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

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 23/01/2021 11:34:55
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.1.58:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001632 s ] [ CPU TIME: 0.181741 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002812 s ] [ CPU TIME: 0.248483 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005783 s ] [ CPU TIME: 0.417505 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007054 s ] [ CPU TIME: 0.490473 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012050 s ] [ CPU TIME: 0.759038 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020123 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014554 s ] [ CPU TIME: 0.914007 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019261 s ] [ CPU TIME: 1.176557 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023328 s ] [ CPU TIME: 1.401923 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020424 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026797 s ] [ CPU TIME: 1.630914 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020424 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027783 s ] [ CPU TIME: 1.698578 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021900 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100461 s ] [ CPU TIME: 5.347152 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022049 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122505 s ] [ CPU TIME: 6.823324 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145468 s ] [ CPU TIME: 8.392746 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022072 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162679 s ] [ CPU TIME: 9.594184 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 254.538990020752 MB
Number of AO integrals : 22021383
cpu time : 436.909135000000 s
wall time : 7.43839907646179 s ( x 58.7369850029374 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.260887 GB ] [ VIRT MEM : 5.412651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.500766 s ] [ CPU TIME: 439.128722 s ] <<<<< ..
Buffers : 73.84235 MB / core
5.882353 % in 6.47327303886414 s 335.234539031982 MB
94.11765 % in 8.77590298652649 s 351.897384643555 MB
Molecular integrals provided:
Size of MO map 351.722938537598 MB
Number of MO integrals: 18412378
cpu time : 600.253294000000 s
wall time : 10.5624520778656 s ( x 56.8289720582851 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.127708 GB ] [ VIRT MEM : 6.336937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.030914 s ] [ CPU TIME: 1039.012554 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.127708 GB ] [ VIRT MEM : 6.336937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.032429 s ] [ CPU TIME: 1039.117265 s ] <<<<< ..
* Number of determinants 2281
* Dimension of the psi arrays 100000
Read psi_coef 2281 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.129246 GB ] [ VIRT MEM : 6.336937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.047143 s ] [ CPU TIME: 1039.880440 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.129246 GB ] [ VIRT MEM : 6.336937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.047738 s ] [ CPU TIME: 1039.923237 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.132267 GB ] [ VIRT MEM : 6.339924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.071503 s ] [ CPU TIME: 1041.028246 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.132339 GB ] [ VIRT MEM : 6.339924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.094284 s ] [ CPU TIME: 1042.559473 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.132339 GB ] [ VIRT MEM : 6.339924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.094915 s ] [ CPU TIME: 1042.603120 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.132584 GB ] [ VIRT MEM : 6.342911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.096318 s ] [ CPU TIME: 1042.699591 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.145878 GB ] [ VIRT MEM : 6.360512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.099219 s ] [ CPU TIME: 1042.887614 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.145878 GB ] [ VIRT MEM : 6.360512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.099820 s ] [ CPU TIME: 1042.929650 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.145878 GB ] [ VIRT MEM : 6.360512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.101033 s ] [ CPU TIME: 1043.013380 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.145878 GB ] [ VIRT MEM : 6.360512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.101643 s ] [ CPU TIME: 1043.055834 s ] <<<<< ..
* Number of unique alpha determinants 1141
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.146614 GB ] [ VIRT MEM : 6.367996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.108194 s ] [ CPU TIME: 1043.488232 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.146614 GB ] [ VIRT MEM : 6.367996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.109494 s ] [ CPU TIME: 1043.578505 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.148350 GB ] [ VIRT MEM : 6.434216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.123908 s ] [ CPU TIME: 1044.524719 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.148350 GB ] [ VIRT MEM : 6.434216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.124557 s ] [ CPU TIME: 1044.569953 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.148350 GB ] [ VIRT MEM : 6.434216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.128923 s ] [ CPU TIME: 1044.874249 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.148350 GB ] [ VIRT MEM : 6.434216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.130338 s ] [ CPU TIME: 1044.972290 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.981559 s ] [ CPU TIME: 1152.084091 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.982167 s ] [ CPU TIME: 1152.123389 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.983091 s ] [ CPU TIME: 1152.184233 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.983904 s ] [ CPU TIME: 1152.237124 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.984166 s ] [ CPU TIME: 1152.253889 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.053139 GB ] [ VIRT MEM : 8.341450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.984792 s ] [ CPU TIME: 1152.295405 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.059078 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.005207 s ] [ CPU TIME: 1153.644908 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.059078 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.005752 s ] [ CPU TIME: 1153.681600 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.059479 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.006962 s ] [ CPU TIME: 1153.761973 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.059479 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.007962 s ] [ CPU TIME: 1153.829075 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.059479 GB ] [ VIRT MEM : 8.349846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.008984 s ] [ CPU TIME: 1153.897672 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.059723 GB ] [ VIRT MEM : 8.349850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.009735 s ] [ CPU TIME: 1153.948611 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.059723 GB ] [ VIRT MEM : 8.349850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.010552 s ] [ CPU TIME: 1154.003633 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.059723 GB ] [ VIRT MEM : 8.349850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.011081 s ] [ CPU TIME: 1154.039609 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.059723 GB ] [ VIRT MEM : 8.349850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.011340 s ] [ CPU TIME: 1154.056907 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2281
* Number of threads for diagonalization 72
* Memory(Gb) 0.6520338356494904E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6611009594 0.000000 0.129E-23 -153.5624341297 0.000000 0.460E-10
2 -153.6611009594 0.000000 0.308E-23 -153.5624341298 0.000000 0.799E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.063736 GB ] [ VIRT MEM : 8.366516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.080566 s ] [ CPU TIME: 1158.913807 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.063736 GB ] [ VIRT MEM : 8.366516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.081529 s ] [ CPU TIME: 1158.981681 s ] <<<<< ..
* Energy of state 1 -153.6611009593801
* S^2 of state 1 0.1369164855046516E-25
* Energy of state 2 -153.5624341297634
* S^2 of state 2 0.2245966794694961E-10
* Saved determinants 2281
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.188055 s ] [ CPU TIME: 1164.788333 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.283994
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.188950 s ] [ CPU TIME: 1164.852817 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.190537 s ] [ CPU TIME: 1164.966661 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.191230 s ] [ CPU TIME: 1165.015942 s ] <<<<< ..
* Number of generators 360
.. >>>>> [ RES MEM : 3.063965 GB ] [ VIRT MEM : 8.366947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.191505 s ] [ CPU TIME: 1165.036145 s ] <<<<< ..
* Number of selectors 360
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6611009593801
* PT2 Energy denominator -153.5624341297634
.. >>>>> [ RES MEM : 3.068489 GB ] [ VIRT MEM : 8.377419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.201615 s ] [ CPU TIME: 1165.759513 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.068489 GB ] [ VIRT MEM : 8.377419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.201894 s ] [ CPU TIME: 1165.780181 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 1
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4256967928260565E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 124
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 3.071018 GB ] [ VIRT MEM : 8.383152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.229908 s ] [ CPU TIME: 1167.131744 s ] <<<<< ..
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.071033 GB ] [ VIRT MEM : 8.383152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.632935 s ] [ CPU TIME: 1180.867814 s ] <<<<< ..
* Number of generators 360
.. >>>>> [ RES MEM : 3.071033 GB ] [ VIRT MEM : 8.383152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.633245 s ] [ CPU TIME: 1180.889962 s ] <<<<< ..
* Number of selectors 360
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 360
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258742630481720E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0345471235 0.187 1.3595276509 0.2147281501 1.7883
358 -154.1746724146 0.00 1.6119411196 0.2907939529 2.3823
========== ================= =========== =============== =============== =================
n_d = 3225
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.283994
.. >>>>> [ RES MEM : 3.107124 GB ] [ VIRT MEM : 8.415939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.038445 s ] [ CPU TIME: 1349.157767 s ] <<<<< ..
* Number of generators 360
.. >>>>> [ RES MEM : 3.107124 GB ] [ VIRT MEM : 8.415939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.038738 s ] [ CPU TIME: 1349.179944 s ] <<<<< ..
* Number of selectors 360
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.046487 0.9555780
# Total weight 1.046487 2.182535
* Correlation ratio 0.1171518864560739E-12
Summary at N_det = 2281
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.66110096 -153.56243413
# Excit. (au) 0.00000000 0.09866683
# Excit. (eV) 0.00000000 2.68486224
# PT2 -0.64907205 ************** -0.61223828 0.00000000
# rPT2 -0.48521130 ************** -0.47431140 0.00000000
#
# E+PT2 -154.31017301 ************** -154.17467241 0.00000000
# E+rPT2 -154.14631226 ************** -154.03674553 0.00000000
# Excit. (au) 0.00000000 ************** 0.13550060 **************
# Excit. (eV) 0.00000000 ************** 3.68716046 **************
# ============ ============================= =============================
N_det = 2281
N_states = 2
N_sop = 1141
* State 1
< S^2 > = 1.369164855046516E-026
E = -153.661100959380
Variance = 1.63952189673529
PT norm = 0.581128294377855
PT2 = -0.649072050973794
rPT2 = -0.485211297746493
E+PT2 = -154.310173010354 +/- 3.402823466385289E+038
E+rPT2 = -154.146312257127 +/- 2.543767502621503E+038
* State 2
< S^2 > = 2.245966794694961E-011
E = -153.562434129763
Variance = 1.61194111956305
PT norm = 0.539253143656180
PT2 = -0.612238284790365
rPT2 = -0.474311398340868
E+PT2 = -154.174672414554 +/- 0.000000000000000E+000
E+rPT2 = -154.036745528104 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 9.866682961666129E-002 2.68486223603933
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.135500595800090 3.68716045744979
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.109566729022305 2.98146372211665
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.107124 GB ] [ VIRT MEM : 8.415939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.042271 s ] [ CPU TIME: 1349.432767 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385717800406
Ven = -555.233425631925
Vee = 149.258739388106
Vecp = 0.000000000000000E+000
T = 153.475013504399
State 2
---------
Vnn = 98.8385717800406
Ven = -554.310431746148
Vee = 148.579703625410
Vecp = 0.000000000000000E+000
T = 153.329722210934
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.125317 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.066710 s ] [ CPU TIME: 1351.170973 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.125317 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.070308 s ] [ CPU TIME: 1351.415871 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.125317 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.073229 s ] [ CPU TIME: 1351.615309 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.125317 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.093485 s ] [ CPU TIME: 1353.022350 s ] <<<<< ..
* Number of unique alpha determinants 1741
* Number of unique beta determinants 1741
.. >>>>> [ RES MEM : 3.127514 GB ] [ VIRT MEM : 8.439400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.146550 s ] [ CPU TIME: 1356.833111 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5511
* Number of threads for diagonalization 72
* Memory(Gb) 0.1257646828889847E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6611427236 0.000032 0.108E+00 -153.5625447958 0.000090 0.830E-01
2 -153.7596669532 0.000152 0.429E-02 -153.6523054889 0.000090 0.150E-01
3 -153.7640414563 0.000031 0.186E-03 -153.6563344916 0.000025 0.500E-03
4 -153.7642527208 0.000007 0.130E-04 -153.6566782569 0.000062 0.142E-04
5 -153.7642664077 0.000001 0.191E-05 -153.6566888775 0.000022 0.187E-04
6 -153.7642686119 0.000000 0.102E-06 -153.6566898883 0.000001 0.119E-05
7 -153.7642687247 0.000000 0.313E-08 -153.6566901135 0.000000 0.405E-07
8 -153.7642687281 0.000000 0.769E-10 -153.6566901445 0.000000 0.347E-08
9 -153.7642687281 0.000000 0.229E-11 -153.6566901476 0.000000 0.226E-09
10 -153.7642687281 0.000000 0.770E-13 -153.6566901478 0.000000 0.159E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.139088 GB ] [ VIRT MEM : 8.445847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.908699 s ] [ CPU TIME: 1410.834331 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.139088 GB ] [ VIRT MEM : 8.445847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.909028 s ] [ CPU TIME: 1410.858745 s ] <<<<< ..
* Energy of state 1 -153.7642687281261
* S^2 of state 1 0.6077063825640457E-10
* Energy of state 2 -153.6566901478427
* S^2 of state 2 0.3535601118116229E-10
* Saved determinants 5511
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.046487 0.9555780
# Total weight 1.046487 1.999819
.. >>>>> [ RES MEM : 3.139088 GB ] [ VIRT MEM : 8.445847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.166614 s ] [ CPU TIME: 1424.738085 s ] <<<<< ..
* Number of generators 3911
.. >>>>> [ RES MEM : 3.139088 GB ] [ VIRT MEM : 8.445847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.166913 s ] [ CPU TIME: 1424.760074 s ] <<<<< ..
* Number of selectors 3911
* Number of comb teeth 44
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7642687281261
* PT2 Energy denominator -153.6566901478427
.. >>>>> [ RES MEM : 3.137333 GB ] [ VIRT MEM : 8.443378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.182633 s ] [ CPU TIME: 1425.872924 s ] <<<<< ..
* Number of generators 1241
.. >>>>> [ RES MEM : 3.137333 GB ] [ VIRT MEM : 8.443378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.182918 s ] [ CPU TIME: 1425.893746 s ] <<<<< ..
* Number of selectors 1241
* Number of comb teeth 34
* pt2_n_tasks_max 1
* Number of tasks 1241
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7796678718179464E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2509386052 0.300E-03 1.4551686518 0.1908434458 14.5792
538 -154.2510128250 0.00 1.4556934273 0.1908523194 14.6741
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.216930 GB ] [ VIRT MEM : 8.513775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.891807 s ] [ CPU TIME: 2468.901087 s ] <<<<< ..
* Number of generators 2676
.. >>>>> [ RES MEM : 3.216930 GB ] [ VIRT MEM : 8.513775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.892095 s ] [ CPU TIME: 2468.922528 s ] <<<<< ..
* Number of selectors 2676
* Number of comb teeth 51
* pt2_n_tasks_max 1
* Number of tasks 2676
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7803823247551918E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1245624701 0.581E-03 1.4283709560 0.1789888568 5.4308
========== ================= =========== =============== =============== =================
n_d = 7793
Using pt2-matching weight in selection
# PT2 weight 1.046487 0.9555780
# Total weight 1.046487 1.999819
.. >>>>> [ RES MEM : 3.216717 GB ] [ VIRT MEM : 8.509945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.004464 s ] [ CPU TIME: 2899.266999 s ] <<<<< ..
* Number of generators 3911
.. >>>>> [ RES MEM : 3.216717 GB ] [ VIRT MEM : 8.509945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.004796 s ] [ CPU TIME: 2899.292812 s ] <<<<< ..
* Number of selectors 3911
* Number of comb teeth 44
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.108488 0.9021294
# Total weight 1.108488 1.887962
* Correlation ratio 0.2015374662273650
Summary at N_det = 5511
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.76426873 -153.65669015
# Excit. (au) 0.00000000 0.10757858
# Excit. (eV) 0.00000000 2.92736342
# PT2 -0.48674410 0.00000000 -0.46828023 0.00016580
# rPT2 -0.40873590 0.00000000 -0.39713966 0.00014061
#
# E+PT2 -154.25101282 0.00000000 -154.12497038 0.00016580
# E+rPT2 -154.17300463 0.00000000 -154.05382981 0.00014061
# Excit. (au) 0.00000000 0.00000000 0.12604245 0.00016580
# Excit. (eV) 0.00000000 0.00000000 3.42979107 0.00451175
# ============ ============================= =============================
N_det = 5511
N_states = 2
N_sop = 1800
* State 1
< S^2 > = 6.077063825640457E-011
E = -153.764268728126
Variance = 1.45569342728364
PT norm = 0.436866477728165
PT2 = -0.486744096852730
rPT2 = -0.408735901957392
E+PT2 = -154.251012824979 +/- 0.000000000000000E+000
E+rPT2 = -154.173004630083 +/- 0.000000000000000E+000
* State 2
< S^2 > = 3.535601118116229E-011
E = -153.656690147843
Variance = 1.42970446500351
PT norm = 0.423240311429345
PT2 = -0.468280228180752
rPT2 = -0.397139662672572
E+PT2 = -154.124970376023 +/- 1.658036922004665E-004
E+rPT2 = -154.053829810515 +/- 1.406149959526882E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.107578580283359 2.92736341819929
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.126042448955338 3.42979107216552
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.119174819568173 3.24291328492586
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.404083530317
Vee = 149.154724721199
Vecp = 0.000000000000000E+000
T = 153.646518300951
State 2
---------
Vnn = 98.8385717800406
Ven = -554.239772600195
Vee = 148.336417551170
Vecp = 0.000000000000000E+000
T = 153.408093121142
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4852 -154.31566661
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4743 -154.14174861 0.17391800 4.73255167
=========== =================== =================== ===================
* Number of unique alpha determinants 3173
* Number of unique beta determinants 3173
.. >>>>> [ RES MEM : 3.218750 GB ] [ VIRT MEM : 8.513855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.129142 s ] [ CPU TIME: 2908.067671 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 13315
* Number of threads for diagonalization 72
* Memory(Gb) 0.2715650945901871E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.7642742289 0.000004 0.369E-01 -153.6567113471 0.000018 0.275E-01
2 -153.8291216801 0.000009 0.188E-02 -153.7075404821 0.000006 0.335E-02
3 -153.8300046241 0.000001 0.152E-03 -153.7083656388 0.000001 0.246E-03
4 -153.8300921506 0.000000 0.676E-05 -153.7085189734 0.000000 0.170E-04
5 -153.8300992109 0.000000 0.551E-06 -153.7085339260 0.000000 0.541E-06
6 -153.8300999823 0.000000 0.537E-07 -153.7085345342 0.000000 0.417E-07
7 -153.8301000592 0.000000 0.319E-08 -153.7085345622 0.000000 0.751E-08
8 -153.8301000635 0.000000 0.133E-09 -153.7085345638 0.000000 0.715E-09
9 -153.8301000637 0.000000 0.698E-11 -153.7085345640 0.000000 0.434E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.234062 GB ] [ VIRT MEM : 8.525780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.705978 s ] [ CPU TIME: 2949.399237 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.230213 GB ] [ VIRT MEM : 8.519817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.706959 s ] [ CPU TIME: 2949.470554 s ] <<<<< ..
* Energy of state 1 -153.8301000636573
* S^2 of state 1 0.2143305735142299E-10
* Energy of state 2 -153.7085345639662
* S^2 of state 2 0.1225591836594966E-09
* Saved determinants 13315
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.108488 0.9021294
# Total weight 1.108488 1.848338
.. >>>>> [ RES MEM : 3.230541 GB ] [ VIRT MEM : 8.519817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.156013 s ] [ CPU TIME: 2972.223454 s ] <<<<< ..
* Number of generators 11653
.. >>>>> [ RES MEM : 3.230541 GB ] [ VIRT MEM : 8.519817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.156339 s ] [ CPU TIME: 2972.247403 s ] <<<<< ..
* Number of selectors 11653
* Number of comb teeth 75
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.8301000636573
* PT2 Energy denominator -153.7085345639662
.. >>>>> [ RES MEM : 3.227432 GB ] [ VIRT MEM : 8.516659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.171621 s ] [ CPU TIME: 2973.342777 s ] <<<<< ..
* Number of generators 3780
.. >>>>> [ RES MEM : 3.227432 GB ] [ VIRT MEM : 8.516659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.171907 s ] [ CPU TIME: 2973.364134 s ] <<<<< ..
* Number of selectors 3780
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 3780
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1634655840694904
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2330456274 0.177E-02 1.3101681263 0.1424021460 19.3257
187 -154.2331156591 0.730E-05 1.3104498922 0.1424298839 20.3278
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.437218 GB ] [ VIRT MEM : 8.694614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.077359 s ] [ CPU TIME: 4444.879948 s ] <<<<< ..
* Number of generators 7890
.. >>>>> [ RES MEM : 3.437218 GB ] [ VIRT MEM : 8.694614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.077657 s ] [ CPU TIME: 4444.902057 s ] <<<<< ..
* Number of selectors 7890
* Number of comb teeth 73
* pt2_n_tasks_max 1
* Number of tasks 7890
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1636691179126501
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1128288413 0.494E-03 1.3160109910 0.1431022016 10.8325
========== ================= =========== =============== =============== =================
n_d = 18830
Using pt2-matching weight in selection
# PT2 weight 1.108488 0.9021294
# Total weight 1.108488 1.848338
.. >>>>> [ RES MEM : 3.439442 GB ] [ VIRT MEM : 8.694843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.807769 s ] [ CPU TIME: 5273.281842 s ] <<<<< ..
* Number of generators 11653
.. >>>>> [ RES MEM : 3.439442 GB ] [ VIRT MEM : 8.694843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.808079 s ] [ CPU TIME: 5273.304843 s ] <<<<< ..
* Number of selectors 11653
* Number of comb teeth 75
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.106454 0.9037880
# Total weight 1.106454 1.851736
* Correlation ratio 0.3238958826282173
Summary at N_det = 13315
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.83010006 -153.70853456
# Excit. (au) 0.00000000 0.12156550
# Excit. (eV) 0.00000000 3.30796703
# PT2 -0.40301591 0.00000589 -0.40354676 0.00016223
# rPT2 -0.35277074 0.00000515 -0.35309489 0.00014195
#
# E+PT2 -154.23311598 0.00000589 -154.11208133 0.00016223
# E+rPT2 -154.18287080 0.00000515 -154.06162945 0.00014195
# Excit. (au) 0.00000000 0.00000832 0.12103465 0.00016234
# Excit. (eV) 0.00000000 0.00022651 3.29352185 0.00441747
# ============ ============================= =============================
N_det = 13315
N_states = 2
N_sop = 2987
* State 1
< S^2 > = 2.143305735142299E-011
E = -153.830100063657
Variance = 1.31044830678148
PT norm = 0.377399134101491
PT2 = -0.403015914168227
rPT2 = -0.352770740112014
E+PT2 = -154.233115977825 +/- 5.886023155376853E-006
E+rPT2 = -154.182870803769 +/- 5.152195414228756E-006
* State 2
< S^2 > = 1.225591836594966E-010
E = -153.708534563966
Variance = 1.31300621649842
PT norm = 0.378001007681511
PT2 = -0.403546764647274
rPT2 = -0.353094885969776
E+PT2 = -154.112081328613 +/- 1.622322900522827E-004
E+rPT2 = -154.061629449936 +/- 1.419498233536718E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.121565499691087 3.30796702999298
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.121034649212040 3.29352184705039
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.121241353833341 3.29914656848820
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.429768930504
Vee = 149.059492896399
Vecp = 0.000000000000000E+000
T = 153.701604190408
State 2
---------
Vnn = 98.8385717800406
Ven = -554.211443064394
Vee = 148.193731819930
Vecp = 0.000000000000000E+000
T = 153.470604900457
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4087 -154.24506123
-0.4852 -154.28390356
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3971 -154.12415702 0.12090421 3.28997252
-0.4743 -154.13527206 0.14863150 4.04447079
=========== =================== =================== ===================
* Number of unique alpha determinants 6367
* Number of unique beta determinants 6367
.. >>>>> [ RES MEM : 3.438545 GB ] [ VIRT MEM : 8.691444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.079889 s ] [ CPU TIME: 5292.612447 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 32150
* Number of threads for diagonalization 72
* Memory(Gb) 0.6157112121582031E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8301026674 0.000002 0.334E-01 -153.7085427531 0.000006 0.262E-01
2 -153.9067929390 0.000004 0.311E-02 -153.7662132167 0.000006 0.306E-02
3 -153.9080609759 0.000001 0.161E-03 -153.7671377878 0.000001 0.203E-03
4 -153.9082321997 0.000000 0.767E-05 -153.7673007844 0.000000 0.121E-04
5 -153.9082435299 0.000000 0.378E-06 -153.7673153083 0.000000 0.493E-06
6 -153.9082441511 0.000000 0.338E-07 -153.7673159421 0.000000 0.261E-07
7 -153.9082442029 0.000000 0.204E-08 -153.7673159733 0.000000 0.116E-08
8 -153.9082442061 0.000000 0.696E-10 -153.7673159748 0.000000 0.663E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.478687 GB ] [ VIRT MEM : 9.090607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.603693 s ] [ CPU TIME: 5402.008241 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.465939 GB ] [ VIRT MEM : 9.068764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.605797 s ] [ CPU TIME: 5402.159990 s ] <<<<< ..
* Energy of state 1 -153.9082442061318
* S^2 of state 1 0.2141372098860417E-09
* Energy of state 2 -153.7673159748317
* S^2 of state 2 0.1255074854628764E-10
* Saved determinants 32150
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.106454 0.9037880
# Total weight 1.106454 1.834568
.. >>>>> [ RES MEM : 3.465954 GB ] [ VIRT MEM : 9.068764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.341798 s ] [ CPU TIME: 5436.825760 s ] <<<<< ..
* Number of generators 30271
.. >>>>> [ RES MEM : 3.465954 GB ] [ VIRT MEM : 9.068764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.342184 s ] [ CPU TIME: 5436.853705 s ] <<<<< ..
* Number of selectors 30271
* Number of comb teeth 97
* pt2_n_tasks_max 4
* PT2 Energy denominator -153.9082442061318
* PT2 Energy denominator -153.7673159748317
.. >>>>> [ RES MEM : 3.457973 GB ] [ VIRT MEM : 9.059540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.370442 s ] [ CPU TIME: 5438.854194 s ] <<<<< ..
* Number of generators 10380
.. >>>>> [ RES MEM : 3.457973 GB ] [ VIRT MEM : 9.059540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.370749 s ] [ CPU TIME: 5438.876816 s ] <<<<< ..
* Number of selectors 10380
* Number of comb teeth 87
* pt2_n_tasks_max 2
* Number of tasks 10678
* Number of fragmented tasks 298
* Number of threads for PT2 72
* Memory (Gb) 0.3698777355253696
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2243916885 0.126E-02 1.1226544286 0.1018833844 16.1105
27 -154.2240981959 0.949E-04 1.1194956362 0.1019007369 17.4208
29 -154.2241074756 0.108E-03 1.1193405523 0.1019127893 19.2442
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.799416 GB ] [ VIRT MEM : 9.338448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.746185 s ] [ CPU TIME: 6812.066505 s ] <<<<< ..
* Number of generators 19947
.. >>>>> [ RES MEM : 3.799416 GB ] [ VIRT MEM : 9.338448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.746514 s ] [ CPU TIME: 6812.090908 s ] <<<<< ..
* Number of selectors 19947
* Number of comb teeth 92
* pt2_n_tasks_max 2
* Number of tasks 20308
* Number of fragmented tasks 361
* Number of threads for PT2 72
* Memory (Gb) 0.3703508253768086
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1043256574 0.883E-03 1.1714951004 0.1106728864 10.8658
9 -154.1038883132 0.513E-03 1.1697010470 0.1105590537 12.9637
14 -154.1040156283 0.317E-03 1.1703858239 0.1105836494 15.1313
========== ================= =========== =============== =============== =================
n_d = 45466
Using pt2-matching weight in selection
# PT2 weight 1.106454 0.9037880
# Total weight 1.106454 1.834568
.. >>>>> [ RES MEM : 3.861366 GB ] [ VIRT MEM : 9.398651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.720750 s ] [ CPU TIME: 7946.550095 s ] <<<<< ..
* Number of generators 30271
.. >>>>> [ RES MEM : 3.861366 GB ] [ VIRT MEM : 9.398651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.721118 s ] [ CPU TIME: 7946.576752 s ] <<<<< ..
* Number of selectors 30271
* Number of comb teeth 97
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 0.9452209 1.057954
# Total weight 0.9452209 2.147503
* Correlation ratio 0.4629943550389494
Summary at N_det = 32150
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.90824421 -153.76731597
# Excit. (au) 0.00000000 0.14092823
# Excit. (eV) 0.00000000 3.83485400
# PT2 -0.31586327 0.00010754 -0.33669965 0.00031726
# rPT2 -0.28664997 0.00009759 -0.30317361 0.00028567
#
# E+PT2 -154.22410748 0.00010754 -154.10401563 0.00031726
# E+rPT2 -154.19489418 0.00009759 -154.07048958 0.00028567
# Excit. (au) 0.00000000 0.00015208 0.12009185 0.00033499
# Excit. (eV) 0.00000000 0.00413841 3.26786689 0.00911553
# ============ ============================= =============================
N_det = 32150
N_states = 2
N_sop = 5532
* State 1
< S^2 > = 2.141372098860417E-010
E = -153.908244206132
Variance = 1.11934055232239
PT norm = 0.319237825617938
PT2 = -0.315863269514546
rPT2 = -0.286649971377218
E+PT2 = -154.224107475646 +/- 1.075395111655675E-004
E+rPT2 = -154.194894177509 +/- 9.759348671628425E-005
* State 2
< S^2 > = 1.255074854628764E-011
E = -153.767315974832
Variance = 1.17038582391703
PT norm = 0.332541199623265
PT2 = -0.336699653468322
rPT2 = -0.303173609332367
E+PT2 = -154.104015628300 +/- 3.172588635961325E-004
E+rPT2 = -154.070489584164 +/- 2.856685885427374E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.140928231300109 3.83485399986525
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.120091847346332 3.26786689152845
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.124404593344963 3.38522273351041
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.437781665046
Vee = 148.938624748967
Vecp = 0.000000000000000E+000
T = 153.752340929907
State 2
---------
Vnn = 98.8385717800406
Ven = -554.073678961771
Vee = 147.968025709414
Vecp = 0.000000000000000E+000
T = 153.499765497485
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3528 -154.24701849
-0.4087 -154.24626001
-0.4852 -154.26670115
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3531 -154.12429748 0.12272101 3.33941012
-0.3971 -154.12423930 0.12202071 3.32035403
-0.4743 -154.13097899 0.13572217 3.69318972
=========== =================== =================== ===================
* Number of unique alpha determinants 13415
* Number of unique beta determinants 13415
.. >>>>> [ RES MEM : 3.878338 GB ] [ VIRT MEM : 9.416195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.479736 s ] [ CPU TIME: 8000.259258 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 77621
* Number of threads for diagonalization 72
* Memory(Gb) 0.1426957994699478
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9082472830 0.000002 0.305E-01 -153.7673208477 0.000004 0.285E-01
2 -153.9880421563 0.000003 0.231E-02 -153.8403027552 0.000004 0.259E-02
3 -153.9892313290 0.000001 0.148E-03 -153.8413727777 0.000001 0.181E-03
4 -153.9894016559 0.000000 0.676E-05 -153.8415473598 0.000000 0.784E-05
5 -153.9894129839 0.000000 0.307E-06 -153.8415593772 0.000000 0.306E-06
6 -153.9894135440 0.000000 0.213E-07 -153.8415598189 0.000000 0.187E-07
7 -153.9894135811 0.000000 0.131E-08 -153.8415598434 0.000000 0.801E-09
8 -153.9894135834 0.000000 0.658E-10 -153.8415598446 0.000000 0.468E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.952400 GB ] [ VIRT MEM : 9.529343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.530198 s ] [ CPU TIME: 8362.424012 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.921356 GB ] [ VIRT MEM : 9.476601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.534337 s ] [ CPU TIME: 8362.723348 s ] <<<<< ..
* Energy of state 1 -153.9894135834201
* S^2 of state 1 0.7998898367871196E-10
* Energy of state 2 -153.8415598445748
* S^2 of state 2 0.2046651185960776E-10
* Saved determinants 77621
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9452209 1.057954
# Total weight 0.9452209 2.136933
.. >>>>> [ RES MEM : 3.885159 GB ] [ VIRT MEM : 9.434471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.940026 s ] [ CPU TIME: 8413.737199 s ] <<<<< ..
* Number of generators 75248
.. >>>>> [ RES MEM : 3.885159 GB ] [ VIRT MEM : 9.434471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.940528 s ] [ CPU TIME: 8413.773868 s ] <<<<< ..
* Number of selectors 75248
* Number of comb teeth 100
* pt2_n_tasks_max 8
* PT2 Energy denominator -153.9894135834201
* PT2 Energy denominator -153.8415598445748
.. >>>>> [ RES MEM : 3.907082 GB ] [ VIRT MEM : 9.453102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.996389 s ] [ CPU TIME: 8417.784959 s ] <<<<< ..
* Number of generators 24457
.. >>>>> [ RES MEM : 3.907082 GB ] [ VIRT MEM : 9.453102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.996728 s ] [ CPU TIME: 8417.810338 s ] <<<<< ..
* Number of selectors 24457
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 25529
* Number of fragmented tasks 536
* Number of threads for PT2 72
* Memory (Gb) 0.8680456667765974
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2221935597 0.847E-03 0.9045701452 0.0681926599 21.0307
20 -154.2220004429 0.380E-03 0.9049914307 0.0680810918 23.1504
24 -154.2220668381 0.341E-03 0.9054310885 0.0680930405 25.2084
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.918930 GB ] [ VIRT MEM : 10.309898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.713166 s ] [ CPU TIME: 10245.005996 s ] <<<<< ..
* Number of generators 50930
.. >>>>> [ RES MEM : 4.918930 GB ] [ VIRT MEM : 10.309898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.713569 s ] [ CPU TIME: 10245.035969 s ] <<<<< ..
* Number of selectors 50930
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 61468
* Number of fragmented tasks 8446
* Number of threads for PT2 72
* Memory (Gb) 0.8694695722311735
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1012952286 0.392E-03 0.9832221343 0.0780039821 9.2115
4 -154.1014770369 0.485E-03 0.9834492934 0.0780624269 13.1274
5 -154.1012062001 0.480E-03 0.9816774338 0.0780166032 16.2052
========== ================= =========== =============== =============== =================
n_d = 109772
Using pt2-matching weight in selection
# PT2 weight 0.9452209 1.057954
# Total weight 0.9452209 2.136933
.. >>>>> [ RES MEM : 4.964558 GB ] [ VIRT MEM : 10.341312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.243503 s ] [ CPU TIME: 11423.155232 s ] <<<<< ..
* Number of generators 75248
.. >>>>> [ RES MEM : 4.964558 GB ] [ VIRT MEM : 10.341312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.244049 s ] [ CPU TIME: 11423.194821 s ] <<<<< ..
* Number of selectors 75248
* Number of comb teeth 100
* pt2_n_tasks_max 8
Using pt2-matching weight in selection
# PT2 weight 0.7299548 1.369948
# Total weight 0.7299548 2.767122
* Correlation ratio 0.6011578838342827
Summary at N_det = 77621
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.98941358 -153.84155984
# Excit. (au) 0.00000000 0.14785374
# Excit. (eV) 0.00000000 4.02330673
# PT2 -0.23265325 0.00034105 -0.25964636 0.00048041
# rPT2 -0.21782115 0.00031931 -0.24085562 0.00044564
#
# E+PT2 -154.22206684 0.00034105 -154.10120620 0.00048041
# E+rPT2 -154.20723473 0.00031931 -154.08241546 0.00044564
# Excit. (au) 0.00000000 0.00048232 0.12086064 0.00058916
# Excit. (eV) 0.00000000 0.01312452 3.28878676 0.01603188
# ============ ============================= =============================
N_det = 77621
N_states = 2
N_sop = 10939
* State 1
< S^2 > = 7.998898367871196E-011
E = -153.989413583420
Variance = 0.905431088526707
PT norm = 0.260946432309102
PT2 = -0.232653254658767
rPT2 = -0.217821150245737
E+PT2 = -154.222066838079 +/- 3.410495241301960E-004
E+rPT2 = -154.207234733666 +/- 3.193069434844507E-004
* State 2
< S^2 > = 2.046651185960776E-011
E = -153.841559844575
Variance = 0.981677433778349
PT norm = 0.279314523788775
PT2 = -0.259646355550549
rPT2 = -0.240855618345735
E+PT2 = -154.101206200125 +/- 4.804117549133919E-004
E+rPT2 = -154.082415462920 +/- 4.456441148379537E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.147853738845356 4.02330673262135
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.120860637953574 3.28878675767624
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.124819270745348 3.39650668473049
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.448816629536
Vee = 148.820169986258
Vecp = 0.000000000000000E+000
T = 153.800661279817
State 2
---------
Vnn = 98.8385717800406
Ven = -554.029728828261
Vee = 147.788729817088
Vecp = 0.000000000000000E+000
T = 153.560867386558
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2866 -154.24628864
-0.3528 -154.24658657
-0.4087 -154.24634146
-0.4852 -154.25785945
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3032 -154.12850833 0.11778031 3.20496664
-0.3531 -154.12696732 0.11961925 3.25500683
-0.3971 -154.12619799 0.12014347 3.26927157
-0.4743 -154.12941282 0.12844664 3.49521234
=========== =================== =================== ===================
* Number of unique beta determinants 29116
* Number of unique alpha determinants 29116
.. >>>>> [ RES MEM : 5.024174 GB ] [ VIRT MEM : 10.392685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.624266 s ] [ CPU TIME: 11593.692170 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 187398
* Number of threads for diagonalization 72
* Memory(Gb) 0.3346656151115894
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9894142137 0.000000 0.220E-01 -153.8415598476 0.000000 0.284E-01
2 -154.0546844919 0.000002 0.124E-02 -153.9249584755 0.000004 0.207E-02
3 -154.0554172443 0.000000 0.808E-04 -153.9260938938 0.000001 0.139E-03
4 -154.0555159605 0.000000 0.355E-05 -153.9262540427 0.000000 0.637E-05
5 -154.0555226959 0.000000 0.177E-06 -153.9262641033 0.000000 0.321E-06
6 -154.0555230587 0.000000 0.817E-08 -153.9262646860 0.000000 0.143E-07
7 -154.0555230755 0.000000 0.475E-09 -153.9262647103 0.000000 0.739E-09
8 -154.0555230765 0.000000 0.290E-10 -153.9262647114 0.000000 0.396E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.214550 GB ] [ VIRT MEM : 10.671444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.891313 s ] [ CPU TIME: 12675.734654 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.139233 GB ] [ VIRT MEM : 10.545460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.901138 s ] [ CPU TIME: 12676.440544 s ] <<<<< ..
* Energy of state 1 -154.0555230764703
* S^2 of state 1 0.2010006958474792E-10
* Energy of state 2 -153.9262647114413
* S^2 of state 2 0.2648180058430479E-10
* Saved determinants 187398
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7299548 1.369948
# Total weight 0.7299548 2.768915
.. >>>>> [ RES MEM : 5.058895 GB ] [ VIRT MEM : 10.461964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.146261 s ] [ CPU TIME: 12755.299296 s ] <<<<< ..
* Number of generators 183777
.. >>>>> [ RES MEM : 5.058895 GB ] [ VIRT MEM : 10.461964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.147498 s ] [ CPU TIME: 12755.386108 s ] <<<<< ..
* Number of selectors 183777
* Number of comb teeth 100
* pt2_n_tasks_max 19
* PT2 Energy denominator -154.0555230764703
* PT2 Energy denominator -153.9262647114413
.. >>>>> [ RES MEM : 5.085468 GB ] [ VIRT MEM : 10.489807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.351088 s ] [ CPU TIME: 12769.747190 s ] <<<<< ..
* Number of generators 47941
.. >>>>> [ RES MEM : 5.085468 GB ] [ VIRT MEM : 10.489807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.351846 s ] [ CPU TIME: 12769.801494 s ] <<<<< ..
* Number of selectors 47941
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 61673
* Number of fragmented tasks 11272
* Number of threads for PT2 72
* Memory (Gb) 2.070196595303714
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2245172320 0.327E-03 0.7209404515 0.0450950203 21.9355
11 -154.2254728181 0.634E-03 0.7233489434 0.0453457771 23.7755
14 -154.2252697393 0.489E-03 0.7227547384 0.0452998784 24.9439
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.442089 GB ] [ VIRT MEM : 10.460621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.254069 s ] [ CPU TIME: 14583.481488 s ] <<<<< ..
* Number of generators 136237
.. >>>>> [ RES MEM : 5.442089 GB ] [ VIRT MEM : 10.460621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.254673 s ] [ CPU TIME: 14583.524921 s ] <<<<< ..
* Number of selectors 136237
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 180968
* Number of fragmented tasks 17982
* Number of threads for PT2 72
* Memory (Gb) 2.074907142631710
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1042542432 0.151E-02 0.7452780698 0.0483467431 20.7163
5 -154.1041830225 0.554E-03 0.7458145690 0.0482714655 24.0341
6 -154.1043489142 0.531E-03 0.7471784074 0.0483014974 28.8101
8 -154.1040509153 0.424E-03 0.7446443733 0.0482782265 41.4783
14 -154.1041964213 0.277E-03 0.7451729809 0.0483266602 43.8523
17 -154.1042642386 0.239E-03 0.7448186235 0.0483680699 45.6061
19 -154.1043422274 0.250E-03 0.7459198441 0.0483459033 48.6066
20 -154.1044259304 0.251E-03 0.7465122109 0.0483598949 53.3404
23 -154.1044002147 0.218E-03 0.7472049772 0.0483213361 56.8691
========== ================= =========== =============== =============== =================
n_d = 265020
Using pt2-matching weight in selection
# PT2 weight 0.7299548 1.369948
# Total weight 0.7299548 2.768915
.. >>>>> [ RES MEM : 5.814880 GB ] [ VIRT MEM : 10.831646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.135596 s ] [ CPU TIME: 18697.182462 s ] <<<<< ..
* Number of generators 183777
.. >>>>> [ RES MEM : 5.814880 GB ] [ VIRT MEM : 10.831646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.136320 s ] [ CPU TIME: 18697.234335 s ] <<<<< ..
* Number of selectors 183777
* Number of comb teeth 100
* pt2_n_tasks_max 19
Using pt2-matching weight in selection
# PT2 weight 0.6678963 1.497238
# Total weight 0.6678963 3.026193
* Correlation ratio 0.7083571340840880
Summary at N_det = 187398
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.05552308 -153.92626471
# Excit. (au) 0.00000000 0.12925837
# Excit. (eV) 0.00000000 3.51730064
# PT2 -0.16974666 0.00048862 -0.17813550 0.00021764
# rPT2 -0.16239040 0.00046744 -0.16992452 0.00020761
#
# E+PT2 -154.22526974 0.00048862 -154.10440021 0.00021764
# E+rPT2 -154.21791347 0.00046744 -154.09618923 0.00020761
# Excit. (au) 0.00000000 0.00069101 0.12086952 0.00053490
# Excit. (eV) 0.00000000 0.01880339 3.28902858 0.01455529
# ============ ============================= =============================
N_det = 187398
N_states = 2
N_sop = 22189
* State 1
< S^2 > = 2.010006958474792E-011
E = -154.055523076470
Variance = 0.722754738413635
PT norm = 0.212837680831733
PT2 = -0.169746662805766
rPT2 = -0.162390397546531
E+PT2 = -154.225269739276 +/- 4.886188416685848E-004
E+rPT2 = -154.217913474017 +/- 4.674436989555457E-004
* State 2
< S^2 > = 2.648180058430479E-011
E = -153.926264711441
Variance = 0.747204977216354
PT norm = 0.219821145689131
PT2 = -0.178135503261009
rPT2 = -0.169924523262171
E+PT2 = -154.104400214702 +/- 2.176376730165249E-004
E+rPT2 = -154.096189234704 +/- 2.076058795367378E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.129258365028988 3.51730064001078
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.120869524573746 3.28902857502253
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.121724239313352 3.31228655681711
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.495673672471
Vee = 148.751325681189
Vecp = 0.000000000000000E+000
T = 153.850253134771
State 2
---------
Vnn = 98.8385717800406
Ven = -554.013961199904
Vee = 147.624938283737
Vecp = 0.000000000000000E+000
T = 153.624186424685
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2178 -154.24919800
-0.2866 -154.24780734
-0.3528 -154.24748723
-0.4087 -154.24714604
-0.4852 -154.25423298
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2409 -154.12918607 0.12001193 3.26569228
-0.3032 -154.12893851 0.11886883 3.23458691
-0.3531 -154.12815729 0.11932994 3.24713442
-0.3971 -154.12754985 0.11959619 3.25437929
-0.4743 -154.12904668 0.12518630 3.40649408
=========== =================== =================== ===================
* Number of unique beta determinants 65073
* Number of unique alpha determinants 65073
.. >>>>> [ RES MEM : 5.943665 GB ] [ VIRT MEM : 10.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.390913 s ] [ CPU TIME: 19360.773932 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 452434
* Number of threads for diagonalization 72
* Memory(Gb) 0.7923798039555550
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0555234955 0.000000 0.173E-01 -153.9262647868 0.000000 0.212E-01
2 -154.1114769872 0.000001 0.802E-03 -153.9939075153 0.000003 0.103E-02
3 -154.1120590270 0.000000 0.694E-04 -153.9947092046 0.000000 0.108E-03
4 -154.1121377538 0.000000 0.195E-05 -153.9948120696 0.000000 0.259E-05
5 -154.1121416520 0.000000 0.126E-06 -153.9948163406 0.000000 0.287E-06
6 -154.1121419156 0.000000 0.702E-08 -153.9948166381 0.000000 0.124E-07
7 -154.1121419293 0.000000 0.328E-09 -153.9948166630 0.000000 0.686E-09
8 -154.1121419299 0.000000 0.190E-10 -153.9948166641 0.000000 0.538E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.381046 GB ] [ VIRT MEM : 11.544884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.871311 s ] [ CPU TIME: 24349.939685 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.996761 GB ] [ VIRT MEM : 11.038036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.917191 s ] [ CPU TIME: 24353.235638 s ] <<<<< ..
* Energy of state 1 -154.1121419299435
* S^2 of state 1 0.6061507674985379E-11
* Energy of state 2 -153.9948166641198
* S^2 of state 2 0.1090911111989772E-09
* Saved determinants 452434
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6678963 1.497238
# Total weight 0.6678963 3.039740
.. >>>>> [ RES MEM : 5.928596 GB ] [ VIRT MEM : 10.966110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357.935990 s ] [ CPU TIME: 24467.155629 s ] <<<<< ..
* Number of generators 446028
.. >>>>> [ RES MEM : 5.928596 GB ] [ VIRT MEM : 10.966110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357.937309 s ] [ CPU TIME: 24467.251013 s ] <<<<< ..
* Number of selectors 446028
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.1121419299435
* PT2 Energy denominator -153.9948166641198
.. >>>>> [ RES MEM : 6.081593 GB ] [ VIRT MEM : 11.122574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.316082 s ] [ CPU TIME: 24494.453718 s ] <<<<< ..
* Number of generators 97545
.. >>>>> [ RES MEM : 6.081593 GB ] [ VIRT MEM : 11.122574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.316624 s ] [ CPU TIME: 24494.493402 s ] <<<<< ..
* Number of selectors 97545
* Number of comb teeth 100
* pt2_n_tasks_max 10
* Number of tasks 140110
* Number of fragmented tasks 17485
* Number of threads for PT2 72
* Memory (Gb) 4.972220816276968
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2307343229 0.129E-02 0.5631635349 0.0282135968 21.0003
5 -154.2308563425 0.696E-03 0.5632261833 0.0282488708 22.8321
7 -154.2309220147 0.497E-03 0.5630324068 0.0282690556 25.9828
8 -154.2309004917 0.513E-03 0.5621866687 0.0282812215 27.9538
9 -154.2308933065 0.450E-03 0.5626613582 0.0282600634 35.4529
12 -154.2307817923 0.413E-03 0.5618533294 0.0282455773 36.9168
13 -154.2308149298 0.381E-03 0.5613021614 0.0282876211 40.3411
15 -154.2307765009 0.329E-03 0.5609935526 0.0282820258 41.4688
17 -154.2309101053 0.258E-03 0.5622169021 0.0282942050 42.5789
18 -154.2309032019 0.243E-03 0.5621267029 0.0282946436 44.6058
19 -154.2308021822 0.251E-03 0.5615937845 0.0282680168 47.1448
20 -154.2308113383 0.238E-03 0.5616528937 0.0282664750 53.0878
25 -154.2307777749 0.210E-03 0.5617111614 0.0282585994 55.2609
27 -154.2309563350 0.235E-03 0.5628435160 0.0282868847 58.7805
28 -154.2309445737 0.249E-03 0.5629528676 0.0282782822 60.3790
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.738838 GB ] [ VIRT MEM : 11.408161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.486255 s ] [ CPU TIME: 29020.391173 s ] <<<<< ..
* Number of generators 349404
.. >>>>> [ RES MEM : 6.738838 GB ] [ VIRT MEM : 11.408161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.487340 s ] [ CPU TIME: 29020.468474 s ] <<<<< ..
* Number of selectors 349404
* Number of comb teeth 100
* pt2_n_tasks_max 35
* Number of tasks 514340
* Number of fragmented tasks 32084
* Number of threads for PT2 72
* Memory (Gb) 4.985631559342146
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1107107560 0.120E-02 0.5484507867 0.0276093571 42.8395
4 -154.1103318637 0.905E-03 0.5451786653 0.0275874293 55.1675
6 -154.1108927495 0.640E-03 0.5488897426 0.0276849328 58.3016
7 -154.1106541909 0.591E-03 0.5481074624 0.0276215264 60.1308
8 -154.1111050769 0.711E-03 0.5509508494 0.0277150846 64.8563
9 -154.1108956190 0.651E-03 0.5486115598 0.0277297874 73.0763
10 -154.1104835976 0.719E-03 0.5461482209 0.0276643379 78.5623
12 -154.1108739805 0.661E-03 0.5498348983 0.0276917746 85.7563
13 -154.1107320871 0.592E-03 0.5489578656 0.0276626979 93.5545
14 -154.1108380693 0.558E-03 0.5492185126 0.0276942152 94.7653
15 -154.1111350819 0.601E-03 0.5504575317 0.0277681891 101.8170
17 -154.1111089783 0.596E-03 0.5495339625 0.0277967925 110.6874
18 -154.1112051070 0.570E-03 0.5494608956 0.0278350442 114.8813
19 -154.1109679487 0.590E-03 0.5480700729 0.0277945264 125.4324
23 -154.1110009549 0.491E-03 0.5485489274 0.0277777515 130.5793
28 -154.1110989842 0.406E-03 0.5497216018 0.0277782065 147.5903
32 -154.1111919241 0.378E-03 0.5501173604 0.0278008379 150.8403
33 -154.1112680069 0.374E-03 0.5503302885 0.0278248885 153.6578
34 -154.1112352815 0.364E-03 0.5500787401 0.0278212422 155.0133
35 -154.1113019906 0.360E-03 0.5504549669 0.0278316614 173.1993
39 -154.1115025766 0.343E-03 0.5511803860 0.0278857199 174.4946
41 -154.1114533503 0.332E-03 0.5508219479 0.0278803809 179.1513
42 -154.1114139523 0.327E-03 0.5505603531 0.0278726282 184.4423
45 -154.1114125964 0.307E-03 0.5505704406 0.0278696539 198.3353
50 -154.1113474309 0.271E-03 0.5505496062 0.0278403207 205.3054
52 -154.1113864616 0.262E-03 0.5507927861 0.0278489896 207.1953
54 -154.1113922758 0.255E-03 0.5508725495 0.0278472931 208.5253
55 -154.1114128400 0.251E-03 0.5511532828 0.0278448023 219.7604
59 -154.1115481273 0.232E-03 0.5517966338 0.0278748857 222.2879
60 -154.1115448103 0.228E-03 0.5515917499 0.0278807682 224.0920
61 -154.1115474130 0.224E-03 0.5516792135 0.0278782102 231.7473
63 -154.1116401481 0.227E-03 0.5520999887 0.0279000796 233.3318
69 -154.1116968763 0.215E-03 0.5526155479 0.0279064395 247.2426
71 -154.1116784808 0.210E-03 0.5525513840 0.0279031521 255.4652
========== ================= =========== =============== =============== =================
n_d = 639838
Using pt2-matching weight in selection
# PT2 weight 0.6678963 1.497238
# Total weight 0.6678963 3.039740
.. >>>>> [ RES MEM : 6.885193 GB ] [ VIRT MEM : 11.244133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 679.984422 s ] [ CPU TIME: 47380.848697 s ] <<<<< ..
* Number of generators 446028
.. >>>>> [ RES MEM : 6.885193 GB ] [ VIRT MEM : 11.244133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 679.985709 s ] [ CPU TIME: 47380.941729 s ] <<<<< ..
* Number of selectors 446028
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 0.7711565 1.296754
# Total weight 0.7711565 2.632710
* Correlation ratio 0.7960813682721450
Summary at N_det = 452434
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.11214193 -153.99481666
# Excit. (au) 0.00000000 0.11732527
# Excit. (eV) 0.00000000 3.19258434
# PT2 -0.11880264 0.00024871 -0.11689279 0.00020814
# rPT2 -0.11553550 0.00024187 -0.11371865 0.00020249
#
# E+PT2 -154.23094457 0.00024871 -154.11170946 0.00020814
# E+rPT2 -154.22767743 0.00024187 -154.10853531 0.00020249
# Excit. (au) 0.00000000 0.00035173 0.11923512 0.00032432
# Excit. (eV) 0.00000000 0.00957108 3.24455410 0.00882510
# ============ ============================= =============================
N_det = 452434
N_states = 2
N_sop = 48366
* State 1
< S^2 > = 6.061507674985379E-012
E = -154.112141929944
Variance = 0.562952867608588
PT norm = 0.168161476691434
PT2 = -0.118802643729816
rPT2 = -0.115535498299804
E+PT2 = -154.230944573673 +/- 2.487110827785556E-004
E+rPT2 = -154.227677428243 +/- 2.418713757486228E-004
* State 2
< S^2 > = 1.090911111989772E-010
E = -153.994816664120
Variance = 0.552634280848385
PT norm = 0.167069528121547
PT2 = -0.116892791247464
rPT2 = -0.113718650436558
E+PT2 = -154.111709455367 +/- 2.081440867226291E-004
E+rPT2 = -154.108535314556 +/- 2.024920817258775E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.117325265823695 3.19258434437545
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.119235118306048 3.24455409779915
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.119142113686934 3.24202331221896
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.529645720301
Vee = 148.691062589604
Vecp = 0.000000000000000E+000
T = 153.887869420713
State 2
---------
Vnn = 98.8385717800406
Ven = -554.051527758456
Vee = 147.553022205561
Vecp = 0.000000000000000E+000
T = 153.665117108735
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1624 -154.25175353
-0.2178 -154.25059903
-0.2866 -154.24931608
-0.3528 -154.24873506
-0.4087 -154.24829141
-0.4852 -154.25288178
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1699 -154.13351455 0.11823898 3.21744787
-0.2409 -154.13154772 0.11905131 3.23955229
-0.3032 -154.13076596 0.11855012 3.22591447
-0.3531 -154.12999551 0.11873955 3.23106888
-0.3971 -154.12937927 0.11891215 3.23576563
-0.4743 -154.12998135 0.12290043 3.34429244
=========== =================== =================== ===================
* Number of unique beta determinants 135118
* Number of unique alpha determinants 135118
.. >>>>> [ RES MEM : 6.896091 GB ] [ VIRT MEM : 11.215504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 716.859810 s ] [ CPU TIME: 50006.152150 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1092283
* Number of threads for diagonalization 72
* Memory(Gb) 1.847873490303755
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1121419369 0.000000 0.101E-01 -153.9948166848 0.000000 0.946E-02
2 -154.1456685647 0.000001 0.234E-03 -154.0259874981 0.000002 0.103E-02
3 -154.1459883143 0.000000 0.444E-04 -154.0268310901 0.000000 0.115E-03
4 -154.1460187807 0.000000 0.138E-05 -154.0272529012 0.000000 0.840E-04
5 -154.1460213293 0.000000 0.125E-06 -154.0273397580 0.000000 0.236E-05
6 -154.1460215211 0.000000 0.933E-08 -154.0273445877 0.000000 0.197E-06
7 -154.1460215390 0.000000 0.613E-09 -154.0273449191 0.000000 0.974E-08
8 -154.1460215402 0.000000 0.429E-10 -154.0273449391 0.000000 0.734E-09
9 -154.1460215403 0.000000 0.252E-11 -154.0273449404 0.000000 0.683E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 7.574474 GB ] [ VIRT MEM : 12.137348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1037.054673 s ] [ CPU TIME: 72629.322939 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.597923 GB ] [ VIRT MEM : 10.915169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1037.180360 s ] [ CPU TIME: 72635.358772 s ] <<<<< ..
* Energy of state 1 -154.1460215402828
* S^2 of state 1 0.2149654842112860E-12
* Energy of state 2 -154.0273449404435
* S^2 of state 2 0.4357830697042990E-09
* Saved determinants 1092283
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7711565 1.296754
# Total weight 0.7711565 2.683101
.. >>>>> [ RES MEM : 6.283821 GB ] [ VIRT MEM : 10.572590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1054.117256 s ] [ CPU TIME: 72866.721487 s ] <<<<< ..
* Number of generators 1077893
.. >>>>> [ RES MEM : 6.283821 GB ] [ VIRT MEM : 10.572590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1054.119912 s ] [ CPU TIME: 72866.910208 s ] <<<<< ..
* Number of selectors 1077893
* Number of comb teeth 100
* pt2_n_tasks_max 108
* PT2 Energy denominator -154.1460215402828
* PT2 Energy denominator -154.0273449404435
.. >>>>> [ RES MEM : 6.656281 GB ] [ VIRT MEM : 10.943577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1055.271469 s ] [ CPU TIME: 72940.971941 s ] <<<<< ..
* Number of generators 202941
.. >>>>> [ RES MEM : 6.656281 GB ] [ VIRT MEM : 10.943577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1055.272235 s ] [ CPU TIME: 72941.027591 s ] <<<<< ..
* Number of selectors 202941
* Number of comb teeth 100
* pt2_n_tasks_max 21
* Number of tasks 293486
* Number of fragmented tasks 22985
* Number of threads for PT2 72
* Memory (Gb) 11.97752660911530
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2366123154 0.150E-02 0.4761926418 0.0188786295 46.6392
6 -154.2363155122 0.158E-02 0.4740916431 0.0189190359 52.2362
8 -154.2362035325 0.140E-02 0.4729573476 0.0189118380 56.6992
9 -154.2363352643 0.123E-02 0.4737986949 0.0189369180 61.7622
10 -154.2362457947 0.110E-02 0.4731292186 0.0189237580 63.8462
12 -154.2362715272 0.929E-03 0.4726133192 0.0189576261 78.8242
15 -154.2364305283 0.736E-03 0.4727449495 0.0190144777 79.8681
16 -154.2365761514 0.704E-03 0.4739940092 0.0190342550 81.2261
17 -154.2364801871 0.667E-03 0.4737692047 0.0190044992 83.3936
18 -154.2365048870 0.629E-03 0.4736653285 0.0190193383 86.9112
19 -154.2363599598 0.613E-03 0.4732308816 0.0189773815 90.0380
20 -154.2362416324 0.593E-03 0.4724172797 0.0189577453 93.7812
22 -154.2364587462 0.561E-03 0.4732029489 0.0190164772 100.1292
24 -154.2362776488 0.545E-03 0.4722777429 0.0189764055 105.4987
26 -154.2362165123 0.458E-03 0.4719076519 0.0189661003 106.6122
27 -154.2362009558 0.441E-03 0.4719226116 0.0189590223 113.6262
29 -154.2362659845 0.418E-03 0.4718787834 0.0189841261 122.0072
31 -154.2362538435 0.393E-03 0.4718664381 0.0189796662 127.1711
33 -154.2364879780 0.409E-03 0.4731847078 0.0190279666 131.8252
34 -154.2365863103 0.411E-03 0.4735757069 0.0190535219 145.8951
39 -154.2364806615 0.357E-03 0.4732163849 0.0190216867 147.6193
41 -154.2364046470 0.344E-03 0.4727210666 0.0190103889 155.7642
42 -154.2364343355 0.337E-03 0.4727465834 0.0190205886 157.0188
43 -154.2363911270 0.332E-03 0.4723280367 0.0190181799 161.0212
47 -154.2363357614 0.308E-03 0.4718567171 0.0190109927 168.4381
49 -154.2363067677 0.301E-03 0.4717563568 0.0190025808 173.1832
50 -154.2363847415 0.306E-03 0.4721643389 0.0190187091 174.5772
51 -154.2364780602 0.280E-03 0.4724226397 0.0190468603 177.0782
52 -154.2363802267 0.292E-03 0.4717739905 0.0190308138 180.7442
53 -154.2364262800 0.290E-03 0.4722483449 0.0190324485 193.1911
62 -154.2365790000 0.254E-03 0.4733293274 0.0190534534 196.0472
63 -154.2365679769 0.250E-03 0.4732782614 0.0190510220 201.2502
68 -154.2365343877 0.238E-03 0.4726524990 0.0190607110 207.1611
69 -154.2364865716 0.239E-03 0.4721607801 0.0190592115 208.2212
71 -154.2365338522 0.237E-03 0.4725711974 0.0190642299 211.7661
73 -154.2365661973 0.232E-03 0.4727179966 0.0190709675 217.5702
76 -154.2366016835 0.224E-03 0.4731865142 0.0190690280 220.7662
77 -154.2366204903 0.222E-03 0.4733388456 0.0190707893 225.5732
80 -154.2365630368 0.230E-03 0.4731507753 0.0190555584 228.5802
84 -154.2365846155 0.224E-03 0.4731300045 0.0190625205 237.7752
87 -154.2365818460 0.217E-03 0.4731693011 0.0190604749 244.9042
91 -154.2364899126 0.212E-03 0.4726199202 0.0190434918 247.7811
92 -154.2365248672 0.213E-03 0.4729099633 0.0190470826 253.5672
93 -154.2365310498 0.210E-03 0.4729121388 0.0190491392 254.9802
97 -154.2365008321 0.204E-03 0.4726892497 0.0190463524 261.8333
99 -154.2365271354 0.200E-03 0.4728837230 0.0190499002 266.4651
104 -154.2364554185 0.195E-03 0.4726311904 0.0190324019 270.0201
106 -154.2364848715 0.193E-03 0.4728311276 0.0190374542 272.1191
110 -154.2364526209 0.188E-03 0.4726700254 0.0190303333 279.0752
113 -154.2364541798 0.176E-03 0.4728103091 0.0190271894 280.6651
114 -154.2364481426 0.174E-03 0.4727557539 0.0190267336 286.2911
117 -154.2364681657 0.172E-03 0.4729012564 0.0190298573 287.5558
119 -154.2364627698 0.169E-03 0.4729457143 0.0190270682 291.5939
123 -154.2364502707 0.164E-03 0.4728594324 0.0190243921 297.6819
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 7.846252 GB ] [ VIRT MEM : 12.193726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1355.356249 s ] [ CPU TIME: 94345.258382 s ] <<<<< ..
* Number of generators 876897
.. >>>>> [ RES MEM : 7.846252 GB ] [ VIRT MEM : 12.193726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1355.358544 s ] [ CPU TIME: 94345.423994 s ] <<<<< ..
* Number of selectors 876897
* Number of comb teeth 100
* pt2_n_tasks_max 88
* Number of tasks 1334446
* Number of fragmented tasks 43102
* Number of threads for PT2 72
* Memory (Gb) 12.01341667469591
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1208976363 0.998E-03 0.4863268654 0.0198654438 121.4720
4 -154.1197117628 0.146E-02 0.4787582013 0.0196657154 140.8204
6 -154.1201988326 0.903E-03 0.4827856474 0.0197467444 185.4920
9 -154.1196064995 0.933E-03 0.4782170290 0.0197125542 187.4491
10 -154.1193612886 0.825E-03 0.4762600338 0.0196832906 209.9312
11 -154.1192381443 0.755E-03 0.4752649249 0.0196698668 212.4127
12 -154.1191028426 0.701E-03 0.4743635209 0.0196544115 221.1160
13 -154.1190827992 0.596E-03 0.4742499365 0.0196490282 224.8660
14 -154.1190885868 0.551E-03 0.4745960073 0.0196419704 242.9980
17 -154.1192287863 0.514E-03 0.4753060440 0.0196757652 256.5350
18 -154.1193617104 0.483E-03 0.4755126153 0.0197142391 267.6910
19 -154.1192496700 0.470E-03 0.4751292805 0.0196859336 298.2250
22 -154.1190403332 0.489E-03 0.4738299992 0.0196355316 304.8180
23 -154.1190453678 0.461E-03 0.4742114363 0.0196233559 312.3820
24 -154.1190041204 0.443E-03 0.4740434352 0.0196170721 350.0770
28 -154.1193990398 0.527E-03 0.4775922564 0.0196457767 362.4410
29 -154.1194593309 0.512E-03 0.4779017822 0.0196559450 371.2950
30 -154.1194304198 0.495E-03 0.4773424924 0.0196663988 386.6150
33 -154.1193835779 0.472E-03 0.4775403184 0.0196439970 419.7100
37 -154.1192948262 0.436E-03 0.4771384314 0.0196195426 427.9550
39 -154.1193407036 0.414E-03 0.4772725845 0.0196315123 430.5950
40 -154.1194388914 0.401E-03 0.4775228392 0.0196614911 437.3893
41 -154.1194643825 0.392E-03 0.4776698326 0.0196655021 448.6001
42 -154.1194212259 0.385E-03 0.4773119140 0.0196603549 520.7530
51 -154.1194139738 0.303E-03 0.4771531389 0.0196603218 534.9380
54 -154.1193860253 0.287E-03 0.4768559049 0.0196548856 570.4070
61 -154.1192985412 0.277E-03 0.4767379824 0.0196249145 577.1940
63 -154.1192806474 0.269E-03 0.4765952878 0.0196211778 606.2988
69 -154.1192944776 0.244E-03 0.4767350710 0.0196195627 614.2380
74 -154.1192641526 0.236E-03 0.4766343933 0.0196111239 637.0240
75 -154.1192582395 0.233E-03 0.4765900959 0.0196098074 650.6960
78 -154.1191943914 0.218E-03 0.4760820482 0.0196032038 666.0110
79 -154.1191950124 0.216E-03 0.4761818254 0.0196001354 672.2731
82 -154.1191600535 0.211E-03 0.4756842132 0.0196025229 699.1920
84 -154.1191867918 0.207E-03 0.4758454729 0.0196060600 711.8940
86 -154.1192125404 0.204E-03 0.4760297401 0.0196093122 725.5760
91 -154.1192216060 0.196E-03 0.4758532059 0.0196176598 726.6660
93 -154.1192278205 0.191E-03 0.4758981827 0.0196170813 757.7670
97 -154.1191842781 0.187E-03 0.4756598570 0.0196094024 771.5840
100 -154.1191815187 0.183E-03 0.4756028617 0.0196090741 780.0721
101 -154.1191904542 0.181E-03 0.4756668045 0.0196112967 785.2400
104 -154.1191911312 0.176E-03 0.4755299927 0.0196154045 789.2690
105 -154.1191708764 0.176E-03 0.4753071798 0.0196155238 832.9514
========== ================= =========== =============== =============== =================
n_d = 1544721
Using pt2-matching weight in selection
# PT2 weight 0.7711565 1.296754
# Total weight 0.7711565 2.683101
.. >>>>> [ RES MEM : 7.493259 GB ] [ VIRT MEM : 11.576122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2194.471879 s ] [ CPU TIME: 154010.881403 s ] <<<<< ..
* Number of generators 1077893
.. >>>>> [ RES MEM : 7.493259 GB ] [ VIRT MEM : 11.576122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2194.474540 s ] [ CPU TIME: 154011.070473 s ] <<<<< ..
* Number of selectors 1077893
* Number of comb teeth 100
* pt2_n_tasks_max 108
Using pt2-matching weight in selection
# PT2 weight 0.9164909 1.091118
# Total weight 0.9164909 2.257623
* Correlation ratio 0.8453084932034587
Summary at N_det = 1092283
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14602154 -154.02734494
# Excit. (au) 0.00000000 0.11867660
# Excit. (eV) 0.00000000 3.22935603
# PT2 -0.09042873 0.00016425 -0.09176518 0.00016370
# rPT2 -0.08874050 0.00016119 -0.09000137 0.00016055
#
# E+PT2 -154.23645027 0.00016425 -154.11911012 0.00016370
# E+rPT2 -154.23476204 0.00016119 -154.11734631 0.00016055
# Excit. (au) 0.00000000 0.00023229 0.11734015 0.00023190
# Excit. (eV) 0.00000000 0.00632096 3.19298931 0.00631021
# ============ ============================= =============================
N_det = 1092283
N_states = 2
N_sop = 104686
* State 1
< S^2 > = 2.149654842112860E-013
E = -154.146021540283
Variance = 0.472859432350758
PT norm = 0.137928938717513
PT2 = -9.042873044824951E-002
rPT2 = -8.874049644554917E-002
E+PT2 = -154.236450270731 +/- 1.642543572558187E-004
E+rPT2 = -154.234762036728 +/- 1.611878562706074E-004
* State 2
< S^2 > = 4.357830697042990E-010
E = -154.027344940443
Variance = 0.475104173479130
PT norm = 0.139991339468752
PT2 = -9.176518216621372E-002
rPT2 = -9.000137348782000E-002
E+PT2 = -154.119110122610 +/- 1.636954627708880E-004
E+rPT2 = -154.117346313931 +/- 1.605490899197341E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.118676599839375 3.22935603027103
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.117340148121411 3.19298931248155
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.117415722797119 3.19504580495828
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.543175832946
Vee = 148.650510724395
Vecp = 0.000000000000000E+000
T = 153.908071788227
State 2
---------
Vnn = 98.8385717800406
Ven = -554.305100691809
Vee = 147.725910178373
Vecp = 0.000000000000000E+000
T = 153.713273792951
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1155 -154.25822506
-0.1624 -154.25446375
-0.2178 -154.25270446
-0.2866 -154.25120751
-0.3528 -154.25039624
-0.4087 -154.24982672
-0.4852 -154.25299868
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1137 -154.15078194 0.10744312 2.92367723
-0.1699 -154.13931336 0.11515039 3.13340303
-0.2409 -154.13567950 0.11702496 3.18441256
-0.3032 -154.13417764 0.11702987 3.18454628
-0.3531 -154.13311839 0.11727785 3.19129406
-0.3971 -154.13232200 0.11750472 3.19746765
-0.4743 -154.13234455 0.12065414 3.28316763
=========== =================== =================== ===================
* Number of unique beta determinants 293338
* Number of unique alpha determinants 293338
.. >>>>> [ RES MEM : 7.284798 GB ] [ VIRT MEM : 11.720039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2314.581647 s ] [ CPU TIME: 162464.635699 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2637040
* Number of threads for diagonalization 72
* Memory(Gb) 4.363941829651594
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1460215507 0.000000 0.306E-02 -154.0273449407 0.000000 0.273E-02
2 -154.1565660788 0.000000 0.241E-03 -154.0365893563 0.000001 0.730E-03
3 -154.1568318226 0.000000 0.408E-04 -154.0370993275 0.000000 0.114E-03
4 -154.1568973027 0.000000 0.139E-04 -154.0375875412 0.000000 0.141E-03
5 -154.1569149573 0.000000 0.445E-06 -154.0377591012 0.000000 0.477E-05
6 -154.1569160493 0.000000 0.458E-07 -154.0377696398 0.000000 0.664E-06
7 -154.1569161608 0.000000 0.378E-08 -154.0377706424 0.000000 0.422E-07
8 -154.1569161692 0.000000 0.360E-09 -154.0377707313 0.000000 0.428E-08
9 -154.1569161700 0.000000 0.260E-10 -154.0377707387 0.000000 0.297E-09
10 -154.1569161700 0.000000 0.180E-11 -154.0377707393 0.000000 0.476E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 9.831440 GB ] [ VIRT MEM : 14.728935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3477.693124 s ] [ CPU TIME: 243833.598401 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.962952 GB ] [ VIRT MEM : 11.387596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3478.067568 s ] [ CPU TIME: 243840.479536 s ] <<<<< ..
* Energy of state 1 -154.1569161700490
* S^2 of state 1 0.2522826261661291E-11
* Energy of state 2 -154.0377707392720
* S^2 of state 2 0.3121843247378166E-08
* Saved determinants 2637040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9164909 1.091118
# Total weight 0.9164909 2.321625
.. >>>>> [ RES MEM : 6.897476 GB ] [ VIRT MEM : 11.325016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3519.095586 s ] [ CPU TIME: 244312.819070 s ] <<<<< ..
* Number of generators 2579802
.. >>>>> [ RES MEM : 6.897476 GB ] [ VIRT MEM : 11.325016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3519.101746 s ] [ CPU TIME: 244313.256100 s ] <<<<< ..
* Number of selectors 2579802
* Number of comb teeth 100
* pt2_n_tasks_max 258
* PT2 Energy denominator -154.1569161700490
* PT2 Energy denominator -154.0377707392720
.. >>>>> [ RES MEM : 7.819866 GB ] [ VIRT MEM : 12.251808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3521.935064 s ] [ CPU TIME: 244461.884013 s ] <<<<< ..
* Number of generators 595744
.. >>>>> [ RES MEM : 7.819866 GB ] [ VIRT MEM : 12.251808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3521.936757 s ] [ CPU TIME: 244462.004716 s ] <<<<< ..
* Number of selectors 595744
* Number of comb teeth 100
* pt2_n_tasks_max 60
* Number of tasks 816199
* Number of fragmented tasks 25109
* Number of threads for PT2 72
* Memory (Gb) 27.93371335744858
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2410230507 0.987E-03 0.4535353671 0.0169506017 90.4221
4 -154.2399836324 0.133E-02 0.4477941559 0.0167303962 104.4133
5 -154.2397176808 0.104E-02 0.4469968018 0.0166409156 131.4040
8 -154.2395448838 0.871E-03 0.4465124318 0.0165812608 143.1770
9 -154.2398157949 0.814E-03 0.4480975685 0.0166178835 169.3010
12 -154.2398012452 0.658E-03 0.4464392228 0.0166647785 179.2050
13 -154.2399330098 0.619E-03 0.4479035978 0.0166703742 181.6251
14 -154.2400663263 0.588E-03 0.4488122896 0.0167100358 212.8570
17 -154.2400221742 0.512E-03 0.4482989452 0.0167149907 216.0770
19 -154.2400765018 0.577E-03 0.4483217090 0.0167262734 238.9620
22 -154.2399410940 0.520E-03 0.4484111151 0.0166704086 248.7761
25 -154.2399220734 0.486E-03 0.4482974650 0.0166661343 253.8960
26 -154.2400063912 0.474E-03 0.4489088338 0.0166782421 256.9491
27 -154.2399560678 0.459E-03 0.4488108997 0.0166604134 273.0561
28 -154.2399315054 0.418E-03 0.4487383238 0.0166562641 286.0891
29 -154.2398559118 0.411E-03 0.4482894645 0.0166446381 295.2861
30 -154.2398097060 0.399E-03 0.4481919928 0.0166332586 303.7071
32 -154.2398021397 0.379E-03 0.4481729639 0.0166302788 315.9241
33 -154.2398722286 0.374E-03 0.4487096194 0.0166406878 324.7091
34 -154.2397548415 0.385E-03 0.4486261430 0.0166020012 327.0271
35 -154.2397965838 0.376E-03 0.4487863637 0.0166152067 330.1234
36 -154.2396636751 0.389E-03 0.4480671462 0.0165897125 341.5961
37 -154.2396438026 0.379E-03 0.4477064268 0.0165936442 344.2611
38 -154.2396924056 0.372E-03 0.4478452711 0.0166090998 351.9311
40 -154.2396971926 0.384E-03 0.4479632632 0.0166051623 356.5421
41 -154.2396443328 0.378E-03 0.4478091827 0.0165914883 364.1591
42 -154.2396190283 0.370E-03 0.4477769107 0.0165826708 381.0631
43 -154.2396299623 0.362E-03 0.4478673111 0.0165846727 386.2182
45 -154.2395718035 0.364E-03 0.4476389829 0.0165680633 394.8880
47 -154.2393778101 0.341E-03 0.4468057676 0.0165190530 403.0417
49 -154.2393465970 0.329E-03 0.4465878709 0.0165141772 413.7121
50 -154.2393550079 0.322E-03 0.4466578400 0.0165150469 417.5937
51 -154.2393493568 0.304E-03 0.4466998876 0.0165109657 433.4373
53 -154.2393031163 0.307E-03 0.4462642650 0.0165065173 437.8661
55 -154.2392415580 0.301E-03 0.4458511675 0.0164972250 449.0482
58 -154.2393096746 0.302E-03 0.4462183702 0.0165098189 453.5686
60 -154.2392879044 0.293E-03 0.4460858693 0.0165054586 462.2094
62 -154.2392376750 0.286E-03 0.4458237576 0.0164951558 465.1712
63 -154.2392932186 0.287E-03 0.4463443822 0.0165006616 471.4116
64 -154.2392870370 0.282E-03 0.4463155209 0.0164987400 477.2571
68 -154.2393490283 0.270E-03 0.4466962508 0.0165083178 483.7461
69 -154.2393707568 0.267E-03 0.4468596474 0.0165113656 487.8932
71 -154.2393867096 0.260E-03 0.4470151359 0.0165118934 500.6462
73 -154.2393424721 0.256E-03 0.4468525589 0.0165011679 505.8992
74 -154.2393699398 0.254E-03 0.4470692711 0.0165042136 510.3992
76 -154.2394555939 0.254E-03 0.4475648512 0.0165194099 512.8242
77 -154.2394612029 0.251E-03 0.4475419374 0.0165217195 522.4124
78 -154.2394305740 0.246E-03 0.4474434799 0.0165129422 547.9215
84 -154.2393630350 0.235E-03 0.4471338911 0.0164967851 558.9095
86 -154.2392541737 0.228E-03 0.4465322482 0.0164749013 559.9331
89 -154.2392423339 0.222E-03 0.4465510286 0.0164689608 573.2393
91 -154.2392378243 0.217E-03 0.4465818020 0.0164666978 587.8649
94 -154.2392080739 0.211E-03 0.4462777683 0.0164643981 589.7624
96 -154.2392286552 0.205E-03 0.4462779530 0.0164715019 594.4247
97 -154.2392149023 0.203E-03 0.4461954899 0.0164690565 603.8507
100 -154.2392965042 0.202E-03 0.4465689991 0.0164869509 605.3691
103 -154.2392736565 0.197E-03 0.4465121201 0.0164804517 616.1982
105 -154.2392992088 0.194E-03 0.4466575572 0.0164856025 647.5614
113 -154.2392828010 0.185E-03 0.4464868141 0.0164846764 656.5181
119 -154.2392332675 0.183E-03 0.4461127289 0.0164771338 657.9841
120 -154.2392115803 0.183E-03 0.4459912118 0.0164725979 659.1121
121 -154.2392347358 0.183E-03 0.4461271696 0.0164763923 669.0045
122 -154.2392051504 0.183E-03 0.4459462756 0.0164710683 678.6278
124 -154.2392126546 0.181E-03 0.4459715534 0.0164732849 693.3141
126 -154.2391905611 0.179E-03 0.4458097290 0.0164697448 695.4061
128 -154.2391646035 0.173E-03 0.4456451208 0.0164652545 703.3702
132 -154.2391683734 0.174E-03 0.4455243376 0.0164704585 709.2320
134 -154.2391603563 0.173E-03 0.4454911330 0.0164697331 713.1342
135 -154.2391588131 0.172E-03 0.4454958804 0.0164687733 717.0753
138 -154.2391418266 0.168E-03 0.4454521888 0.0164645333 737.5872
143 -154.2392043586 0.163E-03 0.4458676944 0.0164750995 743.2082
144 -154.2391993032 0.162E-03 0.4458659499 0.0164733648 749.4246
146 -154.2392344276 0.161E-03 0.4460833628 0.0164798005 757.2298
147 -154.2392327750 0.160E-03 0.4460767235 0.0164795655 758.4003
148 -154.2392411443 0.159E-03 0.4461489764 0.0164805771 761.1913
149 -154.2392382273 0.158E-03 0.4461473043 0.0164792559 764.1392
152 -154.2392211059 0.156E-03 0.4460700677 0.0164751033 771.5142
154 -154.2392170753 0.154E-03 0.4459951652 0.0164761738 781.4191
155 -154.2391965687 0.155E-03 0.4458265815 0.0164739538 782.6859
156 -154.2391939717 0.154E-03 0.4457797510 0.0164744656 792.7989
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 9.005577 GB ] [ VIRT MEM : 13.171070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4320.339967 s ] [ CPU TIME: 301385.287397 s ] <<<<< ..
* Number of generators 1987129
.. >>>>> [ RES MEM : 9.005577 GB ] [ VIRT MEM : 13.171070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4320.344740 s ] [ CPU TIME: 301385.626055 s ] <<<<< ..
* Number of selectors 1987129
* Number of comb teeth 100
* pt2_n_tasks_max 199
* Number of tasks 2926455
* Number of fragmented tasks 49942
* Number of threads for PT2 72
* Memory (Gb) 28.00783459778875
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1226518905 0.155E-02 0.4518104638 0.0174353321 275.8621
4 -154.1236001960 0.134E-02 0.4588861883 0.0175445906 315.3202
6 -154.1229951564 0.104E-02 0.4555504173 0.0174263338 429.4183
9 -154.1228533877 0.725E-03 0.4548745761 0.0173685186 480.5313
11 -154.1232624372 0.689E-03 0.4580477615 0.0174157743 543.8645
13 -154.1231025531 0.587E-03 0.4574464966 0.0173814924 569.6799
14 -154.1231901658 0.549E-03 0.4585210562 0.0173906877 635.2076
16 -154.1230036301 0.496E-03 0.4573552513 0.0173525302 655.0290
18 -154.1230256890 0.439E-03 0.4572644776 0.0173674386 678.1436
19 -154.1229072978 0.432E-03 0.4567076859 0.0173405320 710.3522
20 -154.1229129247 0.409E-03 0.4568179371 0.0173344839 754.7789
22 -154.1231548992 0.392E-03 0.4584026918 0.0173790337 785.0032
23 -154.1229773417 0.415E-03 0.4573661419 0.0173471871 801.2594
24 -154.1230098124 0.398E-03 0.4575596630 0.0173491962 810.2001
25 -154.1230346546 0.383E-03 0.4576466203 0.0173571848 847.1683
27 -154.1228669493 0.381E-03 0.4564946364 0.0173346986 872.5162
28 -154.1229874972 0.386E-03 0.4573165626 0.0173512471 894.1832
29 -154.1229238786 0.378E-03 0.4570460054 0.0173411943 915.0811
30 -154.1230210436 0.363E-03 0.4571745580 0.0173728423 932.2001
31 -154.1229159153 0.367E-03 0.4564713875 0.0173574863 968.9651
32 -154.1230516235 0.380E-03 0.4570951738 0.0173919733 1010.2693
33 -154.1230562777 0.368E-03 0.4571367958 0.0173937960 1022.5525
34 -154.1230048632 0.361E-03 0.4568773980 0.0173812913 1032.0525
35 -154.1229965358 0.352E-03 0.4565827484 0.0173875370 1091.7415
37 -154.1230664191 0.336E-03 0.4570265774 0.0174000930 1098.5403
38 -154.1230321263 0.329E-03 0.4566990903 0.0173960103 1111.0041
39 -154.1229449837 0.332E-03 0.4561224994 0.0173843751 1141.1969
40 -154.1229807608 0.325E-03 0.4564957258 0.0173868409 1173.9431
41 -154.1229257540 0.322E-03 0.4561149839 0.0173783752 1191.8281
42 -154.1229546203 0.317E-03 0.4559948350 0.0173934341 1231.9312
44 -154.1229657939 0.303E-03 0.4563719731 0.0173869627 1254.8593
45 -154.1229999169 0.298E-03 0.4565726132 0.0173938962 1277.7573
47 -154.1229088282 0.296E-03 0.4558895835 0.0173841115 1292.5574
48 -154.1229572579 0.294E-03 0.4560149619 0.0173996940 1325.9101
50 -154.1229876218 0.254E-03 0.4564057496 0.0173992732 1344.2953
51 -154.1230544635 0.258E-03 0.4565939980 0.0174178903 1428.1831
56 -154.1231626939 0.256E-03 0.4574263611 0.0174318222 1434.4232
58 -154.1231253948 0.249E-03 0.4571506152 0.0174249606 1484.1001
62 -154.1231730819 0.229E-03 0.4576826548 0.0174260573 1530.9571
65 -154.1232035209 0.221E-03 0.4577530134 0.0174354966 1556.7766
67 -154.1232371586 0.217E-03 0.4579134866 0.0174440346 1599.7438
69 -154.1232272867 0.211E-03 0.4577187636 0.0174444538 1602.4061
71 -154.1232391470 0.215E-03 0.4578027740 0.0174463641 1643.3632
74 -154.1231308295 0.218E-03 0.4569669736 0.0174335892 1644.5940
75 -154.1231282312 0.215E-03 0.4569504094 0.0174341926 1677.3761
77 -154.1231043997 0.210E-03 0.4568897784 0.0174274945 1721.1667
78 -154.1230975536 0.207E-03 0.4568619707 0.0174261870 1724.9552
80 -154.1231286028 0.206E-03 0.4570895479 0.0174309154 1790.7193
82 -154.1231064694 0.205E-03 0.4569565075 0.0174259889 1803.1601
85 -154.1231185867 0.200E-03 0.4569670822 0.0174287862 1853.6920
89 -154.1231099906 0.193E-03 0.4568093173 0.0174312958 1860.4394
91 -154.1231667798 0.193E-03 0.4572303612 0.0174387774 1893.4125
93 -154.1232100399 0.192E-03 0.4573901266 0.0174488398 1909.6681
95 -154.1231984852 0.191E-03 0.4573532395 0.0174451183 1926.0363
97 -154.1231623112 0.189E-03 0.4571915634 0.0174371028 1965.4412
101 -154.1231555030 0.183E-03 0.4570221415 0.0174404008 1973.1272
103 -154.1231200568 0.178E-03 0.4569437301 0.0174308815 2025.4541
104 -154.1231140257 0.176E-03 0.4568959179 0.0174308416 2033.0693
105 -154.1231144711 0.174E-03 0.4568580181 0.0174322993 2052.0054
109 -154.1231651088 0.171E-03 0.4570721176 0.0174438090 2096.8681
111 -154.1231536735 0.169E-03 0.4569105569 0.0174454246 2112.6728
112 -154.1231370272 0.169E-03 0.4568335175 0.0174417246 2122.6193
114 -154.1231492689 0.168E-03 0.4568334208 0.0174459928 2148.3032
116 -154.1231615246 0.166E-03 0.4568394843 0.0174500280 2156.8261
117 -154.1231892516 0.167E-03 0.4568638257 0.0174593859 2161.6845
118 -154.1231967695 0.166E-03 0.4568938013 0.0174611741 2163.0490
120 -154.1231292320 0.156E-03 0.4564799189 0.0174493483 2179.4564
121 -154.1231108862 0.156E-03 0.4563580561 0.0174462529 2187.4419
========== ================= =========== =============== =============== =================
n_d = 3729337
Using pt2-matching weight in selection
# PT2 weight 0.9164909 1.091118
# Total weight 0.9164909 2.321625
.. >>>>> [ RES MEM : 10.272842 GB ] [ VIRT MEM : 14.134102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6520.936919 s ] [ CPU TIME: 457716.405833 s ] <<<<< ..
* Number of generators 2579802
.. >>>>> [ RES MEM : 10.272842 GB ] [ VIRT MEM : 14.134102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6520.942829 s ] [ CPU TIME: 457716.830873 s ] <<<<< ..
* Number of selectors 2579802
* Number of comb teeth 100
* pt2_n_tasks_max 258
Using pt2-matching weight in selection
# PT2 weight 0.9345546 1.070028
# Total weight 0.9345546 2.276751
* Correlation ratio 0.8596567755522396
Summary at N_det = 2637040
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15691617 -154.03777074
# Excit. (au) 0.00000000 0.11914543
# Excit. (eV) 0.00000000 3.24211357
# PT2 -0.08227780 0.00015357 -0.08534015 0.00015589
# rPT2 -0.08094429 0.00015108 -0.08387681 0.00015322
#
# E+PT2 -154.23919397 0.00015357 -154.12311089 0.00015589
# E+rPT2 -154.23786046 0.00015108 -154.12164755 0.00015322
# Excit. (au) 0.00000000 0.00021719 0.11608309 0.00021883
# Excit. (eV) 0.00000000 0.00590994 3.15878288 0.00595466
# ============ ============================= =============================
N_det = 2637040
N_states = 2
N_sop = 198016
* State 1
< S^2 > = 2.522826261661291E-012
E = -154.156916170049
Variance = 0.445779751028820
PT norm = 0.128352894889397
PT2 = -8.227780162318257E-002
rPT2 = -8.094428773719554E-002
E+PT2 = -154.239193971672 +/- 1.535738656621189E-004
E+rPT2 = -154.237860457786 +/- 1.510848239237037E-004
* State 2
< S^2 > = 3.121843247378166E-009
E = -154.037770739272
Variance = 0.456358056051663
PT norm = 0.132084264364540
PT2 = -8.534014692831569E-002
rPT2 = -8.387681087397336E-002
E+PT2 = -154.123110886200 +/- 1.558893159982452E-004
E+rPT2 = -154.121647550146 +/- 1.532162662696268E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.119145430776939 3.24211357487079
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.116083085471806 3.15878288212017
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.116212907640175 3.16231552463651
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.543060934630
Vee = 148.630149391845
Vecp = 0.000000000000000E+000
T = 153.917423592696
State 2
---------
Vnn = 98.8385717800406
Ven = -554.569886024656
Vee = 147.935404937864
Vecp = 0.000000000000000E+000
T = 153.758138567480
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0887 -154.27002987
-0.1155 -154.26068660
-0.1624 -154.25637130
-0.2178 -154.25433193
-0.2866 -154.25271972
-0.3528 -154.25179492
-0.4087 -154.25115793
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0900 -154.18055363 0.08947624 2.43477357
-0.1137 -154.15614368 0.10454292 2.84475879
-0.1699 -154.14319465 0.11317665 3.07969471
-0.2409 -154.13881199 0.11551994 3.14345892
-0.3032 -154.13695197 0.11576774 3.15020199
-0.3531 -154.13573364 0.11606128 3.15818961
-0.3971 -154.13483814 0.11631979 3.16522388
=========== =================== =================== ===================
* Number of unique beta determinants 645850
* Number of unique alpha determinants 645850
.. >>>>> [ RES MEM : 9.456825 GB ] [ VIRT MEM : 14.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6970.821959 s ] [ CPU TIME: 489230.728051 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 6366389
* Number of threads for diagonalization 72
* Memory(Gb) 10.35119211301208
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1569161703 0.000000 0.133E-02 -154.0377707399 0.000000 0.118E-02
2 -154.1617769308 0.000000 0.337E-03 -154.0420519250 0.000000 0.120E-03
3 -154.1620897395 0.000000 0.850E-04 -154.0421477783 0.000000 0.201E-04
4 -154.1622477594 0.000000 0.338E-04 -154.0421983048 0.000000 0.188E-04
5 -154.1623088023 0.000000 0.379E-05 -154.0422350165 0.000000 0.153E-05
6 -154.1623190151 0.000000 0.110E-05 -154.0422390894 0.000000 0.270E-06
7 -154.1623216150 0.000000 0.164E-06 -154.0422395959 0.000000 0.246E-07
8 -154.1623219697 0.000000 0.220E-07 -154.0422396488 0.000000 0.298E-08
9 -154.1623220190 0.000000 0.221E-08 -154.0422396550 0.000000 0.557E-09
10 -154.1623220241 0.000000 0.213E-09 -154.0422396554 0.000000 0.540E-09
11 -154.1623220246 0.000000 0.212E-10 -154.0422396551 0.000000 0.141E-09
12 -154.1623220246 -0.000000 0.207E-11 -154.0422396553 0.000000 0.256E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 15.799973 GB ] [ VIRT MEM : 21.263912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12299.278749 s ] [ CPU TIME: 862065.056366 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.064541 GB ] [ VIRT MEM : 13.958233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12299.986490 s ] [ CPU TIME: 862071.975382 s ] <<<<< ..
* Energy of state 1 -154.1623220246020
* S^2 of state 1 -0.2910460204638991E-11
* Energy of state 2 -154.0422396553116
* S^2 of state 2 0.2985899461928104E-09
* Saved determinants 6366389
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9345546 1.070028
# Total weight 0.9345546 2.286370
.. >>>>> [ RES MEM : 8.677940 GB ] [ VIRT MEM : 13.581833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12399.288203 s ] [ CPU TIME: 863137.215360 s ] <<<<< ..
* Number of generators 6179839
.. >>>>> [ RES MEM : 8.677940 GB ] [ VIRT MEM : 13.581833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12399.301861 s ] [ CPU TIME: 863138.197240 s ] <<<<< ..
* Number of selectors 6179839
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1623220246020
* PT2 Energy denominator -154.0422396553116
.. >>>>> [ RES MEM : 10.844589 GB ] [ VIRT MEM : 15.760883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12405.298917 s ] [ CPU TIME: 863395.888323 s ] <<<<< ..
* Number of generators 1847509
.. >>>>> [ RES MEM : 10.844589 GB ] [ VIRT MEM : 15.760883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12405.302996 s ] [ CPU TIME: 863395.892338 s ] <<<<< ..
* Number of selectors 1847509
* Number of comb teeth 100
* pt2_n_tasks_max 185
* Number of tasks 2401501
* Number of fragmented tasks 26601
* Number of threads for PT2 72
* Memory (Gb) 28.78629637669772
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2412037957 0.161E-02 0.4350176322 0.0154839917 317.0517
4 -154.2408527643 0.116E-02 0.4302161936 0.0155134280 362.9492
5 -154.2403564794 0.102E-02 0.4268150042 0.0154136490 381.2205
6 -154.2407411260 0.917E-03 0.4297097313 0.0154564548 416.4112
7 -154.2412145906 0.914E-03 0.4312437987 0.0156105620 463.3289
8 -154.2406360080 0.902E-03 0.4277536593 0.0155084772 505.9630
9 -154.2405494223 0.796E-03 0.4275340882 0.0154772065 532.5313
10 -154.2405721619 0.710E-03 0.4282887959 0.0154600894 550.0019
11 -154.2411944541 0.831E-03 0.4313055531 0.0156045822 572.6779
12 -154.2411204624 0.761E-03 0.4315829483 0.0155645368 584.0590
13 -154.2408622443 0.747E-03 0.4306575633 0.0154986027 637.7729
14 -154.2406153668 0.735E-03 0.4296954943 0.0154404824 671.7440
15 -154.2406150330 0.683E-03 0.4294058704 0.0154483095 684.2030
16 -154.2406263203 0.635E-03 0.4294726536 0.0154438778 688.0516
17 -154.2404056584 0.636E-03 0.4282574658 0.0154000032 711.4095
18 -154.2405147574 0.609E-03 0.4288357510 0.0154210127 739.4030
19 -154.2404303370 0.582E-03 0.4286608040 0.0153934081 778.4498
20 -154.2404116487 0.552E-03 0.4283858470 0.0153927982 810.8880
21 -154.2405112720 0.535E-03 0.4291558663 0.0154058269 827.1979
22 -154.2407194651 0.518E-03 0.4309300642 0.0154273236 842.6509
23 -154.2406485391 0.500E-03 0.4304242090 0.0154154875 879.9608
24 -154.2408465640 0.518E-03 0.4314632823 0.0154591189 883.2926
25 -154.2409357112 0.505E-03 0.4319587593 0.0154748808 935.5840
26 -154.2407972584 0.505E-03 0.4313185303 0.0154429219 938.2492
27 -154.2408956391 0.496E-03 0.4317863873 0.0154660952 994.3648
28 -154.2408792581 0.478E-03 0.4316798624 0.0154609660 1009.5899
29 -154.2409078087 0.444E-03 0.4317172804 0.0154685938 1048.4558
30 -154.2409495137 0.431E-03 0.4316826313 0.0154833098 1073.7484
31 -154.2408990588 0.420E-03 0.4315720454 0.0154657394 1097.5998
32 -154.2409081263 0.407E-03 0.4317138985 0.0154666036 1126.1899
33 -154.2408848359 0.395E-03 0.4316904397 0.0154604470 1138.0141
34 -154.2408116274 0.377E-03 0.4313675843 0.0154425398 1162.6649
35 -154.2408022695 0.366E-03 0.4313344425 0.0154398274 1184.7359
36 -154.2408531582 0.360E-03 0.4318407505 0.0154435338 1215.2030
38 -154.2408073113 0.347E-03 0.4315767120 0.0154371580 1243.7699
39 -154.2407620883 0.341E-03 0.4312902257 0.0154287808 1247.3288
40 -154.2408743735 0.351E-03 0.4320557338 0.0154444108 1287.2369
41 -154.2409009262 0.319E-03 0.4324674095 0.0154415181 1290.6981
42 -154.2409941300 0.325E-03 0.4331122346 0.0154547164 1339.7332
43 -154.2409683342 0.318E-03 0.4329464412 0.0154497560 1347.2411
44 -154.2409718228 0.311E-03 0.4329483855 0.0154505053 1398.8479
45 -154.2409972598 0.305E-03 0.4333991523 0.0154459345 1413.0251
47 -154.2409916391 0.290E-03 0.4333824062 0.0154452075 1452.5494
48 -154.2410789169 0.297E-03 0.4339238649 0.0154605705 1454.7749
50 -154.2410423633 0.289E-03 0.4334297958 0.0154622157 1463.4088
51 -154.2410150092 0.285E-03 0.4332597338 0.0154587894 1486.5300
52 -154.2409875759 0.281E-03 0.4330302321 0.0154551551 1527.4916
54 -154.2410307918 0.272E-03 0.4333320859 0.0154618288 1536.7469
55 -154.2410068154 0.268E-03 0.4331714050 0.0154571599 1564.3639
58 -154.2410306280 0.241E-03 0.4334460516 0.0154571823 1586.7049
60 -154.2410630628 0.239E-03 0.4338711316 0.0154558558 1624.5551
63 -154.2410830772 0.234E-03 0.4338569841 0.0154627172 1647.4158
64 -154.2410960001 0.231E-03 0.4339294437 0.0154646351 1666.1670
68 -154.2410732206 0.227E-03 0.4338206297 0.0154563719 1725.4670
71 -154.2409715012 0.226E-03 0.4332166692 0.0154368363 1748.6675
74 -154.2408645172 0.226E-03 0.4325427702 0.0154180695 1790.1759
77 -154.2409299962 0.232E-03 0.4329590818 0.0154287288 1819.7053
78 -154.2409431271 0.229E-03 0.4330666047 0.0154296886 1882.8269
80 -154.2409410189 0.226E-03 0.4331978261 0.0154250435 1893.1875
82 -154.2409596579 0.221E-03 0.4333409067 0.0154263442 1905.1399
84 -154.2409880263 0.219E-03 0.4335662086 0.0154318000 1945.0823
85 -154.2409748877 0.216E-03 0.4334849886 0.0154291413 1947.5919
89 -154.2409326014 0.199E-03 0.4330071774 0.0154280078 1986.7279
91 -154.2408873756 0.197E-03 0.4326869704 0.0154207494 2013.0709
92 -154.2409215979 0.198E-03 0.4329925642 0.0154235678 2021.2602
93 -154.2409452139 0.197E-03 0.4331749972 0.0154255210 2059.8389
96 -154.2409538826 0.186E-03 0.4332886488 0.0154239889 2064.2838
97 -154.2409563758 0.184E-03 0.4333216072 0.0154239336 2073.8881
101 -154.2410058100 0.182E-03 0.4336972391 0.0154303391 2100.2069
103 -154.2410538907 0.182E-03 0.4340695143 0.0154363236 2114.9307
104 -154.2410418919 0.181E-03 0.4340195312 0.0154338813 2173.8540
109 -154.2409995303 0.176E-03 0.4335148144 0.0154339420 2182.3438
111 -154.2409920761 0.174E-03 0.4334881808 0.0154314769 2253.0106
115 -154.2410059187 0.168E-03 0.4335100218 0.0154354879 2273.2278
121 -154.2409826416 0.169E-03 0.4333300732 0.0154317805 2284.5979
122 -154.2409808470 0.168E-03 0.4333538706 0.0154305286 2333.6869
124 -154.2409488890 0.163E-03 0.4330025607 0.0154307218 2367.0949
125 -154.2409529458 0.162E-03 0.4329722056 0.0154332054 2410.9137
126 -154.2409313799 0.162E-03 0.4327819234 0.0154315579 2414.3660
128 -154.2409240152 0.159E-03 0.4327960279 0.0154281747 2436.8171
129 -154.2409182027 0.158E-03 0.4327256662 0.0154281529 2442.5032
131 -154.2409046682 0.156E-03 0.4325749063 0.0154279846 2451.8917
132 -154.2409004539 0.155E-03 0.4325379476 0.0154272509 2459.3066
136 -154.2409223912 0.154E-03 0.4326154820 0.0154320292 2535.3837
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 12.983334 GB ] [ VIRT MEM : 17.595085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14953.763048 s ] [ CPU TIME: 1044849.714675 s ] <<<<< ..
* Number of generators 4339009
.. >>>>> [ RES MEM : 12.983334 GB ] [ VIRT MEM : 17.595085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14953.772285 s ] [ CPU TIME: 1044849.723834 s ] <<<<< ..
* Number of selectors 4339009
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5871068
* Number of fragmented tasks 52893
* Number of threads for PT2 72
* Memory (Gb) 28.91710582908243
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1248785815 0.164E-02 0.4495989814 0.0165616885 566.6148
4 -154.1239648834 0.141E-02 0.4423067019 0.0164446684 646.4736
5 -154.1239023660 0.989E-03 0.4417812346 0.0164223538 803.3734
6 -154.1230106395 0.123E-02 0.4366307904 0.0162713976 926.3657
7 -154.1234720844 0.114E-02 0.4381192059 0.0163883549 1042.3157
8 -154.1234460115 0.975E-03 0.4384169215 0.0163613394 1110.2436
9 -154.1233913660 0.858E-03 0.4371414110 0.0163840197 1216.5048
10 -154.1233297603 0.767E-03 0.4364472928 0.0163870250 1230.6147
11 -154.1234735089 0.717E-03 0.4364587293 0.0164420765 1320.6854
12 -154.1236393002 0.674E-03 0.4375345029 0.0164794640 1382.2585
13 -154.1233948470 0.668E-03 0.4360818159 0.0164435194 1459.3590
14 -154.1235198722 0.630E-03 0.4369153684 0.0164674283 1553.3122
15 -154.1235084658 0.586E-03 0.4367508117 0.0164679416 1610.0926
16 -154.1237330200 0.582E-03 0.4380884098 0.0164977880 1665.2905
17 -154.1237527934 0.547E-03 0.4380105231 0.0165131079 1688.3586
18 -154.1236578725 0.524E-03 0.4378619551 0.0164792264 1732.9475
19 -154.1238128290 0.519E-03 0.4395289756 0.0164750473 1877.0170
20 -154.1238750953 0.496E-03 0.4402007104 0.0164755523 1965.8445
22 -154.1235936955 0.485E-03 0.4390476714 0.0163996076 2060.6645
24 -154.1237093458 0.453E-03 0.4398019644 0.0164154987 2161.4098
25 -154.1236260551 0.442E-03 0.4393144878 0.0163996775 2178.8185
26 -154.1235566830 0.431E-03 0.4390716323 0.0163848302 2203.4358
27 -154.1236877479 0.435E-03 0.4397223271 0.0164113184 2296.2085
28 -154.1237542826 0.424E-03 0.4399504345 0.0164293986 2397.3626
29 -154.1237716540 0.434E-03 0.4401804184 0.0164282329 2480.4147
30 -154.1237564356 0.419E-03 0.4400467451 0.0164264834 2540.1857
31 -154.1237688272 0.406E-03 0.4399859465 0.0164335915 2578.3267
32 -154.1237894740 0.393E-03 0.4400262451 0.0164395971 2710.5687
33 -154.1238195350 0.382E-03 0.4400081128 0.0164521130 2738.4359
34 -154.1237882895 0.360E-03 0.4399259072 0.0164404640 2833.3240
35 -154.1238123102 0.350E-03 0.4401118384 0.0164462824 2887.8689
36 -154.1238066407 0.340E-03 0.4398317461 0.0164538342 2897.6327
37 -154.1237833402 0.332E-03 0.4398032982 0.0164481787 2929.7375
38 -154.1237955132 0.323E-03 0.4399619237 0.0164478895 2977.8546
39 -154.1238565406 0.321E-03 0.4401648418 0.0164638761 3008.0853
40 -154.1239074003 0.317E-03 0.4407175007 0.0164648361 3081.9985
41 -154.1239180747 0.309E-03 0.4411245202 0.0164557064 3124.5666
42 -154.1239010777 0.293E-03 0.4412389139 0.0164422813 3252.9986
43 -154.1239672815 0.293E-03 0.4419206336 0.0164474125 3287.5777
45 -154.1239062544 0.285E-03 0.4415668471 0.0164338982 3335.2846
46 -154.1238825363 0.280E-03 0.4415600260 0.0164273041 3341.1257
47 -154.1239039562 0.275E-03 0.4418606802 0.0164254870 3425.2415
48 -154.1239292262 0.270E-03 0.4421659401 0.0164243645 3467.2496
49 -154.1239460636 0.265E-03 0.4421974309 0.0164297270 3507.3136
50 -154.1239294420 0.260E-03 0.4420341069 0.0164278411 3614.6889
51 -154.1240478628 0.265E-03 0.4428347264 0.0164419693 3645.7012
52 -154.1240144923 0.262E-03 0.4427175838 0.0164347807 3687.0912
53 -154.1239895813 0.259E-03 0.4426585157 0.0164279751 3694.8627
54 -154.1239170295 0.264E-03 0.4421058912 0.0164190589 3756.2127
55 -154.1238642397 0.265E-03 0.4417413603 0.0164104858 3780.3987
56 -154.1239293773 0.268E-03 0.4421526047 0.0164208759 3784.1855
58 -154.1238723193 0.262E-03 0.4416624575 0.0164132019 3892.4237
60 -154.1239738029 0.270E-03 0.4423617088 0.0164288848 3933.9988
62 -154.1240130375 0.261E-03 0.4424213958 0.0164442853 3961.2856
63 -154.1240423494 0.259E-03 0.4425913643 0.0164495989 4062.4537
64 -154.1240583833 0.255E-03 0.4427374483 0.0164506208 4079.1995
67 -154.1240584310 0.245E-03 0.4428890405 0.0164470987 4112.1005
68 -154.1241073458 0.247E-03 0.4432777304 0.0164524895 4127.5786
69 -154.1240839876 0.244E-03 0.4430456402 0.0164520095 4217.7554
71 -154.1241336266 0.250E-03 0.4432113272 0.0164649279 4274.4168
72 -154.1240922743 0.250E-03 0.4429625335 0.0164570419 4301.3810
74 -154.1240818499 0.236E-03 0.4427470926 0.0164621708 4402.2093
76 -154.1240655045 0.231E-03 0.4426707346 0.0164580268 4431.8965
77 -154.1240513105 0.228E-03 0.4425628427 0.0164565490 4473.9028
78 -154.1240023935 0.230E-03 0.4422701847 0.0164477060 4509.8575
79 -154.1239823922 0.228E-03 0.4421747265 0.0164427748 4543.5164
80 -154.1239679809 0.226E-03 0.4421594817 0.0164377381 4590.6985
81 -154.1239594330 0.223E-03 0.4421952753 0.0164337493 4638.0687
82 -154.1239891687 0.222E-03 0.4423748863 0.0164383376 4645.0774
83 -154.1239984680 0.220E-03 0.4424927405 0.0164381228 4669.5825
84 -154.1239888053 0.217E-03 0.4423905506 0.0164378399 4734.5091
85 -154.1239876401 0.215E-03 0.4424152149 0.0164367014 4787.8789
87 -154.1240533317 0.214E-03 0.4429585307 0.0164430147 4837.9526
88 -154.1240317542 0.213E-03 0.4429031198 0.0164376359 4942.5626
91 -154.1241059869 0.212E-03 0.4432715760 0.0164518482 4990.8994
92 -154.1241046818 0.210E-03 0.4432616823 0.0164516152 5075.7853
95 -154.1241080287 0.206E-03 0.4434572235 0.0164463003 5085.0582
96 -154.1241273747 0.205E-03 0.4434932288 0.0164516943 5112.2567
97 -154.1241304332 0.202E-03 0.4435794198 0.0164507248 5166.3453
98 -154.1241258393 0.200E-03 0.4435294322 0.0164513222 5199.2385
100 -154.1240925567 0.198E-03 0.4433215713 0.0164455294 5254.9518
103 -154.1240889392 0.193E-03 0.4434994652 0.0164397953 5265.7025
104 -154.1241175064 0.188E-03 0.4436007962 0.0164472184 5329.4036
105 -154.1241248389 0.186E-03 0.4436776453 0.0164471747 5393.4540
107 -154.1241583221 0.185E-03 0.4438105807 0.0164551125 5409.3386
109 -154.1241244107 0.183E-03 0.4437008756 0.0164466173 5433.2635
110 -154.1241304749 0.182E-03 0.4437331605 0.0164477401 5447.5748
111 -154.1241475667 0.181E-03 0.4439264183 0.0164482218 5545.3055
112 -154.1241414841 0.179E-03 0.4438757166 0.0164478262 5588.0485
114 -154.1241507493 0.177E-03 0.4438389068 0.0164520686 5614.8580
115 -154.1241219154 0.178E-03 0.4436897702 0.0164467192 5683.1917
118 -154.1240937261 0.174E-03 0.4435400865 0.0164402260 5704.9368
119 -154.1240935381 0.173E-03 0.4436108621 0.0164381136 5717.6016
120 -154.1240695101 0.173E-03 0.4434640717 0.0164343322 5797.0514
122 -154.1240241655 0.171E-03 0.4432572430 0.0164236867 5854.5377
123 -154.1240273783 0.169E-03 0.4432782794 0.0164246355 5869.0017
124 -154.1240341855 0.168E-03 0.4433237956 0.0164253428 5998.7356
126 -154.1240405087 0.166E-03 0.4433429387 0.0164267224 6007.2496
127 -154.1240293894 0.165E-03 0.4432917530 0.0164247113 6017.3589
128 -154.1240151861 0.164E-03 0.4432918030 0.0164193911 6085.9826
129 -154.1239975136 0.164E-03 0.4431442649 0.0164176989 6099.3675
131 -154.1239904138 0.161E-03 0.4430596564 0.0164176428 6142.1450
132 -154.1239851990 0.160E-03 0.4429933429 0.0164176639 6160.4784
134 -154.1240172614 0.160E-03 0.4431428152 0.0164252516 6176.2636
135 -154.1240426120 0.161E-03 0.4432763266 0.0164309497 6190.2332
136 -154.1240589131 0.160E-03 0.4433659463 0.0164340714 6222.4766
========== ================= =========== =============== =============== =================
n_d = 9003433
Using pt2-matching weight in selection
# PT2 weight 0.9345546 1.070028
# Total weight 0.9345546 2.286370
.. >>>>> [ RES MEM : 13.253735 GB ] [ VIRT MEM : 16.942844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21202.444357 s ] [ CPU TIME: 1489883.852965 s ] <<<<< ..
* Number of generators 6179839
.. >>>>> [ RES MEM : 13.253735 GB ] [ VIRT MEM : 16.942844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21202.457393 s ] [ CPU TIME: 1489883.865915 s ] <<<<< ..
* Number of selectors 6179839
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8393065 1.191460
# Total weight 0.8393065 2.545836
* Correlation ratio 0.8660802248293391
Summary at N_det = 6366389
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16232202 -154.04223966
# Excit. (au) 0.00000000 0.12008237
# Excit. (eV) 0.00000000 3.26760898
# PT2 -0.07869966 0.00014752 -0.08181926 0.00016034
# rPT2 -0.07750253 0.00014528 -0.08049637 0.00015775
#
# E+PT2 -154.24102169 0.00014752 -154.12405891 0.00016034
# E+rPT2 -154.23982456 0.00014528 -154.12273603 0.00015775
# Excit. (au) 0.00000000 0.00020863 0.11696277 0.00021788
# Excit. (eV) 0.00000000 0.00567711 3.18272044 0.00592890
# ============ ============================= =============================
N_det = 6366389
N_states = 2
N_sop = 354273
* State 1
< S^2 > = -2.910460204638991E-012
E = -154.162322024602
Variance = 0.433294846607021
PT norm = 0.124283195356502
PT2 = -7.869966271560026E-002
rPT2 = -7.750253433918314E-002
E+PT2 = -154.241021687318 +/- 1.475234696502189E-004
E+rPT2 = -154.239824558941 +/- 1.452794380290926E-004
* State 2
< S^2 > = 2.985899461928104E-010
E = -154.042239655312
Variance = 0.443365946317402
PT norm = 0.128195442254966
PT2 = -8.181925779896898E-002
rPT2 = -8.049637462966085E-002
E+PT2 = -154.124058913111 +/- 1.603426611783903E-004
E+rPT2 = -154.122736029941 +/- 1.577501833986953E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.120082369290344 3.26760898038758
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.116962774206975 3.18272044121376
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.117088528999858 3.18614240476243
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.541337507127
Vee = 148.614513988051
Vecp = 0.000000000000000E+000
T = 153.925929714434
State 2
---------
Vnn = 98.8385717800406
Ven = -554.660124991419
Vee = 148.002403785983
Vecp = 0.000000000000000E+000
T = 153.776909770084
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0809 -154.28405283
-0.0887 -154.27385424
-0.1155 -154.26284388
-0.1624 -154.25794756
-0.2178 -154.25567900
-0.2866 -154.25397299
-0.3528 -154.25297457
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0839 -154.14865537 0.13539746 3.68435410
-0.0900 -154.17004065 0.10381359 2.82491265
-0.1137 -154.15693146 0.10591242 2.88202495
-0.1699 -154.14483038 0.11311718 3.07807635
-0.2409 -154.14039152 0.11528748 3.13713341
-0.3032 -154.13846832 0.11550467 3.14304352
-0.3531 -154.13723414 0.11574043 3.14945869
=========== =================== =================== ===================
* Number of unique beta determinants 1390406
* Number of unique alpha determinants 1390406
.. >>>>> [ RES MEM : 14.724373 GB ] [ VIRT MEM : 20.803062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23423.956734 s ] [ CPU TIME: 1644440.082893 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 15369849
* Number of threads for diagonalization 72
* Memory(Gb) 24.49114487692714
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1623220250 0.000000 0.879E-03 -154.0422396563 0.000000 0.948E-03
2 -154.1657567712 0.000000 0.131E-03 -154.0459567280 0.000000 0.768E-04
3 -154.1658753010 0.000000 0.291E-04 -154.0460172807 0.000000 0.994E-05
4 -154.1659355115 0.000000 0.138E-04 -154.0460314721 0.000000 0.144E-05
5 -154.1659680750 0.000000 0.188E-05 -154.0460354096 0.000000 0.417E-06
6 -154.1659742313 0.000000 0.666E-06 -154.0460370226 0.000000 0.116E-06
7 -154.1659755968 0.000000 0.112E-06 -154.0460372469 0.000000 0.897E-08
8 -154.1659758163 0.000000 0.187E-07 -154.0460372651 0.000000 0.827E-09
9 -154.1659758648 0.000000 0.322E-08 -154.0460372667 0.000000 0.648E-10
10 -154.1659758727 0.000000 0.347E-09 -154.0460372668 0.000000 0.827E-11
11 -154.1659758735 0.000000 0.300E-10 -154.0460372668 0.000000 0.466E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 30.280830 GB ] [ VIRT MEM : 38.412937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47418.243401 s ] [ CPU TIME: 3308910.491181 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.707031 GB ] [ VIRT MEM : 20.776691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47419.853613 s ] [ CPU TIME: 3308917.920806 s ] <<<<< ..
* Energy of state 1 -154.1659758734997
* S^2 of state 1 0.2017023623279579E-12
* Energy of state 2 -154.0460372668200
* S^2 of state 2 0.5481135503666599E-09
* Saved determinants 15369849
Using pt2-matching weight in selection
# PT2 weight 0.8393065 1.191460
# Total weight 0.8393065 2.541762
.. >>>>> [ RES MEM : 13.116199 GB ] [ VIRT MEM : 16.831211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47660.783595 s ] [ CPU TIME: 3311338.905938 s ] <<<<< ..
* Number of generators 14811643
.. >>>>> [ RES MEM : 13.116199 GB ] [ VIRT MEM : 16.831211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47660.817000 s ] [ CPU TIME: 3311341.305905 s ] <<<<< ..
* Number of selectors 14811643
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1659758734997
* PT2 Energy denominator -154.0460372668200
.. >>>>> [ RES MEM : 15.184490 GB ] [ VIRT MEM : 18.927742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47673.815224 s ] [ CPU TIME: 3311967.664146 s ] <<<<< ..
* Number of generators 4008478
.. >>>>> [ RES MEM : 15.184490 GB ] [ VIRT MEM : 18.927742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47673.824022 s ] [ CPU TIME: 3311967.672867 s ] <<<<< ..
* Number of selectors 4008478
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5002079
* Number of fragmented tasks 27602
* Number of threads for PT2 72
* Memory (Gb) 27.55915024526417
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2417622876 0.105E-02 0.4165209029 0.0148890093 858.7561
4 -154.2423224658 0.945E-03 0.4217241156 0.0149028235 975.8990
5 -154.2426884473 0.814E-03 0.4236853497 0.0149620404 1052.2392
6 -154.2430761940 0.773E-03 0.4261996668 0.0150206516 1174.1544
7 -154.2431858925 0.629E-03 0.4272700609 0.0150334101 1278.5301
8 -154.2434217198 0.594E-03 0.4304147017 0.0150265791 1443.7611
9 -154.2431017006 0.617E-03 0.4288792831 0.0149634964 1551.4031
10 -154.2429083696 0.562E-03 0.4273185837 0.0149465840 1639.3641
11 -154.2433114512 0.654E-03 0.4303854394 0.0149968722 1751.2701
12 -154.2432358048 0.600E-03 0.4296074542 0.0149904576 1811.7171
13 -154.2432846408 0.553E-03 0.4301710017 0.0149935249 1896.3954
14 -154.2433606457 0.517E-03 0.4303386939 0.0150108517 2057.2927
15 -154.2432371664 0.490E-03 0.4295083972 0.0149915802 2128.3081
16 -154.2430303178 0.504E-03 0.4284525980 0.0149544888 2130.4711
17 -154.2431206123 0.481E-03 0.4289612621 0.0149689570 2197.1941
18 -154.2431280240 0.453E-03 0.4292721824 0.0149625585 2333.0051
19 -154.2429956582 0.410E-03 0.4283966965 0.0149398560 2462.2916
20 -154.2428593120 0.412E-03 0.4278114132 0.0149090654 2579.1154
21 -154.2428949611 0.394E-03 0.4278886784 0.0149175832 2623.1996
22 -154.2428633934 0.376E-03 0.4276559485 0.0149129124 2696.6618
23 -154.2427739762 0.371E-03 0.4269971942 0.0149007415 2704.5145
24 -154.2427875025 0.355E-03 0.4273873569 0.0148947756 2824.1161
25 -154.2427771953 0.341E-03 0.4273347922 0.0148914206 2846.7361
26 -154.2426652912 0.351E-03 0.4266269481 0.0148685367 2852.1852
27 -154.2427198207 0.342E-03 0.4266492567 0.0148859541 3013.6801
28 -154.2426763627 0.333E-03 0.4264186345 0.0148773269 3087.6526
29 -154.2426569000 0.322E-03 0.4262271439 0.0148780425 3243.3342
30 -154.2426159847 0.313E-03 0.4257475526 0.0148775461 3323.5458
31 -154.2426176018 0.303E-03 0.4257413147 0.0148798801 3394.6391
32 -154.2425562317 0.300E-03 0.4252481018 0.0148736833 3498.2805
33 -154.2425027223 0.295E-03 0.4251431985 0.0148570406 3550.5661
34 -154.2424088257 0.294E-03 0.4245932238 0.0148400098 3650.0811
35 -154.2424904640 0.297E-03 0.4252146875 0.0148514867 3672.5031
36 -154.2424303616 0.295E-03 0.4247974159 0.0148421247 3782.2042
37 -154.2424353340 0.287E-03 0.4249678920 0.0148395662 3827.6511
39 -154.2424346275 0.281E-03 0.4247359417 0.0148450753 3868.0910
40 -154.2424021291 0.286E-03 0.4245767662 0.0148352716 3917.7341
41 -154.2424128108 0.279E-03 0.4246905975 0.0148354306 4025.5943
42 -154.2425010296 0.287E-03 0.4252673672 0.0148499747 4129.2562
43 -154.2425369372 0.282E-03 0.4254899899 0.0148556073 4216.2881
45 -154.2425403310 0.277E-03 0.4255431760 0.0148554091 4312.8542
46 -154.2424162250 0.309E-03 0.4248596548 0.0148314789 4315.0151
47 -154.2423795206 0.305E-03 0.4247132390 0.0148223267 4410.2892
48 -154.2423957415 0.299E-03 0.4248478158 0.0148250036 4427.7922
49 -154.2424049857 0.293E-03 0.4247583767 0.0148310928 4455.5261
50 -154.2423945526 0.287E-03 0.4246724380 0.0148311052 4601.3931
51 -154.2423680200 0.283E-03 0.4244547768 0.0148294291 4622.4110
52 -154.2423650664 0.277E-03 0.4246052965 0.0148220570 4681.4044
54 -154.2423654940 0.272E-03 0.4246804814 0.0148202142 4763.9201
55 -154.2423194354 0.271E-03 0.4244061801 0.0148116177 4837.8171
56 -154.2423296875 0.253E-03 0.4244694216 0.0148106245 4866.8212
57 -154.2422946649 0.251E-03 0.4243998072 0.0148009647 4880.4322
58 -154.2423054847 0.247E-03 0.4244179815 0.0148043020 4944.5841
60 -154.2423507641 0.242E-03 0.4248869000 0.0148078086 4984.3021
61 -154.2422740688 0.250E-03 0.4243797225 0.0147954145 5043.3008
62 -154.2422898488 0.247E-03 0.4244826888 0.0147976042 5068.5151
63 -154.2422784074 0.243E-03 0.4243360327 0.0147974696 5156.8432
64 -154.2423220388 0.243E-03 0.4245425001 0.0148065079 5170.4572
67 -154.2422982089 0.239E-03 0.4243857264 0.0148037418 5187.6621
68 -154.2422494660 0.241E-03 0.4240242163 0.0147967703 5234.1213
69 -154.2422534235 0.237E-03 0.4240729718 0.0147967400 5372.7341
72 -154.2422638149 0.228E-03 0.4242263000 0.0147970670 5381.8863
73 -154.2422513681 0.225E-03 0.4241210316 0.0147959259 5399.0582
74 -154.2422514713 0.222E-03 0.4242044312 0.0147923651 5489.5879
75 -154.2422402219 0.219E-03 0.4242165529 0.0147874540 5523.2984
76 -154.2422292906 0.216E-03 0.4241150617 0.0147863815 5547.9755
77 -154.2422217690 0.214E-03 0.4240663053 0.0147855034 5629.5642
78 -154.2422609955 0.215E-03 0.4243611206 0.0147903059 5706.0174
79 -154.2422904876 0.214E-03 0.4245453544 0.0147951657 5712.9978
80 -154.2422984431 0.211E-03 0.4246024462 0.0147966110 5782.3053
81 -154.2422603479 0.212E-03 0.4244900154 0.0147868244 5784.1081
82 -154.2422276998 0.212E-03 0.4243064036 0.0147810319 5857.8505
84 -154.2422349795 0.207E-03 0.4243755359 0.0147810629 5908.6650
85 -154.2422708173 0.200E-03 0.4245578576 0.0147869782 5953.7961
86 -154.2422933738 0.199E-03 0.4247187123 0.0147897811 6014.5411
87 -154.2423048869 0.197E-03 0.4247406242 0.0147928579 6040.6314
88 -154.2423011803 0.195E-03 0.4247582903 0.0147911282 6115.9573
90 -154.2423274030 0.195E-03 0.4248021615 0.0147987362 6117.6972
91 -154.2423119342 0.194E-03 0.4247305628 0.0147961372 6191.3197
92 -154.2423150156 0.192E-03 0.4247122026 0.0147981605 6254.2162
93 -154.2423131781 0.190E-03 0.4247083614 0.0147979109 6296.5303
96 -154.2422547125 0.182E-03 0.4244685917 0.0147853546 6339.6946
97 -154.2422346831 0.182E-03 0.4243329114 0.0147820759 6399.9511
98 -154.2422338632 0.180E-03 0.4242874307 0.0147829159 6439.7652
100 -154.2422073251 0.177E-03 0.4240722459 0.0147803349 6454.5845
101 -154.2421542481 0.183E-03 0.4236972243 0.0147725838 6466.8134
103 -154.2421818820 0.182E-03 0.4238926110 0.0147757772 6542.7005
104 -154.2421684381 0.181E-03 0.4237796922 0.0147738170 6643.3765
105 -154.2421546929 0.180E-03 0.4236568053 0.0147723723 6697.6501
107 -154.2421790209 0.177E-03 0.4238658344 0.0147755129 6708.3495
108 -154.2421859840 0.176E-03 0.4240021699 0.0147742726 6749.0041
110 -154.2422187238 0.172E-03 0.4242447972 0.0147782187 6770.2053
111 -154.2422050908 0.171E-03 0.4241689052 0.0147754918 6813.8617
112 -154.2421875740 0.170E-03 0.4240840586 0.0147719817 6820.3239
113 -154.2421912463 0.168E-03 0.4241296185 0.0147722790 6874.8762
114 -154.2422126527 0.168E-03 0.4242888574 0.0147749395 6982.3757
115 -154.2422229573 0.167E-03 0.4243098656 0.0147782277 6987.2113
117 -154.2422119031 0.165E-03 0.4242167360 0.0147771130 6991.0601
118 -154.2422057211 0.163E-03 0.4241364079 0.0147775864 7019.7982
120 -154.2421996250 0.164E-03 0.4241079696 0.0147765639 7095.2516
122 -154.2421836716 0.164E-03 0.4239971236 0.0147741407 7112.5094
123 -154.2421873800 0.163E-03 0.4239968293 0.0147739513 7239.6141
124 -154.2421621978 0.163E-03 0.4238263011 0.0147707560 7286.3992
125 -154.2421725574 0.162E-03 0.4239210369 0.0147715025 7357.4651
126 -154.2421610681 0.162E-03 0.4238406060 0.0147701772 7384.2671
127 -154.2421618638 0.160E-03 0.4238827945 0.0147695187 7391.4338
128 -154.2421585356 0.159E-03 0.4238205222 0.0147699242 7478.5465
129 -154.2421498213 0.158E-03 0.4237724573 0.0147688708 7479.6071
131 -154.2421627454 0.156E-03 0.4239289032 0.0147692339 7517.7412
134 -154.2421919676 0.156E-03 0.4242016423 0.0147721542 7533.3693
136 -154.2422035419 0.150E-03 0.4242014664 0.0147764616 7615.0661
137 -154.2422015840 0.149E-03 0.4241748432 0.0147769614 7639.4701
138 -154.2422013382 0.148E-03 0.4241733251 0.0147766339 7676.9172
139 -154.2422059217 0.147E-03 0.4241307756 0.0147793760 7717.6490
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 16.048798 GB ] [ VIRT MEM : 20.018578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55409.906315 s ] [ CPU TIME: 3864330.496498 s ] <<<<< ..
* Number of generators 10840965
.. >>>>> [ RES MEM : 16.048798 GB ] [ VIRT MEM : 20.018578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55409.930312 s ] [ CPU TIME: 3864330.520382 s ] <<<<< ..
* Number of selectors 10840965
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 12379091
* Number of fragmented tasks 54102
* Number of threads for PT2 72
* Memory (Gb) 27.89691152255982
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1257808263 0.186E-02 0.4348645962 0.0158617360 1019.4159
4 -154.1262403187 0.126E-02 0.4407587648 0.0158505489 1223.7479
5 -154.1262559986 0.104E-02 0.4413150639 0.0158322077 1513.5983
6 -154.1261057186 0.856E-03 0.4404789631 0.0157900960 1693.0128
7 -154.1265476890 0.852E-03 0.4434677130 0.0158701982 1879.8219
8 -154.1262905671 0.824E-03 0.4416454585 0.0158329649 2065.0058
9 -154.1263858281 0.730E-03 0.4427279377 0.0158399256 2268.7421
10 -154.1263713770 0.643E-03 0.4422562597 0.0158467682 2369.2411
11 -154.1265026498 0.595E-03 0.4422292438 0.0158992266 2452.0330
12 -154.1264218049 0.548E-03 0.4419684156 0.0158851498 2644.9711
13 -154.1259761155 0.679E-03 0.4395099806 0.0158033448 2794.3669
14 -154.1263761402 0.748E-03 0.4414020590 0.0158947363 3002.2318
15 -154.1261762922 0.654E-03 0.4404074475 0.0158400210 3069.0069
16 -154.1262691150 0.618E-03 0.4413872962 0.0158439582 3109.2849
17 -154.1263288123 0.583E-03 0.4417168736 0.0158582919 3174.9631
18 -154.1263071795 0.550E-03 0.4418627915 0.0158472211 3353.5480
19 -154.1263217133 0.520E-03 0.4415741514 0.0158624988 3517.9545
20 -154.1263958234 0.486E-03 0.4422290654 0.0158653078 3665.2849
21 -154.1263986652 0.462E-03 0.4420633537 0.0158706892 3759.3899
22 -154.1260020490 0.596E-03 0.4394437447 0.0158074257 3871.2128
23 -154.1259975117 0.569E-03 0.4393512974 0.0158115529 3988.9958
24 -154.1259950097 0.544E-03 0.4392217228 0.0158166911 4079.5681
25 -154.1260965490 0.532E-03 0.4401885464 0.0158208331 4179.3760
26 -154.1260894872 0.511E-03 0.4400049630 0.0158241693 4265.5209
27 -154.1260309849 0.495E-03 0.4395012427 0.0158179785 4389.9483
28 -154.1259336238 0.487E-03 0.4389671548 0.0158002614 4534.5130
29 -154.1260390816 0.481E-03 0.4397261149 0.0158137458 4798.9309
30 -154.1261240264 0.473E-03 0.4402555384 0.0158291993 4875.7149
31 -154.1259928697 0.476E-03 0.4394687831 0.0158069607 4906.8342
32 -154.1258853803 0.473E-03 0.4389411925 0.0157835662 5124.7299
33 -154.1258697911 0.459E-03 0.4387479768 0.0157859315 5148.9740
34 -154.1258041076 0.450E-03 0.4382875442 0.0157777640 5392.0349
35 -154.1257500437 0.440E-03 0.4377914315 0.0157727997 5431.0332
36 -154.1258026069 0.431E-03 0.4377515613 0.0157932495 5523.1007
37 -154.1257284754 0.425E-03 0.4370831737 0.0157869333 5638.1769
38 -154.1257561754 0.415E-03 0.4369854333 0.0158020583 5664.6019
39 -154.1258099452 0.408E-03 0.4372976028 0.0158107921 5739.8869
40 -154.1257850435 0.398E-03 0.4370846587 0.0158088342 5890.2003
41 -154.1256892990 0.400E-03 0.4365632992 0.0157893650 6064.0911
42 -154.1257883280 0.396E-03 0.4373043761 0.0157993106 6184.2480
43 -154.1257836769 0.386E-03 0.4373606853 0.0157960296 6368.4009
45 -154.1258874120 0.376E-03 0.4381000972 0.0158122382 6428.8181
46 -154.1258928374 0.368E-03 0.4381965354 0.0158122165 6478.3619
47 -154.1259503098 0.365E-03 0.4387021731 0.0158185016 6637.7069
48 -154.1259777570 0.358E-03 0.4387166905 0.0158270269 6651.1730
49 -154.1260317515 0.355E-03 0.4391188939 0.0158334221 6734.1022
50 -154.1260499585 0.348E-03 0.4393420513 0.0158342353 6854.8679
51 -154.1260338703 0.336E-03 0.4391692740 0.0158354540 6970.3771
52 -154.1260166745 0.329E-03 0.4391547266 0.0158297143 7002.2719
53 -154.1259669246 0.327E-03 0.4387796344 0.0158235377 7105.1054
54 -154.1259148418 0.325E-03 0.4383498893 0.0158174134 7129.6430
55 -154.1259067780 0.319E-03 0.4382175244 0.0158169524 7251.0369
56 -154.1258549239 0.318E-03 0.4380421452 0.0158042566 7260.5836
58 -154.1259248108 0.311E-03 0.4385255568 0.0158156469 7361.0576
59 -154.1258169339 0.324E-03 0.4378260019 0.0157982026 7419.8721
60 -154.1257937674 0.320E-03 0.4378034391 0.0157896558 7450.4349
61 -154.1257315376 0.320E-03 0.4374603761 0.0157781498 7535.4911
62 -154.1258094233 0.304E-03 0.4379180449 0.0157894017 7647.1888
63 -154.1259021761 0.314E-03 0.4384230979 0.0158066041 7775.9868
64 -154.1258523546 0.313E-03 0.4381267049 0.0157983842 7782.9779
65 -154.1257908027 0.314E-03 0.4377973742 0.0157874116 7819.3370
67 -154.1257116929 0.314E-03 0.4373753461 0.0157716618 7872.7199
68 -154.1256714977 0.312E-03 0.4371502112 0.0157637596 7962.0729
69 -154.1256380376 0.309E-03 0.4368571093 0.0157599137 8084.7532
71 -154.1255868760 0.305E-03 0.4366362348 0.0157487388 8199.8323
72 -154.1255646755 0.302E-03 0.4364852759 0.0157461423 8203.2871
74 -154.1255284843 0.299E-03 0.4361203882 0.0157444329 8357.1373
76 -154.1254671807 0.297E-03 0.4356524821 0.0157358053 8439.5720
77 -154.1254520969 0.294E-03 0.4355300135 0.0157344662 8538.3298
78 -154.1254216108 0.291E-03 0.4352806848 0.0157312499 8645.4257
80 -154.1253945131 0.289E-03 0.4351900059 0.0157255280 8795.3211
81 -154.1253773867 0.286E-03 0.4350779760 0.0157215930 8832.4570
82 -154.1253499971 0.284E-03 0.4349133294 0.0157167856 8952.4259
84 -154.1253579567 0.280E-03 0.4349370969 0.0157204099 9021.4429
85 -154.1254317325 0.275E-03 0.4352278361 0.0157388737 9051.1286
86 -154.1254354903 0.272E-03 0.4351643723 0.0157424812 9128.0199
87 -154.1254605003 0.270E-03 0.4353750520 0.0157450178 9275.8837
89 -154.1254626560 0.267E-03 0.4353995985 0.0157451833 9372.9572
91 -154.1254408453 0.261E-03 0.4353276152 0.0157387638 9466.2326
92 -154.1254205139 0.259E-03 0.4351106095 0.0157377750 9530.9809
93 -154.1253701995 0.261E-03 0.4347176571 0.0157306526 9579.8589
94 -154.1253996813 0.260E-03 0.4349143034 0.0157350840 9651.6749
95 -154.1253964845 0.258E-03 0.4349091742 0.0157335840 9690.3682
96 -154.1254468375 0.260E-03 0.4353724216 0.0157378421 9798.3219
97 -154.1254387785 0.257E-03 0.4352880894 0.0157373023 9859.9905
98 -154.1254154116 0.256E-03 0.4351031483 0.0157346011 9882.4509
100 -154.1254430859 0.243E-03 0.4353324634 0.0157353127 9921.3495
102 -154.1253481831 0.249E-03 0.4347153127 0.0157197870 9936.2702
103 -154.1253569790 0.247E-03 0.4348362601 0.0157192825 10073.1449
104 -154.1253403415 0.245E-03 0.4347593509 0.0157153600 10213.1629
105 -154.1253554792 0.243E-03 0.4348367074 0.0157177558 10295.6310
106 -154.1253331297 0.242E-03 0.4348005071 0.0157109416 10332.7540
109 -154.1253490592 0.236E-03 0.4348386933 0.0157153929 10388.5420
110 -154.1253566419 0.234E-03 0.4348971294 0.0157163719 10437.1511
111 -154.1253491583 0.232E-03 0.4349619232 0.0157126261 10577.3479
113 -154.1253172292 0.229E-03 0.4348417895 0.0157059953 10686.9489
114 -154.1253596158 0.230E-03 0.4351319964 0.0157118283 10726.1231
115 -154.1253743328 0.228E-03 0.4352242906 0.0157147905 10816.1429
118 -154.1253129359 0.226E-03 0.4347513202 0.0157065811 10887.2358
119 -154.1253094947 0.224E-03 0.4347537100 0.0157050351 10932.7131
120 -154.1252731931 0.225E-03 0.4345836530 0.0156980714 11032.5208
122 -154.1252665477 0.222E-03 0.4345414978 0.0156980151 11092.0079
123 -154.1252783068 0.220E-03 0.4346797462 0.0156979646 11209.4299
124 -154.1252558268 0.219E-03 0.4345148563 0.0156946273 11346.1929
125 -154.1252926232 0.221E-03 0.4348146657 0.0156992231 11415.1842
126 -154.1252937808 0.219E-03 0.4347998879 0.0157002369 11509.5055
127 -154.1252800053 0.218E-03 0.4347116529 0.0156980154 11510.8949
128 -154.1252902313 0.214E-03 0.4347428290 0.0157022827 11577.2395
129 -154.1252887486 0.212E-03 0.4347932431 0.0157000190 11589.2103
131 -154.1252527493 0.211E-03 0.4346677810 0.0156912710 11692.6248
133 -154.1253002924 0.210E-03 0.4349997749 0.0156985940 11784.5530
134 -154.1253300956 0.211E-03 0.4351499192 0.0157040647 11803.5749
135 -154.1253177559 0.210E-03 0.4350882900 0.0157013709 11897.6580
136 -154.1253173716 0.208E-03 0.4350644492 0.0157021453 11910.5003
137 -154.1252866547 0.209E-03 0.4349081420 0.0156956132 12019.6061
138 -154.1252881440 0.207E-03 0.4349694384 0.0156941590 12097.6212
141 -154.1253158490 0.204E-03 0.4351291484 0.0156988249 12163.2057
142 -154.1253571732 0.206E-03 0.4353794854 0.0157058987 12266.6856
143 -154.1253447334 0.205E-03 0.4353428015 0.0157033968 12322.3059
144 -154.1253349881 0.204E-03 0.4352985829 0.0157010601 12416.1270
145 -154.1253512414 0.200E-03 0.4354687644 0.0157003011 12424.9980
147 -154.1253105060 0.199E-03 0.4352441164 0.0156924186 12544.6618
149 -154.1252983408 0.197E-03 0.4351238332 0.0156910455 12608.2179
150 -154.1252657476 0.198E-03 0.4349594576 0.0156845872 12635.7549
151 -154.1252536345 0.197E-03 0.4348932265 0.0156823785 12643.6520
152 -154.1252658720 0.196E-03 0.4349877029 0.0156842495 12822.0524
153 -154.1252652519 0.195E-03 0.4350336006 0.0156830476 12823.1227
154 -154.1252541165 0.194E-03 0.4349821633 0.0156807201 12959.8799
156 -154.1252327943 0.192E-03 0.4348889235 0.0156753511 12998.9529
157 -154.1252381549 0.191E-03 0.4349134637 0.0156765387 13081.2002
158 -154.1252437310 0.190E-03 0.4349511376 0.0156779170 13104.7349
159 -154.1252238292 0.186E-03 0.4348120400 0.0156749326 13208.2636
160 -154.1252060740 0.186E-03 0.4347289911 0.0156713504 13210.7544
161 -154.1252072005 0.185E-03 0.4347120809 0.0156721453 13241.0799
162 -154.1252011418 0.184E-03 0.4346789676 0.0156709828 13280.4556
163 -154.1252224730 0.184E-03 0.4348342908 0.0156736592 13367.1532
165 -154.1252125471 0.182E-03 0.4348248926 0.0156705198 13440.9549
167 -154.1252053200 0.180E-03 0.4348013994 0.0156691057 13486.0749
168 -154.1251910128 0.180E-03 0.4346899182 0.0156676847 13548.4669
169 -154.1251661043 0.181E-03 0.4345144155 0.0156639921 13599.6381
170 -154.1251591348 0.180E-03 0.4344409636 0.0156637489 13666.9374
171 -154.1251692167 0.179E-03 0.4344954924 0.0156654428 13672.7130
172 -154.1251659367 0.178E-03 0.4344895879 0.0156646815 13766.7959
173 -154.1251678909 0.177E-03 0.4344962391 0.0156652470 13835.5219
174 -154.1251774039 0.176E-03 0.4345512989 0.0156670468 13884.6130
175 -154.1252055781 0.173E-03 0.4346982805 0.0156718312 13954.4200
177 -154.1252115748 0.172E-03 0.4347480110 0.0156727270 14027.3359
179 -154.1251885446 0.172E-03 0.4345978634 0.0156689739 14058.9390
180 -154.1251908226 0.171E-03 0.4346288359 0.0156692149 14067.7474
181 -154.1251879370 0.170E-03 0.4346151813 0.0156686292 14113.4199
182 -154.1251950623 0.169E-03 0.4346361006 0.0156702328 14210.9106
185 -154.1251972465 0.167E-03 0.4346066032 0.0156713171 14213.7449
186 -154.1252099729 0.166E-03 0.4346722734 0.0156738093 14322.9509
188 -154.1252047914 0.165E-03 0.4346123809 0.0156736199 14394.9662
189 -154.1252083807 0.164E-03 0.4346668371 0.0156739411 14458.4273
191 -154.1252025808 0.163E-03 0.4346259120 0.0156732971 14512.9787
192 -154.1251910912 0.162E-03 0.4345251796 0.0156722618 14639.1380
194 -154.1252210381 0.160E-03 0.4348148564 0.0156733136 14718.4270
197 -154.1252629834 0.161E-03 0.4350613280 0.0156807622 14733.7286
198 -154.1252610767 0.160E-03 0.4350348235 0.0156807580 14835.5109
201 -154.1252802259 0.159E-03 0.4352040993 0.0156825905 14865.3120
202 -154.1252783806 0.159E-03 0.4351894357 0.0156822140 14937.4503
203 -154.1252913950 0.158E-03 0.4352309432 0.0156853419 14972.6339
204 -154.1252971988 0.158E-03 0.4352356516 0.0156873657 15010.6950
205 -154.1252778326 0.158E-03 0.4350940562 0.0156845052 15026.0865
206 -154.1252616111 0.158E-03 0.4350122393 0.0156811826 15037.7562
208 -154.1252232382 0.159E-03 0.4347416130 0.0156758438 15059.4302
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 0.8393065 1.191460
# Total weight 0.8393065 2.541762
.. >>>>> [ RES MEM : 17.105507 GB ] [ VIRT MEM : 21.117588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70508.845484 s ] [ CPU TIME: 4940016.239376 s ] <<<<< ..
* Number of generators 14811643
.. >>>>> [ RES MEM : 17.105507 GB ] [ VIRT MEM : 21.117588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70508.876419 s ] [ CPU TIME: 4940016.270182 s ] <<<<< ..
* Number of selectors 14811643
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8014963 1.247666
# Total weight 0.8014963 2.661668
Summary at N_det = 15369849
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16597587 -154.04603727
# Excit. (au) 0.00000000 0.11993861
# Excit. (eV) 0.00000000 3.26369700
# PT2 -0.07623005 0.00014682 -0.07918597 0.00015900
# rPT2 -0.07511982 0.00014468 -0.07796382 0.00015655
#
# E+PT2 -154.24220592 0.00014682 -154.12522324 0.00015900
# E+rPT2 -154.24109570 0.00014468 -154.12400109 0.00015655
# Excit. (au) 0.00000000 0.00020763 0.11698268 0.00021642
# Excit. (eV) 0.00000000 0.00564985 3.18326220 0.00588899
# ============ ============================= =============================
N_det = 15369849
N_states = 2
N_sop = 638972
* State 1
< S^2 > = 2.017023623279579E-013
E = -154.165975873500
Variance = 0.424130775626973
PT norm = 0.121570457013387
PT2 = -7.623004820360380E-002
rPT2 = -7.511982407712857E-002
E+PT2 = -154.242205921703 +/- 1.468153496361664E-004
E+rPT2 = -154.241095697577 +/- 1.446771121937918E-004
* State 2
< S^2 > = 5.481135503666599E-010
E = -154.046037266820
Variance = 0.434741612990036
PT norm = 0.125203210016650
PT2 = -7.918597140492933E-002
rPT2 = -7.796382269837769E-002
E+PT2 = -154.125223238225 +/- 1.590007604268523E-004
E+rPT2 = -154.124001089518 +/- 1.565467579028104E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.119938606679739 3.26369699896820
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.116982683478413 3.18326220029569
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.117094608058494 3.18630782443818
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.542599997790
Vee = 148.604669288352
Vecp = 0.000000000000000E+000
T = 153.933383055897
State 2
---------
Vnn = 98.8385717800406
Ven = -554.700002483180
Vee = 148.024990400326
Vecp = 0.000000000000000E+000
T = 153.790403035993
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0775 -154.28117095
-0.0809 -154.28292290
-0.0887 -154.27562007
-0.1155 -154.26440179
-0.1624 -154.25914117
-0.2178 -154.25672109
-0.2866 -154.25495732
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0805 -154.16294555 0.11822539 3.21707807
-0.0839 -154.15461387 0.12830903 3.49146784
-0.0900 -154.16698128 0.10863879 2.95621323
-0.1137 -154.15752262 0.10687917 2.90833159
-0.1699 -154.14598663 0.11315454 3.07909305
-0.2409 -154.14153223 0.11518886 3.13444963
-0.3032 -154.13958259 0.11537473 3.13950741
=========== =================== =================== ===================
Wall time: 19:36:14
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