 3795.5637
158 -154.1824602282 0.174E-03 0.3119886165 0.0116005457 3810.7210
159 -154.1824597775 0.173E-03 0.3119835698 0.0116005317 3819.0815
160 -154.1824480802 0.173E-03 0.3119145386 0.0115987086 3832.4170
163 -154.1824529574 0.171E-03 0.3119166082 0.0116005624 3854.2394
168 -154.1824815267 0.170E-03 0.3120789103 0.0116062944 3857.2445
169 -154.1824731647 0.169E-03 0.3120135979 0.0116052459 3858.9385
171 -154.1824786672 0.168E-03 0.3120435944 0.0116063875 3919.7883
175 -154.1824678965 0.165E-03 0.3119952425 0.0116042107 3964.8897
187 -154.1824227615 0.159E-03 0.3118183698 0.0115929382 3974.9465
188 -154.1824446890 0.159E-03 0.3119522392 0.0115967015 4009.0421
193 -154.1824455657 0.160E-03 0.3119424868 0.0115973977 4036.6994
194 -154.1824598222 0.160E-03 0.3120080558 0.0116005079 4046.7179
198 -154.1824348528 0.158E-03 0.3118639360 0.0115960560 4068.9914
203 -154.1824307567 0.155E-03 0.3118474679 0.0115948549 4079.2493
206 -154.1824241105 0.154E-03 0.3118025204 0.0115937557 4094.5714
212 -154.1824162467 0.151E-03 0.3117110826 0.0115940541 4104.3114
215 -154.1824570029 0.151E-03 0.3119403292 0.0116015154 4129.3300
216 -154.1824452334 0.151E-03 0.3118841433 0.0115990071 4133.1696
217 -154.1824504230 0.150E-03 0.3119176282 0.0115997325 4163.9694
221 -154.1824247798 0.147E-03 0.3117924082 0.0115942790 4188.4694
231 -154.1823947457 0.146E-03 0.3115712368 0.0115907074 4212.8834
232 -154.1823903345 0.145E-03 0.3115505948 0.0115897214 4224.4331
235 -154.1823915212 0.144E-03 0.3115690162 0.0115898570 4263.5824
244 -154.1824199141 0.141E-03 0.3116935692 0.0115958358 4268.2224
245 -154.1824141283 0.140E-03 0.3116573666 0.0115949375 4285.7341
247 -154.1823936567 0.138E-03 0.3115595569 0.0115905298 4292.6487
248 -154.1823954291 0.137E-03 0.3115598883 0.0115912232 4295.1694
255 -154.1823797663 0.134E-03 0.3114808662 0.0115880414 4310.0492
259 -154.1823812743 0.134E-03 0.3114693658 0.0115892635 4326.9195
261 -154.1824049188 0.133E-03 0.3116039087 0.0115936175 4329.3475
263 -154.1824089012 0.133E-03 0.3116208437 0.0115944590 4345.1614
266 -154.1824050800 0.132E-03 0.3116060532 0.0115935322 4384.7737
271 -154.1824104385 0.131E-03 0.3116279907 0.0115948563 4392.2811
272 -154.1824207089 0.131E-03 0.3116832148 0.0115968073 4396.2015
277 -154.1824149401 0.128E-03 0.3116508738 0.0115957299 4410.1231
281 -154.1824047474 0.127E-03 0.3115964474 0.0115936233 4426.8792
284 -154.1824035045 0.127E-03 0.3115773650 0.0115937523 4467.6124
294 -154.1824326745 0.123E-03 0.3117595398 0.0115987169 4474.3986
302 -154.1824457835 0.121E-03 0.3118064396 0.0116019873 4478.0546
307 -154.1824471664 0.120E-03 0.3118285335 0.0116015996 4513.4577
310 -154.1824531488 0.119E-03 0.3118513735 0.0116030098 4534.9532
316 -154.1824471982 0.118E-03 0.3118032288 0.0116024409 4541.5378
317 -154.1824485301 0.117E-03 0.3118073746 0.0116027469 4564.3413
318 -154.1824512880 0.117E-03 0.3118242786 0.0116031582 4584.4925
343 -154.1824654488 0.114E-03 0.3118974560 0.0116060401 4597.6055
347 -154.1824710965 0.114E-03 0.3119340780 0.0116071072 4614.3397
350 -154.1824702452 0.113E-03 0.3119437922 0.0116064809 4629.6738
352 -154.1824684515 0.112E-03 0.3119380016 0.0116059918 4633.4708
359 -154.1824790244 0.112E-03 0.3120063723 0.0116074737 4641.2449
360 -154.1824820945 0.112E-03 0.3120429851 0.0116075496 4649.4943
363 -154.1824702159 0.112E-03 0.3119769810 0.0116052854 4668.0412
========== ================= =========== =============== =============== =================
n_d = 36879711
Using pt2-matching weight in selection
# PT2 weight 0.9521176 1.050290
# Total weight 1.930496 1.050290
.. >>>>> [ RES MEM : 25.390663 GB ] [ VIRT MEM : 28.687149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65268.655627 s ] [ CPU TIME: 4521669.799858 s ] <<<<< ..
* Number of generators 25373493
.. >>>>> [ RES MEM : 25.390663 GB ] [ VIRT MEM : 28.687149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65268.708529 s ] [ CPU TIME: 4521669.852565 s ] <<<<< ..
* Number of selectors 25373493
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8610256 1.161406
# Total weight 1.745800 1.161406
* Correlation ratio 0.9136351446504908
Summary at N_det = 26077894
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.18870004 -154.12370750
# Excit. (au) 0.00000000 0.06499254
# Excit. (eV) 0.00000000 1.76853778
# PT2 -0.05584134 0.00010559 -0.05878988 0.00011278
# rPT2 -0.05524333 0.00010446 -0.05811510 0.00011149
#
# E+PT2 -154.24454138 0.00010559 -154.18249738 0.00011278
# E+rPT2 -154.24394337 0.00010446 -154.18182260 0.00011149
# Excit. (au) 0.00000000 0.00014933 0.06204400 0.00015450
# Excit. (eV) 0.00000000 0.00406354 1.68830388 0.00420409
# ============ ============================= =============================
N_det = 26077894
N_states = 2
N_sop = 686122
* State 1
< S^2 > = 1.999274530665453E-011
E = -154.188700041729
Variance = 0.301479397938174
PT norm = 0.104043377815620
PT2 = -5.584133783367119E-002
rPT2 = -5.524332746223828E-002
E+PT2 = -154.244541379563 +/- 1.055937556692929E-004
E+rPT2 = -154.243943369191 +/- 1.044629417687220E-004
* State 2
< S^2 > = 1.948819308310019E-012
E = -154.123707502010
Variance = 0.312108056357561
PT norm = 0.107754416635428
PT2 = -5.878987805217142E-002
rPT2 = -5.811510276268975E-002
E+PT2 = -154.182497380063 +/- 1.127803664096856E-004
E+rPT2 = -154.181822604773 +/- 1.114859020067418E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.499253971841767E-002 1.76853777700383
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.204399949991744E-002 1.68830387960537
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.212076441798331E-002 1.69039276023900
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.875558531355
Vee = 149.135277795273
Vecp = 0.000000000000000E+000
T = 154.101761087309
State 2
---------
Vnn = 99.4498196070447
Ven = -556.484979058277
Vee = 148.933035108566
Vecp = 0.000000000000000E+000
T = 153.978416840657
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0620 -154.25194732
-0.0676 -154.25243139
-0.0742 -154.25167023
-0.0825 -154.25179232
-0.0925 -154.25188031
-0.1097 -154.25173380
-0.1313 -154.25116622
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0633 -154.18834376 0.06360356 1.73074180
-0.0678 -154.18926902 0.06316236 1.71873608
-0.0742 -154.19086657 0.06080366 1.65455251
-0.0812 -154.19120397 0.06058835 1.64869362
-0.0900 -154.19077402 0.06110630 1.66278766
-0.1050 -154.19059316 0.06114064 1.66372229
-0.1275 -154.19025523 0.06091098 1.65747295
=========== =================== =================== ===================
* Number of unique beta determinants 2978242
* Number of unique alpha determinants 2978242
.. >>>>> [ RES MEM : 38.370052 GB ] [ VIRT MEM : 46.682346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81286.735699 s ] [ CPU TIME: 5628659.163232 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 62957713
* Number of threads for diagonalization 72
* Memory(Gb) 92.29304334148765
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1887000423 0.000000 0.217E-02 -154.1237075020 0.000000 0.195E-02
2 -154.1982429011 0.000001 0.358E-03 -154.1320593003 0.000000 0.307E-03
3 -154.1985603074 0.000000 0.343E-04 -154.1323140013 0.000000 0.272E-04
4 -154.1986167615 0.000000 0.324E-05 -154.1323602658 0.000000 0.300E-05
5 -154.1986243271 0.000000 0.941E-06 -154.1323678293 0.000000 0.134E-05
6 -154.1986262893 0.000000 0.168E-06 -154.1323717262 0.000000 0.381E-06
7 -154.1986267938 0.000000 0.379E-07 -154.1323726780 0.000000 0.605E-07
8 -154.1986269033 0.000000 0.754E-08 -154.1323728264 0.000000 0.148E-07
9 -154.1986269255 0.000000 0.163E-08 -154.1323728589 0.000000 0.305E-08
10 -154.1986269299 0.000000 0.350E-09 -154.1323728668 0.000000 0.824E-09
11 -154.1986269309 0.000000 0.867E-10 -154.1323728686 0.000000 0.169E-09
12 -154.1986269312 0.000000 0.232E-10 -154.1323728691 0.000000 0.294E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 104.983276 GB ] [ VIRT MEM : 118.920155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275600.341382 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 37.906242 GB ] [ VIRT MEM : 46.213104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275607.590043 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1986269311691
* S^2 of state 1 0.1004125846241227E-11
* Energy of state 2 -154.1323728690632
* S^2 of state 2 0.1857344979594869E-11
* Saved determinants 62957713
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8610256 1.161406
# Total weight 1.745384 1.161406
.. >>>>> [ RES MEM : 37.080948 GB ] [ VIRT MEM : 40.041805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276574.775293 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 61324099
.. >>>>> [ RES MEM : 37.080948 GB ] [ VIRT MEM : 40.041805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276574.911395 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 61324099
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1986269311691
* PT2 Energy denominator -154.1323728690632
.. >>>>> [ RES MEM : 58.352829 GB ] [ VIRT MEM : 61.369457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276638.429770 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 46006805
.. >>>>> [ RES MEM : 58.352829 GB ] [ VIRT MEM : 61.369457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276638.528304 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 46006805
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 46348653
* Number of fragmented tasks 9826
* Number of threads for PT2 72
* Memory (Gb) 42.90266656260938
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2468456332 0.562E-03 0.2658239563 0.0091488516 2177.2097
4 -154.2465465276 0.465E-03 0.2636609141 0.0091153274 2756.5411
5 -154.2462715208 0.491E-03 0.2631770251 0.0090290679 3012.2954
6 -154.2460912668 0.448E-03 0.2626251905 0.0089774968 3365.6352
7 -154.2458826621 0.434E-03 0.2614667507 0.0089372140 3885.5286
8 -154.2455651416 0.486E-03 0.2599778002 0.0088711016 4135.0108
9 -154.2454781975 0.454E-03 0.2596059696 0.0088495030 4563.5394
11 -154.2456680752 0.390E-03 0.2608095642 0.0088782602 4805.1757
12 -154.2455767186 0.373E-03 0.2601363488 0.0088680385 4920.4314
13 -154.2455366627 0.333E-03 0.2599552651 0.0088596952 4981.1778
14 -154.2453613474 0.356E-03 0.2590720522 0.0088226203 5313.8768
15 -154.2453577567 0.347E-03 0.2592069291 0.0088169876 5460.6881
16 -154.2452948860 0.330E-03 0.2588858598 0.0088031885 5464.5135
17 -154.2452288638 0.317E-03 0.2583334155 0.0087965198 5632.8678
18 -154.2454884639 0.345E-03 0.2597373820 0.0088454051 5787.5724
19 -154.2453535084 0.353E-03 0.2592208709 0.0088124460 6059.4996
20 -154.2452598442 0.348E-03 0.2586948378 0.0087958552 6257.9323
21 -154.2454032247 0.363E-03 0.2593955639 0.0088240025 6363.8617
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406 -154.2461540057 0.104E-03 0.2639452678 0.0089552613 18586.3141
407 -154.2461503574 0.104E-03 0.2639236557 0.0089546192 18617.5825
410 -154.2461450797 0.103E-03 0.2638871727 0.0089539094 18663.4985
415 -154.2461540108 0.103E-03 0.2639504016 0.0089551648 18669.0682
416 -154.2461525737 0.103E-03 0.2639370852 0.0089549987 18701.4606
418 -154.2461553170 0.102E-03 0.2639576148 0.0089553490 18720.8070
420 -154.2461575997 0.102E-03 0.2639687834 0.0089558156 18775.8426
422 -154.2461413572 0.102E-03 0.2638781324 0.0089528434 18790.5103
424 -154.2461367517 0.102E-03 0.2638513839 0.0089520245 18799.1045
425 -154.2461367076 0.101E-03 0.2638553023 0.0089519134 18850.4844
426 -154.2461355167 0.101E-03 0.2638512929 0.0089516111 18859.8241
429 -154.2461277040 0.100E-03 0.2638120786 0.0089499967 18860.9797
430 -154.2461194157 0.100E-03 0.2637670468 0.0089484530 18882.5471
431 -154.2461165658 0.100E-03 0.2637466108 0.0089480504 18886.4610
432 -154.2461090995 0.100E-03 0.2637064984 0.0089466559 18905.8409
433 -154.2461066042 0.100E-03 0.2636867867 0.0089463271 18933.2212
437 -154.2461147696 0.997E-04 0.2637505176 0.0089472771 18959.9685
439 -154.2461115374 0.993E-04 0.2637324790 0.0089466326 19004.9866
441 -154.2461104368 0.991E-04 0.2637215521 0.0089466136 19017.5131
442 -154.2461134122 0.989E-04 0.2637445135 0.0089469568 19066.9103
450 -154.2461220708 0.992E-04 0.2637937833 0.0089485908 19085.2751
452 -154.2461190548 0.988E-04 0.2637728102 0.0089481505 19109.5499
453 -154.2461186900 0.986E-04 0.2637748634 0.0089479783 19144.2491
454 -154.2461193235 0.984E-04 0.2637814494 0.0089480412 19171.6625
455 -154.2461081030 0.988E-04 0.2637158611 0.0089460704 19191.0938
457 -154.2460977092 0.977E-04 0.2636582870 0.0089442223 19197.1793
460 -154.2460983263 0.974E-04 0.2636585683 0.0089443311 19209.4040
462 -154.2460973302 0.970E-04 0.2636440194 0.0089443998 19215.6616
463 -154.2460968079 0.968E-04 0.2636399982 0.0089443627 19227.6985
467 -154.2460951779 0.961E-04 0.2636423001 0.0089438491 19249.1206
473 -154.2460807498 0.953E-04 0.2635600397 0.0089413057 19384.8506
479 -154.2460732786 0.946E-04 0.2635183002 0.0089399638 19445.2798
480 -154.2460740887 0.944E-04 0.2635236970 0.0089400683 19563.1019
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 55.796555 GB ] [ VIRT MEM : 64.058941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296404.705906 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 15436454
.. >>>>> [ RES MEM : 55.796555 GB ] [ VIRT MEM : 64.058941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296404.739250 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 15436454
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 15663431
* Number of fragmented tasks 5614
* Number of threads for PT2 72
* Memory (Gb) 41.39143341995776
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1837314400 0.315E-02 0.2769152391 0.0099999825 1931.8981
4 -154.1844414682 0.231E-02 0.2825794376 0.0100679192 2158.7790
5 -154.1843764925 0.176E-02 0.2826848134 0.0100362239 2526.3439
6 -154.1838545477 0.151E-02 0.2796443924 0.0099433347 2850.8568
7 -154.1845476292 0.152E-02 0.2834379503 0.0100710399 3042.6207
8 -154.1844838451 0.130E-02 0.2827637452 0.0100740099 3396.5268
9 -154.1843835663 0.117E-02 0.2822806639 0.0100483095 3556.8591
10 -154.1838986618 0.118E-02 0.2798604405 0.0099466922 3563.1120
11 -154.1838931418 0.107E-02 0.2798512219 0.0099451505 3664.5390
12 -154.1841393837 0.100E-02 0.2809738397 0.0099994132 3799.0161
13 -154.1840478376 0.918E-03 0.2802522709 0.0099902528 3811.8070
14 -154.1840615517 0.854E-03 0.2803074019 0.0099947011 4007.9570
15 -154.1837996355 0.838E-03 0.2789882615 0.0099412873 4130.3059
18 -154.1832103231 0.758E-03 0.2757273467 0.0098322909 4204.7131
19 -154.1834998725 0.787E-03 0.2773143361 0.0098868678 4330.6136
20 -154.1835323084 0.747E-03 0.2774893867 0.0098930655 4582.6926
21 -154.1835753980 0.707E-03 0.2777738405 0.0099010290 4656.8000
24 -154.1832908762 0.621E-03 0.2760866238 0.0098495129 4811.5359
26 -154.1834321131 0.628E-03 0.2766908759 0.0098837389 4827.6504
27 -154.1833460887 0.610E-03 0.2761871958 0.0098696745 5055.2402
28 -154.1833235445 0.588E-03 0.2760671227 0.0098657413 5102.2599
29 -154.1832897044 0.568E-03 0.2758317405 0.0098607725 5271.4200
30 -154.1833549572 0.553E-03 0.2762760139 0.0098704802 5386.0646
32 -154.1832564885 0.520E-03 0.2757208701 0.0098519920 5586.8131
33 -154.1833395692 0.508E-03 0.2762021818 0.0098670497 5611.5635
34 -154.1833129968 0.493E-03 0.2761806648 0.0098593217 5644.8169
35 -154.1833039028 0.479E-03 0.2761434940 0.0098568439 5762.2922
36 -154.1834203192 0.477E-03 0.2768057207 0.0098771462 5790.3011
38 -154.1832935284 0.457E-03 0.2760795761 0.0098539969 5832.2431
39 -154.1832713146 0.446E-03 0.2760521970 0.0098470840 5836.6410
41 -154.1831839936 0.441E-03 0.2757044879 0.0098257826 6022.7124
44 -154.1832131552 0.419E-03 0.2759388420 0.0098285153 6087.0287
45 -154.1832728557 0.414E-03 0.2763321617 0.0098374145 6091.1972
47 -154.1832038811 0.395E-03 0.2759388794 0.0098248124 6161.6040
48 -154.1830914558 0.397E-03 0.2752907743 0.0098046111 6173.3331
49 -154.1830171082 0.395E-03 0.2748665985 0.0097905976 6188.7495
50 -154.1830743669 0.391E-03 0.2751947326 0.0098008891 6267.1639
51 -154.1830349348 0.385E-03 0.2750400844 0.0097914258 6321.6439
54 -154.1831971669 0.379E-03 0.2761149875 0.0098174213 6365.0540
55 -154.1831940067 0.372E-03 0.2760160757 0.0098194348 6430.1890
59 -154.1831784411 0.356E-03 0.2760318136 0.0098131521 6434.0188
60 -154.1832055350 0.351E-03 0.2761454629 0.0098194295 6476.8780
61 -154.1831961514 0.344E-03 0.2760635416 0.0098181072 6503.0081
62 -154.1832025947 0.338E-03 0.2760321721 0.0098215366 6529.1050
63 -154.1831499553 0.337E-03 0.2757197802 0.0098120036 6532.0470
64 -154.1831128866 0.334E-03 0.2755078804 0.0098055393 6538.9616
67 -154.1831647440 0.322E-03 0.2757824280 0.0098155173 6586.0391
68 -154.1832959088 0.343E-03 0.2764656414 0.0098407370 6589.2149
69 -154.1832308779 0.344E-03 0.2761118454 0.0098283358 6609.3337
70 -154.1832178823 0.340E-03 0.2760131787 0.0098267565 6677.4324
71 -154.1831636108 0.339E-03 0.2757365360 0.0098161228 6686.1130
74 -154.1832519787 0.330E-03 0.2762675914 0.0098307159 6737.6278
75 -154.1832592845 0.325E-03 0.2762913106 0.0098323195 6771.6470
76 -154.1833030622 0.324E-03 0.2765114207 0.0098409722 6792.9420
77 -154.1833098736 0.320E-03 0.2765638789 0.0098419461 6818.4787
78 -154.1833685171 0.321E-03 0.2768522842 0.0098538903 6837.8010
80 -154.1833521263 0.313E-03 0.2768009004 0.0098496938 6896.5114
81 -154.1833309695 0.310E-03 0.2766572265 0.0098466944 6918.1406
84 -154.1833322746 0.299E-03 0.2766415779 0.0098480870 6960.6192
85 -154.1833365532 0.296E-03 0.2766961763 0.0098477809 7003.6230
87 -154.1833365535 0.289E-03 0.2766791636 0.0098485702 7046.3332
89 -154.1833613465 0.286E-03 0.2768307096 0.0098525164 7116.2531
92 -154.1833048298 0.277E-03 0.2764540640 0.0098443211 7129.7783
93 -154.1833449837 0.277E-03 0.2766400002 0.0098528161 7167.8036
95 -154.1833679292 0.279E-03 0.2767487619 0.0098573230 7181.2154
96 -154.1833902220 0.277E-03 0.2768674142 0.0098616475 7201.1222
97 -154.1833555491 0.276E-03 0.2766550231 0.0098557815 7264.1950
103 -154.1832656125 0.271E-03 0.2761544464 0.0098389424 7303.0723
104 -154.1833142751 0.273E-03 0.2763828025 0.0098494220 7336.3714
105 -154.1833404974 0.272E-03 0.2764935589 0.0098553799 7386.9581
106 -154.1833032587 0.272E-03 0.2762982638 0.0098480003 7389.6679
109 -154.1833085277 0.262E-03 0.2763513519 0.0098484234 7419.4260
110 -154.1832800407 0.262E-03 0.2761578265 0.0098446740 7434.1600
111 -154.1832819279 0.259E-03 0.2761913881 0.0098443186 7474.2640
112 -154.1832864249 0.257E-03 0.2761957784 0.0098456142 7484.1271
114 -154.1832969328 0.256E-03 0.2762525445 0.0098476285 7536.4529
118 -154.1832541807 0.251E-03 0.2759623859 0.0098412796 7550.1273
120 -154.1832516978 0.248E-03 0.2758928082 0.0098428646 7606.4882
121 -154.1832634773 0.247E-03 0.2759205807 0.0098461567 7609.5463
122 -154.1832467994 0.245E-03 0.2758394078 0.0098426622 7638.8660
123 -154.1832813651 0.243E-03 0.2760610111 0.0098482827 7682.3131
125 -154.1832624726 0.240E-03 0.2759628357 0.0098444750 7756.6300
126 -154.1832418058 0.239E-03 0.2758540545 0.0098404852 7760.1794
127 -154.1832491199 0.237E-03 0.2758953657 0.0098418190 7767.8625
128 -154.1833075716 0.243E-03 0.2761702696 0.0098540670 7821.3931
131 -154.1832902232 0.241E-03 0.2761194527 0.0098494995 7864.3070
136 -154.1833141676 0.234E-03 0.2761981567 0.0098559435 7900.3387
137 -154.1832792268 0.234E-03 0.2760109167 0.0098492901 7931.6816
138 -154.1832759082 0.232E-03 0.2759910155 0.0098486526 8009.7931
142 -154.1833546164 0.230E-03 0.2764886091 0.0098613113 8029.4674
144 -154.1833913233 0.228E-03 0.2767099579 0.0098674629 8064.9134
148 -154.1833766608 0.223E-03 0.2765864168 0.0098665067 8164.5692
151 -154.1834206747 0.219E-03 0.2767928125 0.0098760095 8175.6892
152 -154.1834261012 0.217E-03 0.2768253080 0.0098769612 8189.9170
153 -154.1834408192 0.216E-03 0.2768788128 0.0098805348 8210.2470
154 -154.1834791198 0.218E-03 0.2770817932 0.0098882098 8250.8486
155 -154.1834980821 0.218E-03 0.2772085557 0.0098910277 8282.6184
156 -154.1834790020 0.217E-03 0.2771012231 0.0098874156 8331.8621
160 -154.1835056428 0.214E-03 0.2772669198 0.0098918107 8336.8327
161 -154.1834860097 0.213E-03 0.2771435227 0.0098885795 8349.4961
162 -154.1834934443 0.212E-03 0.2771718359 0.0098903174 8378.0555
163 -154.1834784702 0.211E-03 0.2771071245 0.0098869538 8413.8773
165 -154.1834729845 0.210E-03 0.2770730853 0.0098859883 8465.9807
171 -154.1835461794 0.210E-03 0.2774484979 0.0099007975 8469.8174
172 -154.1835491781 0.209E-03 0.2774732126 0.0099009669 8503.2297
173 -154.1835266540 0.209E-03 0.2773588504 0.0098964569 8510.5990
174 -154.1835290331 0.208E-03 0.2773849534 0.0098966069 8571.7152
175 -154.1835483465 0.207E-03 0.2774843621 0.0099003621 8612.5881
176 -154.1835394867 0.206E-03 0.2774355148 0.0098985451 8620.3655
177 -154.1835654190 0.207E-03 0.2775684271 0.0099037994 8639.2156
181 -154.1835730834 0.203E-03 0.2776419167 0.0099045996 8645.6060
182 -154.1835541762 0.203E-03 0.2775359719 0.0099009760 8698.4620
186 -154.1835440507 0.200E-03 0.2774700986 0.0098992511 8705.4917
188 -154.1835585496 0.198E-03 0.2775284472 0.0099027135 8759.6496
190 -154.1835850494 0.197E-03 0.2776507447 0.0099084688 8767.8750
191 -154.1835799647 0.196E-03 0.2776364878 0.0099071031 8796.3325
193 -154.1836111402 0.195E-03 0.2778201894 0.0099126021 8831.0081
194 -154.1835903418 0.195E-03 0.2777279452 0.0099081496 8860.8392
197 -154.1835959637 0.194E-03 0.2777161898 0.0099103242 8871.4059
198 -154.1835962635 0.193E-03 0.2777262910 0.0099101286 8896.3976
201 -154.1836357775 0.192E-03 0.2779660410 0.0099166573 8934.3640
207 -154.1836038740 0.187E-03 0.2778235882 0.0099091727 8969.1072
212 -154.1836164308 0.184E-03 0.2778686577 0.0099121504 8970.6112
214 -154.1836337884 0.182E-03 0.2779522780 0.0099157128 9029.3449
216 -154.1836157336 0.181E-03 0.2778565212 0.0099121213 9043.2580
217 -154.1836213466 0.180E-03 0.2779078396 0.0099124855 9079.6169
221 -154.1836240326 0.178E-03 0.2779071487 0.0099133274 9093.2746
224 -154.1836375070 0.177E-03 0.2779627950 0.0099167526 9100.0243
226 -154.1836380670 0.176E-03 0.2779508084 0.0099173213 9131.9890
227 -154.1836575703 0.175E-03 0.2780984680 0.0099197238 9147.3571
228 -154.1836621640 0.174E-03 0.2781218928 0.0099205332 9193.2561
230 -154.1836612159 0.173E-03 0.2781121977 0.0099207470 9200.7723
232 -154.1836491060 0.172E-03 0.2780691006 0.0099177703 9246.0087
234 -154.1836445729 0.171E-03 0.2780548953 0.0099165880 9263.5720
239 -154.1836152661 0.169E-03 0.2778897309 0.0099111626 9298.1161
247 -154.1836744452 0.168E-03 0.2782265387 0.0099218733 9350.0121
248 -154.1836721973 0.167E-03 0.2782107771 0.0099215327 9372.7002
251 -154.1836390513 0.167E-03 0.2780246097 0.0099154871 9394.1930
253 -154.1836525527 0.166E-03 0.2780975109 0.0099181924 9406.9094
254 -154.1836458217 0.165E-03 0.2780581012 0.0099170326 9430.0650
255 -154.1836367937 0.165E-03 0.2780080613 0.0099154087 9453.4780
258 -154.1836618491 0.165E-03 0.2781221379 0.0099209776 9456.4623
259 -154.1836450470 0.165E-03 0.2780265648 0.0099178878 9498.1088
264 -154.1836366411 0.163E-03 0.2780029010 0.0099156566 9585.0785
270 -154.1836790027 0.160E-03 0.2782576335 0.0099229104 9607.9256
275 -154.1836709933 0.157E-03 0.2782149934 0.0099216361 9611.3555
277 -154.1836592803 0.156E-03 0.2781492308 0.0099195860 9619.7050
279 -154.1836458090 0.156E-03 0.2780836181 0.0099167036 9648.0410
280 -154.1836540632 0.155E-03 0.2781300617 0.0099181656 9659.7532
281 -154.1836449959 0.155E-03 0.2781001165 0.0099159215 9712.4471
288 -154.1836379080 0.155E-03 0.2781174726 0.0099124249 9740.7232
290 -154.1836480493 0.155E-03 0.2781720299 0.0099144260 9754.5210
294 -154.1836490767 0.153E-03 0.2781760009 0.0099146526 9772.7281
297 -154.1836457964 0.153E-03 0.2781685166 0.0099138278 9836.9992
306 -154.1836500341 0.150E-03 0.2781974300 0.0099141756 9892.7607
308 -154.1836711576 0.150E-03 0.2783229509 0.0099177335 9901.0117
311 -154.1836666034 0.150E-03 0.2783062146 0.0099165310 9923.0226
316 -154.1836664017 0.148E-03 0.2783213072 0.0099160921 9983.9190
317 -154.1836738697 0.148E-03 0.2783618471 0.0099174513 10001.7312
322 -154.1836647263 0.146E-03 0.2783180765 0.0099155400 10031.0057
329 -154.1836654917 0.143E-03 0.2783362215 0.0099154318 10050.3419
331 -154.1836651128 0.141E-03 0.2783510751 0.0099149704 10085.2378
342 -154.1836628715 0.137E-03 0.2783388628 0.0099145722 10110.4480
344 -154.1836643509 0.136E-03 0.2783435013 0.0099149745 10135.7160
346 -154.1836572600 0.136E-03 0.2782925591 0.0099139731 10182.2786
350 -154.1836547475 0.135E-03 0.2782854258 0.0099132198 10197.3870
352 -154.1836541962 0.134E-03 0.2782691404 0.0099134840 10220.1731
359 -154.1836246421 0.133E-03 0.2781448457 0.0099067523 10224.0111
361 -154.1836353628 0.132E-03 0.2782058814 0.0099086837 10293.9314
372 -154.1835982680 0.131E-03 0.2780188436 0.0099011235 10359.5501
379 -154.1835657491 0.129E-03 0.2778441578 0.0098949193 10365.6401
380 -154.1835622757 0.129E-03 0.2778262944 0.0098942590 10413.2095
384 -154.1835607397 0.126E-03 0.2778116425 0.0098941066 10436.8111
386 -154.1835664930 0.126E-03 0.2778497527 0.0098950185 10444.0734
394 -154.1835840359 0.125E-03 0.2779752959 0.0098973333 10508.9382
403 -154.1835741368 0.125E-03 0.2779116596 0.0098957490 10531.4371
404 -154.1835875384 0.125E-03 0.2779781573 0.0098984956 10542.1846
406 -154.1836068615 0.125E-03 0.2780898426 0.0099017995 10573.4861
418 -154.1835686113 0.123E-03 0.2778811909 0.0098946556 10623.3721
423 -154.1835645446 0.122E-03 0.2778698349 0.0098935761 10675.3803
430 -154.1835700329 0.120E-03 0.2779120432 0.0098943923 10676.5053
432 -154.1835612610 0.120E-03 0.2778594708 0.0098928706 10693.5410
437 -154.1835707263 0.118E-03 0.2778789727 0.0098956012 10696.8112
440 -154.1835579845 0.118E-03 0.2778084374 0.0098931603 10720.3248
444 -154.1835748988 0.118E-03 0.2779063854 0.0098962329 10730.3080
452 -154.1835479461 0.117E-03 0.2777541089 0.0098912824 10746.7631
454 -154.1835438605 0.116E-03 0.2777378321 0.0098903349 10761.2745
459 -154.1835418423 0.115E-03 0.2777236608 0.0098902865 10782.8853
461 -154.1835384841 0.115E-03 0.2776992313 0.0098898294 10802.6150
462 -154.1835344755 0.115E-03 0.2776775908 0.0098890765 10844.8265
479 -154.1835218318 0.111E-03 0.2776072283 0.0098868409 10877.3950
482 -154.1835340647 0.111E-03 0.2776842449 0.0098887526 10927.0420
490 -154.1835385344 0.111E-03 0.2777119736 0.0098893958 10939.5117
496 -154.1835662942 0.110E-03 0.2778774048 0.0098941289 10951.3454
502 -154.1835726004 0.109E-03 0.2779158943 0.0098951353 10960.9067
513 -154.1835755254 0.107E-03 0.2779168129 0.0098960965 10970.5928
514 -154.1835899494 0.107E-03 0.2780002011 0.0098986264 10973.3118
516 -154.1835937618 0.107E-03 0.2780251511 0.0098991855 10975.4067
518 -154.1835926362 0.107E-03 0.2780163427 0.0098990946 11019.9029
525 -154.1835768314 0.106E-03 0.2779341737 0.0098959771 11039.5664
531 -154.1835835241 0.103E-03 0.2779511725 0.0098979762 11085.7767
534 -154.1835777849 0.103E-03 0.2779153445 0.0098970439 11091.1096
542 -154.1835755144 0.102E-03 0.2779102935 0.0098963379 11098.7839
543 -154.1835716067 0.101E-03 0.2778861362 0.0098956765 11140.7164
544 -154.1835716086 0.101E-03 0.2778873956 0.0098956436 11142.3151
556 -154.1835779992 0.998E-04 0.2779207788 0.0098968035 11148.0320
559 -154.1835682798 0.995E-04 0.2778633637 0.0098950700 11161.1400
563 -154.1835719448 0.992E-04 0.2778797248 0.0098958874 11176.4874
565 -154.1835579089 0.993E-04 0.2777964786 0.0098933989 11179.2981
567 -154.1835595948 0.991E-04 0.2778034841 0.0098937933 11188.0083
========== ================= =========== =============== =============== =================
n_d = 89035651
Using pt2-matching weight in selection
# PT2 weight 0.8610256 1.161406
# Total weight 1.745384 1.161406
.. >>>>> [ RES MEM : 50.624546 GB ] [ VIRT MEM : 53.581264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307773.651534 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 61324099
.. >>>>> [ RES MEM : 50.624546 GB ] [ VIRT MEM : 53.581264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307773.781545 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 61324099
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7466218 1.339366
# Total weight 1.513476 1.339366
* Correlation ratio 0.9266822086124031
Summary at N_det = 62957713
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.19862693 -154.13237287
# Excit. (au) 0.00000000 0.06625406
# Excit. (eV) 0.00000000 1.80286556
# PT2 -0.04744321 0.00009263 -0.05118673 0.00009907
# rPT2 -0.04702288 0.00009181 -0.05068526 0.00009810
#
# E+PT2 -154.24607014 0.00009263 -154.18355959 0.00009907
# E+rPT2 -154.24564981 0.00009181 -154.18305813 0.00009810
# Excit. (au) 0.00000000 0.00013099 0.06251054 0.00013563
# Excit. (eV) 0.00000000 0.00356453 1.70099920 0.00369058
# ============ ============================= =============================
N_det = 62957713
N_states = 2
N_sop = 1633164
* State 1
< S^2 > = 1.004125846241227E-012
E = -154.198626931169
Variance = 0.263519015120498
PT norm = 9.454533289611775E-002
PT2 = -4.744320725615939E-002
rPT2 = -4.702287821322550E-002
E+PT2 = -154.246070138425 +/- 9.262677372367041E-005
E+rPT2 = -154.245649809382 +/- 9.180613520867480E-005
* State 2
< S^2 > = 1.857344979594869E-012
E = -154.132372869063
Variance = 0.277803484122920
PT norm = 9.946754907525920E-002
PT2 = -5.118672577144821E-002
rPT2 = -5.068525632108488E-002
E+PT2 = -154.183559594835 +/- 9.906970676524489E-005
E+rPT2 = -154.183058125384 +/- 9.809913420662784E-005
-----
Variational Energy difference (au | eV)
Delta E = 6.625406210588380E-002 1.80286556306106
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.251054359059498E-002 1.70099919590745
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.259168399802206E-002 1.70320713971759
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.882681869371
Vee = 149.112532113220
Vecp = 0.000000000000000E+000
T = 154.121703217938
State 2
---------
Vnn = 99.4498196070447
Ven = -556.486926423193
Vee = 148.909585785708
Vecp = 0.000000000000000E+000
T = 153.995148161377
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0552 -154.25541104
-0.0620 -154.25406178
-0.0676 -154.25368853
-0.0742 -154.25293117
-0.0825 -154.25266408
-0.0925 -154.25249475
-0.1097 -154.25219570
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0581 -154.19148665 0.06392439 1.73947190
-0.0633 -154.19039994 0.06366184 1.73232751
-0.0678 -154.19023004 0.06345849 1.72679404
-0.0742 -154.19080786 0.06212331 1.69046206
-0.0812 -154.19103773 0.06162634 1.67693890
-0.0900 -154.19078365 0.06171111 1.67924538
-0.1050 -154.19064242 0.06155328 1.67495083
=========== =================== =================== ===================
* Number of unique beta determinants 5537116
* Number of unique alpha determinants 5537116
.. >>>>> [ RES MEM : 83.070591 GB ] [ VIRT MEM : 95.724796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 401898.597680 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 151993367
* Number of threads for diagonalization 72
* Memory(Gb) 66.18482043221593
Using swap space to reduce RAM
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1986269313 0.000000 0.230E-02 -154.1323728686 0.000000 0.261E-02
2 -154.2089722651 0.000000 0.413E-03 -154.1439171437 0.000000 0.542E-03
3 -154.2093804236 0.000000 0.440E-04 -154.1443724736 0.000000 0.452E-04
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