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CBD/CBD_CIPSI/D4h/AVDZ/singlet/CBD_D4h.fci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 08/02/2021 10:24:15
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.0.244:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002294 s ] [ CPU TIME: 0.263551 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004358 s ] [ CPU TIME: 0.378604 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055167 s ] [ CPU TIME: 3.219219 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165881 s ] [ CPU TIME: 10.298593 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.213611 s ] [ CPU TIME: 13.607877 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020184 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.217200 s ] [ CPU TIME: 13.853862 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222306 s ] [ CPU TIME: 14.168063 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020271 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226434 s ] [ CPU TIME: 14.413882 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230302 s ] [ CPU TIME: 14.677159 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.231278 s ] [ CPU TIME: 14.745745 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021965 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.434392 s ] [ CPU TIME: 27.048358 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.437882 s ] [ CPU TIME: 27.278422 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022129 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.446868 s ] [ CPU TIME: 27.878459 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022133 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.449380 s ] [ CPU TIME: 28.045968 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 426.339732000000 s
wall time : 7.44245314598083 s ( x 57.2848392374814 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.252769 GB ] [ VIRT MEM : 5.398899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.719549 s ] [ CPU TIME: 441.597956 s ] <<<<< ..
Buffers : 73.84235 MB / core
2.205882 % in 6.10526585578918 s 357.528659820557 MB
Molecular integrals provided:
Size of MO map 354.681732177734 MB
Number of MO integrals: 18512951
cpu time : 526.879152000000 s
wall time : 9.40069985389709 s ( x 56.0468007902178 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.154984 GB ] [ VIRT MEM : 6.355438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.091922 s ] [ CPU TIME: 969.199428 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.154984 GB ] [ VIRT MEM : 6.355438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.116693 s ] [ CPU TIME: 970.954182 s ] <<<<< ..
* Number of determinants 2281
* Dimension of the psi arrays 100000
Read psi_coef 2281 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.156525 GB ] [ VIRT MEM : 6.355438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.150935 s ] [ CPU TIME: 973.110448 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.156525 GB ] [ VIRT MEM : 6.355438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.151544 s ] [ CPU TIME: 973.154166 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.159546 GB ] [ VIRT MEM : 6.358425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.209683 s ] [ CPU TIME: 976.703687 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.159618 GB ] [ VIRT MEM : 6.358425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.254087 s ] [ CPU TIME: 979.811721 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.159618 GB ] [ VIRT MEM : 6.358425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.254707 s ] [ CPU TIME: 979.856968 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.159618 GB ] [ VIRT MEM : 6.361412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.256059 s ] [ CPU TIME: 979.949844 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.168762 GB ] [ VIRT MEM : 6.379013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.258690 s ] [ CPU TIME: 980.127359 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.168762 GB ] [ VIRT MEM : 6.379013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.259436 s ] [ CPU TIME: 980.180386 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.168762 GB ] [ VIRT MEM : 6.379013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.332293 s ] [ CPU TIME: 985.340316 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.168762 GB ] [ VIRT MEM : 6.379013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.365268 s ] [ CPU TIME: 987.676020 s ] <<<<< ..
* Number of unique alpha determinants 1141
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.169491 GB ] [ VIRT MEM : 6.384998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.461245 s ] [ CPU TIME: 994.433140 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.169491 GB ] [ VIRT MEM : 6.384998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.462670 s ] [ CPU TIME: 994.534091 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.172825 GB ] [ VIRT MEM : 6.451218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.477577 s ] [ CPU TIME: 995.535768 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.172825 GB ] [ VIRT MEM : 6.451218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.478228 s ] [ CPU TIME: 995.581992 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.172825 GB ] [ VIRT MEM : 6.451218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.483822 s ] [ CPU TIME: 995.978115 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.172825 GB ] [ VIRT MEM : 6.451218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.485467 s ] [ CPU TIME: 996.094350 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.426318 s ] [ CPU TIME: 1108.607537 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.444343 s ] [ CPU TIME: 1109.883905 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.447572 s ] [ CPU TIME: 1110.113349 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.456285 s ] [ CPU TIME: 1110.730448 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.456520 s ] [ CPU TIME: 1110.748800 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.076435 GB ] [ VIRT MEM : 8.358452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.458358 s ] [ CPU TIME: 1110.878168 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.082390 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.496315 s ] [ CPU TIME: 1113.571602 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.082390 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.499301 s ] [ CPU TIME: 1113.783199 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.082809 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.500475 s ] [ CPU TIME: 1113.859316 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.082809 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.505677 s ] [ CPU TIME: 1114.228188 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.082809 GB ] [ VIRT MEM : 8.362938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.509670 s ] [ CPU TIME: 1114.511240 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.083046 GB ] [ VIRT MEM : 8.362942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.510310 s ] [ CPU TIME: 1114.556995 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.083046 GB ] [ VIRT MEM : 8.362942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.511205 s ] [ CPU TIME: 1114.620868 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.083046 GB ] [ VIRT MEM : 8.362942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.511738 s ] [ CPU TIME: 1114.659950 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.083046 GB ] [ VIRT MEM : 8.362942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.511976 s ] [ CPU TIME: 1114.677700 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 -153.6253384105 0.000000 0.168E-10 -153.6042928165 0.000000 0.110E-10
2 -153.6253384105 0.000000 0.114E-11 -153.6042928165 0.000000 0.156E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.086143 GB ] [ VIRT MEM : 8.384544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.587508 s ] [ CPU TIME: 1120.086894 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.086342 GB ] [ VIRT MEM : 8.384544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.588738 s ] [ CPU TIME: 1120.174690 s ] <<<<< ..
* Energy of state 1 -153.6253384105312
* S^2 of state 1 0.6774356535957973E-12
* Energy of state 2 -153.6042928164634
* S^2 of state 2 0.2433166758291148E-11
* Saved determinants 2281
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.691540 s ] [ CPU TIME: 1125.767542 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 2.114105 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.692432 s ] [ CPU TIME: 1125.830832 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.695220 s ] [ CPU TIME: 1126.028406 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.696333 s ] [ CPU TIME: 1126.107333 s ] <<<<< ..
* Number of generators 317
.. >>>>> [ RES MEM : 3.086540 GB ] [ VIRT MEM : 8.384975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.696616 s ] [ CPU TIME: 1126.127673 s ] <<<<< ..
* Number of selectors 317
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6253384105312
* PT2 Energy denominator -153.6042928164634
.. >>>>> [ RES MEM : 3.091064 GB ] [ VIRT MEM : 8.393948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.707362 s ] [ CPU TIME: 1126.887642 s ] <<<<< ..
* Number of generators 317
.. >>>>> [ RES MEM : 3.091064 GB ] [ VIRT MEM : 8.393948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.707691 s ] [ CPU TIME: 1126.911529 s ] <<<<< ..
* Number of selectors 317
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 317
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258530061691999E-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 : 3.093491 GB ] [ VIRT MEM : 8.399681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.739101 s ] [ CPU TIME: 1128.559991 s ] <<<<< ..
3 -154.1512782784 0.199 1.4864432885 0.2769606890 1.5792
316 -154.3077120711 0.00 1.6744910932 0.3857729896 2.0277
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.135220 GB ] [ VIRT MEM : 8.437763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.761256 s ] [ CPU TIME: 1270.074889 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.135220 GB ] [ VIRT MEM : 8.437763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.761541 s ] [ CPU TIME: 1270.096237 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
========== ================= =========== =============== =============== =================
========== ================= =========== =============== =============== =================
n_d = 3225
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 2.114105 1.000000
.. >>>>> [ RES MEM : 3.137215 GB ] [ VIRT MEM : 8.439251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.187457 s ] [ CPU TIME: 1284.478861 s ] <<<<< ..
* Number of generators 317
.. >>>>> [ RES MEM : 3.137215 GB ] [ VIRT MEM : 8.439251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.187733 s ] [ CPU TIME: 1284.499304 s ] <<<<< ..
* Number of selectors 317
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.065174 0.9388138
# Total weight 2.251889 0.9388138
* Correlation ratio 0.4098784984719179E-01
Summary at N_det = 2281
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.62533841 -153.60429282
# Excit. (au) 0.00000000 0.02104559
# Excit. (eV) 0.00000000 0.57268001
# PT2 -0.68237366 0.00000000 -0.62459068 **************
# rPT2 -0.49241374 0.00000000 -0.47711026 **************
#
# E+PT2 -154.30771207 0.00000000 -154.22888349 **************
# E+rPT2 -154.11775215 0.00000000 -154.08140308 **************
# Excit. (au) 0.00000000 0.00000000 0.07882858 **************
# Excit. (eV) 0.00000000 0.00000000 2.14503567 **************
# ============ ============================= =============================
N_det = 2281
N_states = 2
N_sop = 1141
* State 1
< S^2 > = 6.774356535957973E-013
E = -153.625338410531
Variance = 1.67449109322497
PT norm = 0.621106262695837
PT2 = -0.682373660545706
rPT2 = -0.492413739975097
E+PT2 = -154.307712071077 +/- 0.000000000000000E+000
E+rPT2 = -154.117752150506 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.433166758291148E-012
E = -153.604292816463
Variance = 1.61177584003087
PT norm = 0.555978251507599
PT2 = -0.624590677690665
rPT2 = -0.477110259021115
E+PT2 = -154.228883494154 +/- 3.402823466385289E+038
E+rPT2 = -154.081403075485 +/- 2.599337523661024E+038
-----
Variational Energy difference (au | eV)
Delta E = 2.104559406777184E-002 0.572680007730098
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.882857692281375E-002 2.14503567331654
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 3.634907502174656E-002 0.989109097961407
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.137215 GB ] [ VIRT MEM : 8.439251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.190997 s ] [ CPU TIME: 1284.729205 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.227313941633
Vee = 149.661726658159
Vecp = 0.000000000000000E+000
T = 153.490429265898
State 2
---------
Vnn = 99.4498196070447
Ven = -556.126417970176
Vee = 149.613516456620
Vecp = 0.000000000000000E+000
T = 153.458789090048
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.154644 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.229666 s ] [ CPU TIME: 1287.369259 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.154644 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.241180 s ] [ CPU TIME: 1288.135735 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.154644 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.244192 s ] [ CPU TIME: 1288.332910 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.154644 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.272434 s ] [ CPU TIME: 1290.228144 s ] <<<<< ..
* Number of unique alpha determinants 1727
* Number of unique beta determinants 1727
.. >>>>> [ RES MEM : 3.155872 GB ] [ VIRT MEM : 8.462711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.323184 s ] [ CPU TIME: 1293.796602 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5508
* Number of threads for diagonalization 72
* Memory(Gb) 0.1253113150596619E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6255461760 0.000160 0.170E+00 -153.6042944345 0.000001 0.912E-01
2 -153.7513181439 0.001282 0.776E-02 -153.6932405305 0.000052 0.113E-01
3 -153.7591458922 0.000346 0.303E-03 -153.6991477279 0.000007 0.495E-03
4 -153.7594748269 0.000111 0.177E-04 -153.6996158104 0.000004 0.170E-04
5 -153.7594900874 0.000017 0.456E-05 -153.6996333136 0.000001 0.264E-05
6 -153.7594921802 0.000001 0.536E-06 -153.6996337487 0.000001 0.565E-06
7 -153.7594925490 0.000000 0.601E-07 -153.6996338196 0.000000 0.226E-06
8 -153.7594925729 0.000000 0.151E-08 -153.6996338291 0.000000 0.423E-08
9 -153.7594925745 -0.000000 0.731E-10 -153.6996338308 0.000000 0.146E-09
10 -153.7594925745 -0.000000 0.297E-11 -153.6996338309 0.000000 0.595E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.167278 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.744125 s ] [ CPU TIME: 1323.605567 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.167278 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.744459 s ] [ CPU TIME: 1323.630822 s ] <<<<< ..
* Energy of state 1 -153.7594925745434
* S^2 of state 1 -0.2251363212826853E-09
* Energy of state 2 -153.6996338309055
* S^2 of state 2 0.4427876030377412E-11
* Saved determinants 5508
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.065174 0.9388138
# Total weight 2.286428 0.9388138
.. >>>>> [ RES MEM : 3.167953 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.982657 s ] [ CPU TIME: 1336.226852 s ] <<<<< ..
* Number of generators 3915
.. >>>>> [ RES MEM : 3.167953 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.982954 s ] [ CPU TIME: 1336.248921 s ] <<<<< ..
* Number of selectors 3915
* Number of comb teeth 52
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7594925745434
* PT2 Energy denominator -153.6996338309055
.. >>>>> [ RES MEM : 3.168438 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.996672 s ] [ CPU TIME: 1337.219811 s ] <<<<< ..
* Number of generators 2691
.. >>>>> [ RES MEM : 3.168438 GB ] [ VIRT MEM : 8.469158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.996959 s ] [ CPU TIME: 1337.240787 s ] <<<<< ..
* Number of selectors 2691
* Number of comb teeth 45
* pt2_n_tasks_max 1
* Number of tasks 2691
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7800601262599230E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2227966199 0.640E-03 1.4324932312 0.1752015658 7.7904
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.244232 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.525065 s ] [ CPU TIME: 1936.731750 s ] <<<<< ..
* Number of generators 1227
.. >>>>> [ RES MEM : 3.244232 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.525355 s ] [ CPU TIME: 1936.753793 s ] <<<<< ..
* Number of selectors 1227
* Number of comb teeth 36
* pt2_n_tasks_max 1
* Number of tasks 1227
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7793337214738130E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1802346560 0.410E-03 1.4359894678 0.1887714041 16.0906
550 -154.1800619044 0.00 1.4353072358 0.1887057103 16.1831
========== ================= =========== =============== =============== =================
n_d = 7789
Using pt2-matching weight in selection
# PT2 weight 1.065174 0.9388138
# Total weight 2.286428 0.9388138
.. >>>>> [ RES MEM : 3.244259 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.742750 s ] [ CPU TIME: 3087.961135 s ] <<<<< ..
* Number of generators 3915
.. >>>>> [ RES MEM : 3.244259 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.743142 s ] [ CPU TIME: 3087.989556 s ] <<<<< ..
* Number of selectors 3915
* Number of comb teeth 52
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.012194 0.9879526
# Total weight 2.172706 0.9879526
* Correlation ratio 0.2826024039248440
Summary at N_det = 5508
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.75949257 -153.69963383
# Excit. (au) 0.00000000 0.05985874
# Excit. (eV) 0.00000000 1.62884002
# PT2 -0.46297414 0.00004774 -0.48042807 0.00000000
# rPT2 -0.39398084 0.00004063 -0.40416065 0.00000000
#
# E+PT2 -154.22246672 0.00004774 -154.18006190 0.00000000
# E+rPT2 -154.15347342 0.00004063 -154.10379448 0.00000000
# Excit. (au) 0.00000000 0.00006751 0.04240481 0.00004774
# Excit. (eV) 0.00000000 0.00183715 1.15389420 0.00129906
# ============ ============================= =============================
N_det = 5508
N_states = 2
N_sop = 1798
* State 1
< S^2 > = -2.251363212826853E-010
E = -153.759492574543
Variance = 1.43079958786398
PT norm = 0.418471520528236
PT2 = -0.462974143338368
rPT2 = -0.393980843140828
E+PT2 = -154.222466717882 +/- 4.773970161026354E-005
E+rPT2 = -154.153473417684 +/- 4.062543915753153E-005
* State 2
< S^2 > = 4.427876030377412E-012
E = -153.699633830905
Variance = 1.43530723583318
PT norm = 0.434402705199790
PT2 = -0.480428073487007
rPT2 = -0.404160650807224
E+PT2 = -154.180061904393 +/- 0.000000000000000E+000
E+rPT2 = -154.103794481713 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 5.985874363787502E-002 1.62884001558059
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.240481348923592E-002 1.15389419935629
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.967893597148532E-002 1.35183323143823
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.365642134035
Vee = 149.523312654225
Vecp = 0.000000000000000E+000
T = 153.633017298222
State 2
---------
Vnn = 99.4498196070447
Ven = -556.162222832716
Vee = 149.437321772734
Vecp = 0.000000000000000E+000
T = 153.575447622031
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4924 -154.29644894
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4771 -154.22784896 0.06859999 1.86670140
=========== =================== =================== ===================
* Number of unique alpha determinants 3246
* Number of unique beta determinants 3246
.. >>>>> [ RES MEM : 3.245670 GB ] [ VIRT MEM : 8.537174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.866671 s ] [ CPU TIME: 3096.663548 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 13313
* Number of threads for diagonalization 72
* Memory(Gb) 0.2736951038241386E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.7594969991 0.000003 0.336E-01 -153.6996354861 0.000001 0.300E-01
2 -153.8237644667 0.000014 0.179E-02 -153.7580391775 0.000008 0.107E-02
3 -153.8247625305 0.000002 0.203E-03 -153.7586367956 0.000001 0.133E-03
4 -153.8248692926 0.000000 0.574E-05 -153.7586964223 0.000000 0.571E-05
5 -153.8248762497 0.000000 0.293E-06 -153.7587016496 0.000000 0.222E-06
6 -153.8248765799 0.000000 0.790E-08 -153.7587019496 0.000000 0.105E-07
7 -153.8248765910 0.000000 0.279E-09 -153.7587019625 0.000000 0.140E-08
8 -153.8248765913 0.000000 0.130E-10 -153.7587019629 0.000000 0.179E-09
9 -153.8248765913 0.000000 0.983E-12 -153.7587019629 0.000000 0.470E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.262085 GB ] [ VIRT MEM : 8.552086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.461575 s ] [ CPU TIME: 3138.796765 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.258156 GB ] [ VIRT MEM : 8.546124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.462490 s ] [ CPU TIME: 3138.862424 s ] <<<<< ..
* Energy of state 1 -153.8248765913457
* S^2 of state 1 0.1101837881316115E-11
* Energy of state 2 -153.7587019629146
* S^2 of state 2 0.1044738965007075E-10
* Saved determinants 13313
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.012194 0.9879526
# Total weight 2.169448 0.9879526
.. >>>>> [ RES MEM : 3.258820 GB ] [ VIRT MEM : 8.543137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.980824 s ] [ CPU TIME: 3165.807816 s ] <<<<< ..
* Number of generators 11664
.. >>>>> [ RES MEM : 3.258820 GB ] [ VIRT MEM : 8.543137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.981150 s ] [ CPU TIME: 3165.831427 s ] <<<<< ..
* Number of selectors 11664
* Number of comb teeth 76
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.8248765913457
* PT2 Energy denominator -153.7587019629146
.. >>>>> [ RES MEM : 3.255444 GB ] [ VIRT MEM : 8.540016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.996026 s ] [ CPU TIME: 3166.882640 s ] <<<<< ..
* Number of generators 8594
.. >>>>> [ RES MEM : 3.255444 GB ] [ VIRT MEM : 8.540016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.996338 s ] [ CPU TIME: 3166.905152 s ] <<<<< ..
* Number of selectors 8594
* Number of comb teeth 69
* pt2_n_tasks_max 1
* Number of tasks 8594
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1636818959563971
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2114642241 0.649E-03 1.2883813001 0.1328312775 14.3435
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.472847 GB ] [ VIRT MEM : 8.724789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.657194 s ] [ CPU TIME: 4271.193962 s ] <<<<< ..
* Number of generators 3081
.. >>>>> [ RES MEM : 3.472847 GB ] [ VIRT MEM : 8.724789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.657482 s ] [ CPU TIME: 4271.215552 s ] <<<<< ..
* Number of selectors 3081
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 3081
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1634091245755553
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1645087880 0.189E-03 1.2955923078 0.1474699366 19.0755
========== ================= =========== =============== =============== =================
n_d = 18827
Using pt2-matching weight in selection
# PT2 weight 1.012194 0.9879526
# Total weight 2.169448 0.9879526
.. >>>>> [ RES MEM : 3.474861 GB ] [ VIRT MEM : 8.724789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.266238 s ] [ CPU TIME: 5650.875496 s ] <<<<< ..
* Number of generators 11664
.. >>>>> [ RES MEM : 3.474861 GB ] [ VIRT MEM : 8.724789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.266543 s ] [ CPU TIME: 5650.897796 s ] <<<<< ..
* Number of selectors 11664
* Number of comb teeth 76
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.9396512 1.064225
# Total weight 2.013966 1.064225
* Correlation ratio 0.3929155376784246
Summary at N_det = 13313
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.82487659 -153.75870196
# Excit. (au) 0.00000000 0.06617463
# Excit. (eV) 0.00000000 1.80070406
# PT2 -0.38603319 0.00015055 -0.40590371 0.00000228
# rPT2 -0.34081875 0.00013292 -0.35373167 0.00000199
#
# E+PT2 -154.21090978 0.00015055 -154.16460568 0.00000228
# E+rPT2 -154.16569534 0.00013292 -154.11243364 0.00000199
# Excit. (au) 0.00000000 0.00021291 0.04630411 0.00015057
# Excit. (eV) 0.00000000 0.00579362 1.25999945 0.00409718
# ============ ============================= =============================
N_det = 13313
N_states = 2
N_sop = 2881
* State 1
< S^2 > = 1.101837881316115E-012
E = -153.824876591346
Variance = 1.28641170624474
PT norm = 0.364230953851325
PT2 = -0.386033192567151
rPT2 = -0.340818749938786
E+PT2 = -154.210909783913 +/- 1.505511707919722E-004
E+rPT2 = -154.165695341285 +/- 1.329177459842782E-004
* State 2
< S^2 > = 1.044738965007075E-011
E = -153.758701962915
Variance = 1.29611580812788
PT norm = 0.384044840529108
PT2 = -0.405903713090861
rPT2 = -0.353731673141111
E+PT2 = -154.164605676005 +/- 2.279122925354577E-006
E+rPT2 = -154.112433636056 +/- 1.986180317348982E-006
-----
Variational Energy difference (au | eV)
Delta E = 6.617462843118460E-002 1.80070406183214
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.630410790747480E-002 1.25999944639222
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.326170522886287E-002 1.44932538677502
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.513108825118
Vee = 149.505064223464
Vecp = 0.000000000000000E+000
T = 153.733348403263
State 2
---------
Vnn = 99.4498196070447
Ven = -556.156365214980
Vee = 149.327424872239
Vecp = 0.000000000000000E+000
T = 153.620418772781
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3940 -154.24404931
-0.4924 -154.27740770
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4042 -154.17303257 0.07101673 1.93246442
-0.4771 -154.20437158 0.07303612 1.98741484
=========== =================== =================== ===================
* Number of unique alpha determinants 6280
* Number of unique beta determinants 6280
.. >>>>> [ RES MEM : 3.475525 GB ] [ VIRT MEM : 8.722534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.517288 s ] [ CPU TIME: 5668.461665 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 32146
* Number of threads for diagonalization 72
* Memory(Gb) 0.6130880489945412E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8248839109 0.000005 0.274E-01 -153.7587027399 0.000001 0.368E-01
2 -153.8889242114 0.000008 0.217E-02 -153.8408127553 0.000007 0.217E-02
3 -153.8898602694 0.000003 0.139E-03 -153.8419480625 0.000001 0.164E-03
4 -153.8900006690 0.000001 0.569E-05 -153.8420854717 0.000000 0.107E-04
5 -153.8900086416 0.000000 0.227E-06 -153.8420991441 0.000000 0.962E-06
6 -153.8900089746 0.000000 0.114E-07 -153.8421003161 0.000000 0.530E-07
7 -153.8900089897 0.000000 0.955E-09 -153.8421003825 0.000000 0.248E-08
8 -153.8900089909 0.000000 0.129E-09 -153.8421003859 0.000000 0.134E-09
9 -153.8900089911 0.000000 0.832E-11 -153.8421003860 0.000000 0.133E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.523029 GB ] [ VIRT MEM : 9.120319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.057711 s ] [ CPU TIME: 5778.652569 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.508850 GB ] [ VIRT MEM : 9.098476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.059874 s ] [ CPU TIME: 5778.808573 s ] <<<<< ..
* Energy of state 1 -153.8900089911104
* S^2 of state 1 0.1798945807613632E-10
* Energy of state 2 -153.8421003859994
* S^2 of state 2 0.3216617071401581E-10
* Saved determinants 32146
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9396512 1.064225
# Total weight 1.986510 1.064225
.. >>>>> [ RES MEM : 3.511848 GB ] [ VIRT MEM : 9.101479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.932710 s ] [ CPU TIME: 5823.013849 s ] <<<<< ..
* Number of generators 30380
.. >>>>> [ RES MEM : 3.511848 GB ] [ VIRT MEM : 9.101479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.933104 s ] [ CPU TIME: 5823.041742 s ] <<<<< ..
* Number of selectors 30380
* Number of comb teeth 94
* pt2_n_tasks_max 4
* PT2 Energy denominator -153.8900089911104
* PT2 Energy denominator -153.8421003859994
.. >>>>> [ RES MEM : 3.503880 GB ] [ VIRT MEM : 9.092255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.963106 s ] [ CPU TIME: 5825.166453 s ] <<<<< ..
* Number of generators 21787
.. >>>>> [ RES MEM : 3.503880 GB ] [ VIRT MEM : 9.092255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.963701 s ] [ CPU TIME: 5825.209969 s ] <<<<< ..
* Number of selectors 21787
* Number of comb teeth 90
* pt2_n_tasks_max 3
* Number of tasks 22511
* Number of fragmented tasks 362
* Number of threads for PT2 72
* Memory (Gb) 0.3704364727810025
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2046540877 0.310E-03 1.1242259342 0.1000210402 9.2724
6 -154.2045482075 0.206E-03 1.1254581901 0.0998915820 12.2633
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.855572 GB ] [ VIRT MEM : 9.352730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.031963 s ] [ CPU TIME: 6826.582476 s ] <<<<< ..
* Number of generators 8625
.. >>>>> [ RES MEM : 3.855572 GB ] [ VIRT MEM : 9.352730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.032264 s ] [ CPU TIME: 6826.604179 s ] <<<<< ..
* Number of selectors 8625
* Number of comb teeth 88
* pt2_n_tasks_max 1
* Number of tasks 8625
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3697089394554496
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1523671800 0.573E-03 1.0881590969 0.1018333675 30.4858
========== ================= =========== =============== =============== =================
n_d = 45461
Using pt2-matching weight in selection
# PT2 weight 0.9396512 1.064225
# Total weight 1.986510 1.064225
.. >>>>> [ RES MEM : 3.970760 GB ] [ VIRT MEM : 9.461536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.379442 s ] [ CPU TIME: 9038.804911 s ] <<<<< ..
* Number of generators 30380
.. >>>>> [ RES MEM : 3.970760 GB ] [ VIRT MEM : 9.461536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.379791 s ] [ CPU TIME: 9038.830533 s ] <<<<< ..
* Number of selectors 30380
* Number of comb teeth 94
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 0.9085238 1.100687
# Total weight 1.920704 1.100687
* Correlation ratio 0.4997754430850055
Summary at N_det = 32146
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.89000899 -153.84210039
# Excit. (au) 0.00000000 0.04790861
# Excit. (eV) 0.00000000 1.30366006
# PT2 -0.31453922 0.00020630 -0.31050602 0.00005588
# rPT2 -0.28597293 0.00018756 -0.28179269 0.00005071
#
# E+PT2 -154.20454821 0.00020630 -154.15260640 0.00005588
# E+rPT2 -154.17598192 0.00018756 -154.12389307 0.00005071
# Excit. (au) 0.00000000 0.00029175 0.05194180 0.00021373
# Excit. (eV) 0.00000000 0.00793880 1.41340902 0.00581586
# ============ ============================= =============================
N_det = 32146
N_states = 2
N_sop = 5417
* State 1
< S^2 > = 1.798945807613632E-011
E = -153.890008991110
Variance = 1.12545819010491
PT norm = 0.316056295629113
PT2 = -0.314539216352862
rPT2 = -0.285972928148947
E+PT2 = -154.204548207463 +/- 2.062951681537291E-004
E+rPT2 = -154.175981919259 +/- 1.875595481668613E-004
* State 2
< S^2 > = 3.216617071401581E-011
E = -153.842100385999
Variance = 1.08955801276513
PT norm = 0.319210332852006
PT2 = -0.310506017849731
rPT2 = -0.281792685489748
E+PT2 = -154.152606403849 +/- 5.587730967259047E-005
E+rPT2 = -154.123893071489 +/- 5.071018352437119E-005
-----
Variational Energy difference (au | eV)
Delta E = 4.790860511101869E-002 1.30366005620773
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.194180361414957E-002 1.41340902040955
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.208884777022149E-002 1.41741029726421
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.378090100125
Vee = 149.293435303101
Vecp = 0.000000000000000E+000
T = 153.744826198869
State 2
---------
Vnn = 99.4498196070447
Ven = -556.185458086350
Vee = 149.215026833376
Vecp = 0.000000000000000E+000
T = 153.678511259929
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3408 -154.22961741
-0.3940 -154.23592137
-0.4924 -154.26106293
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3537 -154.16878090 0.06083651 1.65544648
-0.4042 -154.17017844 0.06574293 1.78895707
-0.4771 -154.18682805 0.07423489 2.02003492
=========== =================== =================== ===================
* Number of unique alpha determinants 13271
* Number of unique beta determinants 13271
.. >>>>> [ RES MEM : 3.979698 GB ] [ VIRT MEM : 9.465023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.053563 s ] [ CPU TIME: 9086.495492 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 77613
* Number of threads for diagonalization 72
* Memory(Gb) 0.1422597914934158
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8900115631 0.000002 0.257E-01 -153.8421029688 0.000002 0.338E-01
2 -153.9587884330 0.000005 0.204E-02 -153.9296451966 0.000004 0.217E-02
3 -153.9597589356 0.000001 0.127E-03 -153.9308436362 0.000001 0.135E-03
4 -153.9599130233 0.000000 0.673E-05 -153.9309856806 0.000000 0.726E-05
5 -153.9599233111 0.000000 0.374E-06 -153.9309969825 0.000000 0.349E-06
6 -153.9599238521 0.000000 0.203E-07 -153.9309975698 0.000000 0.143E-07
7 -153.9599238823 0.000000 0.104E-08 -153.9309975920 0.000000 0.450E-09
8 -153.9599238839 0.000000 0.107E-09 -153.9309975927 0.000000 0.133E-10
9 -153.9599238840 0.000000 0.108E-10 -153.9309975928 0.000000 0.538E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.076778 GB ] [ VIRT MEM : 9.586994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.494606 s ] [ CPU TIME: 9476.585593 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.042240 GB ] [ VIRT MEM : 9.534252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.499276 s ] [ CPU TIME: 9476.921669 s ] <<<<< ..
* Energy of state 1 -153.9599238840483
* S^2 of state 1 0.3846652469546781E-10
* Energy of state 2 -153.9309975927625
* S^2 of state 2 0.6932346594679790E-12
* Saved determinants 77613
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9085238 1.100687
# Total weight 1.896661 1.100687
.. >>>>> [ RES MEM : 4.009243 GB ] [ VIRT MEM : 9.496769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.904184 s ] [ CPU TIME: 9525.796631 s ] <<<<< ..
* Number of generators 75571
.. >>>>> [ RES MEM : 4.009243 GB ] [ VIRT MEM : 9.496769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.904688 s ] [ CPU TIME: 9525.833491 s ] <<<<< ..
* Number of selectors 75571
* Number of comb teeth 100
* pt2_n_tasks_max 8
* PT2 Energy denominator -153.9599238840483
* PT2 Energy denominator -153.9309975927625
.. >>>>> [ RES MEM : 4.023762 GB ] [ VIRT MEM : 9.510777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.954228 s ] [ CPU TIME: 9529.390540 s ] <<<<< ..
* Number of generators 52729
.. >>>>> [ RES MEM : 4.023762 GB ] [ VIRT MEM : 9.510777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.954621 s ] [ CPU TIME: 9529.419577 s ] <<<<< ..
* Number of selectors 52729
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 64107
* Number of fragmented tasks 9026
* Number of threads for PT2 72
* Memory (Gb) 0.8694710352644325
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2040372190 0.654E-03 0.9447144569 0.0713849795 13.4223
4 -154.2043940277 0.611E-03 0.9467089621 0.0714552893 17.3323
6 -154.2037607870 0.575E-03 0.9437735454 0.0713077210 21.9153
9 -154.2033490768 0.491E-03 0.9406850084 0.0712482205 24.7183
11 -154.2033000294 0.406E-03 0.9405258546 0.0712324999 27.3306
13 -154.2034081199 0.350E-03 0.9408256141 0.0712691894 28.7334
15 -154.2033967260 0.315E-03 0.9404076849 0.0712802151 33.6379
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.913212 GB ] [ VIRT MEM : 10.230370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.932006 s ] [ CPU TIME: 11950.282658 s ] <<<<< ..
* Number of generators 22927
.. >>>>> [ RES MEM : 4.913212 GB ] [ VIRT MEM : 10.230370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.932362 s ] [ CPU TIME: 11950.308518 s ] <<<<< ..
* Number of selectors 22927
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 23853
* Number of fragmented tasks 463
* Number of threads for PT2 72
* Memory (Gb) 0.8678825620189309
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1498786812 0.718E-03 0.8513902924 0.0643813160 19.9338
18 -154.1505209275 0.183E-03 0.8562527952 0.0644764658 22.4266
22 -154.1504597592 0.155E-03 0.8558455751 0.0644661720 23.7878
========== ================= =========== =============== =============== =================
n_d = 109761
Using pt2-matching weight in selection
# PT2 weight 0.9085238 1.100687
# Total weight 1.896661 1.100687
.. >>>>> [ RES MEM : 4.931793 GB ] [ VIRT MEM : 10.256466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.010419 s ] [ CPU TIME: 13879.390594 s ] <<<<< ..
* Number of generators 75571
.. >>>>> [ RES MEM : 4.931793 GB ] [ VIRT MEM : 10.256466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.010890 s ] [ CPU TIME: 13879.424975 s ] <<<<< ..
* Number of selectors 75571
* Number of comb teeth 100
* pt2_n_tasks_max 8
Using pt2-matching weight in selection
# PT2 weight 1.163411 0.8595412
# Total weight 2.428772 0.8595412
* Correlation ratio 0.6100074159648915
Summary at N_det = 77613
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.95992388 -153.93099759
# Excit. (au) 0.00000000 0.02892629
# Excit. (eV) 0.00000000 0.78712479
# PT2 -0.24357825 0.00032161 -0.21937646 0.00015892
# rPT2 -0.22736359 0.00030020 -0.20609455 0.00014930
#
# E+PT2 -154.20350213 0.00032161 -154.15037405 0.00015892
# E+rPT2 -154.18728748 0.00030020 -154.13709214 0.00014930
# Excit. (au) 0.00000000 0.00045482 0.05312808 0.00035873
# Excit. (eV) 0.00000000 0.01237625 1.44568928 0.00976150
# ============ ============================= =============================
N_det = 77613
N_states = 2
N_sop = 11015
* State 1
< S^2 > = 3.846652469546781E-011
E = -153.959923884048
Variance = 0.940655434601113
PT norm = 0.267050478772999
PT2 = -0.243578247548344
rPT2 = -0.227363594914303
E+PT2 = -154.203502131597 +/- 3.216053758432302E-004
E+rPT2 = -154.187287478963 +/- 3.001965698146745E-004
* State 2
< S^2 > = 6.932346594679790E-013
E = -153.930997592763
Variance = 0.855424667790149
PT norm = 0.253861572568643
PT2 = -0.219376458132097
rPT2 = -0.206094550937372
E+PT2 = -154.150374050895 +/- 1.589213587995453E-004
E+rPT2 = -154.137092143700 +/- 1.492996393278773E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.892629128578506E-002 0.787124785539508
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.312808070203168E-002 1.44568927677441
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.019533526271402E-002 1.36588517737715
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.278621827695
Vee = 149.099584748848
Vecp = 0.000000000000000E+000
T = 153.769293587754
State 2
---------
Vnn = 99.4498196070447
Ven = -556.224531783263
Vee = 149.098743025870
Vecp = 0.000000000000000E+000
T = 153.744971557586
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2860 -154.23114522
-0.3408 -154.23051596
-0.3940 -154.23341008
-0.4924 -154.25017480
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2818 -154.17302773 0.05811749 1.58145795
-0.3537 -154.17134690 0.05916906 1.61007277
-0.4042 -154.17137112 0.06203896 1.68816669
-0.4771 -154.17984508 0.07032972 1.91377004
=========== =================== =================== ===================
* Number of unique beta determinants 29006
* Number of unique alpha determinants 29006
.. >>>>> [ RES MEM : 4.989712 GB ] [ VIRT MEM : 10.298168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.087607 s ] [ CPU TIME: 14028.323954 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 187393
* Number of threads for diagonalization 72
* Memory(Gb) 0.3343340270221233
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9599256582 0.000001 0.241E-01 -153.9309981400 0.000000 0.259E-01
2 -154.0314587115 0.000004 0.158E-02 -154.0075872563 0.000003 0.145E-02
3 -154.0323890482 0.000001 0.110E-03 -154.0085175344 0.000000 0.982E-04
4 -154.0325328335 0.000000 0.552E-05 -154.0086322241 0.000000 0.370E-05
5 -154.0325424357 0.000000 0.384E-06 -154.0086389082 0.000000 0.317E-06
6 -154.0325430086 0.000000 0.210E-07 -154.0086393942 0.000000 0.193E-07
7 -154.0325430442 0.000000 0.113E-08 -154.0086394237 0.000000 0.722E-09
8 -154.0325430461 0.000000 0.724E-10 -154.0086394251 0.000000 0.305E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.188450 GB ] [ VIRT MEM : 10.606510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.266197 s ] [ CPU TIME: 15109.922081 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.113186 GB ] [ VIRT MEM : 10.480526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.275248 s ] [ CPU TIME: 15110.572872 s ] <<<<< ..
* Energy of state 1 -154.0325430461066
* S^2 of state 1 0.3901835756675086E-09
* Energy of state 2 -154.0086394251163
* S^2 of state 2 0.3020718785093984E-11
* Saved determinants 187393
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.163411 0.8595412
# Total weight 2.412373 0.8595412
.. >>>>> [ RES MEM : 5.033188 GB ] [ VIRT MEM : 10.397030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.313017 s ] [ CPU TIME: 15177.502718 s ] <<<<< ..
* Number of generators 184665
.. >>>>> [ RES MEM : 5.033188 GB ] [ VIRT MEM : 10.397030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.313777 s ] [ CPU TIME: 15177.558057 s ] <<<<< ..
* Number of selectors 184665
* Number of comb teeth 100
* pt2_n_tasks_max 19
* PT2 Energy denominator -154.0325430461066
* PT2 Energy denominator -154.0086394251163
.. >>>>> [ RES MEM : 5.059074 GB ] [ VIRT MEM : 10.423611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.443403 s ] [ CPU TIME: 15186.867200 s ] <<<<< ..
* Number of generators 129891
.. >>>>> [ RES MEM : 5.059074 GB ] [ VIRT MEM : 10.423611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.444107 s ] [ CPU TIME: 15186.917450 s ] <<<<< ..
* Number of selectors 129891
* Number of comb teeth 100
* pt2_n_tasks_max 13
* Number of tasks 173453
* Number of fragmented tasks 17416
* Number of threads for PT2 72
* Memory (Gb) 2.074500335641206
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2060551058 0.195E-02 0.7445018815 0.0458141413 26.8386
4 -154.2070915122 0.168E-02 0.7478576200 0.0461616803 28.5936
6 -154.2066914784 0.108E-02 0.7442869331 0.0461474884 30.8057
7 -154.2069923897 0.957E-03 0.7454426121 0.0462312906 39.6296
11 -154.2068075930 0.772E-03 0.7456296246 0.0461434885 47.7176
15 -154.2071906785 0.632E-03 0.7460258186 0.0462686377 50.9586
18 -154.2073943577 0.552E-03 0.7472362804 0.0463036847 55.6986
19 -154.2071115149 0.543E-03 0.7458491750 0.0462332931 57.0736
20 -154.2070923155 0.515E-03 0.7455681944 0.0462351850 58.2729
22 -154.2069012670 0.496E-03 0.7449003935 0.0461775862 63.3786
24 -154.2066392740 0.500E-03 0.7433883433 0.0461254498 64.9188
26 -154.2064935219 0.473E-03 0.7426685252 0.0460921807 66.8662
27 -154.2065901228 0.465E-03 0.7429144705 0.0461207827 72.2707
30 -154.2067336881 0.428E-03 0.7433173208 0.0461644461 83.2887
32 -154.2066012509 0.361E-03 0.7424803360 0.0461454274 84.5008
39 -154.2068610607 0.319E-03 0.7439447815 0.0461927552 86.7748
41 -154.2068970029 0.283E-03 0.7439579228 0.0462084513 92.0680
44 -154.2069607297 0.266E-03 0.7442936312 0.0462209830 93.6126
45 -154.2069038169 0.267E-03 0.7438955080 0.0462121914 95.5814
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.790375 GB ] [ VIRT MEM : 10.747013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.726288 s ] [ CPU TIME: 22034.088930 s ] <<<<< ..
* Number of generators 54948
.. >>>>> [ RES MEM : 5.790375 GB ] [ VIRT MEM : 10.747013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.726699 s ] [ CPU TIME: 22034.119030 s ] <<<<< ..
* Number of selectors 54948
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 69065
* Number of fragmented tasks 11193
* Number of threads for PT2 72
* Memory (Gb) 2.070526704043150
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1550786027 0.141E-02 0.6467846339 0.0380742654 21.5245
9 -154.1553818178 0.650E-03 0.6457361829 0.0381796534 22.5593
12 -154.1555149964 0.490E-03 0.6469735053 0.0381745793 26.1285
15 -154.1552164596 0.495E-03 0.6447675952 0.0381404018 31.4953
20 -154.1550794070 0.360E-03 0.6448891760 0.0380735443 39.4044
27 -154.1551700398 0.258E-03 0.6452586278 0.0380984647 40.7183
28 -154.1551292870 0.252E-03 0.6449790208 0.0380917001 42.6258
29 -154.1551064868 0.244E-03 0.6448615912 0.0380853524 44.4079
========== ================= =========== =============== =============== =================
n_d = 265013
Using pt2-matching weight in selection
# PT2 weight 1.163411 0.8595412
# Total weight 2.412373 0.8595412
.. >>>>> [ RES MEM : 5.591370 GB ] [ VIRT MEM : 10.551315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.924245 s ] [ CPU TIME: 25322.673688 s ] <<<<< ..
* Number of generators 184665
.. >>>>> [ RES MEM : 5.591370 GB ] [ VIRT MEM : 10.551315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.924948 s ] [ CPU TIME: 25322.725061 s ] <<<<< ..
* Number of selectors 184665
* Number of comb teeth 100
* pt2_n_tasks_max 19
Using pt2-matching weight in selection
# PT2 weight 1.746363 0.5726187
# Total weight 3.621143 0.5726187
* Correlation ratio 0.7199063661333149
Summary at N_det = 187393
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.03254305 -154.00863943
# Excit. (au) 0.00000000 0.02390362
# Excit. (eV) 0.00000000 0.65045091
# PT2 -0.17431815 0.00026422 -0.14646706 0.00024408
# rPT2 -0.16661912 0.00025255 -0.14109347 0.00023513
#
# E+PT2 -154.20686120 0.00026422 -154.15510649 0.00024408
# E+rPT2 -154.19916216 0.00025255 -154.14973289 0.00023513
# Excit. (au) 0.00000000 0.00037366 0.05175471 0.00035971
# Excit. (eV) 0.00000000 0.01016791 1.40831804 0.00978810
# ============ ============================= =============================
N_det = 187393
N_states = 2
N_sop = 23553
* State 1
< S^2 > = 3.901835756675086E-010
E = -154.032543046107
Variance = 0.743576970067179
PT norm = 0.214959079970224
PT2 = -0.174318154171599
rPT2 = -0.166619116975862
E+PT2 = -154.206861200278 +/- 2.642200627841640E-004
E+rPT2 = -154.199162163082 +/- 2.525503654947320E-004
* State 2
< S^2 > = 3.020718785093984E-012
E = -154.008639425116
Variance = 0.644861591177417
PT norm = 0.195154688498245
PT2 = -0.146467061710959
rPT2 = -0.141093467282136
E+PT2 = -154.155106486827 +/- 2.440820492161125E-004
E+rPT2 = -154.149732892398 +/- 2.351271488820575E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.390362099032473E-002 0.650450911931222
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.175471345096402E-002 1.40831803577142
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.942927068404401E-002 1.34503949027410
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.221798322799
Vee = 148.941740865373
Vecp = 0.000000000000000E+000
T = 153.797694804275
State 2
---------
Vnn = 99.4498196070447
Ven = -556.284661129818
Vee = 149.024517664746
Vecp = 0.000000000000000E+000
T = 153.801684432910
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2274 -154.23173384
-0.2860 -154.23149802
-0.3408 -154.23108926
-0.3940 -154.23254003
-0.4924 -154.24336990
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2061 -154.17717131 0.05456253 1.48472251
-0.2818 -154.17535775 0.05614028 1.52765535
-0.3537 -154.17381375 0.05727551 1.55854650
-0.4042 -154.17337836 0.05916167 1.60987179
-0.4771 -154.17799263 0.06537727 1.77900687
=========== =================== =================== ===================
* Number of unique beta determinants 64128
* Number of unique alpha determinants 64128
.. >>>>> [ RES MEM : 5.700520 GB ] [ VIRT MEM : 10.668785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.895236 s ] [ CPU TIME: 25965.390096 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 452412
* Number of threads for diagonalization 72
* Memory(Gb) 0.7895589508116245
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0325430700 0.000000 0.189E-01 -154.0086394282 0.000000 0.149E-01
2 -154.0935482671 0.000004 0.674E-03 -154.0562584699 0.000002 0.539E-03
3 -154.0942072768 0.000001 0.936E-04 -154.0567123149 0.000000 0.641E-04
4 -154.0942891303 0.000000 0.335E-05 -154.0567726098 0.000000 0.137E-05
5 -154.0942950401 0.000000 0.385E-06 -154.0567751059 0.000000 0.137E-06
6 -154.0942956155 0.000000 0.224E-07 -154.0567752884 0.000000 0.924E-08
7 -154.0942956591 0.000000 0.132E-08 -154.0567753050 0.000000 0.574E-09
8 -154.0942956616 0.000000 0.112E-09 -154.0567753061 0.000000 0.295E-10
9 -154.0942956617 0.000000 0.562E-11 -154.0567753061 0.000000 0.159E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.266693 GB ] [ VIRT MEM : 11.291302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.262396 s ] [ CPU TIME: 31440.752768 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.862370 GB ] [ VIRT MEM : 10.784454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.354468 s ] [ CPU TIME: 31447.366484 s ] <<<<< ..
* Energy of state 1 -154.0942956617405
* S^2 of state 1 0.1293195832764508E-10
* Energy of state 2 -154.0567753061390
* S^2 of state 2 0.2758629209022438E-11
* Saved determinants 452412
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.746363 0.5726187
# Total weight 3.635031 0.5726187
.. >>>>> [ RES MEM : 5.793457 GB ] [ VIRT MEM : 10.712528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 457.444941 s ] [ CPU TIME: 31564.404755 s ] <<<<< ..
* Number of generators 447620
.. >>>>> [ RES MEM : 5.793457 GB ] [ VIRT MEM : 10.712528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 457.446250 s ] [ CPU TIME: 31564.499343 s ] <<<<< ..
* Number of selectors 447620
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.0942956617405
* PT2 Energy denominator -154.0567753061390
.. >>>>> [ RES MEM : 5.946476 GB ] [ VIRT MEM : 10.869061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 457.787655 s ] [ CPU TIME: 31589.018596 s ] <<<<< ..
* Number of generators 341437
.. >>>>> [ RES MEM : 5.946476 GB ] [ VIRT MEM : 10.869061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 457.788720 s ] [ CPU TIME: 31589.095792 s ] <<<<< ..
* Number of selectors 341437
* Number of comb teeth 100
* pt2_n_tasks_max 35
* Number of tasks 496617
* Number of fragmented tasks 29510
* Number of threads for PT2 72
* Memory (Gb) 4.984997060112655
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2148385443 0.337E-03 0.5770600508 0.0282617219 50.6387
4 -154.2143750272 0.577E-03 0.5742822020 0.0281665505 73.7945
6 -154.2149772484 0.998E-03 0.5791149864 0.0282382761 78.8227
7 -154.2154013766 0.946E-03 0.5807612616 0.0283529586 80.1547
9 -154.2155863101 0.728E-03 0.5811967015 0.0284177838 90.5748
10 -154.2156771264 0.666E-03 0.5806114875 0.0284809977 98.4288
13 -154.2152959191 0.551E-03 0.5769390088 0.0284416023 102.0737
14 -154.2153867469 0.518E-03 0.5779373078 0.0284481282 108.0957
15 -154.2157485502 0.591E-03 0.5797107104 0.0285207875 113.1940
17 -154.2155761551 0.542E-03 0.5789206727 0.0284827008 118.9947
18 -154.2152820873 0.591E-03 0.5778317936 0.0284048399 126.5667
20 -154.2149643591 0.576E-03 0.5759329363 0.0283476513 136.1711
23 -154.2144492668 0.567E-03 0.5724947571 0.0282651135 138.0737
24 -154.2145046381 0.545E-03 0.5726010504 0.0282849351 140.3968
25 -154.2143374792 0.549E-03 0.5718384651 0.0282424227 145.4318
27 -154.2143532978 0.508E-03 0.5713277948 0.0282627752 151.4237
28 -154.2143850557 0.478E-03 0.5714554687 0.0282730155 154.2123
29 -154.2142630483 0.477E-03 0.5708071816 0.0282499003 158.4767
30 -154.2142516503 0.461E-03 0.5707289464 0.0282456908 164.1318
32 -154.2143205192 0.393E-03 0.5709675433 0.0282615314 168.3527
33 -154.2143268913 0.381E-03 0.5710481438 0.0282618010 173.9698
34 -154.2142697757 0.374E-03 0.5708342249 0.0282464867 176.5467
35 -154.2142382161 0.364E-03 0.5705453574 0.0282445157 180.3337
37 -154.2142545671 0.353E-03 0.5709890922 0.0282342035 196.3227
43 -154.2142786522 0.338E-03 0.5709181966 0.0282448021 210.1271
47 -154.2141936756 0.279E-03 0.5702447122 0.0282339135 213.8304
48 -154.2141714721 0.274E-03 0.5700811152 0.0282299422 217.4057
50 -154.2142349011 0.259E-03 0.5705952095 0.0282392369 220.4347
51 -154.2142558031 0.255E-03 0.5706638226 0.0282432224 225.0407
52 -154.2142459639 0.250E-03 0.5705054016 0.0282430508 226.3317
54 -154.2142414874 0.241E-03 0.5704619069 0.0282432930 229.7067
55 -154.2141816923 0.244E-03 0.5701632649 0.0282296541 231.4787
58 -154.2141962527 0.234E-03 0.5702356198 0.0282355615 242.0343
59 -154.2141407115 0.236E-03 0.5699009908 0.0282249518 243.7138
64 -154.2140982063 0.210E-03 0.5697155571 0.0282185982 244.8321
65 -154.2140859052 0.208E-03 0.5695592224 0.0282179642 246.3887
68 -154.2142066640 0.192E-03 0.5700721171 0.0282482227 253.0657
69 -154.2142296652 0.191E-03 0.5701563049 0.0282539698 257.6424
74 -154.2141124489 0.188E-03 0.5695159307 0.0282311202 265.1939
75 -154.2140945451 0.186E-03 0.5693436139 0.0282298927 267.8945
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.626633 GB ] [ VIRT MEM : 11.129417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727.579544 s ] [ CPU TIME: 50809.596840 s ] <<<<< ..
* Number of generators 106729
.. >>>>> [ RES MEM : 6.626633 GB ] [ VIRT MEM : 11.129417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727.580099 s ] [ CPU TIME: 50809.635227 s ] <<<<< ..
* Number of selectors 106729
* Number of comb teeth 100
* pt2_n_tasks_max 11
* Number of tasks 147505
* Number of fragmented tasks 16600
* Number of threads for PT2 72
* Memory (Gb) 4.972472577653825
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1602413067 0.154E-02 0.5091631955 0.0236951559 22.4428
6 -154.1600816551 0.870E-03 0.5061361195 0.0237776456 25.2939
7 -154.1600849174 0.729E-03 0.5070150241 0.0237558481 27.5365
8 -154.1602247014 0.637E-03 0.5083648844 0.0237633847 34.4325
11 -154.1602597631 0.452E-03 0.5078672601 0.0237741497 36.3090
12 -154.1606579599 0.579E-03 0.5100905859 0.0238486327 41.0772
14 -154.1604912054 0.493E-03 0.5091627648 0.0238222942 49.3529
17 -154.1607395977 0.435E-03 0.5099297253 0.0238916541 52.5228
20 -154.1607426805 0.385E-03 0.5095851528 0.0239123131 54.0278
22 -154.1607550697 0.359E-03 0.5092457080 0.0239262590 56.3158
23 -154.1608187594 0.349E-03 0.5096686029 0.0239409278 58.2535
24 -154.1606798600 0.325E-03 0.5089997590 0.0239102319 59.5819
25 -154.1606084891 0.320E-03 0.5085220817 0.0238977156 61.0838
27 -154.1606459052 0.306E-03 0.5092049875 0.0238864982 66.3210
29 -154.1606823814 0.291E-03 0.5090806651 0.0239079179 76.3768
34 -154.1606847249 0.263E-03 0.5095781367 0.0238992557 77.8199
35 -154.1606581297 0.257E-03 0.5094982066 0.0238912921 79.7629
36 -154.1605356620 0.268E-03 0.5087735004 0.0238715914 80.8188
38 -154.1606308091 0.267E-03 0.5094778792 0.0238829987 83.2732
39 -154.1607044631 0.271E-03 0.5098665606 0.0238999847 84.7296
40 -154.1607509872 0.268E-03 0.5103220223 0.0239021388 85.8459
41 -154.1605839046 0.282E-03 0.5095007778 0.0238662657 87.9801
42 -154.1605784709 0.275E-03 0.5097258124 0.0238561958 90.6329
43 -154.1605109831 0.277E-03 0.5093244177 0.0238440900 92.7949
46 -154.1605315050 0.274E-03 0.5099393330 0.0238336253 94.1269
47 -154.1605113158 0.269E-03 0.5096238306 0.0238369234 97.5984
49 -154.1605446720 0.260E-03 0.5097404833 0.0238461651 98.9119
50 -154.1605168358 0.228E-03 0.5096592414 0.0238388686 101.5731
51 -154.1605072041 0.223E-03 0.5095343723 0.0238394523 103.5259
53 -154.1604815914 0.218E-03 0.5094734372 0.0238331062 104.5592
54 -154.1604865162 0.214E-03 0.5094492644 0.0238360996 106.5858
56 -154.1604608670 0.208E-03 0.5094017862 0.0238294069 108.1356
58 -154.1603598642 0.204E-03 0.5090173451 0.0238039687 110.1098
60 -154.1602901385 0.212E-03 0.5086578961 0.0237901037 111.4828
61 -154.1602988916 0.209E-03 0.5088197467 0.0237892746 112.7788
63 -154.1602860637 0.203E-03 0.5086569603 0.0237890644 117.2123
========== ================= =========== =============== =============== =================
n_d = 639807
Using pt2-matching weight in selection
# PT2 weight 1.746363 0.5726187
# Total weight 3.635031 0.5726187
.. >>>>> [ RES MEM : 6.555641 GB ] [ VIRT MEM : 10.668884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 846.380280 s ] [ CPU TIME: 59281.716918 s ] <<<<< ..
* Number of generators 447620
.. >>>>> [ RES MEM : 6.555641 GB ] [ VIRT MEM : 10.668884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 846.381560 s ] [ CPU TIME: 59281.808082 s ] <<<<< ..
* Number of selectors 447620
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 2.250532 0.4443393
# Total weight 4.684454 0.4443393
* Correlation ratio 0.8079020776836512
Summary at N_det = 452412
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.09429566 -154.05677531
# Excit. (au) 0.00000000 0.03752036
# Excit. (eV) 0.00000000 1.02098128
# PT2 -0.11979888 0.00018607 -0.10351381 0.00018432
# rPT2 -0.11650982 0.00018096 -0.10110883 0.00018003
#
# E+PT2 -154.21409455 0.00018607 -154.16028911 0.00018432
# E+rPT2 -154.21080549 0.00018096 -154.15788414 0.00018003
# Excit. (au) 0.00000000 0.00026314 0.05380543 0.00026191
# Excit. (eV) 0.00000000 0.00716050 1.46412091 0.00712680
# ============ ============================= =============================
N_det = 452412
N_states = 2
N_sop = 49764
* State 1
< S^2 > = 1.293195832764508E-011
E = -154.094295661740
Variance = 0.569343613891418
PT norm = 0.168017536756458
PT2 = -0.119798883354690
rPT2 = -0.116509823542516
E+PT2 = -154.214094545095 +/- 1.860704654939288E-004
E+rPT2 = -154.210805485283 +/- 1.809619296449211E-004
* State 2
< S^2 > = 2.758629209022438E-012
E = -154.056775306139
Variance = 0.508801254871927
PT norm = 0.154227113905254
PT2 = -0.103513808616754
rPT2 = -0.101108833630706
E+PT2 = -154.160289114756 +/- 1.843151472037665E-004
E+rPT2 = -154.157884139770 +/- 1.800328845327451E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.752035560145828E-002 1.02098127839420
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.380543033939479E-002 1.46412090642154
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.292134551325489E-002 1.44006372355288
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.243965070707
Vee = 148.866770433055
Vecp = 0.000000000000000E+000
T = 153.833079368866
State 2
---------
Vnn = 99.4498196070447
Ven = -556.322191082450
Vee = 148.981088433034
Vecp = 0.000000000000000E+000
T = 153.834507736232
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1666 -154.23787754
-0.2274 -154.23508686
-0.2860 -154.23394538
-0.3408 -154.23316412
-0.3940 -154.23368005
-0.4924 -154.24061655
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1411 -154.17849614 0.05938140 1.61585088
-0.2061 -154.17777927 0.05730759 1.55941951
-0.2818 -154.17647278 0.05747259 1.56390950
-0.3537 -154.17522523 0.05793889 1.57659820
-0.4042 -154.17473029 0.05894977 1.60410547
-0.4771 -154.17764587 0.06297068 1.71352021
=========== =================== =================== ===================
* Number of unique beta determinants 138114
* Number of unique alpha determinants 138114
.. >>>>> [ RES MEM : 6.613453 GB ] [ VIRT MEM : 10.812542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 878.731878 s ] [ CPU TIME: 61584.540788 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1092229
* Number of threads for diagonalization 72
* Memory(Gb) 1.856652524322271
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0942956943 0.000000 0.890E-02 -154.0567753486 0.000000 0.601E-02
2 -154.1244453337 0.000002 0.672E-03 -154.0766151892 0.000001 0.143E-03
3 -154.1251465575 0.000002 0.706E-04 -154.0768164234 0.000000 0.202E-04
4 -154.1253781658 0.000000 0.360E-04 -154.0768363543 0.000000 0.277E-05
5 -154.1254212959 0.000000 0.111E-05 -154.0768396183 0.000000 0.447E-06
6 -154.1254237386 0.000000 0.105E-06 -154.0768402142 0.000000 0.243E-07
7 -154.1254239281 0.000000 0.790E-08 -154.0768402608 0.000000 0.127E-08
8 -154.1254239437 0.000000 0.872E-09 -154.0768402631 0.000000 0.782E-10
9 -154.1254239452 0.000000 0.130E-09 -154.0768402632 0.000000 0.485E-11
10 -154.1254239455 0.000000 0.185E-10 -154.0768402633 0.000000 0.496E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 7.755127 GB ] [ VIRT MEM : 12.146770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1188.164234 s ] [ CPU TIME: 83411.608804 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.566822 GB ] [ VIRT MEM : 10.762463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1188.291437 s ] [ CPU TIME: 83417.070686 s ] <<<<< ..
* Energy of state 1 -154.1254239454896
* S^2 of state 1 0.6253122226560350E-10
* Energy of state 2 -154.0768402632518
* S^2 of state 2 0.1667210377723960E-11
* Saved determinants 1092229
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 2.250532 0.4443393
# Total weight 4.771697 0.4443393
.. >>>>> [ RES MEM : 6.486149 GB ] [ VIRT MEM : 10.595451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1204.941144 s ] [ CPU TIME: 83641.049514 s ] <<<<< ..
* Number of generators 1079741
.. >>>>> [ RES MEM : 6.486149 GB ] [ VIRT MEM : 10.595451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1204.943828 s ] [ CPU TIME: 83641.235652 s ] <<<<< ..
* Number of selectors 1079741
* Number of comb teeth 100
* pt2_n_tasks_max 108
* PT2 Energy denominator -154.1254239454896
* PT2 Energy denominator -154.0768402632518
.. >>>>> [ RES MEM : 6.830761 GB ] [ VIRT MEM : 10.939819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1205.996251 s ] [ CPU TIME: 83706.132458 s ] <<<<< ..
* Number of generators 911538
.. >>>>> [ RES MEM : 6.830761 GB ] [ VIRT MEM : 10.939819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1205.998565 s ] [ CPU TIME: 83706.296865 s ] <<<<< ..
* Number of selectors 911538
* Number of comb teeth 100
* pt2_n_tasks_max 92
* Number of tasks 1342756
* Number of fragmented tasks 39066
* Number of threads for PT2 72
* Memory (Gb) 12.01469208769500
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2210330749 0.898E-03 0.4970023173 0.0203009609 142.8349
4 -154.2202691509 0.101E-02 0.4917338879 0.0201858056 159.5590
5 -154.2209534129 0.106E-02 0.4956780367 0.0203154515 170.9659
6 -154.2209414328 0.877E-03 0.4947138841 0.0203480969 188.1879
8 -154.2207167249 0.692E-03 0.4915821619 0.0203547176 220.3749
9 -154.2207466042 0.608E-03 0.4916313912 0.0203689920 238.0239
11 -154.2212362873 0.583E-03 0.4940348664 0.0204868169 240.5639
12 -154.2211610890 0.536E-03 0.4940777350 0.0204684708 243.3619
13 -154.2211356859 0.493E-03 0.4937905458 0.0204629645 259.0939
14 -154.2212570845 0.472E-03 0.4945536479 0.0204795938 295.9774
17 -154.2215510970 0.409E-03 0.4959920135 0.0205365316 301.8489
18 -154.2214383910 0.402E-03 0.4955939196 0.0205104726 323.0560
20 -154.2212295235 0.401E-03 0.4946684462 0.0204547436 331.6371
22 -154.2211285153 0.410E-03 0.4938275891 0.0204401781 349.1500
25 -154.2210426234 0.411E-03 0.4938746030 0.0204052324 377.8819
26 -154.2209795823 0.400E-03 0.4932383954 0.0204003420 391.3764
27 -154.2212759634 0.417E-03 0.4944247524 0.0204794653 397.9009
29 -154.2213888592 0.403E-03 0.4946254748 0.0205149499 402.6950
30 -154.2212930118 0.401E-03 0.4941046498 0.0204939888 437.5251
33 -154.2211466824 0.385E-03 0.4932999599 0.0204617813 447.9121
34 -154.2210379760 0.352E-03 0.4926637983 0.0204395722 474.9402
37 -154.2209958125 0.355E-03 0.4923853707 0.0204330653 478.5575
38 -154.2209946055 0.345E-03 0.4924268385 0.0204305269 497.5540
42 -154.2210948726 0.307E-03 0.4930154694 0.0204585878 506.4299
43 -154.2211613359 0.307E-03 0.4932322369 0.0204769235 525.3900
45 -154.2211743226 0.293E-03 0.4933874683 0.0204791564 540.7157
47 -154.2211192740 0.275E-03 0.4928873244 0.0204724352 545.7059
48 -154.2210701022 0.274E-03 0.4926440731 0.0204606389 554.5039
49 -154.2211392390 0.277E-03 0.4931953176 0.0204684369 570.7771
51 -154.2211133287 0.270E-03 0.4932683096 0.0204560068 579.1779
54 -154.2211102499 0.256E-03 0.4933795401 0.0204500868 585.6660
55 -154.2210570329 0.257E-03 0.4930993697 0.0204394036 600.3299
58 -154.2209713433 0.247E-03 0.4929071363 0.0204088240 610.6409
60 -154.2209816955 0.241E-03 0.4928545504 0.0204130417 616.1639
61 -154.2210280422 0.241E-03 0.4930338056 0.0204234312 628.7709
63 -154.2210518518 0.234E-03 0.4930973695 0.0204326704 633.0060
64 -154.2211091484 0.237E-03 0.4933478519 0.0204460306 644.6399
67 -154.2211665595 0.237E-03 0.4936537137 0.0204564918 649.0773
68 -154.2211678534 0.234E-03 0.4937200950 0.0204554131 651.1387
69 -154.2211673511 0.230E-03 0.4939236475 0.0204499110 674.5129
70 -154.2211759566 0.227E-03 0.4939186908 0.0204523158 677.9869
71 -154.2211622832 0.224E-03 0.4938168444 0.0204510758 679.6009
73 -154.2211322748 0.220E-03 0.4935992571 0.0204472396 686.9610
74 -154.2211360102 0.217E-03 0.4935329861 0.0204507248 702.1311
76 -154.2212052671 0.217E-03 0.4941172964 0.0204569637 725.4249
81 -154.2211936021 0.212E-03 0.4942953065 0.0204483929 728.1167
82 -154.2212272931 0.212E-03 0.4944424760 0.0204560860 742.8689
85 -154.2212027177 0.211E-03 0.4943352306 0.0204495948 751.6700
86 -154.2211962292 0.208E-03 0.4941877818 0.0204515798 784.7620
89 -154.2212284760 0.203E-03 0.4944544194 0.0204558113 799.0080
91 -154.2211669530 0.195E-03 0.4940824083 0.0204446905 800.7659
93 -154.2211779972 0.191E-03 0.4942846642 0.0204414300 803.0099
94 -154.2211748465 0.189E-03 0.4941960322 0.0204428501 807.5485
97 -154.2211865357 0.188E-03 0.4942040479 0.0204449917 815.9811
100 -154.2212151848 0.184E-03 0.4944971911 0.0204463911 822.6353
104 -154.2212783368 0.180E-03 0.4947644280 0.0204596973 840.7361
107 -154.2212583069 0.168E-03 0.4948318076 0.0204500822 848.0310
110 -154.2212882128 0.169E-03 0.4949922766 0.0204559134 868.3909
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 7.295189 GB ] [ VIRT MEM : 11.492577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2080.023146 s ] [ CPU TIME: 145845.855263 s ] <<<<< ..
* Number of generators 170057
.. >>>>> [ RES MEM : 7.295189 GB ] [ VIRT MEM : 11.492577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2080.023834 s ] [ CPU TIME: 145845.906051 s ] <<<<< ..
* Number of selectors 170057
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 244050
* Number of fragmented tasks 19783
* Number of threads for PT2 72
* Memory (Gb) 11.97519509639591
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1638645682 0.512E-03 0.4570190547 0.0183335882 29.3608
4 -154.1636974576 0.389E-03 0.4536059080 0.0183863703 33.3018
5 -154.1633724817 0.457E-03 0.4530279706 0.0182949299 37.6878
6 -154.1631213597 0.453E-03 0.4532048245 0.0181909134 44.4159
7 -154.1635103996 0.556E-03 0.4557528903 0.0182447814 46.2439
8 -154.1636181474 0.467E-03 0.4566287721 0.0182786328 47.9388
9 -154.1633343453 0.504E-03 0.4547526533 0.0182219137 55.3038
11 -154.1632065960 0.531E-03 0.4537696032 0.0181945837 56.4058
12 -154.1634461049 0.580E-03 0.4552412559 0.0182326671 59.9918
13 -154.1633881713 0.535E-03 0.4545658732 0.0182302682 65.0448
14 -154.1636076712 0.543E-03 0.4566944268 0.0182378851 67.6038
15 -154.1633352112 0.576E-03 0.4539388409 0.0182334000 70.0278
18 -154.1633034100 0.479E-03 0.4537789484 0.0182280450 74.5468
19 -154.1632224964 0.460E-03 0.4533449233 0.0182124600 80.3510
20 -154.1632829629 0.442E-03 0.4541284605 0.0182089710 82.4188
22 -154.1632197316 0.438E-03 0.4536991687 0.0182018649 88.2458
24 -154.1633381989 0.412E-03 0.4538393291 0.0182341428 92.1168
25 -154.1633638533 0.396E-03 0.4539035752 0.0182414147 102.2028
29 -154.1632529587 0.378E-03 0.4534535131 0.0182113907 106.4458
30 -154.1632621565 0.365E-03 0.4534214361 0.0182137236 109.2079
31 -154.1632684443 0.353E-03 0.4533776236 0.0182200119 110.9568
32 -154.1632858981 0.342E-03 0.4535340066 0.0182201531 112.5614
33 -154.1632253325 0.337E-03 0.4529454090 0.0182137350 117.4028
34 -154.1633072552 0.327E-03 0.4533437282 0.0182295672 120.7468
35 -154.1632513487 0.323E-03 0.4527797188 0.0182260715 122.8458
38 -154.1632980991 0.299E-03 0.4526510687 0.0182478228 127.5768
40 -154.1634898600 0.330E-03 0.4541360933 0.0182704816 135.5178
41 -154.1634751866 0.322E-03 0.4541881225 0.0182616790 147.1788
48 -154.1635951289 0.307E-03 0.4552217056 0.0182735430 149.9353
49 -154.1634913781 0.282E-03 0.4549025972 0.0182429707 151.2838
50 -154.1634673338 0.278E-03 0.4547611832 0.0182365432 153.7828
51 -154.1634258969 0.275E-03 0.4544693857 0.0182311376 158.2188
54 -154.1632913799 0.272E-03 0.4535951784 0.0182089669 162.0631
55 -154.1633373403 0.269E-03 0.4539444738 0.0182173434 163.7958
58 -154.1633207272 0.260E-03 0.4536825063 0.0182202256 169.4258
60 -154.1632743591 0.253E-03 0.4534182071 0.0182098812 170.8428
62 -154.1632556946 0.246E-03 0.4531730747 0.0182100311 173.8398
64 -154.1632007056 0.230E-03 0.4528999675 0.0181976678 174.9608
65 -154.1632004882 0.227E-03 0.4528333546 0.0182006469 178.5488
69 -154.1632315528 0.231E-03 0.4535238090 0.0181937907 181.1041
71 -154.1632517463 0.230E-03 0.4536569526 0.0181976229 188.6335
74 -154.1632336121 0.208E-03 0.4535336773 0.0181946002 191.2238
76 -154.1632231497 0.203E-03 0.4535044748 0.0181907498 192.2458
77 -154.1632396058 0.201E-03 0.4536335662 0.0181934458 196.4768
78 -154.1632300424 0.198E-03 0.4535591702 0.0181934207 197.9076
80 -154.1632096054 0.197E-03 0.4533828722 0.0181914176 201.8068
83 -154.1632161135 0.191E-03 0.4535019933 0.0181900685 205.9622
85 -154.1632346073 0.191E-03 0.4536884703 0.0181913217 207.1158
86 -154.1632390535 0.189E-03 0.4536467278 0.0181943358 209.8588
87 -154.1632378957 0.187E-03 0.4536102441 0.0181949670 212.8018
89 -154.1632373361 0.183E-03 0.4537198061 0.0181921035 217.0268
92 -154.1632450203 0.178E-03 0.4539326162 0.0181892873 220.0808
93 -154.1632860706 0.181E-03 0.4543069431 0.0181929260 222.5648
96 -154.1632720460 0.177E-03 0.4541269688 0.0181924720 224.2868
97 -154.1632452347 0.177E-03 0.4539307116 0.0181885604 228.9188
98 -154.1632405254 0.175E-03 0.4539075375 0.0181872300 230.9068
103 -154.1632273487 0.169E-03 0.4538378336 0.0181829716 236.3718
104 -154.1632511620 0.169E-03 0.4539571980 0.0181889666 237.6349
107 -154.1632334735 0.160E-03 0.4537676877 0.0181884086 240.6178
109 -154.1632096327 0.159E-03 0.4535400764 0.0181868139 241.8725
111 -154.1631870722 0.159E-03 0.4533280335 0.0181855760 244.8629
112 -154.1631808822 0.157E-03 0.4532830221 0.0181841135 246.2532
113 -154.1631644507 0.157E-03 0.4531978932 0.0181810134 247.5728
114 -154.1631723415 0.156E-03 0.4531796222 0.0181840811 249.8118
117 -154.1631800517 0.152E-03 0.4532225952 0.0181854899 251.2978
========== ================= =========== =============== =============== =================
n_d = 1544645
Using pt2-matching weight in selection
# PT2 weight 2.250532 0.4443393
# Total weight 4.771697 0.4443393
.. >>>>> [ RES MEM : 7.453484 GB ] [ VIRT MEM : 11.540085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2340.934283 s ] [ CPU TIME: 164465.867524 s ] <<<<< ..
* Number of generators 1079741
.. >>>>> [ RES MEM : 7.453484 GB ] [ VIRT MEM : 11.540085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2340.936979 s ] [ CPU TIME: 164466.061601 s ] <<<<< ..
* Number of selectors 1079741
* Number of comb teeth 100
* pt2_n_tasks_max 108
Using pt2-matching weight in selection
# PT2 weight 2.269632 0.4406000
# Total weight 4.812193 0.4406000
* Correlation ratio 0.8472614474717451
Summary at N_det = 1092229
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12542395 -154.07684026
# Excit. (au) 0.00000000 0.04858368
# Excit. (eV) 0.00000000 1.32202985
# PT2 -0.09586808 0.00016742 -0.08633979 0.00015248
# rPT2 -0.09394599 0.00016407 -0.08479770 0.00014976
#
# E+PT2 -154.22129203 0.00016742 -154.16318005 0.00015248
# E+rPT2 -154.21936993 0.00016407 -154.16163796 0.00014976
# Excit. (au) 0.00000000 0.00023677 0.05811198 0.00022645
# Excit. (eV) 0.00000000 0.00644295 1.58130805 0.00616215
# ============ ============================= =============================
N_det = 1092229
N_states = 2
N_sop = 97798
* State 1
< S^2 > = 6.253122226560350E-011
E = -154.125423945490
Variance = 0.494907741613844
PT norm = 0.143036944539873
PT2 = -9.586808294653398E-002
rPT2 = -9.394598865008309E-002
E+PT2 = -154.221292028436 +/- 1.674245760480373E-004
E+rPT2 = -154.219369934140 +/- 1.640678194214641E-004
* State 2
< S^2 > = 1.667210377723960E-012
E = -154.076840263252
Variance = 0.453222595193784
PT norm = 0.134853586982882
PT2 = -8.633978844320159E-002
rPT2 = -8.479770071149130E-002
E+PT2 = -154.163180051695 +/- 1.524819795101163E-004
E+rPT2 = -154.161637963963 +/- 1.497585469635548E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.858368223776210E-002 1.32202984766701
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.811197674109450E-002 1.58130804871239
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.773197017634857E-002 1.57096753935279
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.402743140231
Vee = 148.946849174926
Vecp = 0.000000000000000E+000
T = 153.880650412771
State 2
---------
Vnn = 99.4498196070447
Ven = -556.330991424730
Vee = 148.958441403122
Vecp = 0.000000000000000E+000
T = 153.845890151312
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1165 -154.25502857
-0.1666 -154.24377431
-0.2274 -154.23954190
-0.2860 -154.23761235
-0.3408 -154.23638525
-0.3940 -154.23628698
-0.4924 -154.24096485
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1011 -154.18115320 0.07387537 2.01025196
-0.1411 -154.17931290 0.06446141 1.75408503
-0.2061 -154.17839535 0.06114655 1.66388309
-0.2818 -154.17723121 0.06038114 1.64305513
-0.3537 -154.17613778 0.06024747 1.63941770
-0.4042 -154.17564787 0.06063912 1.65007506
-0.4771 -154.17775984 0.06320501 1.71989655
=========== =================== =================== ===================
* Number of unique beta determinants 306670
* Number of unique alpha determinants 306670
.. >>>>> [ RES MEM : 7.691898 GB ] [ VIRT MEM : 12.112503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2449.546888 s ] [ CPU TIME: 172100.489081 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2636943
* Number of threads for diagonalization 72
* Memory(Gb) 4.403197985142469
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1254239737 0.000000 0.360E-02 -154.0768402792 0.000000 0.233E-02
2 -154.1381380317 0.000001 0.524E-03 -154.0847354565 0.000000 0.939E-04
3 -154.1385812569 0.000001 0.907E-04 -154.0848569273 0.000000 0.141E-04
4 -154.1388016508 0.000001 0.489E-04 -154.0848843362 0.000000 0.377E-05
5 -154.1388881466 0.000000 0.225E-05 -154.0848892685 0.000000 0.599E-06
6 -154.1388943597 0.000000 0.342E-06 -154.0848898552 0.000000 0.201E-07
7 -154.1388950165 0.000000 0.297E-07 -154.0848898927 0.000000 0.101E-08
8 -154.1388950834 0.000000 0.505E-08 -154.0848898946 0.000000 0.709E-10
9 -154.1388950921 0.000000 0.591E-09 -154.0848898948 0.000000 0.502E-11
10 -154.1388950935 0.000000 0.824E-10 -154.0848898948 0.000000 0.430E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 10.433445 GB ] [ VIRT MEM : 15.269321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3507.516795 s ] [ CPU TIME: 246027.353622 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.958118 GB ] [ VIRT MEM : 12.321068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3507.799078 s ] [ CPU TIME: 246034.119927 s ] <<<<< ..
* Energy of state 1 -154.1388950934741
* S^2 of state 1 0.1368324379112717E-09
* Energy of state 2 -154.0848898947644
* S^2 of state 2 0.8698637491150356E-12
* Saved determinants 2636943
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 2.269632 0.4406000
# Total weight 4.913820 0.4406000
.. >>>>> [ RES MEM : 7.192226 GB ] [ VIRT MEM : 11.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3548.790932 s ] [ CPU TIME: 246537.753920 s ] <<<<< ..
* Number of generators 2591893
.. >>>>> [ RES MEM : 7.192226 GB ] [ VIRT MEM : 11.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3548.797130 s ] [ CPU TIME: 246538.193157 s ] <<<<< ..
* Number of selectors 2591893
* Number of comb teeth 100
* pt2_n_tasks_max 260
* PT2 Energy denominator -154.1388950934741
* PT2 Energy denominator -154.0848898947644
.. >>>>> [ RES MEM : 8.084248 GB ] [ VIRT MEM : 12.169716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3551.097008 s ] [ CPU TIME: 246646.855292 s ] <<<<< ..
* Number of generators 2338322
.. >>>>> [ RES MEM : 8.084248 GB ] [ VIRT MEM : 12.169716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3551.102570 s ] [ CPU TIME: 246647.255429 s ] <<<<< ..
* Number of selectors 2338322
* Number of comb teeth 100
* pt2_n_tasks_max 234
* Number of tasks 3298705
* Number of fragmented tasks 45025
* Number of threads for PT2 72
* Memory (Gb) 28.02651954047382
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2258401270 0.554E-03 0.4679247522 0.0175958830 357.0827
4 -154.2250826404 0.922E-03 0.4608417596 0.0175481240 440.1008
6 -154.2247316724 0.595E-03 0.4594703224 0.0174395342 496.7479
7 -154.2247679573 0.500E-03 0.4592511945 0.0174545465 527.9658
8 -154.2247493545 0.433E-03 0.4585541337 0.0174782952 592.0125
9 -154.2249281269 0.422E-03 0.4596044055 0.0175076423 672.8801
10 -154.2251296048 0.433E-03 0.4613336930 0.0175327824 687.2348
11 -154.2254008669 0.480E-03 0.4629734688 0.0175819227 695.6760
12 -154.2254793286 0.444E-03 0.4636067919 0.0175917788 700.3229
13 -154.2254387285 0.410E-03 0.4640123765 0.0175708497 724.2612
14 -154.2251625864 0.472E-03 0.4624539571 0.0175167023 749.5649
15 -154.2251542390 0.452E-03 0.4625394228 0.0175078758 834.6242
16 -154.2251834985 0.424E-03 0.4627094368 0.0175117094 859.3554
18 -154.2249047221 0.426E-03 0.4608881006 0.0174663177 873.2883
19 -154.2249476641 0.405E-03 0.4612371620 0.0174741387 914.6182
20 -154.2248878025 0.389E-03 0.4609784127 0.0174609246 922.2879
21 -154.2247520748 0.385E-03 0.4602292364 0.0174359557 979.4717
23 -154.2246119908 0.404E-03 0.4594181919 0.0174099732 1006.3977
24 -154.2245876679 0.388E-03 0.4599213482 0.0173836056 1013.3419
25 -154.2245071164 0.381E-03 0.4592796247 0.0173749762 1050.5605
26 -154.2246265494 0.385E-03 0.4597822814 0.0174073216 1092.2345
27 -154.2245694715 0.382E-03 0.4597016789 0.0173909577 1094.9012
28 -154.2248285794 0.451E-03 0.4612932420 0.0174354426 1153.4878
29 -154.2247905464 0.437E-03 0.4610744101 0.0174291936 1204.0763
32 -154.2247142173 0.405E-03 0.4607036243 0.0174163228 1241.1838
33 -154.2247790417 0.398E-03 0.4609874741 0.0174297510 1273.8833
34 -154.2247291237 0.389E-03 0.4607595172 0.0174208629 1332.6268
36 -154.2245571273 0.357E-03 0.4598040763 0.0173867433 1343.1439
37 -154.2245751030 0.347E-03 0.4600163250 0.0173889738 1390.3028
40 -154.2246596500 0.327E-03 0.4602332750 0.0174139062 1397.7748
41 -154.2247184271 0.324E-03 0.4605822110 0.0174261668 1457.4564
42 -154.2247370897 0.317E-03 0.4606165908 0.0174301302 1548.5486
44 -154.2246760760 0.302E-03 0.4602875023 0.0174167412 1553.9388
45 -154.2246482737 0.297E-03 0.4601082201 0.0174126706 1565.5736
47 -154.2247059840 0.289E-03 0.4605765684 0.0174168602 1614.4289
48 -154.2246779084 0.284E-03 0.4604563103 0.0174100248 1617.6903
49 -154.2245674236 0.273E-03 0.4600931284 0.0173770968 1646.7478
50 -154.2245620643 0.268E-03 0.4601198561 0.0173751309 1674.3144
52 -154.2245411972 0.258E-03 0.4598967636 0.0173759534 1719.3880
55 -154.2245932408 0.254E-03 0.4603181626 0.0173814462 1753.8959
58 -154.2246841877 0.245E-03 0.4607461563 0.0174027482 1790.9049
62 -154.2248880991 0.252E-03 0.4619949001 0.0174379029 1830.7458
63 -154.2249117999 0.249E-03 0.4621492136 0.0174416035 1925.5915
70 -154.2248520435 0.225E-03 0.4617082314 0.0174319624 1952.0659
71 -154.2249067471 0.229E-03 0.4621965641 0.0174371859 2009.8798
74 -154.2249180793 0.220E-03 0.4624704559 0.0174359427 2013.7438
75 -154.2249229349 0.217E-03 0.4625950482 0.0174345229 2024.0350
76 -154.2249139622 0.214E-03 0.4625213851 0.0174330438 2035.6893
77 -154.2248843721 0.213E-03 0.4623982629 0.0174257965 2056.3478
79 -154.2249159295 0.218E-03 0.4626719071 0.0174288402 2082.1159
80 -154.2249392979 0.214E-03 0.4626979612 0.0174392978 2105.0186
82 -154.2249294281 0.209E-03 0.4626882467 0.0174350906 2170.5083
86 -154.2249763268 0.204E-03 0.4628312187 0.0174497445 2221.4260
87 -154.2249875427 0.202E-03 0.4629413688 0.0174500811 2229.6278
89 -154.2250046932 0.199E-03 0.4630827797 0.0174511777 2239.6247
90 -154.2250133606 0.197E-03 0.4631122443 0.0174531113 2245.9719
91 -154.2249907915 0.196E-03 0.4630660225 0.0174463079 2274.0619
92 -154.2249673065 0.196E-03 0.4628652572 0.0174434652 2329.7048
97 -154.2249376825 0.181E-03 0.4627993995 0.0174371680 2345.0108
100 -154.2249438829 0.176E-03 0.4629419395 0.0174350255 2369.9569
101 -154.2249510515 0.174E-03 0.4629967043 0.0174355962 2380.8019
103 -154.2249696444 0.172E-03 0.4631585777 0.0174375244 2417.6575
104 -154.2249657957 0.170E-03 0.4631602839 0.0174356308 2464.4221
105 -154.2249839668 0.170E-03 0.4632035236 0.0174406401 2493.7363
113 -154.2250315261 0.161E-03 0.4635697558 0.0174450821 2530.7727
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 10.462654 GB ] [ VIRT MEM : 14.512028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6094.566754 s ] [ CPU TIME: 427427.936785 s ] <<<<< ..
* Number of generators 260592
.. >>>>> [ RES MEM : 10.462654 GB ] [ VIRT MEM : 14.512028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6094.567656 s ] [ CPU TIME: 427428.002115 s ] <<<<< ..
* Number of selectors 260592
* Number of comb teeth 100
* pt2_n_tasks_max 27
* Number of tasks 369572
* Number of fragmented tasks 21261
* Number of threads for PT2 72
* Memory (Gb) 27.91585738152266
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1648378279 0.771E-03 0.4326862176 0.0161705498 48.0995
4 -154.1640834161 0.975E-03 0.4266893196 0.0160657167 54.7878
5 -154.1643581259 0.845E-03 0.4296479043 0.0160565111 58.9337
6 -154.1642235679 0.695E-03 0.4298850310 0.0159977620 68.3028
8 -154.1647382485 0.689E-03 0.4335732944 0.0160550798 73.6856
9 -154.1646931666 0.607E-03 0.4319884639 0.0160941042 79.1235
10 -154.1645285684 0.567E-03 0.4296515118 0.0161157772 84.9229
11 -154.1645153851 0.511E-03 0.4299351388 0.0161080150 89.1204
12 -154.1645695391 0.490E-03 0.4300839871 0.0161281571 90.4204
13 -154.1645608636 0.450E-03 0.4298907959 0.0161277543 94.6766
14 -154.1644492620 0.431E-03 0.4292365444 0.0161085069 101.2477
15 -154.1643941223 0.405E-03 0.4285682471 0.0161055233 104.4469
17 -154.1644727932 0.357E-03 0.4285902574 0.0161425239 120.7165
19 -154.1645827750 0.349E-03 0.4297696676 0.0161420705 122.1595
20 -154.1647597699 0.351E-03 0.4304581936 0.0161830549 127.6469
22 -154.1647394472 0.360E-03 0.4307287862 0.0161648132 129.0294
23 -154.1647102673 0.344E-03 0.4305872660 0.0161573827 136.0896
24 -154.1647469865 0.332E-03 0.4309617325 0.0161573689 140.5586
25 -154.1647065349 0.320E-03 0.4307245528 0.0161481074 143.9687
27 -154.1647847970 0.321E-03 0.4311711875 0.0161645436 153.2655
28 -154.1649189266 0.338E-03 0.4316860028 0.0161994371 159.0494
29 -154.1650211751 0.312E-03 0.4323579016 0.0162086176 164.7454
30 -154.1650939535 0.310E-03 0.4327095181 0.0162226130 168.6607
32 -154.1650354522 0.295E-03 0.4326294620 0.0162013928 172.5564
34 -154.1650447090 0.288E-03 0.4330659357 0.0161913620 188.0280
35 -154.1650838864 0.276E-03 0.4332682640 0.0162054360 189.7727
38 -154.1652055985 0.271E-03 0.4340336857 0.0162298407 192.7973
40 -154.1652307647 0.255E-03 0.4342218321 0.0162320071 194.0595
41 -154.1651950440 0.251E-03 0.4338252741 0.0162308994 201.2464
42 -154.1652177536 0.246E-03 0.4339494049 0.0162354320 204.9806
43 -154.1651341648 0.255E-03 0.4333732686 0.0162209849 206.3948
44 -154.1651447788 0.249E-03 0.4334940568 0.0162224359 215.3562
45 -154.1651882940 0.249E-03 0.4336318385 0.0162326468 216.8024
47 -154.1651211459 0.249E-03 0.4332561544 0.0162168418 222.8524
48 -154.1651674175 0.248E-03 0.4338179577 0.0162167707 228.3249
51 -154.1651131109 0.242E-03 0.4338864103 0.0161951185 236.8055
53 -154.1650824090 0.234E-03 0.4339840671 0.0161806334 240.1594
54 -154.1650831179 0.229E-03 0.4340977470 0.0161776584 243.5744
55 -154.1650639088 0.226E-03 0.4339400432 0.0161741954 246.4646
58 -154.1651011892 0.220E-03 0.4341341091 0.0161774139 253.1574
61 -154.1651370035 0.217E-03 0.4342375085 0.0161889546 257.7915
63 -154.1651130582 0.217E-03 0.4339775934 0.0161875271 267.4684
69 -154.1649852449 0.208E-03 0.4329100872 0.0161733700 270.8714
70 -154.1650036152 0.205E-03 0.4329930592 0.0161783964 273.3624
71 -154.1649936794 0.203E-03 0.4331057311 0.0161714537 278.6466
73 -154.1650260745 0.199E-03 0.4331107166 0.0161816971 280.1944
74 -154.1649853812 0.204E-03 0.4329211770 0.0161712266 283.7215
75 -154.1649874623 0.201E-03 0.4330330965 0.0161680859 285.6744
77 -154.1648957064 0.208E-03 0.4324851408 0.0161518526 292.4242
78 -154.1649211579 0.207E-03 0.4326476685 0.0161561171 298.7082
81 -154.1649027642 0.202E-03 0.4325309508 0.0161533073 302.9606
82 -154.1648992817 0.199E-03 0.4325639875 0.0161515131 304.3917
83 -154.1649290742 0.199E-03 0.4327248756 0.0161573466 306.5825
84 -154.1649445732 0.197E-03 0.4328035972 0.0161607891 310.5556
89 -154.1649615226 0.184E-03 0.4327694033 0.0161691969 320.7345
92 -154.1649568033 0.180E-03 0.4329479261 0.0161626385 328.3045
96 -154.1649765305 0.177E-03 0.4332382731 0.0161614201 330.3684
97 -154.1649465168 0.173E-03 0.4328941873 0.0161636259 335.3775
100 -154.1649036394 0.172E-03 0.4326626428 0.0161541298 338.7495
101 -154.1648988804 0.171E-03 0.4325716447 0.0161548497 344.3735
103 -154.1648866093 0.168E-03 0.4324321307 0.0161546569 345.4030
104 -154.1649002623 0.166E-03 0.4325954958 0.0161547381 352.4394
110 -154.1649286105 0.156E-03 0.4327147518 0.0161601887 357.6247
111 -154.1649095481 0.156E-03 0.4325547755 0.0161578986 361.0719
112 -154.1649151205 0.155E-03 0.4325853311 0.0161589861 365.8489
113 -154.1648871632 0.156E-03 0.4324646879 0.0161524541 367.3384
117 -154.1648805375 0.151E-03 0.4323533924 0.0161520468 371.3917
120 -154.1648525463 0.148E-03 0.4322400829 0.0161448220 372.7250
121 -154.1648357708 0.148E-03 0.4321214568 0.0161421944 375.8944
122 -154.1648305908 0.147E-03 0.4321078492 0.0161407429 382.9366
========== ================= =========== =============== =============== =================
n_d = 3729200
Using pt2-matching weight in selection
# PT2 weight 2.269632 0.4406000
# Total weight 4.913820 0.4406000
.. >>>>> [ RES MEM : 8.587944 GB ] [ VIRT MEM : 12.520409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6483.189932 s ] [ CPU TIME: 455084.890799 s ] <<<<< ..
* Number of generators 2591893
.. >>>>> [ RES MEM : 8.587944 GB ] [ VIRT MEM : 12.520409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6483.195870 s ] [ CPU TIME: 455085.317853 s ] <<<<< ..
* Number of selectors 2591893
* Number of comb teeth 100
* pt2_n_tasks_max 260
Using pt2-matching weight in selection
# PT2 weight 1.886022 0.5302166
# Total weight 4.083292 0.5302166
* Correlation ratio 0.8632895850051997
Summary at N_det = 2636943
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13889509 -154.08488989
# Excit. (au) 0.00000000 0.05400520
# Excit. (eV) 0.00000000 1.46955688
# PT2 -0.08613643 0.00016120 -0.07994070 0.00014652
# rPT2 -0.08465954 0.00015843 -0.07867089 0.00014419
#
# E+PT2 -154.22503153 0.00016120 -154.16483059 0.00014652
# E+rPT2 -154.22355463 0.00015843 -154.16356078 0.00014419
# Excit. (au) 0.00000000 0.00022797 0.06020094 0.00021783
# Excit. (eV) 0.00000000 0.00620326 1.63815153 0.00592756
# ============ ============================= =============================
N_det = 2636943
N_states = 2
N_sop = 169810
* State 1
< S^2 > = 1.368324379112717E-010
E = -154.138895093474
Variance = 0.463569755769645
PT norm = 0.132079832469679
PT2 = -8.613643262569685E-002
rPT2 = -8.465953999608868E-002
E+PT2 = -154.225031526100 +/- 1.611958943826203E-004
E+rPT2 = -154.223554633470 +/- 1.584320345258822E-004
* State 2
< S^2 > = 8.698637491150356E-013
E = -154.084889894764
Variance = 0.432107849183880
PT norm = 0.127046223292087
PT2 = -7.994069608446842E-002
rPT2 = -7.867088948725495E-002
E+PT2 = -154.164830590849 +/- 1.465174146488378E-004
E+rPT2 = -154.163560784252 +/- 1.441900796512645E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.400519870977405E-002 1.46955688278432
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.020093525100249E-002 1.63815152729273
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.999384921861406E-002 1.63251642712653
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.544144138772
Vee = 149.035457085030
Vecp = 0.000000000000000E+000
T = 153.919972353224
State 2
---------
Vnn = 99.4498196070447
Ven = -556.335982673526
Vee = 148.949120598722
Vecp = 0.000000000000000E+000
T = 153.852152572995
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0939 -154.26170428
-0.1165 -154.25690734
-0.1666 -154.24680417
-0.2274 -154.24231023
-0.2860 -154.24013709
-0.3408 -154.23875148
-0.3940 -154.23837705
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0848 -154.18825062 0.07345366 1.99877655
-0.1011 -154.18292484 0.07398250 2.01316707
-0.1411 -154.18025811 0.06654606 1.81081123
-0.2061 -154.17906888 0.06324135 1.72088543
-0.2818 -154.17790897 0.06222813 1.69331421
-0.3537 -154.17687840 0.06187308 1.68365295
-0.4042 -154.17639066 0.06198639 1.68673623
=========== =================== =================== ===================
* Number of unique beta determinants 698094
* Number of unique alpha determinants 698094
.. >>>>> [ RES MEM : 9.330696 GB ] [ VIRT MEM : 14.455589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6897.594068 s ] [ CPU TIME: 484017.058951 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 6366159
* Number of threads for diagonalization 72
* Memory(Gb) 10.50522397086024
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1388950974 0.000000 0.183E-02 -154.0848898959 0.000000 0.980E-03
2 -154.1458849451 0.000001 0.249E-03 -154.0882994244 0.000000 0.998E-04
3 -154.1460824906 0.000001 0.367E-04 -154.0883985668 0.000000 0.239E-04
4 -154.1461619923 0.000001 0.108E-04 -154.0884375542 0.000000 0.671E-05
5 -154.1461855354 0.000000 0.148E-05 -154.0884473039 0.000000 0.745E-06
6 -154.1461889974 0.000000 0.332E-06 -154.0884482344 0.000000 0.454E-07
7 -154.1461898738 0.000000 0.463E-07 -154.0884483301 0.000000 0.318E-08
8 -154.1461899613 0.000000 0.491E-08 -154.0884483366 0.000000 0.433E-09
9 -154.1461899720 0.000000 0.115E-08 -154.0884483373 0.000000 0.369E-10
10 -154.1461899741 0.000000 0.130E-09 -154.0884483374 0.000000 0.475E-11
11 -154.1461899744 0.000000 0.154E-10 -154.0884483374 0.000000 0.347E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 15.858753 GB ] [ VIRT MEM : 21.663731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11428.265919 s ] [ CPU TIME: 798026.427105 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.408234 GB ] [ VIRT MEM : 14.358051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11429.051658 s ] [ CPU TIME: 798033.652865 s ] <<<<< ..
* Energy of state 1 -154.1461899744167
* S^2 of state 1 0.7347936912163173E-11
* Energy of state 2 -154.0884483373897
* S^2 of state 2 0.2380265138690513E-12
* Saved determinants 6366159
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.886022 0.5302166
# Total weight 4.129235 0.5302166
.. >>>>> [ RES MEM : 8.704311 GB ] [ VIRT MEM : 12.614796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11533.061889 s ] [ CPU TIME: 799144.451494 s ] <<<<< ..
* Number of generators 6205177
.. >>>>> [ RES MEM : 8.704311 GB ] [ VIRT MEM : 12.614796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11533.076206 s ] [ CPU TIME: 799145.480490 s ] <<<<< ..
* Number of selectors 6205177
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1461899744167
* PT2 Energy denominator -154.0884483373897
.. >>>>> [ RES MEM : 10.832226 GB ] [ VIRT MEM : 14.751038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11539.325232 s ] [ CPU TIME: 799415.272838 s ] <<<<< ..
* Number of generators 5719113
.. >>>>> [ RES MEM : 10.832226 GB ] [ VIRT MEM : 14.751038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11539.337752 s ] [ CPU TIME: 799415.285274 s ] <<<<< ..
* Number of selectors 5719113
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7146201
* Number of fragmented tasks 48501
* Number of threads for PT2 72
* Memory (Gb) 28.98528229262680
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2290351484 0.204E-02 0.4565950145 0.0163356216 810.9674
4 -154.2276829929 0.205E-02 0.4480128309 0.0160870536 942.6563
5 -154.2281206884 0.162E-02 0.4513398820 0.0161460625 1046.8833
6 -154.2283836934 0.130E-02 0.4542615993 0.0161585888 1140.7001
7 -154.2276227857 0.135E-02 0.4483025479 0.0160524466 1316.7859
8 -154.2274830080 0.118E-02 0.4471784001 0.0160308560 1402.5254
9 -154.2273068695 0.105E-02 0.4467120193 0.0159743502 1554.2553
11 -154.2268635408 0.900E-03 0.4438843116 0.0158887478 1621.1443
12 -154.2270399109 0.839E-03 0.4444183589 0.0159377075 1721.9204
13 -154.2272165859 0.791E-03 0.4443082780 0.0160182686 1808.1993
14 -154.2272686285 0.733E-03 0.4439411397 0.0160478694 1936.9233
15 -154.2274775579 0.754E-03 0.4453117640 0.0160847352 1963.8413
16 -154.2273901990 0.710E-03 0.4454727396 0.0160430147 1994.5271
17 -154.2276366298 0.711E-03 0.4472982893 0.0160841088 2050.3353
18 -154.2274709083 0.691E-03 0.4464165147 0.0160510702 2149.6620
19 -154.2274366537 0.654E-03 0.4467703301 0.0160258641 2291.9233
20 -154.2274047982 0.603E-03 0.4465459611 0.0160215598 2339.7437
21 -154.2273528653 0.576E-03 0.4462239178 0.0160144086 2435.4068
22 -154.2272710282 0.555E-03 0.4455893056 0.0160035752 2471.9834
23 -154.2271662665 0.540E-03 0.4452262710 0.0159730969 2532.3629
24 -154.2270166171 0.539E-03 0.4443180883 0.0159457808 2604.8863
25 -154.2269429405 0.522E-03 0.4439569746 0.0159317698 2634.2567
27 -154.2269839073 0.467E-03 0.4440042320 0.0159476270 2795.8613
28 -154.2270971507 0.464E-03 0.4447238663 0.0159666116 2876.3993
29 -154.2271540612 0.451E-03 0.4453660362 0.0159681959 2948.0323
30 -154.2271439947 0.436E-03 0.4455805024 0.0159561612 3112.4114
32 -154.2272493254 0.430E-03 0.4461876098 0.0159797429 3161.0074
33 -154.2272714049 0.417E-03 0.4461598061 0.0159881628 3234.1436
34 -154.2272893021 0.370E-03 0.4463137661 0.0159896848 3367.5113
36 -154.2272278440 0.354E-03 0.4459051098 0.0159799359 3439.8294
37 -154.2272554016 0.345E-03 0.4459996682 0.0159903166 3448.2093
38 -154.2272818094 0.337E-03 0.4461555307 0.0159952265 3499.3089
39 -154.2273567676 0.337E-03 0.4469176970 0.0159988542 3589.6163
40 -154.2273670376 0.328E-03 0.4469390919 0.0160009728 3632.7385
41 -154.2273993620 0.292E-03 0.4472829644 0.0159973986 3699.4033
42 -154.2273402232 0.291E-03 0.4469265740 0.0159864267 3764.5219
43 -154.2272690556 0.293E-03 0.4464224576 0.0159772064 3850.8419
44 -154.2273048551 0.289E-03 0.4467651926 0.0159827388 3871.3724
45 -154.2273003213 0.282E-03 0.4466839987 0.0159836686 3907.5125
46 -154.2274027080 0.295E-03 0.4473134221 0.0160020192 3950.4666
47 -154.2273767984 0.273E-03 0.4471720503 0.0159983568 4048.3304
48 -154.2273532015 0.268E-03 0.4469161240 0.0159971367 4102.5493
49 -154.2273210640 0.264E-03 0.4467757411 0.0159910242 4134.7874
50 -154.2272315014 0.274E-03 0.4461240189 0.0159785845 4237.8654
51 -154.2272295855 0.269E-03 0.4461297353 0.0159791298 4259.9283
52 -154.2272416268 0.264E-03 0.4461329092 0.0159827848 4318.7718
54 -154.2272995855 0.260E-03 0.4465378692 0.0159906294 4378.5887
55 -154.2272191544 0.268E-03 0.4460443336 0.0159759051 4439.9748
56 -154.2272666115 0.267E-03 0.4465126990 0.0159796010 4449.7593
58 -154.2272406998 0.280E-03 0.4460550590 0.0159859272 4522.9142
60 -154.2272256792 0.270E-03 0.4458824176 0.0159856821 4529.2985
61 -154.2271968964 0.268E-03 0.4456725724 0.0159831707 4582.4597
62 -154.2272293646 0.265E-03 0.4457978426 0.0159906120 4691.7924
63 -154.2272256287 0.261E-03 0.4457779772 0.0159892973 4717.4928
64 -154.2271804697 0.261E-03 0.4454592403 0.0159831989 4788.2575
68 -154.2271081472 0.237E-03 0.4450295122 0.0159697394 4792.7316
69 -154.2271292389 0.235E-03 0.4452237081 0.0159716777 4925.9333
71 -154.2271134513 0.234E-03 0.4449846387 0.0159736363 4967.3743
74 -154.2271093400 0.229E-03 0.4449726571 0.0159699400 5081.2839
75 -154.2270902373 0.227E-03 0.4448296354 0.0159676247 5106.9984
76 -154.2270918907 0.224E-03 0.4448774796 0.0159666180 5108.5642
77 -154.2270758932 0.222E-03 0.4447584923 0.0159633658 5222.6813
78 -154.2270359865 0.214E-03 0.4446027628 0.0159527916 5237.9048
79 -154.2270206430 0.212E-03 0.4444372589 0.0159513811 5264.2758
80 -154.2270605030 0.213E-03 0.4447148366 0.0159561607 5354.7067
82 -154.2270008952 0.214E-03 0.4443963913 0.0159444052 5398.0588
83 -154.2270304155 0.213E-03 0.4445583929 0.0159495601 5411.5098
84 -154.2270261323 0.211E-03 0.4445087695 0.0159493264 5460.8514
85 -154.2270131457 0.209E-03 0.4443630845 0.0159490862 5489.9183
86 -154.2270308353 0.207E-03 0.4445183639 0.0159499522 5552.6983
87 -154.2270796816 0.211E-03 0.4447532480 0.0159608479 5580.0915
89 -154.2271068889 0.207E-03 0.4449855191 0.0159629075 5613.8050
91 -154.2271441419 0.214E-03 0.4451118382 0.0159760538 5758.4695
92 -154.2271332854 0.212E-03 0.4450606359 0.0159737205 5769.9584
93 -154.2271151372 0.211E-03 0.4450133069 0.0159681636 5810.4754
96 -154.2270193801 0.211E-03 0.4443289014 0.0159552763 5901.8932
97 -154.2269960941 0.210E-03 0.4441577002 0.0159517435 5921.6733
100 -154.2269895697 0.208E-03 0.4441642697 0.0159490911 5990.9363
103 -154.2269458850 0.204E-03 0.4439010681 0.0159408290 6088.7913
104 -154.2269299012 0.203E-03 0.4438001550 0.0159378059 6133.0849
105 -154.2269429103 0.202E-03 0.4438765585 0.0159401571 6182.4506
107 -154.2269121806 0.199E-03 0.4437144807 0.0159335833 6226.9893
108 -154.2268994310 0.198E-03 0.4436319219 0.0159323309 6236.3595
110 -154.2269573023 0.193E-03 0.4439634456 0.0159425826 6289.5304
112 -154.2269516357 0.190E-03 0.4439214828 0.0159407953 6325.9733
113 -154.2269687809 0.189E-03 0.4440426287 0.0159431179 6405.7593
115 -154.2269337193 0.188E-03 0.4438015111 0.0159383469 6450.1419
116 -154.2269078381 0.188E-03 0.4436041268 0.0159347181 6466.7825
119 -154.2269172116 0.184E-03 0.4437553658 0.0159318280 6488.3753
120 -154.2269280450 0.183E-03 0.4438465897 0.0159331542 6609.1666
122 -154.2269416349 0.180E-03 0.4438841748 0.0159367500 6661.2733
123 -154.2269559088 0.179E-03 0.4439116230 0.0159410861 6668.1093
124 -154.2269418822 0.178E-03 0.4437424521 0.0159404463 6754.4498
125 -154.2269613782 0.178E-03 0.4438543396 0.0159433698 6794.5373
126 -154.2269666426 0.175E-03 0.4438019534 0.0159470630 6873.2313
128 -154.2269627975 0.173E-03 0.4439208557 0.0159433380 6914.5923
129 -154.2269591171 0.171E-03 0.4438768398 0.0159430295 6934.7723
133 -154.2269312716 0.167E-03 0.4436781363 0.0159376110 6970.6443
134 -154.2268973242 0.169E-03 0.4434391745 0.0159327286 7006.9573
135 -154.2268793399 0.169E-03 0.4433008717 0.0159304478 7020.0273
136 -154.2268636623 0.168E-03 0.4432207860 0.0159272931 7089.0395
137 -154.2268542623 0.167E-03 0.4431867172 0.0159251102 7119.8066
138 -154.2268603948 0.166E-03 0.4431816566 0.0159270810 7176.1515
139 -154.2268758606 0.166E-03 0.4433366767 0.0159282728 7191.1983
141 -154.2268712198 0.164E-03 0.4433246056 0.0159272518 7263.0713
143 -154.2268666842 0.160E-03 0.4433108967 0.0159257428 7311.6394
144 -154.2268452054 0.161E-03 0.4431861488 0.0159222577 7342.5109
145 -154.2268589648 0.160E-03 0.4432901394 0.0159235330 7364.5727
147 -154.2268646580 0.160E-03 0.4432976756 0.0159244111 7436.5186
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 14.315922 GB ] [ VIRT MEM : 18.462719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19004.105006 s ] [ CPU TIME: 1330953.480188 s ] <<<<< ..
* Number of generators 509348
.. >>>>> [ RES MEM : 14.315922 GB ] [ VIRT MEM : 18.462719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19004.106505 s ] [ CPU TIME: 1330953.481636 s ] <<<<< ..
* Number of selectors 509348
* Number of comb teeth 100
* pt2_n_tasks_max 51
* Number of tasks 688710
* Number of fragmented tasks 21893
* Number of threads for PT2 72
* Memory (Gb) 28.71494985356927
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1681946741 0.208E-02 0.4335352232 0.0160112774 91.5637
4 -154.1678625080 0.144E-02 0.4342403228 0.0158169820 115.4607
5 -154.1664702255 0.184E-02 0.4281202775 0.0155224497 120.1637
7 -154.1662952455 0.125E-02 0.4281899409 0.0154161509 146.8006
8 -154.1663565285 0.109E-02 0.4291121719 0.0153897344 149.9092
9 -154.1662562894 0.959E-03 0.4284660120 0.0153673985 157.7728
10 -154.1663013516 0.856E-03 0.4291876806 0.0153578588 163.0957
11 -154.1663910007 0.777E-03 0.4294581741 0.0153759017 179.5702
13 -154.1661035663 0.729E-03 0.4267720616 0.0153609642 196.4747
14 -154.1663713803 0.727E-03 0.4287232877 0.0153981428 207.9118
15 -154.1664739445 0.684E-03 0.4290239004 0.0154250318 213.6818
17 -154.1666290507 0.609E-03 0.4295738167 0.0154624452 218.6078
18 -154.1668441244 0.614E-03 0.4315035314 0.0154861651 233.2997
19 -154.1666705293 0.607E-03 0.4305985199 0.0154484930 242.6397
20 -154.1666208567 0.577E-03 0.4299932526 0.0154468658 257.8989
23 -154.1666334421 0.510E-03 0.4303250715 0.0154447072 265.8470
24 -154.1667283421 0.498E-03 0.4311374033 0.0154473024 272.8849
26 -154.1667362680 0.453E-03 0.4314310112 0.0154534516 284.5007
27 -154.1666154382 0.453E-03 0.4304676612 0.0154386979 302.0861
28 -154.1666668892 0.439E-03 0.4306041964 0.0154504817 306.6650
29 -154.1665629074 0.436E-03 0.4296104523 0.0154439393 319.3681
30 -154.1666767831 0.437E-03 0.4303120749 0.0154628877 345.9237
34 -154.1665373717 0.408E-03 0.4296464663 0.0154244710 352.3860
35 -154.1665564589 0.396E-03 0.4297878958 0.0154272797 360.4597
36 -154.1664930143 0.382E-03 0.4292637480 0.0154178395 364.4651
37 -154.1664145602 0.379E-03 0.4287158858 0.0154074570 369.5987
38 -154.1664722788 0.374E-03 0.4287945308 0.0154253417 371.1241
40 -154.1663618638 0.365E-03 0.4279491897 0.0154107807 386.6762
42 -154.1663808818 0.327E-03 0.4280219005 0.0154152257 401.9768
43 -154.1663369697 0.322E-03 0.4275527951 0.0154133185 412.5692
45 -154.1663176053 0.308E-03 0.4271960989 0.0154177574 422.7468
47 -154.1663933556 0.305E-03 0.4281673881 0.0154142120 430.7197
48 -154.1664033543 0.298E-03 0.4281672784 0.0154169925 440.8226
51 -154.1662610816 0.301E-03 0.4270969482 0.0154003878 458.7327
52 -154.1662688638 0.295E-03 0.4271641482 0.0154002959 459.7897
53 -154.1663383457 0.298E-03 0.4275725575 0.0154139049 467.7756
54 -154.1664240326 0.305E-03 0.4282238206 0.0154243901 469.1128
55 -154.1664220429 0.299E-03 0.4282040687 0.0154244595 472.4329
56 -154.1664371104 0.294E-03 0.4283695956 0.0154257155 475.9086
58 -154.1664554376 0.284E-03 0.4286947142 0.0154210480 489.0181
61 -154.1665078213 0.273E-03 0.4288428849 0.0154358746 491.9231
62 -154.1664858921 0.269E-03 0.4286722324 0.0154325402 503.8986
67 -154.1663752231 0.256E-03 0.4279012891 0.0154164431 517.0716
69 -154.1663267015 0.255E-03 0.4275808875 0.0154085111 522.1637
71 -154.1662844851 0.250E-03 0.4273018994 0.0154015655 537.3738
74 -154.1662437264 0.245E-03 0.4271040387 0.0153936538 540.4227
75 -154.1661668102 0.237E-03 0.4266173281 0.0153799504 545.5187
77 -154.1661927305 0.233E-03 0.4266958084 0.0153881560 560.5107
78 -154.1662335873 0.234E-03 0.4269609627 0.0153945312 567.9207
80 -154.1662836139 0.230E-03 0.4271457465 0.0154077550 576.1347
82 -154.1662369593 0.228E-03 0.4267833253 0.0154026351 583.0471
86 -154.1663188616 0.218E-03 0.4273651966 0.0154130073 599.3857
89 -154.1663117428 0.212E-03 0.4271876131 0.0154160872 606.4877
90 -154.1662777385 0.212E-03 0.4269767735 0.0154105533 612.0947
91 -154.1662850092 0.210E-03 0.4269886632 0.0154125255 620.9177
92 -154.1662737606 0.208E-03 0.4268651162 0.0154134503 625.8520
93 -154.1662664225 0.206E-03 0.4268237718 0.0154129698 630.0936
96 -154.1662955394 0.201E-03 0.4269426660 0.0154195007 640.8171
103 -154.1662420200 0.182E-03 0.4264066416 0.0154170474 700.5678
114 -154.1662837845 0.168E-03 0.4266475667 0.0154237873 710.1507
118 -154.1663041907 0.164E-03 0.4267702301 0.0154267893 716.4271
123 -154.1662998856 0.160E-03 0.4267001130 0.0154280580 731.4017
125 -154.1663302695 0.159E-03 0.4269444166 0.0154314758 734.2468
126 -154.1663313124 0.158E-03 0.4269553613 0.0154315521 744.9326
128 -154.1663402345 0.156E-03 0.4269439587 0.0154361302 756.7517
132 -154.1663356209 0.155E-03 0.4269035671 0.0154351935 758.1817
133 -154.1663394338 0.154E-03 0.4269351685 0.0154352214 760.6620
134 -154.1663441658 0.153E-03 0.4269670644 0.0154361574 766.1448
137 -154.1663079969 0.146E-03 0.4267342466 0.0154304335 776.1303
141 -154.1663114202 0.143E-03 0.4267341622 0.0154320721 778.8894
142 -154.1663040657 0.142E-03 0.4266647710 0.0154315648 781.4574
143 -154.1662963715 0.142E-03 0.4266064703 0.0154307088 786.2675
144 -154.1662854708 0.141E-03 0.4265054844 0.0154300645 795.7564
146 -154.1662484198 0.132E-03 0.4261333142 0.0154275692 807.5143
========== ================= =========== =============== =============== =================
n_d = 9003108
Using pt2-matching weight in selection
# PT2 weight 1.886022 0.5302166
# Total weight 4.129235 0.5302166
.. >>>>> [ RES MEM : 11.028793 GB ] [ VIRT MEM : 15.469311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19825.250984 s ] [ CPU TIME: 1389314.868044 s ] <<<<< ..
* Number of generators 6205177
.. >>>>> [ RES MEM : 11.028793 GB ] [ VIRT MEM : 15.469311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19825.264155 s ] [ CPU TIME: 1389314.881128 s ] <<<<< ..
* Number of selectors 6205177
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.526772 0.6549768
# Total weight 3.342697 0.6549768
* Correlation ratio 0.8721780950037100
Summary at N_det = 6366159
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14618997 -154.08844834
# Excit. (au) 0.00000000 0.05774164
# Excit. (eV) 0.00000000 1.57123059
# PT2 -0.08068237 0.00015941 -0.07780008 0.00013185
# rPT2 -0.07941764 0.00015691 -0.07661805 0.00012984
#
# E+PT2 -154.22687235 0.00015941 -154.16624842 0.00013185
# E+rPT2 -154.22560762 0.00015691 -154.16506639 0.00012984
# Excit. (au) 0.00000000 0.00022543 0.06062393 0.00020687
# Excit. (eV) 0.00000000 0.00613439 1.64966172 0.00562912
# ============ ============================= =============================
N_det = 6366159
N_states = 2
N_sop = 293343
* State 1
< S^2 > = 7.347936912163173E-012
E = -154.146189974417
Variance = 0.443378938192899
PT norm = 0.126194543246214
PT2 = -8.068237215720095E-002
rPT2 = -7.941764123742548E-002
E+PT2 = -154.226872346574 +/- 1.594062508499334E-004
E+rPT2 = -154.225607615654 +/- 1.569074892386289E-004
* State 2
< S^2 > = 2.380265138690513E-013
E = -154.088448337390
Variance = 0.426133314227717
PT norm = 0.124207766210278
PT2 = -7.780008238948335E-002
rPT2 = -7.661805208989736E-002
E+PT2 = -154.166248419779 +/- 1.318459866350810E-004
E+rPT2 = -154.165066389480 +/- 1.298428274314535E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.774163702696455E-002 1.57123058785917
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.062392679468215E-002 1.64966171796372
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.054122617450730E-002 1.64741131858566
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.603262370865
Vee = 149.064909102959
Vecp = 0.000000000000000E+000
T = 153.942343686445
State 2
---------
Vnn = 99.4498196070447
Ven = -556.338291262909
Vee = 148.942331137458
Vecp = 0.000000000000000E+000
T = 153.857692181017
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0847 -154.25671142
-0.0939 -154.25998274
-0.1165 -154.25725651
-0.1666 -154.24835911
-0.2274 -154.24394270
-0.2860 -154.24173229
-0.3408 -154.24031622
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0787 -154.22126009 0.03545133 0.96468012
-0.0848 -154.19502921 0.06495353 1.76747631
-0.1011 -154.18555066 0.07170585 1.95121637
-0.1411 -154.18153535 0.06682376 1.81836793
-0.2061 -154.17993318 0.06400952 1.74178844
-0.2818 -154.17867932 0.06305296 1.71575918
-0.3537 -154.17764574 0.06267048 1.70535140
=========== =================== =================== ===================
* Number of unique beta determinants 1467965
* Number of unique alpha determinants 1467965
.. >>>>> [ RES MEM : 13.562668 GB ] [ VIRT MEM : 19.761589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21832.899740 s ] [ CPU TIME: 1528894.498044 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 15369326
* Number of threads for diagonalization 72
* Memory(Gb) 24.71957259625196
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1461899747 0.000000 0.147E-02 -154.0884483378 0.000000 0.859E-03
2 -154.1521235476 0.000000 0.160E-03 -154.0916269186 0.000000 0.114E-03
3 -154.1522508602 0.000000 0.197E-04 -154.0917390262 0.000000 0.304E-04
4 -154.1522898925 0.000000 0.351E-05 -154.0917930643 0.000000 0.915E-05
5 -154.1522999624 0.000000 0.461E-06 -154.0918087826 0.000000 0.102E-05
6 -154.1523014258 0.000000 0.106E-06 -154.0918102843 0.000000 0.104E-06
7 -154.1523016401 0.000000 0.121E-07 -154.0918104962 0.000000 0.858E-08
8 -154.1523016691 0.000000 0.311E-08 -154.0918105150 0.000000 0.137E-08
9 -154.1523016749 0.000000 0.464E-09 -154.0918105173 0.000000 0.141E-09
10 -154.1523016760 0.000000 0.816E-10 -154.0918105177 0.000000 0.300E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 29.707710 GB ] [ VIRT MEM : 38.660084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41567.599011 s ] [ CPU TIME: 2898611.908780 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.821362 GB ] [ VIRT MEM : 21.023838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41569.165668 s ] [ CPU TIME: 2898618.926657 s ] <<<<< ..
* Energy of state 1 -154.1523016759623
* S^2 of state 1 0.5734189090787527E-09
* Energy of state 2 -154.0918105176941
* S^2 of state 2 0.6586064094081535E-12
* Saved determinants 15369326
Using pt2-matching weight in selection
# PT2 weight 1.526772 0.6549768
# Total weight 3.361470 0.6549768
.. >>>>> [ RES MEM : 13.320824 GB ] [ VIRT MEM : 16.910439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41818.146511 s ] [ CPU TIME: 2901022.659075 s ] <<<<< ..
* Number of generators 14894327
.. >>>>> [ RES MEM : 13.320824 GB ] [ VIRT MEM : 16.910439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41818.180291 s ] [ CPU TIME: 2901025.085943 s ] <<<<< ..
* Number of selectors 14894327
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1523016759623
* PT2 Energy denominator -154.0918105176941
.. >>>>> [ RES MEM : 15.306637 GB ] [ VIRT MEM : 18.918087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41831.852758 s ] [ CPU TIME: 2901715.594724 s ] <<<<< ..
* Number of generators 13826910
.. >>>>> [ RES MEM : 15.306637 GB ] [ VIRT MEM : 18.918087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41831.882570 s ] [ CPU TIME: 2901715.624410 s ] <<<<< ..
* Number of selectors 13826910
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 15265790
* Number of fragmented tasks 50535
* Number of threads for PT2 72
* Memory (Gb) 28.04452052600682
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2295032807 0.549E-03 0.4325665033 0.0149056624 1465.1451
4 -154.2291579542 0.563E-03 0.4299603106 0.0148590170 1803.9929
5 -154.2296722596 0.695E-03 0.4330945636 0.0149413106 1968.3377
6 -154.2295686091 0.534E-03 0.4295499043 0.0150206391 2221.5302
7 -154.2298742406 0.550E-03 0.4306219664 0.0150905967 2442.9399
8 -154.2300414364 0.504E-03 0.4333048941 0.0150690916 2630.3842
9 -154.2295834374 0.641E-03 0.4298919020 0.0150077045 2838.2506
10 -154.2294115085 0.598E-03 0.4291259137 0.0149702124 2937.9501
11 -154.2292051330 0.579E-03 0.4283632214 0.0149194589 3105.4861
12 -154.2288769209 0.611E-03 0.4265814752 0.0148556560 3250.0584
13 -154.2287395581 0.579E-03 0.4256495044 0.0148380965 3462.5221
14 -154.2287731900 0.536E-03 0.4256556289 0.0148477903 3614.1850
15 -154.2286323851 0.518E-03 0.4251390103 0.0148182587 3885.1660
17 -154.2287640463 0.500E-03 0.4256733677 0.0148498118 3924.2791
18 -154.2287504967 0.471E-03 0.4254868913 0.0148537566 4257.2960
19 -154.2289149851 0.476E-03 0.4267331160 0.0148752059 4259.7081
20 -154.2286494070 0.525E-03 0.4256818581 0.0148136205 4501.1021
22 -154.2287669328 0.487E-03 0.4263790023 0.0148349267 4672.2047
23 -154.2287191728 0.469E-03 0.4264844648 0.0148165365 4766.9083
24 -154.2287546518 0.450E-03 0.4265060483 0.0148284000 4885.4111
25 -154.2287613553 0.432E-03 0.4262087362 0.0148385872 4970.8981
26 -154.2288032327 0.417E-03 0.4264849930 0.0148451147 5039.4066
27 -154.2287781186 0.402E-03 0.4266455184 0.0148291780 5226.0714
28 -154.2287063324 0.394E-03 0.4262812479 0.0148127302 5411.6850
29 -154.2286788574 0.381E-03 0.4260506905 0.0148136767 5644.7481
30 -154.2286148713 0.388E-03 0.4255835717 0.0148045914 5810.9599
31 -154.2286475194 0.376E-03 0.4261187985 0.0148036020 5976.4214
32 -154.2286454081 0.364E-03 0.4260037586 0.0148059367 6149.0641
34 -154.2285145555 0.380E-03 0.4255973499 0.0147714006 6401.7713
35 -154.2284601812 0.373E-03 0.4252093198 0.0147640882 6523.7463
36 -154.2284444241 0.362E-03 0.4251131779 0.0147614236 6542.9196
37 -154.2284103086 0.354E-03 0.4247669975 0.0147573012 6619.3961
38 -154.2283003755 0.347E-03 0.4242717422 0.0147282422 6638.8031
39 -154.2283719262 0.345E-03 0.4248015103 0.0147389092 6802.4580
40 -154.2283577210 0.337E-03 0.4246405695 0.0147369711 6984.5354
41 -154.2284032253 0.332E-03 0.4248958305 0.0147453693 7143.6311
42 -154.2284235420 0.324E-03 0.4248201742 0.0147541081 7268.2181
43 -154.2284503024 0.318E-03 0.4251518354 0.0147571882 7365.5430
44 -154.2283805457 0.318E-03 0.4246694637 0.0147454775 7391.1471
45 -154.2283329256 0.314E-03 0.4243260000 0.0147384997 7584.9824
46 -154.2283018951 0.309E-03 0.4241375088 0.0147333309 7623.7236
47 -154.2282674738 0.304E-03 0.4238117421 0.0147320598 7783.7395
48 -154.2282345256 0.300E-03 0.4235646717 0.0147256001 7891.0341
49 -154.2282712335 0.296E-03 0.4238879999 0.0147293688 7896.2781
50 -154.2282937678 0.291E-03 0.4240769385 0.0147307425 8058.1349
51 -154.2283055181 0.285E-03 0.4240675146 0.0147346500 8192.7380
52 -154.2283962744 0.294E-03 0.4247520689 0.0147450663 8249.6768
53 -154.2283730789 0.287E-03 0.4246561036 0.0147395014 8341.8706
54 -154.2284295643 0.287E-03 0.4249300520 0.0147508507 8497.7361
55 -154.2284364735 0.282E-03 0.4248561998 0.0147558875 8547.8661
58 -154.2284151059 0.269E-03 0.4246313358 0.0147542974 8683.8379
60 -154.2283849857 0.264E-03 0.4243346107 0.0147519321 8781.9090
61 -154.2284034660 0.260E-03 0.4245102978 0.0147534273 8817.5530
62 -154.2284020188 0.256E-03 0.4246145390 0.0147489721 8884.5332
63 -154.2284398399 0.248E-03 0.4247949255 0.0147571578 9032.7725
65 -154.2284651781 0.241E-03 0.4249651377 0.0147629189 9059.7036
67 -154.2285373533 0.248E-03 0.4254194246 0.0147738820 9177.1910
68 -154.2285928662 0.251E-03 0.4257518169 0.0147834275 9289.1800
69 -154.2285711822 0.248E-03 0.4256944037 0.0147778405 9313.9131
70 -154.2285265924 0.249E-03 0.4253986277 0.0147703243 9346.8591
71 -154.2285150867 0.245E-03 0.4253585450 0.0147682300 9478.5921
73 -154.2284713827 0.241E-03 0.4250409577 0.0147614786 9580.6441
74 -154.2284499112 0.221E-03 0.4252125761 0.0147485890 9711.3480
75 -154.2284404498 0.218E-03 0.4251998090 0.0147449835 9713.4849
76 -154.2284722873 0.217E-03 0.4254049139 0.0147505446 9788.6661
77 -154.2284266319 0.219E-03 0.4251133953 0.0147426222 9913.9121
78 -154.2284085782 0.217E-03 0.4250367973 0.0147378955 9974.5483
79 -154.2284324672 0.216E-03 0.4252962164 0.0147395489 9982.3140
80 -154.2284755968 0.217E-03 0.4254901979 0.0147482683 10154.8955
81 -154.2284363132 0.218E-03 0.4252698014 0.0147402484 10168.4962
82 -154.2284491867 0.216E-03 0.4252647819 0.0147442607 10242.2661
83 -154.2284621670 0.214E-03 0.4253839345 0.0147449238 10245.4041
84 -154.2284663589 0.211E-03 0.4254268078 0.0147450258 10375.2652
85 -154.2284652468 0.209E-03 0.4255501392 0.0147423090 10390.8050
86 -154.2284752216 0.209E-03 0.4255588050 0.0147463305 10556.3338
87 -154.2284634572 0.207E-03 0.4254544120 0.0147458163 10670.0410
88 -154.2284563489 0.205E-03 0.4254629139 0.0147426954 10744.6541
89 -154.2284781665 0.204E-03 0.4255734490 0.0147469335 10754.0501
91 -154.2284890449 0.202E-03 0.4256899921 0.0147471701 10928.1601
92 -154.2284560305 0.202E-03 0.4255062378 0.0147406891 10960.7851
93 -154.2284239323 0.203E-03 0.4253370136 0.0147341117 11052.9335
94 -154.2284336413 0.201E-03 0.4254242602 0.0147350701 11082.5443
95 -154.2284230824 0.199E-03 0.4252664640 0.0147360910 11163.1950
96 -154.2284003727 0.198E-03 0.4251292085 0.0147324686 11175.2760
97 -154.2283993895 0.196E-03 0.4250889811 0.0147330761 11329.0040
98 -154.2283572776 0.199E-03 0.4248012760 0.0147264288 11390.7631
101 -154.2283595456 0.189E-03 0.4248265231 0.0147270328 11459.3971
103 -154.2283717371 0.185E-03 0.4248594172 0.0147298923 11598.1970
104 -154.2283500082 0.185E-03 0.4248096713 0.0147237112 11711.5280
105 -154.2283583859 0.183E-03 0.4247932355 0.0147270816 11841.1031
109 -154.2283897260 0.178E-03 0.4249878772 0.0147328673 11874.3691
110 -154.2283533819 0.180E-03 0.4246902113 0.0147287453 11936.4885
111 -154.2283591694 0.179E-03 0.4247233190 0.0147299399 12074.3297
112 -154.2283346002 0.179E-03 0.4245307915 0.0147267226 12101.5832
113 -154.2283458609 0.177E-03 0.4245933894 0.0147287907 12151.5090
114 -154.2283323961 0.176E-03 0.4244573815 0.0147279965 12305.7004
115 -154.2283154966 0.176E-03 0.4243795548 0.0147246088 12340.7963
118 -154.2283524341 0.164E-03 0.4245031343 0.0147347217 12365.3382
119 -154.2283744061 0.164E-03 0.4246333757 0.0147379209 12382.8321
120 -154.2283643126 0.163E-03 0.4245823195 0.0147363765 12547.2711
122 -154.2283848329 0.161E-03 0.4248029235 0.0147375500 12584.8978
123 -154.2283749310 0.160E-03 0.4247373470 0.0147357594 12730.4251
124 -154.2283860552 0.159E-03 0.4247943923 0.0147380517 12892.2421
125 -154.2284064597 0.159E-03 0.4249657129 0.0147401632 12971.4218
126 -154.2284135310 0.158E-03 0.4250112885 0.0147417833 13042.9567
127 -154.2283812211 0.160E-03 0.4247819333 0.0147370201 13074.8621
128 -154.2283791965 0.159E-03 0.4247470762 0.0147376185 13198.8951
129 -154.2283805429 0.158E-03 0.4247851109 0.0147368837 13210.1721
131 -154.2283926733 0.156E-03 0.4249077282 0.0147374008 13277.3921
132 -154.2283850181 0.155E-03 0.4248796383 0.0147351538 13327.0414
133 -154.2283715919 0.154E-03 0.4248119847 0.0147328420 13386.9791
134 -154.2283673292 0.153E-03 0.4247916114 0.0147319010 13412.8741
135 -154.2283095962 0.143E-03 0.4244520097 0.0147213574 13469.7682
136 -154.2283200533 0.142E-03 0.4245440314 0.0147224991 13519.0622
137 -154.2283310523 0.141E-03 0.4246707933 0.0147231502 13607.2712
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.566341 GB ] [ VIRT MEM : 21.188763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55490.313122 s ] [ CPU TIME: 3873700.069868 s ] <<<<< ..
* Number of generators 1135607
.. >>>>> [ RES MEM : 17.566341 GB ] [ VIRT MEM : 21.188763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55490.315769 s ] [ CPU TIME: 3873700.072461 s ] <<<<< ..
* Number of selectors 1135607
* Number of comb teeth 100
* pt2_n_tasks_max 114
* Number of tasks 1448680
* Number of fragmented tasks 22433
* Number of threads for PT2 72
* Memory (Gb) 27.40676091942936
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1675482811 0.906E-03 0.4173903397 0.0148033034 239.5722
4 -154.1680446894 0.815E-03 0.4247567479 0.0147954357 283.5793
5 -154.1669783886 0.118E-02 0.4182000395 0.0146022322 336.3192
6 -154.1670233540 0.955E-03 0.4172490155 0.0146549037 344.7032
7 -154.1666567220 0.887E-03 0.4140840690 0.0146246388 388.9762
8 -154.1668118729 0.798E-03 0.4147585594 0.0146703271 403.3484
9 -154.1669915504 0.725E-03 0.4160454148 0.0147154526 464.1917
12 -154.1672482427 0.781E-03 0.4175328025 0.0147677827 541.7071
14 -154.1675780395 0.729E-03 0.4194926376 0.0148149750 575.4603
15 -154.1677607618 0.661E-03 0.4205625013 0.0148516554 591.7952
17 -154.1678279726 0.599E-03 0.4211154039 0.0148602056 620.0415
18 -154.1676732962 0.586E-03 0.4206904960 0.0148145335 638.9522
19 -154.1674232215 0.566E-03 0.4194798464 0.0147569499 655.9062
20 -154.1673495192 0.542E-03 0.4187187712 0.0147564051 684.8732
21 -154.1672901563 0.519E-03 0.4189044394 0.0147269154 700.1420
22 -154.1671340766 0.497E-03 0.4184113513 0.0146830432 767.7612
23 -154.1671548480 0.475E-03 0.4189492057 0.0146756938 777.2161
26 -154.1669738797 0.433E-03 0.4177645488 0.0146455038 789.6002
27 -154.1670883986 0.432E-03 0.4182405498 0.0146732183 816.1442
28 -154.1671116399 0.400E-03 0.4178097577 0.0146949241 873.4272
30 -154.1671574856 0.380E-03 0.4178197083 0.0147095958 928.2261
31 -154.1671420705 0.368E-03 0.4176119124 0.0147098855 939.3736
32 -154.1671053294 0.358E-03 0.4175405141 0.0147005437 958.7602
33 -154.1669670400 0.367E-03 0.4164261704 0.0146892147 987.8833
34 -154.1669517103 0.357E-03 0.4165300625 0.0146785028 1003.9333
35 -154.1669526696 0.346E-03 0.4163754565 0.0146808934 1021.0471
36 -154.1668844867 0.343E-03 0.4159153928 0.0146701710 1027.8202
37 -154.1669528408 0.341E-03 0.4161666067 0.0146861818 1031.8472
38 -154.1670107689 0.331E-03 0.4166390931 0.0146921364 1044.0898
40 -154.1671147207 0.323E-03 0.4172396365 0.0147117482 1054.7294
41 -154.1671233106 0.315E-03 0.4170341207 0.0147199434 1108.2463
42 -154.1670993022 0.308E-03 0.4169416186 0.0147133306 1142.1803
43 -154.1670700005 0.302E-03 0.4168998317 0.0147038560 1164.1473
45 -154.1671771148 0.289E-03 0.4174148536 0.0147271642 1184.3502
47 -154.1671831044 0.276E-03 0.4175881693 0.0147254690 1207.8993
49 -154.1671789531 0.252E-03 0.4173772092 0.0147301058 1227.6001
50 -154.1671935108 0.248E-03 0.4173745091 0.0147347329 1244.4990
51 -154.1671264640 0.248E-03 0.4170177011 0.0147214259 1268.9072
53 -154.1671581552 0.240E-03 0.4171200660 0.0147311394 1288.2249
54 -154.1671967747 0.239E-03 0.4174186310 0.0147369627 1318.8955
56 -154.1672014391 0.231E-03 0.4172436033 0.0147424426 1330.8964
60 -154.1671679373 0.220E-03 0.4166578470 0.0147445702 1358.7932
61 -154.1671604526 0.217E-03 0.4167436995 0.0147399278 1364.2026
62 -154.1671990019 0.216E-03 0.4168487012 0.0147509152 1397.0322
64 -154.1672084639 0.213E-03 0.4169838685 0.0147489955 1405.0332
65 -154.1672009217 0.209E-03 0.4168525076 0.0147505107 1415.7733
67 -154.1672380769 0.205E-03 0.4172650672 0.0147518452 1424.5332
69 -154.1672872901 0.197E-03 0.4178398883 0.0147529919 1451.1263
71 -154.1672621278 0.193E-03 0.4176075684 0.0147507844 1467.8262
72 -154.1672364671 0.192E-03 0.4174165687 0.0147474637 1476.8349
74 -154.1672328983 0.187E-03 0.4172427360 0.0147515579 1484.1493
75 -154.1672492602 0.185E-03 0.4172961111 0.0147565884 1494.1686
76 -154.1672158186 0.186E-03 0.4171283385 0.0147491770 1520.2443
77 -154.1671763095 0.188E-03 0.4169716997 0.0147403717 1522.1683
78 -154.1671583124 0.186E-03 0.4167596756 0.0147404153 1537.0007
79 -154.1671244367 0.187E-03 0.4166213917 0.0147323478 1544.4089
80 -154.1671235129 0.185E-03 0.4165526267 0.0147344471 1571.3732
82 -154.1670988900 0.181E-03 0.4164222563 0.0147291566 1590.6892
84 -154.1671153871 0.172E-03 0.4164042452 0.0147349049 1621.9152
85 -154.1670952535 0.172E-03 0.4163126965 0.0147305468 1636.5426
89 -154.1671109926 0.172E-03 0.4164138234 0.0147335151 1648.4182
90 -154.1671506677 0.168E-03 0.4168407583 0.0147346314 1666.3162
91 -154.1671511845 0.166E-03 0.4167886694 0.0147359180 1709.5042
97 -154.1670640496 0.170E-03 0.4162347968 0.0147210327 1746.7381
100 -154.1670817848 0.168E-03 0.4161896994 0.0147295183 1750.1473
101 -154.1670866378 0.167E-03 0.4163366877 0.0147275715 1753.8312
103 -154.1670740013 0.166E-03 0.4161346218 0.0147303134 1755.5683
104 -154.1670931484 0.165E-03 0.4162583416 0.0147334986 1796.4015
105 -154.1670998653 0.164E-03 0.4162922448 0.0147347170 1819.4002
107 -154.1670685903 0.165E-03 0.4161855748 0.0147275399 1822.8772
109 -154.1670444216 0.163E-03 0.4160556332 0.0147224988 1834.9725
111 -154.1671086949 0.172E-03 0.4164161040 0.0147345613 1840.7273
113 -154.1670918965 0.169E-03 0.4163165911 0.0147317712 1845.3241
114 -154.1671092373 0.169E-03 0.4163658077 0.0147360492 1851.2562
115 -154.1670956362 0.168E-03 0.4163266916 0.0147324757 1858.2402
117 -154.1670383254 0.162E-03 0.4158887585 0.0147257708 1878.7871
118 -154.1670323467 0.161E-03 0.4158093725 0.0147257184 1902.6442
120 -154.1670466500 0.159E-03 0.4158700205 0.0147300181 1937.2612
123 -154.1670572804 0.157E-03 0.4159692895 0.0147308923 1941.6062
124 -154.1670441226 0.157E-03 0.4159233501 0.0147276888 1977.9804
126 -154.1670558172 0.155E-03 0.4159452379 0.0147306233 1990.6312
127 -154.1670420114 0.155E-03 0.4159010566 0.0147280145 1997.4823
128 -154.1670126850 0.152E-03 0.4156829652 0.0147245426 2021.3010
134 -154.1670074087 0.148E-03 0.4156776866 0.0147239725 2049.4733
135 -154.1670017051 0.147E-03 0.4156371883 0.0147231490 2055.4884
136 -154.1670082931 0.146E-03 0.4156576957 0.0147247853 2058.6594
137 -154.1670084065 0.145E-03 0.4156588815 0.0147246382 2073.0887
139 -154.1669938499 0.143E-03 0.4155125678 0.0147232770 2086.8273
143 -154.1670390371 0.136E-03 0.4156431542 0.0147353303 2093.3056
144 -154.1670344523 0.135E-03 0.4156139315 0.0147345448 2120.0720
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.526772 0.6549768
# Total weight 3.361470 0.6549768
.. >>>>> [ RES MEM : 15.821289 GB ] [ VIRT MEM : 19.778965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57619.123537 s ] [ CPU TIME: 4025724.597630 s ] <<<<< ..
* Number of generators 14894327
.. >>>>> [ RES MEM : 15.821289 GB ] [ VIRT MEM : 19.778965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57619.154650 s ] [ CPU TIME: 4025724.628611 s ] <<<<< ..
* Number of selectors 14894327
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.270287 0.7872238
# Total weight 2.796772 0.7872238
Summary at N_det = 15369326
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15230168 -154.09181052
# Excit. (au) 0.00000000 0.06049116
# Excit. (eV) 0.00000000 1.64604890
# PT2 -0.07602938 0.00014146 -0.07524338 0.00013560
# rPT2 -0.07492623 0.00013940 -0.07415060 0.00013363
#
# E+PT2 -154.22833105 0.00014146 -154.16705390 0.00013560
# E+rPT2 -154.22722790 0.00013940 -154.16596112 0.00013363
# Excit. (au) 0.00000000 0.00020005 0.06127715 0.00019595
# Excit. (eV) 0.00000000 0.00544366 1.66743690 0.00533213
# ============ ============================= =============================
N_det = 15369326
N_states = 2
N_sop = 549228
* State 1
< S^2 > = 5.734189090787527E-010
E = -154.152301675962
Variance = 0.424670793303068
PT norm = 0.121338988762743
PT2 = -7.602937632953702E-002
rPT2 = -7.492622624703493E-002
E+PT2 = -154.228331052292 +/- 1.414571292596321E-004
E+rPT2 = -154.227227902209 +/- 1.394046536068409E-004
* State 2
< S^2 > = 6.586064094081535E-013
E = -154.091810517694
Variance = 0.415760882594864
PT norm = 0.121397250767481
PT2 = -7.524338208731932E-002
rPT2 = -7.415060296285646E-002
E+PT2 = -154.167053899781 +/- 1.355990530259528E-004
E+rPT2 = -154.165961120657 +/- 1.336297128616346E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.049115826817797E-002 1.64604890092753
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.127715251039567E-002 1.66743690201030
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.126678155237641E-002 1.66715469375809
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.651843516300
Vee = 149.086207810623
Vecp = 0.000000000000000E+000
T = 153.963514422670
State 2
---------
Vnn = 99.4498196070447
Ven = -556.342769876210
Vee = 148.936371169286
Vecp = 0.000000000000000E+000
T = 153.864768582185
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0794 -154.25425768
-0.0847 -154.25556071
-0.0939 -154.25849714
-0.1165 -154.25713697
-0.1666 -154.24930851
-0.2274 -154.24504301
-0.2860 -154.24285271
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0766 -154.19284915 0.06140853 1.67101178
-0.0787 -154.20504596 0.05051474 1.37457672
-0.0848 -154.19629755 0.06219959 1.69253770
-0.1011 -154.18706483 0.07007214 1.90676072
-0.1411 -154.18244085 0.06686766 1.81956231
-0.2061 -154.18058870 0.06445431 1.75389186
-0.2818 -154.17927741 0.06357531 1.72997287
=========== =================== =================== ===================
Wall time: 16:01:18
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