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CBD/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.fci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 23/01/2021 11:29:15
===============
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_D2h
Task server running : tcp://172.28.1.60:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015665 s ] [ CPU TIME: 2.936610 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017650 s ] [ CPU TIME: 3.046039 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023333 s ] [ CPU TIME: 3.360442 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027855 s ] [ CPU TIME: 3.613787 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039021 s ] [ CPU TIME: 4.207271 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042393 s ] [ CPU TIME: 4.407172 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047009 s ] [ CPU TIME: 4.674966 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051035 s ] [ CPU TIME: 4.923452 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066323 s ] [ CPU TIME: 5.913587 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067786 s ] [ CPU TIME: 6.010378 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021328 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.298386 s ] [ CPU TIME: 20.190400 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021469 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.300823 s ] [ CPU TIME: 20.353762 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021492 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.303546 s ] [ CPU TIME: 20.535695 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.305507 s ] [ CPU TIME: 20.667213 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 92.2457740000000 s
wall time : 1.58897113800049 s ( x 58.0537756752959 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072903 GB ] [ VIRT MEM : 5.167801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.684332 s ] [ CPU TIME: 99.760831 s ] <<<<< ..
Buffers : 17.57608 MB / core
73.80952 % in 2.55050587654114 s 20.1872367858887 MB
Molecular integrals provided:
Size of MO map 52.0500869750977 MB
Number of MO integrals: 2806263
cpu time : 233.995672000000 s
wall time : 3.40866184234619 s ( x 68.6473703824314 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.496967 GB ] [ VIRT MEM : 5.674435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.067799 s ] [ CPU TIME: 332.425630 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.496967 GB ] [ VIRT MEM : 5.674435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.069639 s ] [ CPU TIME: 332.556046 s ] <<<<< ..
* Number of determinants 1321
* Dimension of the psi arrays 100000
Read psi_coef 1321 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.498516 GB ] [ VIRT MEM : 5.675934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.112799 s ] [ CPU TIME: 335.478263 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.498516 GB ] [ VIRT MEM : 5.675934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.113377 s ] [ CPU TIME: 335.519733 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.501541 GB ] [ VIRT MEM : 5.678921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.132092 s ] [ CPU TIME: 336.530514 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.501625 GB ] [ VIRT MEM : 5.678921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.153212 s ] [ CPU TIME: 337.968517 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.501625 GB ] [ VIRT MEM : 5.678921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.153813 s ] [ CPU TIME: 338.011455 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.502125 GB ] [ VIRT MEM : 5.681908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.155302 s ] [ CPU TIME: 338.108059 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.526089 GB ] [ VIRT MEM : 5.711262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.159550 s ] [ CPU TIME: 338.392361 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.526089 GB ] [ VIRT MEM : 5.711262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.160184 s ] [ CPU TIME: 338.436233 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.526089 GB ] [ VIRT MEM : 5.711262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.161550 s ] [ CPU TIME: 338.531793 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.526089 GB ] [ VIRT MEM : 5.711262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.162193 s ] [ CPU TIME: 338.575699 s ] <<<<< ..
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.526333 GB ] [ VIRT MEM : 5.721745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.189001 s ] [ CPU TIME: 340.407891 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.526333 GB ] [ VIRT MEM : 5.721745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.190286 s ] [ CPU TIME: 340.497036 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.529274 GB ] [ VIRT MEM : 5.787964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.215625 s ] [ CPU TIME: 341.298741 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.529274 GB ] [ VIRT MEM : 5.787964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.216267 s ] [ CPU TIME: 341.343666 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.529724 GB ] [ VIRT MEM : 5.787964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.219216 s ] [ CPU TIME: 341.548321 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.529724 GB ] [ VIRT MEM : 5.787964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.220954 s ] [ CPU TIME: 341.669339 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.656034 s ] [ CPU TIME: 372.800070 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.656646 s ] [ CPU TIME: 372.844353 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.657628 s ] [ CPU TIME: 372.914322 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.658853 s ] [ CPU TIME: 373.001422 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.923950 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.659124 s ] [ CPU TIME: 373.021419 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.924133 GB ] [ VIRT MEM : 7.670616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.659763 s ] [ CPU TIME: 373.066510 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.930431 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.668956 s ] [ CPU TIME: 373.723941 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.930431 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.669583 s ] [ CPU TIME: 373.769048 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.670532 s ] [ CPU TIME: 373.828444 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.671747 s ] [ CPU TIME: 373.914859 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.673197 s ] [ CPU TIME: 374.017332 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.673864 s ] [ CPU TIME: 374.065875 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.674849 s ] [ CPU TIME: 374.135855 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.675458 s ] [ CPU TIME: 374.179067 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.930656 GB ] [ VIRT MEM : 7.675110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.675738 s ] [ CPU TIME: 374.199858 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.3829188644886017E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6462257840 0.000000 0.112E-21 -153.5471666467 0.000000 0.596E-11
2 -153.6462257840 0.000000 0.112E-21 -153.5471666467 0.000000 0.452E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.934048 GB ] [ VIRT MEM : 7.679420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.718099 s ] [ CPU TIME: 377.198212 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.934048 GB ] [ VIRT MEM : 7.679420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.719268 s ] [ CPU TIME: 377.280186 s ] <<<<< ..
* Energy of state 1 -153.6462257839759
* S^2 of state 1 0.3267780366093401E-26
* Energy of state 2 -153.5471666467051
* S^2 of state 2 0.3582654749635338E-11
* Saved determinants 1321
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.792398 s ] [ CPU TIME: 381.534662 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.235276
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.793263 s ] [ CPU TIME: 381.595636 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.794975 s ] [ CPU TIME: 381.716939 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.795507 s ] [ CPU TIME: 381.754401 s ] <<<<< ..
* Number of generators 217
.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 7.679661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.795781 s ] [ CPU TIME: 381.774174 s ] <<<<< ..
* Number of selectors 217
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6462257839759
* PT2 Energy denominator -153.5471666467051
.. >>>>> [ RES MEM : 0.939419 GB ] [ VIRT MEM : 7.687145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.804983 s ] [ CPU TIME: 382.423273 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 0.939419 GB ] [ VIRT MEM : 7.687145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.805324 s ] [ CPU TIME: 382.447704 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) 0.2135611798614263E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 76
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 0.942158 GB ] [ VIRT MEM : 7.693062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.833506 s ] [ CPU TIME: 383.788146 s ] <<<<< ..
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 0.942398 GB ] [ VIRT MEM : 7.693062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.011855 s ] [ CPU TIME: 396.051748 s ] <<<<< ..
* Number of generators 216
.. >>>>> [ RES MEM : 0.942398 GB ] [ VIRT MEM : 7.693062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.012136 s ] [ CPU TIME: 396.072539 s ] <<<<< ..
* Number of selectors 216
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 216
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2136674642562866E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
215 -154.1364155453 0.00 1.5447462800 0.2821639579 0.6069
========== ================= =========== =============== =============== =================
n_d = 1868
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.235276
.. >>>>> [ RES MEM : 0.965214 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.640329 s ] [ CPU TIME: 437.940026 s ] <<<<< ..
* Number of generators 217
.. >>>>> [ RES MEM : 0.965214 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.640681 s ] [ CPU TIME: 437.965637 s ] <<<<< ..
* Number of selectors 217
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.045557 0.9564279
# Total weight 1.045557 2.137880
* Correlation ratio 0.2110795282784798E-10
Summary at N_det = 1321
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.64622578 -153.54716665
# Excit. (au) 0.00000000 0.09905914
# Excit. (eV) 0.00000000 2.69553748
# PT2 -0.62880538 ************** -0.58924890 0.00000000
# rPT2 -0.46992604 ************** -0.45957375 0.00000000
#
# E+PT2 -154.27503116 ************** -154.13641555 0.00000000
# E+rPT2 -154.11615182 ************** -154.00674040 0.00000000
# Excit. (au) 0.00000000 ************** 0.13861562 **************
# Excit. (eV) 0.00000000 ************** 3.77192451 **************
# ============ ============================= =============================
N_det = 1321
N_states = 2
N_sop = 661
* State 1
< S^2 > = 3.267780366093401E-027
E = -153.646225783976
Variance = 1.57968143167477
PT norm = 0.581458819900628
PT2 = -0.628805377431773
rPT2 = -0.469926035551640
E+PT2 = -154.275031161408 +/- 3.402823466385289E+038
E+rPT2 = -154.116151819528 +/- 2.543037001005975E+038
* State 2
< S^2 > = 3.582654749635338E-012
E = -153.547166646705
Variance = 1.54474627996942
PT norm = 0.531191074732727
PT2 = -0.589248898572675
rPT2 = -0.459573750262754
E+PT2 = -154.136415545278 +/- 0.000000000000000E+000
E+rPT2 = -154.006740396968 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 9.905913727084226E-002 2.69553747522267
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.138615616129940 3.77192451119110
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.109411422559731 2.97723761636259
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.965214 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.643848 s ] [ CPU TIME: 438.185804 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385717800406
Ven = -555.267001261235
Vee = 149.258386778108
Vecp = 0.000000000000000E+000
T = 153.523816919110
State 2
---------
Vnn = 98.8385717800406
Ven = -554.321084107750
Vee = 148.558995157607
Vecp = 0.000000000000000E+000
T = 153.376350523398
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.972729 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.671913 s ] [ CPU TIME: 440.111247 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.972729 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.674893 s ] [ CPU TIME: 440.306239 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.972729 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.677770 s ] [ CPU TIME: 440.499085 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 0.972729 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.694045 s ] [ CPU TIME: 441.603071 s ] <<<<< ..
* Number of unique alpha determinants 1024
* Number of unique beta determinants 1024
.. >>>>> [ RES MEM : 0.973434 GB ] [ VIRT MEM : 7.725819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.724353 s ] [ CPU TIME: 443.739370 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3207
* Number of threads for diagonalization 72
* Memory(Gb) 0.7402766495943069E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6462537930 0.000023 0.131E+00 -153.5472467223 0.000068 0.839E-01
2 -153.7607369970 0.000178 0.490E-02 -153.6413767311 0.000052 0.137E-01
3 -153.7657772295 0.000051 0.261E-03 -153.6452158987 0.000008 0.364E-03
4 -153.7660678261 0.000013 0.181E-04 -153.6454815493 0.000021 0.123E-04
5 -153.7660871261 0.000002 0.259E-05 -153.6454915287 0.000015 0.746E-05
6 -153.7660903718 0.000000 0.185E-06 -153.6454914870 0.000003 0.327E-05
7 -153.7660905629 0.000000 0.588E-08 -153.6454916153 0.000000 0.514E-07
8 -153.7660905688 0.000000 0.219E-09 -153.6454916538 0.000000 0.519E-08
9 -153.7660905690 0.000000 0.155E-10 -153.6454916587 0.000000 0.434E-09
10 -153.7660905690 0.000000 0.462E-12 -153.6454916591 0.000000 0.338E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.981945 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.949014 s ] [ CPU TIME: 459.810118 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.981945 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.949359 s ] [ CPU TIME: 459.834796 s ] <<<<< ..
* Energy of state 1 -153.7660905690448
* S^2 of state 1 0.4440467187705002E-11
* Energy of state 2 -153.6454916590590
* S^2 of state 2 0.1095475861376163E-09
* Saved determinants 3207
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.045557 0.9564279
# Total weight 1.045557 1.943650
.. >>>>> [ RES MEM : 0.982838 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.103319 s ] [ CPU TIME: 468.239754 s ] <<<<< ..
* Number of generators 2292
.. >>>>> [ RES MEM : 0.982838 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.103612 s ] [ CPU TIME: 468.261563 s ] <<<<< ..
* Number of selectors 2292
* Number of comb teeth 45
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7660905690448
* PT2 Energy denominator -153.6454916590590
.. >>>>> [ RES MEM : 0.983337 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.117734 s ] [ CPU TIME: 469.261101 s ] <<<<< ..
* Number of generators 760
.. >>>>> [ RES MEM : 0.983337 GB ] [ VIRT MEM : 7.733261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.118017 s ] [ CPU TIME: 469.281956 s ] <<<<< ..
* Number of selectors 760
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 760
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4202563762664795E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0951291420 0.124 1.0581680256 0.1211313811 2.9544
751 -154.2054805328 0.00 1.3565944657 0.1662244817 3.0730
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.023636 GB ] [ VIRT MEM : 7.767563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.214593 s ] [ CPU TIME: 685.560085 s ] <<<<< ..
* Number of generators 1539
.. >>>>> [ RES MEM : 1.023636 GB ] [ VIRT MEM : 7.767563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.214873 s ] [ CPU TIME: 685.580814 s ] <<<<< ..
* Number of selectors 1539
* Number of comb teeth 47
* pt2_n_tasks_max 1
* Number of tasks 1539
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4206551808863878E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0817555526 0.458E-03 1.3339760609 0.1689197088 1.1548
========== ================= =========== =============== =============== =================
n_d = 4535
Using pt2-matching weight in selection
# PT2 weight 1.045557 0.9564279
# Total weight 1.045557 1.943650
.. >>>>> [ RES MEM : 1.029175 GB ] [ VIRT MEM : 7.783226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.560286 s ] [ CPU TIME: 778.377502 s ] <<<<< ..
* Number of generators 2292
.. >>>>> [ RES MEM : 1.029175 GB ] [ VIRT MEM : 7.783226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.560574 s ] [ CPU TIME: 778.399320 s ] <<<<< ..
* Number of selectors 2292
* Number of comb teeth 45
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.066206 0.9379049
# Total weight 1.066206 1.906007
* Correlation ratio 0.2413575009205057
Summary at N_det = 3207
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.76609057 -153.64549166
# Excit. (au) 0.00000000 0.12059891
# Excit. (eV) 0.00000000 3.28166477
# PT2 -0.43938996 0.00000000 -0.43609504 0.00019967
# rPT2 -0.37676277 0.00000000 -0.37309655 0.00017082
#
# E+PT2 -154.20548053 0.00000000 -154.08158670 0.00019967
# E+rPT2 -154.14285334 0.00000000 -154.01858821 0.00017082
# Excit. (au) 0.00000000 0.00000000 0.12389383 0.00019967
# Excit. (eV) 0.00000000 0.00000000 3.37132416 0.00543316
# ============ ============================= =============================
N_det = 3207
N_states = 2
N_sop = 1031
* State 1
< S^2 > = 4.440467187705002E-012
E = -153.766090569045
Variance = 1.35659446568441
PT norm = 0.407706367027951
PT2 = -0.439389963740846
rPT2 = -0.376762767914672
E+PT2 = -154.205480532786 +/- 0.000000000000000E+000
E+rPT2 = -154.142853336959 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.095475861376163E-010
E = -153.645491659059
Variance = 1.33358491480847
PT norm = 0.410917340553178
PT2 = -0.436095043369156
rPT2 = -0.373096549093074
E+PT2 = -154.081586702428 +/- 1.996650296365193E-004
E+rPT2 = -154.018588208152 +/- 1.708213259119575E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.120598909985802 3.28166477413305
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.123893830357492 3.37132415926863
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.124265128807394 3.38142770866124
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.632896846869
Vee = 149.259799153540
Vecp = 0.000000000000000E+000
T = 153.768435344244
State 2
---------
Vnn = 98.8385717800406
Ven = -554.220895577803
Vee = 148.261785550102
Vecp = 0.000000000000000E+000
T = 153.475046588602
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4699 -154.25083729
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4596 -154.06970431 0.18113298 4.92888126
=========== =================== =================== ===================
* Number of unique alpha determinants 1923
* Number of unique beta determinants 1923
.. >>>>> [ RES MEM : 1.031464 GB ] [ VIRT MEM : 7.783226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.650930 s ] [ CPU TIME: 784.780325 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 7748
* Number of threads for diagonalization 72
* Memory(Gb) 0.1608084142208099E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.7661093321 0.000015 0.346E-01 -153.6456173254 0.000105 0.309E-01
2 -153.8341964948 0.000008 0.337E-02 -153.7031247211 0.000012 0.405E-02
3 -153.8354104217 0.000001 0.189E-03 -153.7041432469 0.000002 0.291E-03
4 -153.8355645618 0.000000 0.971E-05 -153.7043170654 0.000001 0.167E-04
5 -153.8355764246 0.000000 0.644E-06 -153.7043328592 0.000000 0.628E-06
6 -153.8355773242 0.000000 0.805E-07 -153.7043335170 0.000000 0.668E-07
7 -153.8355774216 0.000000 0.359E-08 -153.7043335463 0.000000 0.432E-08
8 -153.8355774261 0.000000 0.131E-09 -153.7043335484 0.000000 0.168E-09
9 -153.8355774263 0.000000 0.943E-11 -153.7043335485 0.000000 0.997E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.041828 GB ] [ VIRT MEM : 7.783226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.910971 s ] [ CPU TIME: 803.196133 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.040665 GB ] [ VIRT MEM : 7.779320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.911480 s ] [ CPU TIME: 803.233012 s ] <<<<< ..
* Energy of state 1 -153.8355774262857
* S^2 of state 1 0.4387190974030528E-10
* Energy of state 2 -153.7043335485160
* S^2 of state 2 0.2357513094451535E-10
* Saved determinants 7748
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.066206 0.9379049
# Total weight 1.066206 1.890080
.. >>>>> [ RES MEM : 1.040668 GB ] [ VIRT MEM : 7.779320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.189304 s ] [ CPU TIME: 816.732963 s ] <<<<< ..
* Number of generators 6780
.. >>>>> [ RES MEM : 1.040668 GB ] [ VIRT MEM : 7.779320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.189597 s ] [ CPU TIME: 816.754438 s ] <<<<< ..
* Number of selectors 6780
* Number of comb teeth 69
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8355774262857
* PT2 Energy denominator -153.7043335485160
.. >>>>> [ RES MEM : 1.039974 GB ] [ VIRT MEM : 7.776730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.204279 s ] [ CPU TIME: 817.791480 s ] <<<<< ..
* Number of generators 2194
.. >>>>> [ RES MEM : 1.039974 GB ] [ VIRT MEM : 7.776730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.204553 s ] [ CPU TIME: 817.811519 s ] <<<<< ..
* Number of selectors 2194
* Number of comb teeth 57
* pt2_n_tasks_max 1
* Number of tasks 2194
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9177479289472103E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1883623877 0.512E-03 1.1842754968 0.1214837939 4.1321
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.167496 GB ] [ VIRT MEM : 7.895382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.541725 s ] [ CPU TIME: 1115.356030 s ] <<<<< ..
* Number of generators 4597
.. >>>>> [ RES MEM : 1.167496 GB ] [ VIRT MEM : 7.895382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.542137 s ] [ CPU TIME: 1115.386423 s ] <<<<< ..
* Number of selectors 4597
* Number of comb teeth 70
* pt2_n_tasks_max 1
* Number of tasks 4597
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9189397167414427E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0667031682 0.764E-03 1.1932668741 0.1283457110 2.3407
23 -154.0668835644 0.942E-04 1.1923824117 0.1284638729 3.4437
========== ================= =========== =============== =============== =================
n_d = 10957
Using pt2-matching weight in selection
# PT2 weight 1.066206 0.9379049
# Total weight 1.066206 1.890080
.. >>>>> [ RES MEM : 1.172588 GB ] [ VIRT MEM : 7.909824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.310831 s ] [ CPU TIME: 1375.360757 s ] <<<<< ..
* Number of generators 6780
.. >>>>> [ RES MEM : 1.172588 GB ] [ VIRT MEM : 7.909824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.311123 s ] [ CPU TIME: 1375.382470 s ] <<<<< ..
* Number of selectors 6780
* Number of comb teeth 69
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.022195 0.9782870
# Total weight 1.022195 1.971459
* Correlation ratio 0.3757942471664020
Summary at N_det = 7748
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.83557743 -153.70433355
# Excit. (au) 0.00000000 0.13124388
# Excit. (eV) 0.00000000 3.57132921
# PT2 -0.35274109 0.00000549 -0.36247720 0.00007397
# rPT2 -0.31451888 0.00000489 -0.32121870 0.00006555
#
# E+PT2 -154.18831852 0.00000549 -154.06681075 0.00007397
# E+rPT2 -154.15009630 0.00000489 -154.02555225 0.00006555
# Excit. (au) 0.00000000 0.00000776 0.12150778 0.00007417
# Excit. (eV) 0.00000000 0.00021123 3.30639626 0.00201840
# ============ ============================= =============================
N_det = 7748
N_states = 2
N_sop = 1683
* State 1
< S^2 > = 4.387190974030528E-011
E = -153.835577426286
Variance = 1.18298322538312
PT norm = 0.348605778457394
PT2 = -0.352741094045824
rPT2 = -0.314518876581238
E+PT2 = -154.188318520332 +/- 5.489081873716366E-006
E+rPT2 = -154.150096302867 +/- 4.894297527351404E-006
* State 2
< S^2 > = 2.357513094451535E-011
E = -153.704333548516
Variance = 1.19210518022883
PT norm = 0.358390350876580
PT2 = -0.362477196741128
rPT2 = -0.321218696916294
E+PT2 = -154.066810745257 +/- 7.397144884643333E-005
E+rPT2 = -154.025552245432 +/- 6.555174400234358E-005
-----
Variational Energy difference (au | eV)
Delta E = 0.131243877769748 3.57132921473596
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.121507775074443 3.30639626255352
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.124544057434690 3.38901774617320
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.734055548087
Vee = 149.213120258489
Vecp = 0.000000000000000E+000
T = 153.846786083272
State 2
---------
Vnn = 98.8385717800406
Ven = -554.367676513359
Vee = 148.227886699285
Vecp = 0.000000000000000E+000
T = 153.596884485518
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3768 -154.18669507
-0.4699 -154.22298322
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3731 -154.06867236 0.11802271 3.21156267
-0.4596 -154.06929830 0.15368493 4.18198147
=========== =================== =================== ===================
* Number of unique alpha determinants 3852
* Number of unique beta determinants 3852
.. >>>>> [ RES MEM : 1.176922 GB ] [ VIRT MEM : 7.909824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.435388 s ] [ CPU TIME: 1384.128921 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 18711
* Number of threads for diagonalization 72
* Memory(Gb) 0.3631857410073280E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8355827505 0.000004 0.311E-01 -153.7043402688 0.000005 0.318E-01
2 -153.9108135412 0.000004 0.316E-02 -153.7747212698 0.000006 0.367E-02
3 -153.9121265923 0.000001 0.155E-03 -153.7759375541 0.000001 0.206E-03
4 -153.9122948410 0.000001 0.734E-05 -153.7761153362 0.000000 0.757E-05
5 -153.9123052362 0.000000 0.405E-06 -153.7761255417 0.000000 0.276E-06
6 -153.9123058819 0.000000 0.364E-07 -153.7761259297 0.000000 0.162E-07
7 -153.9123059405 0.000000 0.217E-08 -153.7761259481 0.000000 0.112E-08
8 -153.9123059440 0.000000 0.111E-09 -153.7761259490 0.000000 0.873E-10
9 -153.9123059442 0.000000 0.427E-11 -153.7761259491 0.000000 0.427E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.208225 GB ] [ VIRT MEM : 8.256138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.087599 s ] [ CPU TIME: 1430.888883 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.200008 GB ] [ VIRT MEM : 8.243153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.089051 s ] [ CPU TIME: 1430.994032 s ] <<<<< ..
* Energy of state 1 -153.9123059441565
* S^2 of state 1 0.1264553621827718E-10
* Energy of state 2 -153.7761259490733
* S^2 of state 2 0.8898238469419805E-11
* Saved determinants 18711
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.022195 0.9782870
# Total weight 1.022195 1.967841
.. >>>>> [ RES MEM : 1.206768 GB ] [ VIRT MEM : 8.244904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.714875 s ] [ CPU TIME: 1464.440653 s ] <<<<< ..
* Number of generators 17654
.. >>>>> [ RES MEM : 1.206768 GB ] [ VIRT MEM : 8.244904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.715216 s ] [ CPU TIME: 1464.465714 s ] <<<<< ..
* Number of selectors 17654
* Number of comb teeth 88
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9123059441565
* PT2 Energy denominator -153.7761259490733
.. >>>>> [ RES MEM : 1.206116 GB ] [ VIRT MEM : 8.236111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.734281 s ] [ CPU TIME: 1465.833521 s ] <<<<< ..
* Number of generators 5443
.. >>>>> [ RES MEM : 1.206116 GB ] [ VIRT MEM : 8.236111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.734565 s ] [ CPU TIME: 1465.854682 s ] <<<<< ..
* Number of selectors 5443
* Number of comb teeth 81
* pt2_n_tasks_max 1
* Number of tasks 5443
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2118666269257665
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1802229610 0.164E-03 0.9787584519 0.0845273484 6.9178
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.447269 GB ] [ VIRT MEM : 8.420792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.913424 s ] [ CPU TIME: 1960.387958 s ] <<<<< ..
* Number of generators 12243
.. >>>>> [ RES MEM : 1.447269 GB ] [ VIRT MEM : 8.420792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.913736 s ] [ CPU TIME: 1960.411679 s ] <<<<< ..
* Number of selectors 12243
* Number of comb teeth 92
* pt2_n_tasks_max 2
* Number of tasks 12533
* Number of fragmented tasks 290
* Number of threads for PT2 72
* Memory (Gb) 0.2122415177896619
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0580053582 0.939E-03 1.0153914359 0.0902396422 2.6353
9 -154.0577589866 0.314E-03 1.0129734413 0.0902561600 3.7974
========== ================= =========== =============== =============== =================
n_d = 26461
Using pt2-matching weight in selection
# PT2 weight 1.022195 0.9782870
# Total weight 1.022195 1.967841
.. >>>>> [ RES MEM : 1.446522 GB ] [ VIRT MEM : 8.420956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.591814 s ] [ CPU TIME: 2288.972618 s ] <<<<< ..
* Number of generators 17654
.. >>>>> [ RES MEM : 1.446522 GB ] [ VIRT MEM : 8.420956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.592102 s ] [ CPU TIME: 2288.995378 s ] <<<<< ..
* Number of selectors 17654
* Number of comb teeth 88
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.9010397 1.109829
# Total weight 0.9010397 2.232440
* Correlation ratio 0.5176523735069060
Summary at N_det = 18711
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.91230594 -153.77612595
# Excit. (au) 0.00000000 0.13618000
# Excit. (eV) 0.00000000 3.70564786
# PT2 -0.26892955 0.00006783 -0.28156549 0.00020652
# rPT2 -0.24793305 0.00006253 -0.25826044 0.00018942
#
# E+PT2 -154.18123549 0.00006783 -154.05769143 0.00020652
# E+rPT2 -154.16023900 0.00006253 -154.03438639 0.00018942
# Excit. (au) 0.00000000 0.00009592 0.12354406 0.00021737
# Excit. (eV) 0.00000000 0.00261012 3.36180640 0.00591494
# ============ ============================= =============================
N_det = 18711
N_states = 2
N_sop = 3085
* State 1
< S^2 > = 1.264553621827718E-011
E = -153.912305944156
Variance = 0.985039157316027
PT norm = 0.291008852070454
PT2 = -0.268929549980220
rPT2 = -0.247933053711877
E+PT2 = -154.181235494137 +/- 6.782568635793636E-005
E+rPT2 = -154.160238997868 +/- 6.253024087558983E-005
* State 2
< S^2 > = 8.898238469419805E-012
E = -153.776125949073
Variance = 1.01271129285570
PT norm = 0.300397310950004
PT2 = -0.281565485650846
rPT2 = -0.258260439506924
E+PT2 = -154.057691434724 +/- 2.065171472796738E-004
E+rPT2 = -154.034386388580 +/- 1.894238176915717E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.136179995083126 3.70564786081830
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.123544059412500 3.36180640335087
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.125852609288074 3.42462526968135
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.742965425202
Vee = 149.094044063098
Vecp = 0.000000000000000E+000
T = 153.898043637907
State 2
---------
Vnn = 98.8385717800406
Ven = -554.320840386726
Vee = 148.056437523118
Vecp = 0.000000000000000E+000
T = 153.649705134494
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3145 -154.19800544
-0.3768 -154.19337525
-0.4699 -154.21118734
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3212 -154.07062484 0.12738060 3.46620394
-0.3731 -154.06988870 0.12348655 3.36024149
-0.4596 -154.06971068 0.14147666 3.84977764
=========== =================== =================== ===================
* Number of unique alpha determinants 7926
* Number of unique beta determinants 7926
.. >>>>> [ RES MEM : 1.453976 GB ] [ VIRT MEM : 8.424866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.050167 s ] [ CPU TIME: 2321.505755 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 45173
* Number of threads for diagonalization 72
* Memory(Gb) 0.8344779536128044E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9123106050 0.000003 0.290E-01 -153.7761322330 0.000004 0.296E-01
2 -153.9912799247 0.000003 0.245E-02 -153.8559032961 0.000005 0.271E-02
3 -153.9925334848 0.000001 0.146E-03 -153.8571352082 0.000001 0.181E-03
4 -153.9927054840 0.000000 0.832E-05 -153.8573148265 0.000000 0.937E-05
5 -153.9927195117 0.000000 0.383E-06 -153.8573276712 0.000000 0.366E-06
6 -153.9927202335 0.000000 0.204E-07 -153.8573283214 0.000000 0.158E-07
7 -153.9927202696 0.000000 0.120E-08 -153.8573283471 0.000000 0.757E-09
8 -153.9927202717 0.000000 0.600E-10 -153.8573283483 0.000000 0.486E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.502151 GB ] [ VIRT MEM : 8.493404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.939333 s ] [ CPU TIME: 2455.194151 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.483963 GB ] [ VIRT MEM : 8.462635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.941953 s ] [ CPU TIME: 2455.380439 s ] <<<<< ..
* Energy of state 1 -153.9927202717030
* S^2 of state 1 0.1130753106367050E-09
* Energy of state 2 -153.8573283482656
* S^2 of state 2 0.7277945499000900E-10
* Saved determinants 45173
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9010397 1.109829
# Total weight 0.9010397 2.230828
.. >>>>> [ RES MEM : 1.464085 GB ] [ VIRT MEM : 8.439415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.833276 s ] [ CPU TIME: 2492.989145 s ] <<<<< ..
* Number of generators 43825
.. >>>>> [ RES MEM : 1.464085 GB ] [ VIRT MEM : 8.439415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.833666 s ] [ CPU TIME: 2493.017815 s ] <<<<< ..
* Number of selectors 43825
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -153.9927202717030
* PT2 Energy denominator -153.8573283482656
.. >>>>> [ RES MEM : 1.476742 GB ] [ VIRT MEM : 8.450218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.868513 s ] [ CPU TIME: 2495.519330 s ] <<<<< ..
* Number of generators 12490
.. >>>>> [ RES MEM : 1.476742 GB ] [ VIRT MEM : 8.450218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.868881 s ] [ CPU TIME: 2495.546508 s ] <<<<< ..
* Number of selectors 12490
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 12854
* Number of fragmented tasks 364
* Number of threads for PT2 72
* Memory (Gb) 0.5017368879169226
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1807617317 0.289E-03 0.7638377498 0.0532739026 6.3040
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.903965 GB ] [ VIRT MEM : 8.742535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.839733 s ] [ CPU TIME: 2979.731839 s ] <<<<< ..
* Number of generators 31417
.. >>>>> [ RES MEM : 1.903965 GB ] [ VIRT MEM : 8.742535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.840086 s ] [ CPU TIME: 2979.757331 s ] <<<<< ..
* Number of selectors 31417
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 37481
* Number of fragmented tasks 5228
* Number of threads for PT2 72
* Memory (Gb) 0.5027493521198630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0556830538 0.130E-02 0.7843990994 0.0576078914 3.0198
6 -154.0562254003 0.680E-03 0.7872073815 0.0577037233 5.2330
10 -154.0569550834 0.524E-03 0.7910775033 0.0578380540 7.2087
14 -154.0568536796 0.390E-03 0.7912346238 0.0577886362 8.6646
========== ================= =========== =============== =============== =================
n_d = 63884
Using pt2-matching weight in selection
# PT2 weight 0.9010397 1.109829
# Total weight 0.9010397 2.230828
.. >>>>> [ RES MEM : 1.875599 GB ] [ VIRT MEM : 8.712364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.760619 s ] [ CPU TIME: 3679.380978 s ] <<<<< ..
* Number of generators 43825
.. >>>>> [ RES MEM : 1.875599 GB ] [ VIRT MEM : 8.712364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.761004 s ] [ CPU TIME: 3679.409218 s ] <<<<< ..
* Number of selectors 43825
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 0.7951775 1.257581
# Total weight 0.7951775 2.527819
* Correlation ratio 0.6594669478689102
Summary at N_det = 45173
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.99272027 -153.85732835
# Excit. (au) 0.00000000 0.13539192
# Excit. (eV) 0.00000000 3.68420333
# PT2 -0.18847399 0.00020753 -0.19950015 0.00034417
# rPT2 -0.17892152 0.00019701 -0.18860842 0.00032538
#
# E+PT2 -154.18119426 0.00020753 -154.05682850 0.00034417
# E+rPT2 -154.17164179 0.00019701 -154.04593677 0.00032538
# Excit. (au) 0.00000000 0.00029349 0.12436576 0.00040190
# Excit. (eV) 0.00000000 0.00798641 3.38416597 0.01093614
# ============ ============================= =============================
N_det = 45173
N_states = 2
N_sop = 6102
* State 1
< S^2 > = 1.130753106367050E-010
E = -153.992720271703
Variance = 0.765266306706979
PT norm = 0.231060963944597
PT2 = -0.188473986093388
rPT2 = -0.178921515076666
E+PT2 = -154.181194257796 +/- 2.075322452972101E-004
E+rPT2 = -154.171641786780 +/- 1.970138400821027E-004
* State 2
< S^2 > = 7.277945499000900E-011
E = -153.857328348266
Variance = 0.791665628684666
PT norm = 0.240307832890494
PT2 = -0.199500151339349
rPT2 = -0.188608419749053
E+PT2 = -154.056828499605 +/- 3.441662637084957E-004
E+rPT2 = -154.045936768015 +/- 3.253764706101860E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.135391923437453 3.68420333068614
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.124365758191492 3.38416597474569
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.125705018765075 3.42060912541952
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.806382548977
Vee = 149.009964150597
Vecp = 0.000000000000000E+000
T = 153.965126346636
State 2
---------
Vnn = 98.8385717800406
Ven = -554.388210629141
Vee = 147.957842920213
Vecp = 0.000000000000000E+000
T = 153.734467580621
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2479 -154.20120502
-0.3145 -154.19993491
-0.3768 -154.19714595
-0.4699 -154.20630370
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2583 -154.07721366 0.12399136 3.37397805
-0.3212 -154.07470274 0.12523217 3.40774224
-0.3731 -154.07330312 0.12384283 3.36993640
-0.4596 -154.07214642 0.13415728 3.65060685
=========== =================== =================== ===================
* Number of unique beta determinants 16901
* Number of unique alpha determinants 16901
.. >>>>> [ RES MEM : 1.671696 GB ] [ VIRT MEM : 8.499866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.483540 s ] [ CPU TIME: 3731.042823 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 109060
* Number of threads for diagonalization 72
* Memory(Gb) 0.1946884915232658
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9927215440 0.000001 0.203E-01 -153.8573315043 0.000002 0.236E-01
2 -154.0566335022 0.000002 0.122E-02 -153.9302491008 0.000003 0.143E-02
3 -154.0574155917 0.000000 0.964E-04 -153.9311596913 0.000001 0.117E-03
4 -154.0575251830 0.000000 0.372E-05 -153.9312771298 0.000000 0.433E-05
5 -154.0575320599 0.000000 0.228E-06 -153.9312826940 0.000000 0.253E-06
6 -154.0575325031 0.000000 0.121E-07 -153.9312831685 0.000000 0.411E-07
7 -154.0575325263 0.000000 0.607E-09 -153.9312832104 0.000000 0.172E-08
8 -154.0575325275 0.000000 0.390E-10 -153.9312832133 0.000000 0.114E-09
9 -154.0575325276 0.000000 0.229E-11 -153.9312832134 0.000000 0.940E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.770931 GB ] [ VIRT MEM : 8.549103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.331716 s ] [ CPU TIME: 4148.389600 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.722301 GB ] [ VIRT MEM : 8.475853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.338689 s ] [ CPU TIME: 4148.885316 s ] <<<<< ..
* Energy of state 1 -154.0575325275909
* S^2 of state 1 0.4345441208812174E-11
* Energy of state 2 -153.9312832133893
* S^2 of state 2 0.2053233898764135E-10
* Saved determinants 109060
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7951775 1.257581
# Total weight 0.7951775 2.534471
.. >>>>> [ RES MEM : 1.669174 GB ] [ VIRT MEM : 8.419384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.139055 s ] [ CPU TIME: 4201.923209 s ] <<<<< ..
* Number of generators 107054
.. >>>>> [ RES MEM : 1.669174 GB ] [ VIRT MEM : 8.419384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.139612 s ] [ CPU TIME: 4201.963169 s ] <<<<< ..
* Number of selectors 107054
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -154.0575325275909
* PT2 Energy denominator -153.9312832133893
.. >>>>> [ RES MEM : 1.675201 GB ] [ VIRT MEM : 8.424587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.227420 s ] [ CPU TIME: 4208.180839 s ] <<<<< ..
* Number of generators 26562
.. >>>>> [ RES MEM : 1.675201 GB ] [ VIRT MEM : 8.424587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.227762 s ] [ CPU TIME: 4208.205970 s ] <<<<< ..
* Number of selectors 26562
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 27520
* Number of fragmented tasks 479
* Number of threads for PT2 72
* Memory (Gb) 1.201367287859321
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1848284888 0.974E-03 0.5645073146 0.0328385017 7.7867
14 -154.1849039445 0.174E-03 0.5674772878 0.0327708875 9.3566
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.070244 GB ] [ VIRT MEM : 8.515934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.206558 s ] [ CPU TIME: 4968.923884 s ] <<<<< ..
* Number of generators 80699
.. >>>>> [ RES MEM : 2.070244 GB ] [ VIRT MEM : 8.515934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.206990 s ] [ CPU TIME: 4968.955882 s ] <<<<< ..
* Number of selectors 80699
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 103107
* Number of fragmented tasks 9512
* Number of threads for PT2 72
* Memory (Gb) 1.204273975379765
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0580189166 0.206E-02 0.5532437330 0.0333266691 5.9231
4 -154.0586147130 0.146E-02 0.5575943756 0.0334165321 7.6800
6 -154.0598294610 0.123E-02 0.5643810436 0.0336359560 9.8071
8 -154.0600738610 0.103E-02 0.5648254195 0.0337196340 10.8170
10 -154.0604905221 0.850E-03 0.5676858842 0.0337853841 12.8500
14 -154.0602353762 0.685E-03 0.5653630835 0.0337635069 14.1930
15 -154.0602668199 0.632E-03 0.5652245849 0.0337807778 15.6385
20 -154.0603278455 0.483E-03 0.5656380866 0.0337965296 17.2221
24 -154.0604396576 0.390E-03 0.5664548520 0.0338085978 18.4230
27 -154.0602881422 0.396E-03 0.5658711376 0.0337650325 21.0010
28 -154.0604413012 0.412E-03 0.5668000743 0.0337928655 22.2950
32 -154.0605173219 0.421E-03 0.5672271525 0.0338032465 23.9880
37 -154.0605459573 0.296E-03 0.5672922178 0.0338093968 25.0010
40 -154.0606717783 0.304E-03 0.5680675718 0.0338300077 26.1120
41 -154.0606678237 0.296E-03 0.5681086880 0.0338292985 27.2420
43 -154.0606166922 0.275E-03 0.5676416324 0.0338257723 28.3230
47 -154.0604484916 0.251E-03 0.5665932517 0.0338006105 30.4123
54 -154.0604510689 0.229E-03 0.5665385834 0.0337999111 31.8565
========== ================= =========== =============== =============== =================
n_d = 154234
Using pt2-matching weight in selection
# PT2 weight 0.7951775 1.257581
# Total weight 0.7951775 2.534471
.. >>>>> [ RES MEM : 2.461960 GB ] [ VIRT MEM : 8.896095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.354887 s ] [ CPU TIME: 7310.728250 s ] <<<<< ..
* Number of generators 107054
.. >>>>> [ RES MEM : 2.461960 GB ] [ VIRT MEM : 8.896095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.355456 s ] [ CPU TIME: 7310.769349 s ] <<<<< ..
* Number of selectors 107054
* Number of comb teeth 100
* pt2_n_tasks_max 11
Using pt2-matching weight in selection
# PT2 weight 0.8099439 1.234653
# Total weight 0.8099439 2.488265
* Correlation ratio 0.7690475362110564
Summary at N_det = 109060
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.05753253 -153.93128321
# Excit. (au) 0.00000000 0.12624931
# Excit. (eV) 0.00000000 3.43542016
# PT2 -0.12756713 0.00019172 -0.12922115 0.00019692
# rPT2 -0.12351942 0.00018564 -0.12499529 0.00019048
#
# E+PT2 -154.18509965 0.00019172 -154.06050436 0.00019692
# E+rPT2 -154.18105195 0.00018564 -154.05627850 0.00019048
# Excit. (au) 0.00000000 0.00027114 0.12459529 0.00027483
# Excit. (eV) 0.00000000 0.00737805 3.39041185 0.00747861
# ============ ============================= =============================
N_det = 109060
N_states = 2
N_sop = 12791
* State 1
< S^2 > = 4.345441208812174E-012
E = -154.057532527591
Variance = 0.569610201887548
PT norm = 0.181024294129745
PT2 = -0.127567126332372
rPT2 = -0.123519420244394
E+PT2 = -154.185099653923 +/- 1.917236944342149E-004
E+rPT2 = -154.181051947835 +/- 1.856402998522205E-004
* State 2
< S^2 > = 2.053233898764135E-011
E = -153.931283213389
Variance = 0.566955269735327
PT norm = 0.183869998746149
PT2 = -0.129221150658878
rPT2 = -0.124995287911146
E+PT2 = -154.060504364048 +/- 1.969150201400224E-004
E+rPT2 = -154.056278501300 +/- 1.904753943989132E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.126249314201573 3.43542016443212
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.124595289875066 3.39041185242918
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.124773446534846 3.39525974396273
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.853292308635
Vee = 148.940330742475
Vecp = 0.000000000000000E+000
T = 154.016857258528
State 2
---------
Vnn = 98.8385717800406
Ven = -554.428925041544
Vee = 147.852657092807
Vecp = 0.000000000000000E+000
T = 153.806412955307
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1789 -154.20203198
-0.2479 -154.20165275
-0.3145 -154.20084809
-0.3768 -154.19904383
-0.4699 -154.20437160
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1886 -154.07659927 0.12543271 3.41319910
-0.2583 -154.07685286 0.12479989 3.39597919
-0.3212 -154.07573328 0.12511481 3.40454876
-0.3731 -154.07478998 0.12425385 3.38112089
-0.4596 -154.07376847 0.13060313 3.55389350
=========== =================== =================== ===================
* Number of unique beta determinants 35609
* Number of unique alpha determinants 35609
.. >>>>> [ RES MEM : 2.552418 GB ] [ VIRT MEM : 8.979256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.155400 s ] [ CPU TIME: 7511.234156 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 263298
* Number of threads for diagonalization 72
* Memory(Gb) 0.4545057788491249
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0575325454 0.000000 0.137E-01 -153.9312835689 0.000000 0.148E-01
2 -154.1004856821 0.000001 0.451E-03 -153.9770999260 0.000002 0.732E-03
3 -154.1009713327 0.000000 0.747E-04 -153.9778201354 0.000000 0.113E-03
4 -154.1010256415 0.000000 0.170E-05 -153.9779313665 0.000000 0.214E-04
5 -154.1010286382 0.000000 0.798E-07 -153.9779659622 0.000000 0.183E-05
6 -154.1010287753 0.000000 0.421E-08 -153.9779691876 0.000000 0.100E-06
7 -154.1010287831 0.000000 0.326E-09 -153.9779693657 0.000000 0.483E-08
8 -154.1010287837 0.000000 0.278E-10 -153.9779693742 0.000000 0.267E-09
9 -154.1010287837 0.000000 0.188E-11 -153.9779693747 0.000000 0.142E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.979706 GB ] [ VIRT MEM : 9.468956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.166874 s ] [ CPU TIME: 9069.759388 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.862022 GB ] [ VIRT MEM : 9.291702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.192341 s ] [ CPU TIME: 9071.589089 s ] <<<<< ..
* Energy of state 1 -154.1010287836988
* S^2 of state 1 0.1201238887177562E-11
* Energy of state 2 -153.9779693747081
* S^2 of state 2 0.9793441967603692E-11
* Saved determinants 263298
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8099439 1.234653
# Total weight 0.8099439 2.508876
.. >>>>> [ RES MEM : 2.701733 GB ] [ VIRT MEM : 9.125679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.258716 s ] [ CPU TIME: 9151.843374 s ] <<<<< ..
* Number of generators 259908
.. >>>>> [ RES MEM : 2.701733 GB ] [ VIRT MEM : 9.125679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.259627 s ] [ CPU TIME: 9151.909154 s ] <<<<< ..
* Number of selectors 259908
* Number of comb teeth 100
* pt2_n_tasks_max 26
* PT2 Energy denominator -154.1010287836988
* PT2 Energy denominator -153.9779693747081
.. >>>>> [ RES MEM : 2.796227 GB ] [ VIRT MEM : 9.222855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.471269 s ] [ CPU TIME: 9167.108955 s ] <<<<< ..
* Number of generators 59395
.. >>>>> [ RES MEM : 2.796227 GB ] [ VIRT MEM : 9.222855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.471684 s ] [ CPU TIME: 9167.139904 s ] <<<<< ..
* Number of selectors 59395
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 69783
* Number of fragmented tasks 8064
* Number of threads for PT2 72
* Memory (Gb) 2.890402971394360
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1877861060 0.169E-02 0.4291519231 0.0195402887 7.5889
6 -154.1892897120 0.130E-02 0.4388564129 0.0197672868 8.9153
8 -154.1896022417 0.109E-02 0.4413586242 0.0197926061 10.4498
9 -154.1897824258 0.979E-03 0.4426160610 0.0198140311 12.5048
11 -154.1902404660 0.840E-03 0.4447556183 0.0199158530 14.3764
17 -154.1906209105 0.588E-03 0.4484351001 0.0199536719 15.3837
19 -154.1904272158 0.466E-03 0.4475602134 0.0199086199 17.1191
20 -154.1904074311 0.442E-03 0.4477355549 0.0198930547 19.8442
27 -154.1902098016 0.365E-03 0.4457583646 0.0198847381 21.4608
30 -154.1900919986 0.339E-03 0.4451655274 0.0198601192 23.3571
32 -154.1900718107 0.286E-03 0.4448401806 0.0198645698 25.8698
39 -154.1900967639 0.251E-03 0.4453228432 0.0198590752 27.1769
42 -154.1901500363 0.236E-03 0.4456790050 0.0198704603 28.7528
43 -154.1901708423 0.231E-03 0.4458310247 0.0198719624 29.8114
47 -154.1902439537 0.234E-03 0.4465099332 0.0198785256 31.4671
51 -154.1901653508 0.207E-03 0.4461117184 0.0198608942 34.0539
58 -154.1899434300 0.191E-03 0.4447086079 0.0198239188 37.1718
69 -154.1898647325 0.161E-03 0.4441422673 0.0198145140 38.8265
78 -154.1898182782 0.146E-03 0.4439046037 0.0198046817 39.9156
80 -154.1898032791 0.140E-03 0.4438867153 0.0197987212 41.9750
81 -154.1898247293 0.140E-03 0.4440412385 0.0198020752 43.2261
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.274746 GB ] [ VIRT MEM : 9.675316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.344490 s ] [ CPU TIME: 12251.871462 s ] <<<<< ..
* Number of generators 200898
.. >>>>> [ RES MEM : 3.274746 GB ] [ VIRT MEM : 9.675316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.345269 s ] [ CPU TIME: 12251.927106 s ] <<<<< ..
* Number of selectors 200898
* Number of comb teeth 100
* pt2_n_tasks_max 21
* Number of tasks 255351
* Number of fragmented tasks 14224
* Number of threads for PT2 72
* Memory (Gb) 2.897974232062698
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0676811189 0.256E-03 0.4438717317 0.0202817448 14.8903
5 -154.0668206433 0.704E-03 0.4394948795 0.0200927657 17.6743
6 -154.0670623812 0.618E-03 0.4407006270 0.0201428535 19.7259
7 -154.0671351330 0.523E-03 0.4402489047 0.0201818917 23.3057
10 -154.0671695076 0.404E-03 0.4429577998 0.0201053237 26.6384
12 -154.0673242237 0.358E-03 0.4433491039 0.0201646577 31.8683
17 -154.0675759642 0.278E-03 0.4437090320 0.0202551617 33.6313
19 -154.0674112945 0.273E-03 0.4431781677 0.0202110347 37.4484
22 -154.0675693304 0.328E-03 0.4446306316 0.0202259086 40.5383
23 -154.0674895094 0.324E-03 0.4444022492 0.0202031645 41.8193
27 -154.0673509531 0.287E-03 0.4432020577 0.0201942355 45.2733
28 -154.0674030353 0.281E-03 0.4432692640 0.0202155424 47.7978
30 -154.0673372147 0.266E-03 0.4430774202 0.0202013706 50.3903
33 -154.0673908905 0.254E-03 0.4431481886 0.0202214689 51.9963
35 -154.0673972767 0.230E-03 0.4430759363 0.0202243184 54.7507
36 -154.0674408781 0.228E-03 0.4433650190 0.0202302701 56.3203
40 -154.0673443996 0.215E-03 0.4430969531 0.0202000504 61.1514
43 -154.0672629164 0.206E-03 0.4422614759 0.0201926490 67.4414
54 -154.0670552590 0.183E-03 0.4414269106 0.0201385896 70.3033
55 -154.0670533242 0.180E-03 0.4413185871 0.0201403258 71.3923
58 -154.0670579471 0.187E-03 0.4413587487 0.0201409805 73.1642
62 -154.0671096462 0.180E-03 0.4415427485 0.0201531300 74.2263
65 -154.0670283390 0.169E-03 0.4407706551 0.0201490118 75.6148
68 -154.0669659937 0.167E-03 0.4403043572 0.0201395114 76.8589
69 -154.0669747695 0.164E-03 0.4403361804 0.0201423872 77.8757
73 -154.0670149551 0.161E-03 0.4405798900 0.0201510327 80.6627
77 -154.0670294642 0.155E-03 0.4406708456 0.0201533542 82.7533
78 -154.0670330027 0.144E-03 0.4407643701 0.0201498916 84.0393
========== ================= =========== =============== =============== =================
n_d = 372359
Using pt2-matching weight in selection
# PT2 weight 0.8099439 1.234653
# Total weight 0.8099439 2.508876
.. >>>>> [ RES MEM : 3.614704 GB ] [ VIRT MEM : 9.943874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.737931 s ] [ CPU TIME: 18300.572486 s ] <<<<< ..
* Number of generators 259908
.. >>>>> [ RES MEM : 3.614704 GB ] [ VIRT MEM : 9.943874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.738815 s ] [ CPU TIME: 18300.635718 s ] <<<<< ..
* Number of selectors 259908
* Number of comb teeth 100
* pt2_n_tasks_max 26
Using pt2-matching weight in selection
# PT2 weight 0.8741352 1.143988
# Total weight 0.8741352 2.324639
* Correlation ratio 0.8393138906977378
Summary at N_det = 263298
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10102878 -153.97796937
# Excit. (au) 0.00000000 0.12305941
# Excit. (eV) 0.00000000 3.34861839
# PT2 -0.08879595 0.00014013 -0.08906363 0.00014447
# rPT2 -0.08707174 0.00013741 -0.08730445 0.00014162
#
# E+PT2 -154.18982473 0.00014013 -154.06703300 0.00014447
# E+rPT2 -154.18810053 0.00013741 -154.06527383 0.00014162
# Excit. (au) 0.00000000 0.00019817 0.12279173 0.00020126
# Excit. (eV) 0.00000000 0.00539257 3.34133438 0.00547669
# ============ ============================= =============================
N_det = 263298
N_states = 2
N_sop = 28695
* State 1
< S^2 > = 1.201238887177562E-012
E = -154.101028783699
Variance = 0.444041238458715
PT norm = 0.140719846627057
PT2 = -8.879594558952225E-002
rPT2 = -8.707174435694574E-002
E+PT2 = -154.189824729288 +/- 1.401295104243536E-004
E+rPT2 = -154.188100528056 +/- 1.374085362516035E-004
* State 2
< S^2 > = 9.793441967603692E-012
E = -153.977969374708
Variance = 0.440764370106548
PT norm = 0.141950313926134
PT2 = -8.906362797092049E-002
rPT2 = -8.730445271053432E-002
E+PT2 = -154.067033002679 +/- 1.444685854092075E-004
E+rPT2 = -154.065273827419 +/- 1.416150573512909E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.123059408990741 3.34861838849201
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.122791726609343 3.34133437703789
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.122826700637148 3.34228606918064
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.860687754558
Vee = 148.876889632399
Vecp = 0.000000000000000E+000
T = 154.044197558420
State 2
---------
Vnn = 98.8385717800406
Ven = -554.556836294112
Vee = 147.888468846344
Vecp = 0.000000000000000E+000
T = 153.851826293019
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1235 -154.20493925
-0.1789 -154.20343138
-0.2479 -154.20269127
-0.3145 -154.20192516
-0.3768 -154.20053640
-0.4699 -154.20395798
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1250 -154.08610998 0.11882927 3.23351030
-0.1886 -154.08094176 0.12248962 3.33311366
-0.2583 -154.07963436 0.12305691 3.34855033
-0.3212 -154.07832534 0.12359982 3.36332385
-0.3731 -154.07732119 0.12321520 3.35285778
-0.4596 -154.07619053 0.12776746 3.47673090
=========== =================== =================== ===================
* Number of unique beta determinants 77446
* Number of unique alpha determinants 77446
.. >>>>> [ RES MEM : 3.434574 GB ] [ VIRT MEM : 9.722015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 273.031315 s ] [ CPU TIME: 18890.913638 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 635670
* Number of threads for diagonalization 72
* Memory(Gb) 1.071939762681723
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1010288827 0.000000 0.404E-02 -153.9779694461 0.000000 0.427E-02
2 -154.1141683828 0.000000 0.215E-03 -153.9916072364 0.000001 0.763E-03
3 -154.1144138214 0.000000 0.279E-04 -153.9921459500 0.000000 0.112E-03
4 -154.1144543870 0.000000 0.836E-05 -153.9924718906 0.000000 0.118E-03
5 -154.1144635081 0.000000 0.388E-06 -153.9925930820 0.000000 0.330E-05
6 -154.1144641082 0.000000 0.420E-07 -153.9925999056 0.000000 0.348E-06
7 -154.1144641794 0.000000 0.332E-08 -153.9926004259 0.000000 0.243E-07
8 -154.1144641863 0.000000 0.340E-09 -153.9926004711 0.000000 0.242E-08
9 -154.1144641870 0.000000 0.218E-10 -153.9926004750 0.000000 0.180E-09
10 -154.1144641870 0.000000 0.129E-11 -153.9926004753 0.000000 0.184E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.038345 GB ] [ VIRT MEM : 10.515915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 352.280482 s ] [ CPU TIME: 24319.420912 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.441605 GB ] [ VIRT MEM : 9.805454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 352.378581 s ] [ CPU TIME: 24325.432337 s ] <<<<< ..
* Energy of state 1 -154.1144641870321
* S^2 of state 1 0.2716238939639076E-11
* Energy of state 2 -153.9926004753332
* S^2 of state 2 0.7942557473720330E-10
* Saved determinants 635670
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8741352 1.143988
# Total weight 0.8741352 2.364672
.. >>>>> [ RES MEM : 3.318977 GB ] [ VIRT MEM : 9.678520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.024949 s ] [ CPU TIME: 24477.110882 s ] <<<<< ..
* Number of generators 624918
.. >>>>> [ RES MEM : 3.318977 GB ] [ VIRT MEM : 9.678520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.026690 s ] [ CPU TIME: 24477.236524 s ] <<<<< ..
* Number of selectors 624918
* Number of comb teeth 100
* pt2_n_tasks_max 63
* PT2 Energy denominator -154.1144641870321
* PT2 Energy denominator -153.9926004753332
.. >>>>> [ RES MEM : 3.532562 GB ] [ VIRT MEM : 9.893658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.560648 s ] [ CPU TIME: 24515.585616 s ] <<<<< ..
* Number of generators 127125
.. >>>>> [ RES MEM : 3.532562 GB ] [ VIRT MEM : 9.893658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.561246 s ] [ CPU TIME: 24515.629184 s ] <<<<< ..
* Number of selectors 127125
* Number of comb teeth 100
* pt2_n_tasks_max 13
* Number of tasks 151147
* Number of fragmented tasks 9011
* Number of threads for PT2 72
* Memory (Gb) 6.967609773389995
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1926453652 0.100E-02 0.4132496456 0.0161983154 10.7015
4 -154.1921919022 0.836E-03 0.4100073241 0.0161274450 12.5259
6 -154.1927938329 0.659E-03 0.4134824010 0.0162574655 15.6795
7 -154.1926232414 0.580E-03 0.4119667273 0.0162357488 16.9739
9 -154.1924755349 0.510E-03 0.4100414797 0.0162323580 19.4142
10 -154.1923638293 0.469E-03 0.4090385918 0.0162275492 21.4889
13 -154.1924132925 0.329E-03 0.4080963419 0.0162699215 22.6429
14 -154.1924599178 0.308E-03 0.4087274153 0.0162675355 24.2639
17 -154.1925502853 0.339E-03 0.4086099295 0.0163107839 28.3839
20 -154.1926559869 0.297E-03 0.4100715243 0.0163069275 33.8169
28 -154.1924309275 0.245E-03 0.4092998927 0.0162532214 36.5770
30 -154.1924338227 0.250E-03 0.4090718046 0.0162621735 38.0350
31 -154.1923860544 0.251E-03 0.4089686759 0.0162448359 39.1879
33 -154.1922865125 0.274E-03 0.4080779294 0.0162363056 40.7029
34 -154.1923806721 0.265E-03 0.4087104934 0.0162511680 42.0817
36 -154.1923533779 0.258E-03 0.4085529402 0.0162468253 43.5179
40 -154.1924142474 0.218E-03 0.4086779947 0.0162636112 45.4596
42 -154.1923873863 0.215E-03 0.4084345495 0.0162611600 47.3399
43 -154.1923944016 0.210E-03 0.4086483824 0.0162563247 48.9809
47 -154.1923292967 0.194E-03 0.4083003457 0.0162423288 50.6221
49 -154.1923008189 0.181E-03 0.4081799790 0.0162355332 51.6884
50 -154.1922397762 0.180E-03 0.4077962171 0.0162272750 53.3589
55 -154.1923409939 0.185E-03 0.4086643790 0.0162352967 55.4309
58 -154.1923917587 0.172E-03 0.4089183908 0.0162469917 57.0784
63 -154.1923559589 0.156E-03 0.4084623443 0.0162490936 59.3461
69 -154.1922802697 0.153E-03 0.4081392157 0.0162310657 61.1530
74 -154.1922391549 0.144E-03 0.4077329706 0.0162288613 62.7778
77 -154.1922356921 0.135E-03 0.4076655117 0.0162310686 63.9808
80 -154.1922236685 0.133E-03 0.4076142344 0.0162282205 65.3821
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.687294 GB ] [ VIRT MEM : 10.278183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.301004 s ] [ CPU TIME: 29285.281009 s ] <<<<< ..
* Number of generators 498750
.. >>>>> [ RES MEM : 3.687294 GB ] [ VIRT MEM : 10.278183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.302394 s ] [ CPU TIME: 29285.378544 s ] <<<<< ..
* Number of selectors 498750
* Number of comb teeth 100
* pt2_n_tasks_max 50
* Number of tasks 629660
* Number of fragmented tasks 16558
* Number of threads for PT2 72
* Memory (Gb) 6.987401993945241
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0700987764 0.826E-03 0.4054307418 0.0162921016 35.5197
5 -154.0697910237 0.116E-02 0.4021333588 0.0162854104 40.2867
6 -154.0704143837 0.116E-02 0.4049828262 0.0164250014 46.0019
7 -154.0705999948 0.959E-03 0.4060896383 0.0164676901 55.0767
9 -154.0712259072 0.882E-03 0.4100933754 0.0165725985 61.8797
12 -154.0710703771 0.653E-03 0.4087387322 0.0165756706 65.0838
14 -154.0708241469 0.581E-03 0.4074121552 0.0165257042 66.6168
15 -154.0709058899 0.532E-03 0.4075280003 0.0165482237 75.9704
19 -154.0708969473 0.420E-03 0.4076980216 0.0165348680 81.2348
20 -154.0707929668 0.412E-03 0.4069700870 0.0165234526 87.5113
24 -154.0706362518 0.363E-03 0.4060810806 0.0164919080 93.5393
27 -154.0706907679 0.334E-03 0.4065705767 0.0164859022 97.2499
28 -154.0708412255 0.356E-03 0.4071576000 0.0165273838 99.8088
29 -154.0708317070 0.343E-03 0.4068676845 0.0165340237 103.0848
31 -154.0708478472 0.323E-03 0.4073059558 0.0165265626 104.9411
32 -154.0708519556 0.313E-03 0.4070874584 0.0165352781 109.0338
33 -154.0708808768 0.307E-03 0.4073195010 0.0165378326 110.8333
34 -154.0708593724 0.298E-03 0.4072849641 0.0165315288 113.8841
35 -154.0708306494 0.291E-03 0.4073426081 0.0165187563 115.1778
36 -154.0707881522 0.286E-03 0.4069681343 0.0165148462 117.1998
37 -154.0708061401 0.279E-03 0.4068085982 0.0165282437 122.2068
41 -154.0708077038 0.257E-03 0.4066726106 0.0165365235 128.6668
42 -154.0708872873 0.268E-03 0.4071065631 0.0165501030 131.0378
44 -154.0709438803 0.259E-03 0.4075533027 0.0165564738 134.6438
45 -154.0709564955 0.253E-03 0.4076204535 0.0165588607 138.2378
48 -154.0709897283 0.249E-03 0.4078866456 0.0165631702 139.5771
49 -154.0709614516 0.246E-03 0.4076014793 0.0165621844 140.7008
51 -154.0710641328 0.249E-03 0.4080955221 0.0165841077 142.0957
53 -154.0711335586 0.248E-03 0.4086874725 0.0165888489 148.3008
58 -154.0710725627 0.230E-03 0.4083076902 0.0165779726 153.7938
61 -154.0711005923 0.226E-03 0.4085963151 0.0165804011 157.5328
62 -154.0710938498 0.223E-03 0.4085704177 0.0165786892 158.9618
65 -154.0710880835 0.211E-03 0.4087173464 0.0165690569 160.2378
68 -154.0710855854 0.203E-03 0.4086554316 0.0165723438 161.7118
69 -154.0710578444 0.202E-03 0.4085515310 0.0165656791 167.4568
71 -154.0711111632 0.199E-03 0.4088750623 0.0165756410 169.0479
74 -154.0711131591 0.193E-03 0.4089878206 0.0165736104 171.3027
75 -154.0711336659 0.191E-03 0.4090049351 0.0165801799 172.6962
77 -154.0710907175 0.193E-03 0.4087064712 0.0165749087 174.0630
80 -154.0710199036 0.198E-03 0.4081857841 0.0165648180 184.6172
87 -154.0709849726 0.194E-03 0.4077902393 0.0165645002 188.9038
90 -154.0709237392 0.194E-03 0.4073273658 0.0165568570 190.5669
92 -154.0709138213 0.192E-03 0.4072612456 0.0165561629 193.9658
96 -154.0709151600 0.183E-03 0.4071949237 0.0165591352 195.5041
97 -154.0709349427 0.182E-03 0.4072350360 0.0165646353 198.1278
101 -154.0709840964 0.177E-03 0.4076155006 0.0165679238 201.3928
103 -154.0709627295 0.175E-03 0.4074659942 0.0165644584 203.9458
105 -154.0709517972 0.171E-03 0.4073811843 0.0165625499 205.6278
110 -154.0708706139 0.162E-03 0.4069003124 0.0165472336 207.3838
111 -154.0708439939 0.162E-03 0.4067666338 0.0165416405 208.9303
113 -154.0708386899 0.160E-03 0.4067632545 0.0165395842 211.0638
114 -154.0708476574 0.159E-03 0.4067888410 0.0165421506 213.1438
115 -154.0708344443 0.158E-03 0.4067023184 0.0165393903 216.2788
120 -154.0708403721 0.153E-03 0.4067131513 0.0165413139 217.3882
121 -154.0708387058 0.151E-03 0.4067485076 0.0165398429 219.4421
124 -154.0708569291 0.148E-03 0.4069088543 0.0165401494 223.4249
126 -154.0708733784 0.148E-03 0.4070109938 0.0165426875 226.7118
131 -154.0709078675 0.146E-03 0.4072512347 0.0165479965 229.5357
135 -154.0709589480 0.145E-03 0.4076846935 0.0165510537 233.6531
137 -154.0709784311 0.144E-03 0.4078070203 0.0165546109 238.9695
========== ================= =========== =============== =============== =================
n_d = 898973
Using pt2-matching weight in selection
# PT2 weight 0.8741352 1.143988
# Total weight 0.8741352 2.364672
.. >>>>> [ RES MEM : 3.465252 GB ] [ VIRT MEM : 9.880085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 672.247573 s ] [ CPU TIME: 46373.907808 s ] <<<<< ..
* Number of generators 624918
.. >>>>> [ RES MEM : 3.465252 GB ] [ VIRT MEM : 9.880085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 672.249251 s ] [ CPU TIME: 46374.027323 s ] <<<<< ..
* Number of selectors 624918
* Number of comb teeth 100
* pt2_n_tasks_max 63
Using pt2-matching weight in selection
# PT2 weight 0.9569207 1.045019
# Total weight 0.9569207 2.160099
* Correlation ratio 0.8595275428062189
Summary at N_det = 635670
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.11446419 -153.99260048
# Excit. (au) 0.00000000 0.12186371
# Excit. (eV) 0.00000000 3.31608180
# PT2 -0.07776588 0.00013166 -0.07837421 0.00014280
# rPT2 -0.07652413 0.00012956 -0.07709797 0.00014047
#
# E+PT2 -154.19223007 0.00013166 -154.07097469 0.00014280
# E+rPT2 -154.19098832 0.00012956 -154.06969845 0.00014047
# Excit. (au) 0.00000000 0.00018619 0.12125538 0.00019423
# Excit. (eV) 0.00000000 0.00506654 3.29952823 0.00528524
# ============ ============================= =============================
N_det = 635670
N_states = 2
N_sop = 56380
* State 1
< S^2 > = 2.716238939639076E-012
E = -154.114464187032
Variance = 0.407735328242513
PT norm = 0.127384685751378
PT2 = -7.776587810348223E-002
rPT2 = -7.652413186951414E-002
E+PT2 = -154.192230065136 +/- 1.316575252088486E-004
E+rPT2 = -154.190988318902 +/- 1.295552505340343E-004
* State 2
< S^2 > = 7.942557473720330E-011
E = -153.992600475333
Variance = 0.407812847244653
PT norm = 0.128660198177175
PT2 = -7.837421029874991E-002
rPT2 = -7.709797311815654E-002
E+PT2 = -154.070974685632 +/- 1.427974305353413E-004
E+rPT2 = -154.069698448451 +/- 1.404721325904214E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.121863711698836 3.31608179521904
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.121255379503568 3.29952822656393
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.121289870450198 3.30046677339320
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.864313272813
Vee = 148.855376646823
Vecp = 0.000000000000000E+000
T = 154.055900658917
State 2
---------
Vnn = 98.8385717800406
Ven = -554.804159488493
Vee = 148.073154731750
Vecp = 0.000000000000000E+000
T = 153.899832501368
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0871 -154.21193957
-0.1235 -154.20650200
-0.1789 -154.20461425
-0.2479 -154.20367307
-0.3145 -154.20288076
-0.3768 -154.20166476
-0.4699 -154.20416448
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0873 -154.10312127 0.10881830 2.96109804
-0.1250 -154.08969176 0.11681024 3.17856975
-0.1886 -154.08390461 0.12070964 3.28467802
-0.2583 -154.08203901 0.12163405 3.30983244
-0.3212 -154.08059138 0.12228938 3.32766475
-0.3731 -154.07953462 0.12213014 3.32333179
-0.4596 -154.07834768 0.12581680 3.42365093
=========== =================== =================== ===================
* Number of unique beta determinants 163522
* Number of unique alpha determinants 163522
.. >>>>> [ RES MEM : 3.503178 GB ] [ VIRT MEM : 10.003036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 699.073825 s ] [ CPU TIME: 48262.580525 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1534660
* Number of threads for diagonalization 72
* Memory(Gb) 2.518465172499418
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1144641953 0.000000 0.176E-02 -153.9926004859 0.000000 0.185E-02
2 -154.1206630109 0.000000 0.372E-03 -153.9989783748 0.000000 0.455E-03
3 -154.1209542016 0.000000 0.783E-04 -153.9992731039 0.000000 0.805E-04
4 -154.1210765323 0.000000 0.199E-04 -153.9994946253 0.000000 0.709E-04
5 -154.1211142658 0.000000 0.149E-05 -153.9996099902 0.000000 0.518E-05
6 -154.1211187809 0.000000 0.352E-06 -153.9996229619 0.000000 0.115E-05
7 -154.1211196282 0.000000 0.439E-07 -153.9996248191 0.000000 0.933E-07
8 -154.1211197197 0.000000 0.501E-08 -153.9996250217 0.000000 0.156E-07
9 -154.1211197311 0.000000 0.479E-09 -153.9996250449 0.000000 0.128E-08
10 -154.1211197320 0.000000 0.355E-10 -153.9996250476 0.000000 0.130E-09
11 -154.1211197321 0.000000 0.345E-11 -153.9996250478 0.000000 0.234E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.907940 GB ] [ VIRT MEM : 11.543011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 978.125073 s ] [ CPU TIME: 67407.441593 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.398613 GB ] [ VIRT MEM : 9.826691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 978.316516 s ] [ CPU TIME: 67414.729503 s ] <<<<< ..
* Energy of state 1 -154.1211197321126
* S^2 of state 1 0.1686915632597878E-11
* Energy of state 2 -153.9996250478330
* S^2 of state 2 0.5218057718039158E-09
* Saved determinants 1534660
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9569207 1.045019
# Total weight 0.9569207 2.193760
.. >>>>> [ RES MEM : 2.968048 GB ] [ VIRT MEM : 9.295799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1001.821185 s ] [ CPU TIME: 67725.459895 s ] <<<<< ..
* Number of generators 1499658
.. >>>>> [ RES MEM : 2.968048 GB ] [ VIRT MEM : 9.295799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1001.824878 s ] [ CPU TIME: 67725.726820 s ] <<<<< ..
* Number of selectors 1499658
* Number of comb teeth 100
* pt2_n_tasks_max 150
* PT2 Energy denominator -154.1211197321126
* PT2 Energy denominator -153.9996250478330
.. >>>>> [ RES MEM : 3.501087 GB ] [ VIRT MEM : 9.825470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1003.141798 s ] [ CPU TIME: 67799.901842 s ] <<<<< ..
* Number of generators 395454
.. >>>>> [ RES MEM : 3.501087 GB ] [ VIRT MEM : 9.825470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1003.143009 s ] [ CPU TIME: 67799.989466 s ] <<<<< ..
* Number of selectors 395454
* Number of comb teeth 100
* pt2_n_tasks_max 40
* Number of tasks 463177
* Number of fragmented tasks 9485
* Number of threads for PT2 72
* Memory (Gb) 9.511382887437939
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1945617206 0.125E-02 0.3923898729 0.0149781055 26.6724
4 -154.1945796598 0.860E-03 0.3942117127 0.0149205952 32.8294
5 -154.1945279768 0.652E-03 0.3942633691 0.0148795552 37.5824
6 -154.1944086686 0.621E-03 0.3933743594 0.0148547411 39.7024
7 -154.1939727283 0.679E-03 0.3903201573 0.0147870446 43.0463
8 -154.1944956783 0.797E-03 0.3939884887 0.0148624660 47.3844
9 -154.1943461252 0.706E-03 0.3930869617 0.0148395251 50.8224
10 -154.1943398837 0.629E-03 0.3934494739 0.0148301700 55.5783
14 -154.1938136404 0.437E-03 0.3887131830 0.0147912821 59.9604
15 -154.1941238902 0.514E-03 0.3909593987 0.0148313650 62.2984
18 -154.1941296518 0.466E-03 0.3907972508 0.0148381459 64.3523
19 -154.1940993285 0.441E-03 0.3903868877 0.0148404160 66.9179
20 -154.1941550467 0.422E-03 0.3907352132 0.0148513126 69.0904
22 -154.1941125208 0.369E-03 0.3903751479 0.0148447668 72.5714
23 -154.1940898897 0.353E-03 0.3901290429 0.0148441699 74.6900
25 -154.1940426918 0.333E-03 0.3898343575 0.0148399828 78.6554
27 -154.1940296133 0.319E-03 0.3896171749 0.0148391001 81.0244
28 -154.1939872803 0.311E-03 0.3893011010 0.0148324962 84.6264
30 -154.1940544472 0.300E-03 0.3895897604 0.0148476598 87.0534
31 -154.1940660102 0.286E-03 0.3896745199 0.0148509672 90.3854
32 -154.1941514683 0.290E-03 0.3902090447 0.0148635730 94.0597
33 -154.1941155902 0.284E-03 0.3899188496 0.0148595548 96.2774
34 -154.1940849510 0.291E-03 0.3897201836 0.0148567825 100.0634
37 -154.1942185636 0.258E-03 0.3904159093 0.0148836295 101.4362
39 -154.1942333737 0.248E-03 0.3901831348 0.0148978099 104.0692
42 -154.1941848260 0.235E-03 0.3898880411 0.0148906230 105.3034
43 -154.1941623278 0.231E-03 0.3896909472 0.0148873499 108.0122
44 -154.1941582859 0.225E-03 0.3895004956 0.0148917343 110.7104
45 -154.1941554064 0.218E-03 0.3895211363 0.0148898811 112.2824
47 -154.1941795301 0.209E-03 0.3897933249 0.0148897292 113.8897
48 -154.1942290278 0.201E-03 0.3901828730 0.0148950320 117.0536
50 -154.1942067152 0.191E-03 0.3902178339 0.0148855286 120.3904
52 -154.1942561047 0.188E-03 0.3907099555 0.0148880555 122.6026
54 -154.1942487343 0.169E-03 0.3906518800 0.0148868846 123.7503
58 -154.1943858630 0.166E-03 0.3918595557 0.0149017536 125.7924
61 -154.1943641446 0.161E-03 0.3916815246 0.0148964581 127.7329
62 -154.1943859811 0.160E-03 0.3916778920 0.0149046647 129.0804
63 -154.1943744611 0.158E-03 0.3915966299 0.0149030640 131.5974
68 -154.1942804081 0.152E-03 0.3909686304 0.0148863931 132.8024
71 -154.1942389332 0.150E-03 0.3907263811 0.0148789341 136.6277
74 -154.1942292344 0.146E-03 0.3907649737 0.0148744937 140.6614
75 -154.1942457097 0.144E-03 0.3908675477 0.0148765396 142.1252
80 -154.1942062362 0.147E-03 0.3906863120 0.0148659084 143.6454
82 -154.1942160125 0.144E-03 0.3908074908 0.0148660522 146.6768
85 -154.1942440232 0.141E-03 0.3911505802 0.0148672658 148.4666
89 -154.1942651897 0.131E-03 0.3912614429 0.0148739171 150.4812
91 -154.1942614222 0.133E-03 0.3912787768 0.0148712999 151.8391
96 -154.1942516456 0.127E-03 0.3912584840 0.0148693325 155.9548
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.292095 GB ] [ VIRT MEM : 10.996750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1162.074445 s ] [ CPU TIME: 79014.840329 s ] <<<<< ..
* Number of generators 1105788
.. >>>>> [ RES MEM : 4.292095 GB ] [ VIRT MEM : 10.996750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1162.077156 s ] [ CPU TIME: 79015.034915 s ] <<<<< ..
* Number of selectors 1105788
* Number of comb teeth 100
* pt2_n_tasks_max 111
* Number of tasks 1346034
* Number of fragmented tasks 18210
* Number of threads for PT2 72
* Memory (Gb) 9.549224915951491
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0723536101 0.837E-03 0.3862748024 0.0149036054 100.6793
4 -154.0727130034 0.699E-03 0.3889531939 0.0149495089 110.5420
5 -154.0734456325 0.925E-03 0.3937529523 0.0150669251 112.8028
7 -154.0737503957 0.710E-03 0.3956487988 0.0151123742 124.2494
8 -154.0735116956 0.719E-03 0.3934731117 0.0151060164 130.7098
9 -154.0734264247 0.637E-03 0.3931144874 0.0150933939 150.3638
12 -154.0733824439 0.659E-03 0.3928405557 0.0150971166 159.7949
13 -154.0735929247 0.642E-03 0.3945397381 0.0151152118 164.2237
14 -154.0735828908 0.566E-03 0.3946598259 0.0151081733 176.9218
15 -154.0734068709 0.555E-03 0.3936127328 0.0150764283 181.4229
18 -154.0731098418 0.520E-03 0.3918036682 0.0150307507 189.6238
19 -154.0732638390 0.516E-03 0.3924160860 0.0150754897 199.6469
21 -154.0730460070 0.488E-03 0.3915613160 0.0150268636 201.1288
22 -154.0729968476 0.468E-03 0.3915278884 0.0150130989 214.7218
24 -154.0730051014 0.433E-03 0.3916749580 0.0150096383 227.7008
25 -154.0729277401 0.431E-03 0.3912503047 0.0149974224 229.8725
27 -154.0727988272 0.424E-03 0.3908804334 0.0149602292 232.8908
28 -154.0728788729 0.417E-03 0.3911451330 0.0149813751 240.6529
29 -154.0728437396 0.404E-03 0.3908343187 0.0149793573 249.9768
30 -154.0728861322 0.392E-03 0.3908776762 0.0149924510 262.7638
32 -154.0728697189 0.367E-03 0.3911278949 0.0149760541 276.6078
34 -154.0730105166 0.375E-03 0.3919921784 0.0150009310 285.9694
36 -154.0731431538 0.366E-03 0.3926130237 0.0150298338 289.5398
37 -154.0731495781 0.356E-03 0.3926359125 0.0150329793 293.2278
38 -154.0732216387 0.341E-03 0.3929474778 0.0150480497 305.8288
41 -154.0732033715 0.323E-03 0.3930576707 0.0150388934 308.1198
42 -154.0732426183 0.318E-03 0.3933315539 0.0150434378 320.5888
43 -154.0731445868 0.326E-03 0.3926894667 0.0150297917 324.1368
47 -154.0730949556 0.309E-03 0.3927050153 0.0150065181 329.9922
48 -154.0730897257 0.302E-03 0.3926561176 0.0150061049 336.0063
49 -154.0730874045 0.296E-03 0.3926867979 0.0150045946 349.5179
54 -154.0732889568 0.280E-03 0.3940590387 0.0150332428 353.9456
55 -154.0732705710 0.276E-03 0.3938677571 0.0150323219 357.5388
58 -154.0732913022 0.263E-03 0.3940259069 0.0150338260 367.1808
61 -154.0733098851 0.252E-03 0.3940045782 0.0150424181 368.7888
62 -154.0733444654 0.251E-03 0.3941199391 0.0150511915 373.4717
63 -154.0733759631 0.249E-03 0.3944342443 0.0150540842 381.2526
67 -154.0732248055 0.240E-03 0.3935645013 0.0150294543 396.6068
71 -154.0732583526 0.227E-03 0.3937241076 0.0150347232 403.0098
74 -154.0732333501 0.212E-03 0.3935538405 0.0150324596 417.4419
78 -154.0732377692 0.208E-03 0.3937050489 0.0150296306 421.3458
80 -154.0732298858 0.207E-03 0.3935631493 0.0150310495 435.8548
86 -154.0733313808 0.192E-03 0.3941676045 0.0150474855 457.5298
91 -154.0733458491 0.182E-03 0.3943308809 0.0150475116 460.3189
97 -154.0733554458 0.173E-03 0.3945403010 0.0150420057 472.9318
103 -154.0734237987 0.168E-03 0.3949168482 0.0150537782 480.2674
105 -154.0734216113 0.165E-03 0.3947758647 0.0150569305 483.2297
110 -154.0734031960 0.160E-03 0.3947548843 0.0150514013 487.8196
111 -154.0734000248 0.158E-03 0.3947921338 0.0150496395 499.3851
120 -154.0734468627 0.153E-03 0.3950051880 0.0150582794 510.8852
123 -154.0734988639 0.153E-03 0.3952976204 0.0150687507 525.9976
124 -154.0734989323 0.151E-03 0.3953750176 0.0150661288 528.0149
125 -154.0734895944 0.150E-03 0.3952653917 0.0150659820 529.6639
126 -154.0734634531 0.151E-03 0.3950987744 0.0150623671 531.9208
134 -154.0735069548 0.149E-03 0.3953092552 0.0150713618 541.1497
137 -154.0735233759 0.147E-03 0.3953941094 0.0150743247 549.4298
138 -154.0735364526 0.146E-03 0.3954662341 0.0150768126 557.4299
142 -154.0735205831 0.143E-03 0.3952524434 0.0150780251 560.9559
144 -154.0734617421 0.142E-03 0.3949353102 0.0150672087 566.3715
145 -154.0734565076 0.141E-03 0.3949124983 0.0150661465 568.4218
146 -154.0734680933 0.141E-03 0.3950219528 0.0150674662 579.4509
149 -154.0734933882 0.144E-03 0.3952710092 0.0150691225 580.8106
153 -154.0734374731 0.138E-03 0.3948414572 0.0150631109 588.4567
156 -154.0734428770 0.136E-03 0.3948229188 0.0150647067 602.9748
========== ================= =========== =============== =============== =================
n_d = 2170336
Using pt2-matching weight in selection
# PT2 weight 0.9569207 1.045019
# Total weight 0.9569207 2.193760
.. >>>>> [ RES MEM : 4.525024 GB ] [ VIRT MEM : 10.967148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1771.527096 s ] [ CPU TIME: 122010.905019 s ] <<<<< ..
* Number of generators 1499658
.. >>>>> [ RES MEM : 4.525024 GB ] [ VIRT MEM : 10.967148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1771.530745 s ] [ CPU TIME: 122011.167733 s ] <<<<< ..
* Number of selectors 1499658
* Number of comb teeth 100
* pt2_n_tasks_max 150
Using pt2-matching weight in selection
# PT2 weight 0.9626271 1.038824
# Total weight 0.9626271 2.180756
* Correlation ratio 0.8682514905935635
Summary at N_det = 1534660
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12111973 -153.99962505
# Excit. (au) 0.00000000 0.12149468
# Excit. (eV) 0.00000000 3.30604004
# PT2 -0.07313191 0.00012716 -0.07380012 0.00013381
# rPT2 -0.07206042 0.00012529 -0.07270497 0.00013182
#
# E+PT2 -154.19425165 0.00012716 -154.07342516 0.00013381
# E+rPT2 -154.19318016 0.00012529 -154.07233002 0.00013182
# Excit. (au) 0.00000000 0.00017983 0.12082648 0.00018459
# Excit. (eV) 0.00000000 0.00489333 3.28785733 0.00502296
# ============ ============================= =============================
N_det = 1534660
N_states = 2
N_sop = 105633
* State 1
< S^2 > = 1.686915632597878E-012
E = -154.121119732113
Variance = 0.391258483964310
PT norm = 0.121939872568231
PT2 = -7.313191352205750E-002
rPT2 = -7.206042312888131E-002
E+PT2 = -154.194251645635 +/- 1.271565655819783E-004
E+rPT2 = -154.193180155241 +/- 1.252935343567763E-004
* State 2
< S^2 > = 5.218057718039158E-010
E = -153.999625047833
Variance = 0.394680850530093
PT norm = 0.122730708267550
PT2 = -7.380011574019105E-002
rPT2 = -7.270497332302808E-002
E+PT2 = -154.073425163573 +/- 1.338090178922976E-004
E+rPT2 = -154.072330021156 +/- 1.318233850809798E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.121494684279639 3.30604004374376
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.120826482061506 3.28785732814952
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.120850134085487 3.28850093275543
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.876648360333
Vee = 148.846787482724
Vecp = 0.000000000000000E+000
T = 154.070169365455
State 2
---------
Vnn = 98.8385717800406
Ven = -554.999346541634
Vee = 148.223256258605
Vecp = 0.000000000000000E+000
T = 153.937893455155
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0765 -154.22856433
-0.0871 -154.21642392
-0.1235 -154.20843259
-0.1789 -154.20595028
-0.2479 -154.20476451
-0.3145 -154.20389486
-0.3768 -154.20274124
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0771 -154.11588304 0.11268129 3.06621517
-0.0873 -154.10660631 0.10981762 2.98829068
-0.1250 -154.09232188 0.11611072 3.15953484
-0.1886 -154.08607519 0.11987509 3.26196867
-0.2583 -154.08390673 0.12085779 3.28870914
-0.3212 -154.08237841 0.12151645 3.30663234
-0.3731 -154.08129528 0.12144596 3.30471422
=========== =================== =================== ===================
* Number of unique beta determinants 358850
* Number of unique alpha determinants 358850
.. >>>>> [ RES MEM : 4.121246 GB ] [ VIRT MEM : 10.937756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1868.920797 s ] [ CPU TIME: 128778.688037 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3705019
* Number of threads for diagonalization 72
* Memory(Gb) 5.973831769078970
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1211197381 0.000000 0.154E-02 -153.9996250486 0.000000 0.103E-02
2 -154.1269183107 0.000000 0.377E-03 -154.0034621648 0.000000 0.121E-03
3 -154.1272177140 0.000000 0.890E-04 -154.0035445209 0.000000 0.194E-04
4 -154.1273921071 0.000000 0.373E-04 -154.0035831092 0.000000 0.103E-04
5 -154.1274769064 0.000000 0.588E-05 -154.0036079870 0.000000 0.148E-05
6 -154.1274936507 0.000000 0.224E-05 -154.0036120295 0.000000 0.332E-06
7 -154.1274987637 0.000000 0.399E-06 -154.0036128496 0.000000 0.726E-07
8 -154.1274996165 0.000000 0.705E-07 -154.0036129698 0.000000 0.881E-08
9 -154.1274997683 0.000000 0.817E-08 -154.0036129922 0.000000 0.211E-08
10 -154.1274997870 0.000000 0.612E-09 -154.0036129957 0.000000 0.250E-09
11 -154.1274997884 0.000000 0.495E-10 -154.0036129962 0.000000 0.794E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 8.535069 GB ] [ VIRT MEM : 15.847088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2905.898798 s ] [ CPU TIME: 200299.453146 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.891418 GB ] [ VIRT MEM : 11.704987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2906.281415 s ] [ CPU TIME: 200306.233013 s ] <<<<< ..
* Energy of state 1 -154.1274997884184
* S^2 of state 1 0.1316212328646501E-10
* Energy of state 2 -154.0036129961615
* S^2 of state 2 0.3282081469500232E-08
* Saved determinants 3705019
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9626271 1.038824
# Total weight 0.9626271 2.173783
.. >>>>> [ RES MEM : 4.236805 GB ] [ VIRT MEM : 11.051422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2962.462855 s ] [ CPU TIME: 200950.999962 s ] <<<<< ..
* Number of generators 3589950
.. >>>>> [ RES MEM : 4.236805 GB ] [ VIRT MEM : 11.051422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2962.470922 s ] [ CPU TIME: 200951.579767 s ] <<<<< ..
* Number of selectors 3589950
* Number of comb teeth 100
* pt2_n_tasks_max 359
* PT2 Energy denominator -154.1274997884184
* PT2 Energy denominator -154.0036129961615
.. >>>>> [ RES MEM : 5.506649 GB ] [ VIRT MEM : 12.330086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2965.706440 s ] [ CPU TIME: 201098.523306 s ] <<<<< ..
* Number of generators 1198030
.. >>>>> [ RES MEM : 5.506649 GB ] [ VIRT MEM : 12.330086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2965.709178 s ] [ CPU TIME: 201098.525976 s ] <<<<< ..
* Number of selectors 1198030
* Number of comb teeth 100
* pt2_n_tasks_max 120
* Number of tasks 1357242
* Number of fragmented tasks 10198
* Number of threads for PT2 72
* Memory (Gb) 10.01149962134659
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1964934098 0.885E-03 0.3771218776 0.0137018386 116.1448
4 -154.1970673128 0.777E-03 0.3800507739 0.0138220562 133.7809
5 -154.1964607074 0.831E-03 0.3773256780 0.0136744186 141.0068
6 -154.1970423848 0.907E-03 0.3813280562 0.0137650455 150.6869
7 -154.1972399863 0.787E-03 0.3815571606 0.0138335393 172.6118
8 -154.1973703291 0.697E-03 0.3809511862 0.0138975136 181.4439
9 -154.1975665919 0.608E-03 0.3826174307 0.0139210585 195.1478
11 -154.1976010695 0.492E-03 0.3826830622 0.0139325427 214.2954
12 -154.1974998772 0.460E-03 0.3823445149 0.0139039251 226.9359
14 -154.1972456635 0.408E-03 0.3811755403 0.0138423963 231.7983
15 -154.1972151705 0.381E-03 0.3811245729 0.0138296824 239.1880
18 -154.1971214415 0.348E-03 0.3808027816 0.0138081876 244.0390
19 -154.1967720934 0.406E-03 0.3789912136 0.0137350508 257.3281
20 -154.1967722672 0.385E-03 0.3787915525 0.0137391051 271.3639
22 -154.1965572624 0.418E-03 0.3772889686 0.0137059474 275.7149
23 -154.1965369864 0.399E-03 0.3766526824 0.0137189090 283.4225
25 -154.1964467651 0.373E-03 0.3761572653 0.0137008788 292.1739
27 -154.1966007081 0.336E-03 0.3771933130 0.0137241794 298.7267
28 -154.1966240829 0.325E-03 0.3771993717 0.0137322068 311.4819
29 -154.1965462673 0.323E-03 0.3766623547 0.0137214692 333.5042
32 -154.1967132861 0.293E-03 0.3774959634 0.0137541636 343.0269
34 -154.1967887837 0.282E-03 0.3779163698 0.0137679533 370.4772
36 -154.1969033094 0.269E-03 0.3788552518 0.0137805331 372.5808
40 -154.1967662492 0.265E-03 0.3777692348 0.0137657695 377.4477
41 -154.1966604634 0.279E-03 0.3771724855 0.0137457419 382.3359
42 -154.1966977805 0.271E-03 0.3772771155 0.0137558196 399.6109
43 -154.1966817839 0.265E-03 0.3770679889 0.0137558920 404.8586
47 -154.1966816836 0.250E-03 0.3772039440 0.0137509292 427.3273
52 -154.1965634728 0.239E-03 0.3762797279 0.0137338802 433.0720
54 -154.1965330992 0.232E-03 0.3760742497 0.0137280999 436.4882
58 -154.1965134367 0.217E-03 0.3759821908 0.0137248406 445.6862
63 -154.1965080744 0.204E-03 0.3757814143 0.0137276370 461.5619
69 -154.1964732386 0.187E-03 0.3757618994 0.0137173002 464.2576
71 -154.1964883393 0.182E-03 0.3757921445 0.0137219085 478.7549
73 -154.1964813224 0.181E-03 0.3757756917 0.0137194899 481.7358
74 -154.1964980501 0.179E-03 0.3759330220 0.0137207780 494.5356
80 -154.1965098972 0.176E-03 0.3759167508 0.0137267204 504.6400
82 -154.1965636260 0.171E-03 0.3763694613 0.0137320352 506.1369
84 -154.1965783207 0.167E-03 0.3763488369 0.0137374748 507.6209
85 -154.1965995476 0.167E-03 0.3764969675 0.0137407272 516.2209
87 -154.1965779429 0.164E-03 0.3762865454 0.0137392304 523.5299
96 -154.1965984316 0.155E-03 0.3764904042 0.0137404542 536.4860
98 -154.1966017953 0.152E-03 0.3764776474 0.0137423847 543.0078
103 -154.1965926807 0.154E-03 0.3763891550 0.0137424854 568.4072
117 -154.1966248675 0.147E-03 0.3766152302 0.0137469218 578.3429
122 -154.1965989083 0.144E-03 0.3765377522 0.0137400872 583.6964
124 -154.1966166329 0.143E-03 0.3767169328 0.0137410310 586.6079
126 -154.1965917262 0.142E-03 0.3764871310 0.0137394916 615.1360
146 -154.1965245300 0.128E-03 0.3759529431 0.0137316092 633.1628
147 -154.1965397088 0.128E-03 0.3760104638 0.0137351499 637.7389
155 -154.1965293418 0.119E-03 0.3760858256 0.0137288793 639.6853
161 -154.1965112466 0.119E-03 0.3760243243 0.0137248403 640.8150
162 -154.1965393597 0.118E-03 0.3762098671 0.0137295297 654.1477
163 -154.1965286297 0.118E-03 0.3761597667 0.0137272996 659.0228
172 -154.1964900138 0.112E-03 0.3759649717 0.0137205150 675.7459
177 -154.1964795729 0.110E-03 0.3759880709 0.0137169187 677.1956
182 -154.1964884864 0.109E-03 0.3759621472 0.0137212431 682.4164
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.743263 GB ] [ VIRT MEM : 13.637058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3655.492040 s ] [ CPU TIME: 249730.904133 s ] <<<<< ..
* Number of generators 2396665
.. >>>>> [ RES MEM : 5.743263 GB ] [ VIRT MEM : 13.637058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3655.497260 s ] [ CPU TIME: 249730.909283 s ] <<<<< ..
* Number of selectors 2396665
* Number of comb teeth 100
* pt2_n_tasks_max 240
* Number of tasks 2835839
* Number of fragmented tasks 19091
* Number of threads for PT2 72
* Memory (Gb) 10.07536259498447
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0748209401 0.194E-02 0.3863378170 0.0142180553 254.0106
5 -154.0752889933 0.117E-02 0.3870351784 0.0143842245 306.3723
7 -154.0743815588 0.100E-02 0.3808262582 0.0142874000 355.9442
8 -154.0741334994 0.899E-03 0.3803145139 0.0142160343 391.9940
9 -154.0739050806 0.826E-03 0.3784213747 0.0141893610 408.0653
11 -154.0742393209 0.713E-03 0.3803281464 0.0142573394 411.7559
12 -154.0745002542 0.702E-03 0.3813820625 0.0143181797 454.0327
13 -154.0745046753 0.645E-03 0.3819293450 0.0142948637 477.4393
14 -154.0744238367 0.602E-03 0.3813318229 0.0142892773 495.6167
17 -154.0742439947 0.503E-03 0.3810315799 0.0142391398 499.0078
18 -154.0742711486 0.468E-03 0.3810023042 0.0142451460 570.8563
20 -154.0740736704 0.445E-03 0.3798003239 0.0142087316 578.4069
22 -154.0740054539 0.410E-03 0.3794737403 0.0141895328 587.7073
24 -154.0739181213 0.382E-03 0.3790895871 0.0141756206 621.0483
25 -154.0738539660 0.372E-03 0.3786043654 0.0141665227 623.3203
27 -154.0739892161 0.373E-03 0.3797691787 0.0141770276 671.4921
28 -154.0740688218 0.348E-03 0.3802754006 0.0141851547 684.9908
29 -154.0740960954 0.337E-03 0.3808952330 0.0141790439 715.0599
30 -154.0741243272 0.327E-03 0.3812264683 0.0141798000 735.2196
32 -154.0741986509 0.316E-03 0.3815812335 0.0141916882 760.8909
33 -154.0742047442 0.305E-03 0.3814792257 0.0141980239 769.8565
34 -154.0742837928 0.306E-03 0.3823022813 0.0141994982 783.3451
35 -154.0742089363 0.307E-03 0.3818399014 0.0141872255 809.2273
36 -154.0741281666 0.309E-03 0.3813985708 0.0141716272 838.5143
41 -154.0741547366 0.285E-03 0.3814218596 0.0141817794 853.7224
42 -154.0741631418 0.278E-03 0.3814051672 0.0141865408 868.6033
43 -154.0741380826 0.273E-03 0.3811626532 0.0141859938 896.2113
45 -154.0740702242 0.268E-03 0.3808731631 0.0141687908 912.6704
47 -154.0740241231 0.265E-03 0.3808566972 0.0141507355 930.1368
48 -154.0740147596 0.260E-03 0.3809228471 0.0141459956 936.6547
49 -154.0740194718 0.255E-03 0.3809563869 0.0141459670 967.4094
50 -154.0739787089 0.243E-03 0.3808795202 0.0141340225 1006.0424
55 -154.0741549860 0.246E-03 0.3817977329 0.0141716933 1008.5863
58 -154.0740125097 0.247E-03 0.3807977034 0.0141524536 1047.3053
61 -154.0740421412 0.241E-03 0.3810028342 0.0141568545 1057.7374
63 -154.0740688547 0.228E-03 0.3810754777 0.0141609601 1069.1628
67 -154.0741175817 0.222E-03 0.3813389720 0.0141709388 1091.3785
69 -154.0740896182 0.216E-03 0.3811006837 0.0141685722 1102.5249
71 -154.0740745907 0.214E-03 0.3810346202 0.0141633836 1137.5733
77 -154.0740542156 0.198E-03 0.3808924680 0.0141598920 1171.4853
80 -154.0740475295 0.190E-03 0.3808444601 0.0141595445 1207.5939
84 -154.0740397727 0.183E-03 0.3806445018 0.0141630448 1237.8905
91 -154.0740519683 0.175E-03 0.3806464483 0.0141656084 1263.8291
93 -154.0740478407 0.171E-03 0.3806306683 0.0141642222 1265.2328
97 -154.0740055053 0.169E-03 0.3803893610 0.0141582132 1322.9452
104 -154.0739808741 0.170E-03 0.3802548665 0.0141544437 1330.6383
109 -154.0739557874 0.170E-03 0.3801163052 0.0141494103 1338.3884
110 -154.0739534981 0.169E-03 0.3800829376 0.0141492620 1342.6873
113 -154.0739821047 0.168E-03 0.3803525178 0.0141524439 1352.0333
114 -154.0739787596 0.167E-03 0.3803025311 0.0141525935 1370.3202
118 -154.0739771000 0.164E-03 0.3803662487 0.0141480915 1383.5288
120 -154.0739564800 0.163E-03 0.3802733514 0.0141431792 1427.0923
126 -154.0739396005 0.158E-03 0.3802733607 0.0141368873 1434.4745
131 -154.0739102652 0.156E-03 0.3800673074 0.0141324222 1493.2603
141 -154.0740203838 0.148E-03 0.3808033828 0.0141502626 1535.1414
148 -154.0740044059 0.142E-03 0.3806261864 0.0141514094 1579.3824
152 -154.0740179805 0.140E-03 0.3807470582 0.0141524886 1582.8950
153 -154.0740119402 0.139E-03 0.3807542300 0.0141502655 1591.8361
168 -154.0740482849 0.130E-03 0.3809018241 0.0141581499 1601.4787
169 -154.0740361881 0.129E-03 0.3808477191 0.0141558970 1602.9003
170 -154.0740229842 0.127E-03 0.3807679836 0.0141537962 1612.8603
172 -154.0740429412 0.128E-03 0.3809342483 0.0141558759 1617.6337
174 -154.0740309784 0.127E-03 0.3809207802 0.0141524645 1646.9983
========== ================= =========== =============== =============== =================
n_d = 5239688
Using pt2-matching weight in selection
# PT2 weight 0.9626271 1.038824
# Total weight 0.9626271 2.173783
.. >>>>> [ RES MEM : 6.004982 GB ] [ VIRT MEM : 12.910706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5316.354290 s ] [ CPU TIME: 366001.040573 s ] <<<<< ..
* Number of generators 3589950
.. >>>>> [ RES MEM : 6.004982 GB ] [ VIRT MEM : 12.910706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5316.362189 s ] [ CPU TIME: 366001.048401 s ] <<<<< ..
* Number of selectors 3589950
* Number of comb teeth 100
* pt2_n_tasks_max 359
Using pt2-matching weight in selection
# PT2 weight 0.9299355 1.075343
# Total weight 0.9299355 2.250201
* Correlation ratio 0.8760998553396733
Summary at N_det = 3705019
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12749979 -154.00361300
# Excit. (au) 0.00000000 0.12388679
# Excit. (eV) 0.00000000 3.37113264
# PT2 -0.06899692 0.00010491 -0.07041671 0.00012638
# rPT2 -0.06806293 0.00010349 -0.06943408 0.00012462
#
# E+PT2 -154.19649670 0.00010491 -154.07402971 0.00012638
# E+rPT2 -154.19556271 0.00010349 -154.07304707 0.00012462
# Excit. (au) 0.00000000 0.00014836 0.12246699 0.00016425
# Excit. (eV) 0.00000000 0.00403715 3.33249794 0.00446954
# ============ ============================= =============================
N_det = 3705019
N_states = 2
N_sop = 190442
* State 1
< S^2 > = 1.316212328646501E-011
E = -154.127499788418
Variance = 0.376018611588424
PT norm = 0.117142934101872
PT2 = -6.899691627348377E-002
rPT2 = -6.806292503015368E-002
E+PT2 = -154.196496704692 +/- 1.049080756283756E-004
E+rPT2 = -154.195562713449 +/- 1.034879654367384E-004
* State 2
< S^2 > = 3.282081469500232E-009
E = -154.003612996161
Variance = 0.380917500797367
PT norm = 0.118962514365537
PT2 = -7.041671469799698E-002
rPT2 = -6.943407808245637E-002
E+PT2 = -154.074029710859 +/- 1.263848942995703E-004
E+rPT2 = -154.073047074244 +/- 1.246212444996242E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.123886792256997 3.37113264272446
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.122466993832483 3.33249794464433
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.122515639204693 3.33382165316228
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.890035509516
Vee = 148.838157723437
Vecp = 0.000000000000000E+000
T = 154.085806217620
State 2
---------
Vnn = 98.8385717800406
Ven = -555.079127945929
Vee = 148.278985762798
Vecp = 0.000000000000000E+000
T = 153.957957406929
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0721 -154.23612906
-0.0765 -154.23221654
-0.0871 -154.22085937
-0.1235 -154.21065305
-0.1789 -154.20745536
-0.2479 -154.20598490
-0.3145 -154.20500725
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0727 -154.08826857 0.14786049 4.02349034
-0.0771 -154.10428075 0.12793579 3.48131163
-0.0873 -154.10459723 0.11626214 3.16365523
-0.1250 -154.09322666 0.11742639 3.19533602
-0.1886 -154.08716267 0.12029269 3.27333218
-0.2583 -154.08494739 0.12103751 3.29359974
-0.3212 -154.08343560 0.12157165 3.30813438
=========== =================== =================== ===================
* Number of unique beta determinants 803855
* Number of unique alpha determinants 803855
.. >>>>> [ RES MEM : 6.475056 GB ] [ VIRT MEM : 14.150826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5749.266122 s ] [ CPU TIME: 395939.594370 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 8944769
* Number of threads for diagonalization 72
* Memory(Gb) 14.23741959035397
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1274997898 0.000000 0.995E-03 -154.0036129964 0.000000 0.728E-03
2 -154.1314334667 0.000000 0.137E-03 -154.0065722813 0.000000 0.547E-04
3 -154.1315444382 0.000000 0.246E-04 -154.0066109724 0.000000 0.506E-05
4 -154.1315937826 0.000000 0.103E-04 -154.0066179582 0.000000 0.301E-06
5 -154.1316199052 0.000000 0.309E-05 -154.0066186605 0.000000 0.676E-07
6 -154.1316277379 0.000000 0.101E-05 -154.0066187776 0.000000 0.693E-08
7 -154.1316306395 0.000000 0.255E-06 -154.0066187939 0.000000 0.125E-08
8 -154.1316311000 0.000000 0.564E-07 -154.0066187962 0.000000 0.180E-09
9 -154.1316312205 0.000000 0.121E-07 -154.0066187962 0.000000 0.390E-09
10 -154.1316312475 0.000000 0.124E-08 -154.0066187960 0.000000 0.115E-09
11 -154.1316312505 0.000000 0.118E-09 -154.0066187961 0.000000 0.225E-10
12 -154.1316312507 0.000000 0.103E-10 -154.0066187962 0.000000 0.235E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 16.674110 GB ] [ VIRT MEM : 25.150883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10907.910729 s ] [ CPU TIME: 750461.617881 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.210892 GB ] [ VIRT MEM : 14.886707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10908.849513 s ] [ CPU TIME: 750468.968668 s ] <<<<< ..
* Energy of state 1 -154.1316312507363
* S^2 of state 1 0.3658685839355927E-11
* Energy of state 2 -154.0066187961679
* S^2 of state 2 0.1626611612750775E-10
* Saved determinants 8944769
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9299355 1.075343
# Total weight 0.9299355 2.232889
.. >>>>> [ RES MEM : 6.637070 GB ] [ VIRT MEM : 14.306587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11044.611899 s ] [ CPU TIME: 751912.266668 s ] <<<<< ..
* Number of generators 8574023
.. >>>>> [ RES MEM : 6.637070 GB ] [ VIRT MEM : 14.306587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11044.630557 s ] [ CPU TIME: 751913.588813 s ] <<<<< ..
* Number of selectors 8574023
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1316312507363
* PT2 Energy denominator -154.0066187961679
.. >>>>> [ RES MEM : 9.618389 GB ] [ VIRT MEM : 17.301720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11052.409078 s ] [ CPU TIME: 752215.470944 s ] <<<<< ..
* Number of generators 2545773
.. >>>>> [ RES MEM : 9.618389 GB ] [ VIRT MEM : 17.301720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11052.414592 s ] [ CPU TIME: 752215.476392 s ] <<<<< ..
* Number of selectors 2545773
* Number of comb teeth 100
* pt2_n_tasks_max 255
* Number of tasks 2846051
* Number of fragmented tasks 10717
* Number of threads for PT2 72
* Memory (Gb) 11.18750447671860
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1975662933 0.139E-02 0.3699408596 0.0127642770 300.2702
4 -154.1979591475 0.118E-02 0.3706312884 0.0128695480 372.0812
6 -154.1977510221 0.832E-03 0.3679329445 0.0128655254 481.2441
7 -154.1978882524 0.716E-03 0.3681002332 0.0129056569 498.5212
8 -154.1976653402 0.658E-03 0.3670543265 0.0128541609 527.2338
9 -154.1977648852 0.602E-03 0.3674417802 0.0128728890 589.2882
10 -154.1980010583 0.580E-03 0.3692363506 0.0129066564 593.2751
12 -154.1977227969 0.579E-03 0.3673480923 0.0128628436 627.1623
13 -154.1974198902 0.615E-03 0.3652207797 0.0128179549 646.0701
14 -154.1974800806 0.572E-03 0.3651974315 0.0128431329 680.5252
15 -154.1972924295 0.615E-03 0.3635227570 0.0128268522 713.0510
17 -154.1974622450 0.584E-03 0.3646423240 0.0128545109 717.8067
18 -154.1974906303 0.551E-03 0.3649081986 0.0128567189 762.5492
19 -154.1975517107 0.511E-03 0.3654995302 0.0128639772 781.8309
20 -154.1974181488 0.503E-03 0.3648011000 0.0128400078 813.1091
22 -154.1975192510 0.440E-03 0.3653800085 0.0128604101 866.1162
25 -154.1973716589 0.412E-03 0.3642926244 0.0128389432 885.3551
26 -154.1973216380 0.383E-03 0.3641048491 0.0128264042 886.9304
27 -154.1973110269 0.368E-03 0.3641121936 0.0128229082 913.2862
28 -154.1973864526 0.363E-03 0.3642708553 0.0128443313 960.0528
29 -154.1975441600 0.385E-03 0.3654683312 0.0128655981 987.3782
30 -154.1975603092 0.372E-03 0.3654304266 0.0128721911 1030.8091
32 -154.1974170565 0.375E-03 0.3643056413 0.0128515595 1093.0058
35 -154.1975094151 0.356E-03 0.3644240237 0.0128813613 1116.0831
37 -154.1975622271 0.340E-03 0.3651810262 0.0128777329 1120.5141
38 -154.1975830961 0.328E-03 0.3651395936 0.0128873327 1162.4681
41 -154.1975311609 0.313E-03 0.3649116219 0.0128763318 1187.7752
42 -154.1975499908 0.314E-03 0.3649354903 0.0128821825 1243.3663
43 -154.1975585529 0.308E-03 0.3648965182 0.0128881737 1251.7930
45 -154.1975365846 0.297E-03 0.3646564779 0.0128880589 1290.6661
47 -154.1973153334 0.304E-03 0.3634577049 0.0128425120 1295.0411
50 -154.1973041155 0.286E-03 0.3633272261 0.0128426816 1306.7377
51 -154.1972700648 0.278E-03 0.3629754727 0.0128424122 1341.6082
52 -154.1972766182 0.272E-03 0.3630824559 0.0128421241 1344.6211
53 -154.1972722074 0.267E-03 0.3630749621 0.0128415506 1358.2821
54 -154.1973142027 0.262E-03 0.3633949441 0.0128470803 1367.1791
55 -154.1973577248 0.261E-03 0.3636600313 0.0128541409 1382.0384
58 -154.1972864027 0.255E-03 0.3630923135 0.0128457411 1383.5421
61 -154.1972808050 0.243E-03 0.3628692132 0.0128514327 1400.5682
62 -154.1972898529 0.239E-03 0.3629100374 0.0128542028 1449.2374
63 -154.1972784379 0.236E-03 0.3628096186 0.0128534457 1462.3216
69 -154.1972161449 0.216E-03 0.3624524234 0.0128413719 1468.2081
71 -154.1971991616 0.210E-03 0.3622792330 0.0128409460 1470.0875
74 -154.1971638905 0.206E-03 0.3621639718 0.0128316017 1490.5211
75 -154.1972108936 0.209E-03 0.3624394820 0.0128403278 1501.7034
76 -154.1972084908 0.206E-03 0.3624038823 0.0128408842 1518.0023
80 -154.1972959670 0.201E-03 0.3629345037 0.0128561616 1539.2834
84 -154.1972930696 0.200E-03 0.3629334987 0.0128565269 1579.5189
87 -154.1972860837 0.195E-03 0.3628736135 0.0128551042 1588.0173
91 -154.1972599715 0.193E-03 0.3627567483 0.0128491639 1616.9831
92 -154.1972579305 0.191E-03 0.3627589612 0.0128486427 1623.9841
94 -154.1972927616 0.189E-03 0.3629797562 0.0128541038 1631.4791
96 -154.1973156657 0.190E-03 0.3631130166 0.0128583551 1638.2445
97 -154.1972747315 0.184E-03 0.3629480831 0.0128487903 1644.7711
98 -154.1972676522 0.182E-03 0.3629464349 0.0128465931 1671.5391
104 -154.1973068485 0.180E-03 0.3630542672 0.0128572580 1711.5460
107 -154.1973246375 0.175E-03 0.3631153263 0.0128626470 1732.2752
123 -154.1972933725 0.160E-03 0.3624537308 0.0128718188 1735.4504
124 -154.1972897695 0.159E-03 0.3624518447 0.0128704809 1759.3883
126 -154.1972702159 0.157E-03 0.3623785240 0.0128657082 1779.9607
131 -154.1972006535 0.149E-03 0.3618090821 0.0128578865 1789.4372
134 -154.1972124472 0.149E-03 0.3618589317 0.0128606872 1794.5274
136 -154.1972193639 0.147E-03 0.3618882675 0.0128621180 1799.3543
137 -154.1972325747 0.147E-03 0.3619688656 0.0128644279 1800.3984
138 -154.1972431368 0.148E-03 0.3620287894 0.0128666509 1814.1394
142 -154.1972621035 0.145E-03 0.3621184780 0.0128705491 1839.5688
147 -154.1972516650 0.147E-03 0.3619713326 0.0128712008 1854.7597
149 -154.1972620955 0.145E-03 0.3621008155 0.0128710490 1863.2072
151 -154.1972504975 0.143E-03 0.3620747371 0.0128679591 1876.9566
152 -154.1972509188 0.142E-03 0.3620832642 0.0128682027 1879.5292
154 -154.1972664907 0.142E-03 0.3622421197 0.0128689584 1884.8021
155 -154.1972707052 0.142E-03 0.3622728668 0.0128696659 1888.5432
156 -154.1972934291 0.143E-03 0.3624091971 0.0128734069 1909.6471
158 -154.1973189104 0.142E-03 0.3626540479 0.0128752394 1913.2512
162 -154.1973525945 0.136E-03 0.3629791382 0.0128776002 1924.3578
163 -154.1973764229 0.137E-03 0.3631573795 0.0128807817 1945.8819
165 -154.1974112114 0.139E-03 0.3633739255 0.0128866327 1955.7662
170 -154.1974267253 0.137E-03 0.3635257829 0.0128878876 1961.2215
171 -154.1974280747 0.136E-03 0.3635473427 0.0128878300 1964.3835
173 -154.1974425786 0.136E-03 0.3636840496 0.0128890837 1967.8148
176 -154.1974008892 0.133E-03 0.3633912393 0.0128826290 1984.3453
179 -154.1974068176 0.131E-03 0.3634237846 0.0128840023 1985.6518
180 -154.1974229160 0.131E-03 0.3635139748 0.0128872136 1995.1323
181 -154.1974251798 0.131E-03 0.3635552231 0.0128869231 1999.6022
186 -154.1974173542 0.126E-03 0.3634641436 0.0128869856 2002.5354
190 -154.1974038214 0.124E-03 0.3633832416 0.0128846581 2007.6805
192 -154.1973824925 0.124E-03 0.3632658051 0.0128807897 2010.3607
193 -154.1973787699 0.123E-03 0.3632429654 0.0128800620 2032.1936
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 9.856926 GB ] [ VIRT MEM : 17.004711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13101.650354 s ] [ CPU TIME: 896839.170332 s ] <<<<< ..
* Number of generators 6057966
.. >>>>> [ RES MEM : 9.856926 GB ] [ VIRT MEM : 17.004711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13101.663536 s ] [ CPU TIME: 896839.183425 s ] <<<<< ..
* Number of selectors 6057966
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6679689
* Number of fragmented tasks 19271
* Number of threads for PT2 72
* Memory (Gb) 11.36608293958008
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0744398802 0.110E-02 0.3730812131 0.0134156740 450.3814
4 -154.0744316842 0.844E-03 0.3753562685 0.0133443051 558.8894
5 -154.0744993569 0.634E-03 0.3759345043 0.0133617960 637.0262
6 -154.0753423905 0.102E-02 0.3794552266 0.0135572312 743.5864
7 -154.0752198435 0.885E-03 0.3779247227 0.0135408048 806.9762
8 -154.0751021639 0.771E-03 0.3760963412 0.0135606125 919.6394
9 -154.0750417431 0.672E-03 0.3753276876 0.0135514081 1005.8873
12 -154.0748530279 0.504E-03 0.3741565036 0.0135122633 1104.6374
13 -154.0749703122 0.478E-03 0.3746397272 0.0135411614 1125.3946
14 -154.0749637655 0.442E-03 0.3745163044 0.0135394928 1217.3494
15 -154.0751610983 0.472E-03 0.3761553813 0.0135651467 1267.8824
18 -154.0752191509 0.393E-03 0.3768087714 0.0135651111 1327.6424
19 -154.0750823704 0.400E-03 0.3754495831 0.0135571424 1399.4754
20 -154.0749412966 0.405E-03 0.3745396753 0.0135378451 1472.8099
21 -154.0748561446 0.395E-03 0.3740922058 0.0135201534 1483.5325
22 -154.0746391994 0.461E-03 0.3726405779 0.0134885081 1526.8104
23 -154.0746740096 0.442E-03 0.3728130928 0.0134962983 1548.4197
24 -154.0747848234 0.437E-03 0.3737818359 0.0135064457 1586.5495
26 -154.0747507053 0.399E-03 0.3735651673 0.0135015229 1631.5584
27 -154.0748624898 0.400E-03 0.3739232017 0.0135287967 1687.2994
28 -154.0747812832 0.394E-03 0.3736698038 0.0135094546 1762.4570
29 -154.0748167476 0.382E-03 0.3739004355 0.0135182148 1842.1559
30 -154.0748473052 0.370E-03 0.3736583694 0.0135370072 1894.2570
32 -154.0749609560 0.351E-03 0.3743107832 0.0135594456 1949.1276
33 -154.0749352989 0.341E-03 0.3741903240 0.0135542463 1977.9075
34 -154.0748881668 0.334E-03 0.3739208607 0.0135438345 2067.2105
37 -154.0748488911 0.315E-03 0.3739501787 0.0135302113 2080.9479
38 -154.0748381015 0.307E-03 0.3740040983 0.0135247292 2097.6724
41 -154.0748003701 0.285E-03 0.3735310852 0.0135272817 2187.6945
42 -154.0747560246 0.282E-03 0.3733253084 0.0135169476 2300.6096
43 -154.0747144406 0.279E-03 0.3729541835 0.0135135077 2317.1746
45 -154.0746787497 0.269E-03 0.3727760475 0.0135063488 2323.2704
47 -154.0746147540 0.269E-03 0.3724340666 0.0134912469 2397.2717
48 -154.0746506167 0.266E-03 0.3724187583 0.0135054539 2407.5784
49 -154.0746274266 0.261E-03 0.3722200541 0.0135033514 2453.8465
50 -154.0747224224 0.265E-03 0.3727377424 0.0135205623 2459.8118
51 -154.0747377691 0.260E-03 0.3727987562 0.0135230149 2480.5443
52 -154.0746950116 0.259E-03 0.3724477009 0.0135194390 2557.5239
58 -154.0747432948 0.232E-03 0.3726668935 0.0135340458 2619.0287
61 -154.0746539614 0.228E-03 0.3720052053 0.0135212363 2656.7579
63 -154.0745998234 0.224E-03 0.3716135492 0.0135137524 2739.8735
68 -154.0745849620 0.223E-03 0.3717856979 0.0135044102 2787.1577
71 -154.0745602477 0.216E-03 0.3715410478 0.0135035617 2840.4614
74 -154.0744524619 0.215E-03 0.3706861073 0.0134924789 2899.3041
76 -154.0743864924 0.217E-03 0.3702412590 0.0134838353 2911.9279
77 -154.0743617058 0.216E-03 0.3700461452 0.0134804410 2922.3285
80 -154.0743663077 0.219E-03 0.3703352618 0.0134740685 2983.3561
82 -154.0743250642 0.212E-03 0.3699564791 0.0134719164 3020.1014
84 -154.0743455774 0.208E-03 0.3700845688 0.0134753610 3048.8721
85 -154.0743679515 0.207E-03 0.3702894208 0.0134770836 3055.6610
86 -154.0743929805 0.206E-03 0.3704160867 0.0134822069 3073.0722
87 -154.0744268683 0.207E-03 0.3706269275 0.0134879117 3088.2875
90 -154.0743839820 0.204E-03 0.3702643338 0.0134832954 3100.3866
91 -154.0743850876 0.202E-03 0.3702689387 0.0134830783 3134.1582
92 -154.0743900075 0.200E-03 0.3702428367 0.0134857179 3179.5424
94 -154.0743746139 0.197E-03 0.3702024508 0.0134810527 3186.2892
96 -154.0744496879 0.201E-03 0.3707194071 0.0134918149 3200.7754
97 -154.0744396063 0.200E-03 0.3706290194 0.0134906902 3226.6759
101 -154.0744236042 0.196E-03 0.3703924517 0.0134920059 3230.6453
103 -154.0744102792 0.193E-03 0.3702968849 0.0134891009 3283.5862
104 -154.0744087227 0.197E-03 0.3702430044 0.0134902403 3294.3374
105 -154.0744031125 0.195E-03 0.3701854590 0.0134902266 3329.3612
109 -154.0744150190 0.190E-03 0.3703504538 0.0134894236 3344.7574
111 -154.0743960690 0.188E-03 0.3702351998 0.0134858533 3380.9604
113 -154.0743975941 0.185E-03 0.3702035040 0.0134873066 3415.9867
115 -154.0743860464 0.182E-03 0.3700484167 0.0134881143 3454.8428
120 -154.0744048530 0.177E-03 0.3701178178 0.0134923488 3491.4832
122 -154.0743670458 0.177E-03 0.3698819850 0.0134856179 3545.7430
124 -154.0743850610 0.178E-03 0.3699952048 0.0134888028 3563.5634
125 -154.0743942547 0.176E-03 0.3700390636 0.0134906395 3598.4124
128 -154.0744310365 0.174E-03 0.3701153266 0.0135022732 3630.2458
131 -154.0744414390 0.173E-03 0.3701447776 0.0135047316 3686.0020
136 -154.0744624671 0.167E-03 0.3702979853 0.0135074495 3687.8054
137 -154.0744219951 0.168E-03 0.3700063557 0.0135024429 3706.6293
138 -154.0744384202 0.168E-03 0.3700317167 0.0135076888 3728.4645
139 -154.0744356403 0.167E-03 0.3699745347 0.0135085994 3737.0119
142 -154.0744272013 0.164E-03 0.3698753031 0.0135087172 3787.0755
143 -154.0744330798 0.163E-03 0.3699272507 0.0135091816 3807.2635
147 -154.0744212566 0.159E-03 0.3698742378 0.0135066184 3836.4124
149 -154.0743997577 0.158E-03 0.3697503572 0.0135027907 3847.2510
150 -154.0743703242 0.153E-03 0.3694687158 0.0135014778 3854.5850
151 -154.0743638500 0.152E-03 0.3694426350 0.0134996969 3874.9500
152 -154.0743395473 0.153E-03 0.3692746972 0.0134958342 3889.7439
153 -154.0743527839 0.153E-03 0.3693872936 0.0134973136 3895.5641
154 -154.0743228338 0.155E-03 0.3691651546 0.0134932758 3910.4730
156 -154.0743220007 0.153E-03 0.3691893393 0.0134926799 3911.5695
157 -154.0743424876 0.151E-03 0.3693759675 0.0134946232 3935.9616
158 -154.0743450635 0.150E-03 0.3694015513 0.0134947378 3953.4413
160 -154.0743417488 0.148E-03 0.3693842513 0.0134941189 3954.5786
163 -154.0743357351 0.145E-03 0.3693302486 0.0134934298 3969.5003
165 -154.0743474927 0.145E-03 0.3693654684 0.0134964111 3991.8944
167 -154.0743416208 0.144E-03 0.3692920814 0.0134966519 4015.5429
168 -154.0743524978 0.142E-03 0.3693988465 0.0134970921 4028.4318
170 -154.0743554244 0.141E-03 0.3693954524 0.0134980500 4045.5144
172 -154.0743622923 0.140E-03 0.3693491788 0.0135019327 4052.5613
173 -154.0743662909 0.139E-03 0.3694038074 0.0135017551 4064.7218
174 -154.0743412091 0.140E-03 0.3692223217 0.0134981981 4087.5773
175 -154.0743482337 0.140E-03 0.3692275275 0.0135005914 4111.4651
177 -154.0743671016 0.139E-03 0.3693892452 0.0135026024 4113.6907
181 -154.0743575871 0.137E-03 0.3694607499 0.0134975772 4132.0425
182 -154.0743552191 0.136E-03 0.3694305033 0.0134977907 4137.3282
183 -154.0743583146 0.136E-03 0.3694422622 0.0134986081 4150.2904
186 -154.0743714424 0.134E-03 0.3694682857 0.0135023293 4152.7242
187 -154.0743773015 0.133E-03 0.3695233317 0.0135030986 4172.3876
188 -154.0743845135 0.133E-03 0.3695457934 0.0135050464 4182.2729
190 -154.0743926816 0.129E-03 0.3695747856 0.0135060145 4194.9982
191 -154.0743835979 0.129E-03 0.3695607208 0.0135035708 4202.0211
========== ================= =========== =============== =============== =================
n_d = 12649813
Using pt2-matching weight in selection
# PT2 weight 0.9299355 1.075343
# Total weight 0.9299355 2.232889
.. >>>>> [ RES MEM : 8.765102 GB ] [ VIRT MEM : 15.009003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17336.218808 s ] [ CPU TIME: 1194832.062734 s ] <<<<< ..
* Number of generators 8574023
.. >>>>> [ RES MEM : 8.765102 GB ] [ VIRT MEM : 15.009003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17336.236778 s ] [ CPU TIME: 1194832.080607 s ] <<<<< ..
* Number of selectors 8574023
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8894495 1.124291
# Total weight 0.8894495 2.334526
* Correlation ratio 0.8820635279498316
Summary at N_det = 8944769
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13163125 -154.00661880
# Excit. (au) 0.00000000 0.12501245
# Excit. (eV) 0.00000000 3.40176349
# PT2 -0.06573723 0.00012110 -0.06776244 0.00012785
# rPT2 -0.06490123 0.00011956 -0.06685966 0.00012615
#
# E+PT2 -154.19736848 0.00012110 -154.07438124 0.00012785
# E+rPT2 -154.19653248 0.00011956 -154.07347846 0.00012615
# Excit. (au) 0.00000000 0.00017126 0.12298725 0.00017610
# Excit. (eV) 0.00000000 0.00466023 3.34665481 0.00479192
# ============ ============================= =============================
N_det = 8944769
N_states = 2
N_sop = 323592
* State 1
< S^2 > = 3.658685839355927E-012
E = -154.131631250736
Variance = 0.363057561254365
PT norm = 0.113495216216008
PT2 = -6.573723381064044E-002
rPT2 = -6.490123041116796E-002
E+PT2 = -154.197368484547 +/- 1.210991993396441E-004
E+rPT2 = -154.196532481148 +/- 1.195591384570557E-004
* State 2
< S^2 > = 1.626611612750775E-011
E = -154.006618796168
Variance = 0.369561670020114
PT norm = 0.116200656297428
PT2 = -6.776243955179861E-002
rPT2 = -6.685966079578343E-002
E+PT2 = -154.074381235720 +/- 1.278517656347422E-004
E+rPT2 = -154.073478456964 +/- 1.261484347231412E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.125012454568434 3.40176348636516
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.122987248827276 3.34665480966225
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.123054024183830 3.34847186037530
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.897568480209
Vee = 148.830749353681
Vecp = 0.000000000000000E+000
T = 154.096616095751
State 2
---------
Vnn = 98.8385717800406
Ven = -555.092939687362
Vee = 148.280205073920
Vecp = 0.000000000000000E+000
T = 153.967544037234
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0681 -154.21643925
-0.0721 -154.22747075
-0.0765 -154.22870323
-0.0871 -154.22175515
-0.1235 -154.21197320
-0.1789 -154.20847207
-0.2479 -154.20685676
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0694 -154.08468181 0.13175744 3.58530394
-0.0727 -154.08670938 0.14076137 3.83031345
-0.0771 -154.09841445 0.13028878 3.54533965
-0.0873 -154.10210461 0.11965054 3.25585822
-0.1250 -154.09345943 0.11851377 3.22492518
-0.1886 -154.08774502 0.12072705 3.28515151
-0.2583 -154.08556697 0.12128979 3.30046467
=========== =================== =================== ===================
* Number of unique beta determinants 1590660
* Number of unique alpha determinants 1590660
.. >>>>> [ RES MEM : 12.982414 GB ] [ VIRT MEM : 22.123688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19690.451985 s ] [ CPU TIME: 1357876.106208 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 21594617
* Number of threads for diagonalization 72
* Memory(Gb) 33.33803442493081
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1316312509 0.000000 0.895E-03 -154.0066187963 0.000000 0.105E-02
2 -154.1353654490 0.000000 0.887E-04 -154.0111071511 0.000000 0.118E-03
3 -154.1354300293 0.000000 0.952E-05 -154.0111828158 0.000000 0.843E-05
4 -154.1354489222 0.000000 0.231E-05 -154.0111952909 0.000000 0.400E-06
5 -154.1354554601 0.000000 0.917E-06 -154.0111963925 0.000000 0.279E-06
6 -154.1354579964 0.000000 0.364E-06 -154.0111967247 0.000000 0.591E-07
7 -154.1354589973 0.000000 0.847E-07 -154.0111969496 0.000000 0.250E-07
8 -154.1354592023 0.000000 0.223E-07 -154.0111970053 0.000000 0.389E-08
9 -154.1354592524 0.000000 0.408E-08 -154.0111970134 0.000000 0.521E-09
10 -154.1354592627 0.000000 0.772E-09 -154.0111970146 0.000000 0.805E-10
11 -154.1354592644 0.000000 0.767E-10 -154.0111970148 0.000000 0.133E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 34.868744 GB ] [ VIRT MEM : 46.902512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45591.214724 s ] [ CPU TIME: 3144528.941819 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.826611 GB ] [ VIRT MEM : 21.962551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45593.334715 s ] [ CPU TIME: 3144536.252262 s ] <<<<< ..
* Energy of state 1 -154.1354592643865
* S^2 of state 1 0.2092466278328969E-11
* Energy of state 2 -154.0111970147628
* S^2 of state 2 0.6268145443425577E-10
* Saved determinants 21594617
Using pt2-matching weight in selection
# PT2 weight 0.8894495 1.124291
# Total weight 0.8894495 2.324340
.. >>>>> [ RES MEM : 12.553883 GB ] [ VIRT MEM : 18.767021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45917.279724 s ] [ CPU TIME: 3147690.356611 s ] <<<<< ..
* Number of generators 20706157
.. >>>>> [ RES MEM : 12.553883 GB ] [ VIRT MEM : 18.767021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45917.324754 s ] [ CPU TIME: 3147693.591478 s ] <<<<< ..
* Number of selectors 20706157
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1354592643865
* PT2 Energy denominator -154.0111970147628
.. >>>>> [ RES MEM : 15.154316 GB ] [ VIRT MEM : 21.398201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45934.049560 s ] [ CPU TIME: 3148463.063856 s ] <<<<< ..
* Number of generators 5033744
.. >>>>> [ RES MEM : 15.154316 GB ] [ VIRT MEM : 21.398201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45934.060214 s ] [ CPU TIME: 3148463.074430 s ] <<<<< ..
* Number of selectors 5033744
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5462013
* Number of fragmented tasks 11038
* Number of threads for PT2 72
* Memory (Gb) 9.430482055544854
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1974452495 0.173E-02 0.3477341180 0.0119644797 755.0390
4 -154.1970731917 0.129E-02 0.3461555987 0.0118822907 896.2196
5 -154.1970386788 0.976E-03 0.3459957390 0.0118744298 1019.7460
6 -154.1971116897 0.789E-03 0.3465260831 0.0118730088 1123.8649
7 -154.1969501039 0.719E-03 0.3453614058 0.0118421062 1241.2688
8 -154.1971683036 0.659E-03 0.3461605494 0.0118952752 1393.5821
9 -154.1976202236 0.721E-03 0.3483784984 0.0119886615 1498.2071
10 -154.1976595699 0.643E-03 0.3484107643 0.0120039673 1513.4329
11 -154.1975814447 0.586E-03 0.3479358859 0.0119864607 1534.6316
12 -154.1975557068 0.534E-03 0.3474175289 0.0119922042 1676.4089
13 -154.1977703540 0.537E-03 0.3496599456 0.0120001140 1715.5980
14 -154.1980705336 0.552E-03 0.3513064915 0.0120616879 1750.7009
15 -154.1979744669 0.522E-03 0.3505686320 0.0120524560 1849.3379
17 -154.1980831329 0.457E-03 0.3506214635 0.0120920658 1877.5139
18 -154.1980452582 0.433E-03 0.3505012075 0.0120816118 1951.8463
19 -154.1979754338 0.415E-03 0.3501012507 0.0120693955 2083.8966
20 -154.1978792759 0.392E-03 0.3493237436 0.0120571536 2172.5299
22 -154.1981803413 0.417E-03 0.3515626378 0.0120979527 2226.4659
24 -154.1980404738 0.407E-03 0.3508039569 0.0120697822 2313.2601
25 -154.1979289400 0.406E-03 0.3502165084 0.0120471554 2339.5679
26 -154.1977048370 0.451E-03 0.3487459078 0.0120110878 2351.7209
27 -154.1976860116 0.434E-03 0.3481781995 0.0120238452 2454.0529
28 -154.1976386170 0.406E-03 0.3478730029 0.0120187231 2539.3517
29 -154.1976677311 0.393E-03 0.3479185068 0.0120290802 2621.1191
30 -154.1976801969 0.380E-03 0.3480550954 0.0120295193 2723.2269
31 -154.1976524745 0.379E-03 0.3480885074 0.0120180505 2724.9396
32 -154.1976676486 0.367E-03 0.3481060184 0.0120227271 2808.6555
33 -154.1977147018 0.359E-03 0.3482995286 0.0120341626 2827.2147
34 -154.1977168170 0.344E-03 0.3482210063 0.0120363378 2937.3353
35 -154.1977504217 0.335E-03 0.3483870509 0.0120431436 2953.4745
36 -154.1978398447 0.338E-03 0.3487454537 0.0120633614 2973.9889
37 -154.1979035788 0.326E-03 0.3491256841 0.0120743733 3001.5809
39 -154.1978440869 0.315E-03 0.3485227516 0.0120713581 3028.6571
40 -154.1978228618 0.307E-03 0.3484356603 0.0120664191 3086.0340
41 -154.1978199744 0.300E-03 0.3483427072 0.0120680125 3146.8223
42 -154.1978762511 0.293E-03 0.3486038694 0.0120798809 3239.7644
43 -154.1979239783 0.290E-03 0.3488761492 0.0120877833 3307.8917
44 -154.1979205921 0.280E-03 0.3488286833 0.0120863161 3333.4900
47 -154.1978773132 0.265E-03 0.3484676948 0.0120848705 3431.3165
48 -154.1979512059 0.270E-03 0.3488764519 0.0120986783 3468.3914
50 -154.1979729351 0.261E-03 0.3492098979 0.0120975721 3515.1452
51 -154.1979571307 0.259E-03 0.3491164149 0.0120948964 3550.2254
53 -154.1979917767 0.250E-03 0.3493506873 0.0120993691 3554.5726
54 -154.1980478566 0.254E-03 0.3499073041 0.0121025963 3582.8557
55 -154.1980783913 0.251E-03 0.3502419457 0.0121030126 3620.7789
58 -154.1981500294 0.252E-03 0.3507259550 0.0121133893 3649.1336
60 -154.1981442833 0.244E-03 0.3505654286 0.0121158798 3652.9359
61 -154.1981382752 0.240E-03 0.3504983697 0.0121153905 3681.1920
62 -154.1981126051 0.237E-03 0.3502903071 0.0121122954 3684.2299
63 -154.1981039198 0.233E-03 0.3501361339 0.0121132923 3728.5369
67 -154.1980282136 0.230E-03 0.3496569614 0.0120996341 3764.2000
68 -154.1980512276 0.228E-03 0.3497716960 0.0121045481 3773.2630
69 -154.1980722563 0.226E-03 0.3498343423 0.0121100163 3774.9014
70 -154.1981191785 0.228E-03 0.3501308890 0.0121185955 3778.1517
71 -154.1980969359 0.225E-03 0.3498709719 0.0121187028 3844.7907
74 -154.1981675144 0.229E-03 0.3503854717 0.0121276763 3902.9675
75 -154.1981559312 0.226E-03 0.3502570288 0.0121270505 3921.3915
78 -154.1981294582 0.221E-03 0.3501600748 0.0121197780 3949.2511
80 -154.1981088688 0.218E-03 0.3501298597 0.0121144857 3971.3351
81 -154.1980981657 0.215E-03 0.3501031765 0.0121117719 4028.2510
82 -154.1981389218 0.214E-03 0.3503994584 0.0121167342 4049.3749
86 -154.1981836955 0.212E-03 0.3506307898 0.0121264963 4074.5042
87 -154.1981522268 0.212E-03 0.3503939410 0.0121231735 4133.0471
89 -154.1981352283 0.212E-03 0.3502514595 0.0121215346 4140.0079
91 -154.1980986751 0.209E-03 0.3500886545 0.0121139807 4169.9922
92 -154.1980829043 0.207E-03 0.3499427177 0.0121121529 4199.5186
95 -154.1980566518 0.200E-03 0.3496920609 0.0121099865 4232.8231
98 -154.1980422989 0.196E-03 0.3495952421 0.0121081840 4258.5614
100 -154.1979811527 0.197E-03 0.3491432541 0.0120992950 4281.2332
103 -154.1980298138 0.194E-03 0.3493916120 0.0121086233 4326.8369
104 -154.1980109755 0.193E-03 0.3492130543 0.0121072663 4349.6181
110 -154.1980256379 0.185E-03 0.3493635476 0.0121079002 4352.4323
111 -154.1980422422 0.185E-03 0.3494718327 0.0121105824 4375.8561
112 -154.1980172312 0.174E-03 0.3492202651 0.0121104925 4384.1054
113 -154.1980584507 0.177E-03 0.3494693941 0.0121180797 4394.5219
114 -154.1980772544 0.177E-03 0.3495875067 0.0121211112 4405.0434
115 -154.1980825356 0.175E-03 0.3496716801 0.0121205116 4427.7283
118 -154.1980638278 0.172E-03 0.3496029230 0.0121154544 4437.6478
120 -154.1980483229 0.171E-03 0.3494756286 0.0121131961 4455.5198
123 -154.1981035059 0.170E-03 0.3497823446 0.0121234329 4475.2548
124 -154.1981264971 0.171E-03 0.3499071576 0.0121278166 4495.7764
125 -154.1981179032 0.169E-03 0.3498119889 0.0121273828 4536.7716
128 -154.1981213965 0.166E-03 0.3497155894 0.0121314529 4556.3202
131 -154.1981353117 0.165E-03 0.3497566923 0.0121354554 4574.6461
134 -154.1981383159 0.162E-03 0.3497327382 0.0121370805 4578.6747
135 -154.1981406696 0.160E-03 0.3497383896 0.0121376356 4588.5844
136 -154.1981246480 0.160E-03 0.3496419427 0.0121349209 4608.6945
138 -154.1981055203 0.157E-03 0.3496411159 0.0121281662 4647.7571
141 -154.1981180948 0.155E-03 0.3497364159 0.0121300461 4654.7282
142 -154.1981272054 0.154E-03 0.3497789394 0.0121318978 4657.2634
143 -154.1981391981 0.153E-03 0.3498902429 0.0121331308 4681.1410
147 -154.1981966842 0.147E-03 0.3502290556 0.0121431901 4726.0209
151 -154.1981586621 0.145E-03 0.3499982394 0.0121368837 4754.0484
153 -154.1981501842 0.146E-03 0.3498932992 0.0121367509 4759.3681
154 -154.1981780328 0.148E-03 0.3500314634 0.0121422756 4813.0919
157 -154.1981766153 0.145E-03 0.3500254037 0.0121417511 4835.8485
162 -154.1981687188 0.142E-03 0.3499727708 0.0121407296 4869.1932
163 -154.1981649998 0.142E-03 0.3499297194 0.0121406272 4879.1334
167 -154.1981517967 0.140E-03 0.3497736434 0.0121407164 4904.6696
169 -154.1981176666 0.140E-03 0.3495274234 0.0121356956 4926.2619
170 -154.1981290821 0.137E-03 0.3496379299 0.0121368999 4933.9506
171 -154.1981491104 0.138E-03 0.3497621906 0.0121402227 4968.1309
175 -154.1981461664 0.135E-03 0.3497129608 0.0121406056 4986.5367
177 -154.1981559512 0.132E-03 0.3497067402 0.0121446435 5007.4851
181 -154.1981470148 0.130E-03 0.3496335271 0.0121433075 5023.3019
184 -154.1981653807 0.130E-03 0.3497473391 0.0121472155 5025.7405
185 -154.1981571829 0.129E-03 0.3496984553 0.0121460724 5041.0010
187 -154.1981421731 0.128E-03 0.3496423134 0.0121425171 5060.1802
189 -154.1981617251 0.126E-03 0.3497897800 0.0121451824 5084.3053
191 -154.1981660976 0.126E-03 0.3498564189 0.0121448420 5095.3510
192 -154.1981673874 0.125E-03 0.3498691250 0.0121450319 5109.3326
193 -154.1981789096 0.125E-03 0.3499459082 0.0121470425 5126.9375
198 -154.1981742711 0.126E-03 0.3499798326 0.0121444183 5154.1694
203 -154.1981770231 0.125E-03 0.3500021382 0.0121448689 5174.1660
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 14.849773 GB ] [ VIRT MEM : 21.253677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51129.495372 s ] [ CPU TIME: 3515583.017282 s ] <<<<< ..
* Number of generators 15762124
.. >>>>> [ RES MEM : 14.850025 GB ] [ VIRT MEM : 21.253677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51129.529238 s ] [ CPU TIME: 3515583.051010 s ] <<<<< ..
* Number of selectors 15762124
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 16378041
* Number of fragmented tasks 19354
* Number of threads for PT2 72
* Memory (Gb) 9.960835253745318
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0735805094 0.798E-03 0.3471794464 0.0121895509 900.2833
4 -154.0737734746 0.639E-03 0.3460227863 0.0123043552 1075.8474
5 -154.0740508224 0.556E-03 0.3456635484 0.0124214313 1241.2653
6 -154.0746361850 0.763E-03 0.3485754586 0.0125450517 1418.2693
7 -154.0749253401 0.758E-03 0.3502644798 0.0125945047 1595.7163
8 -154.0748954691 0.653E-03 0.3496475724 0.0125937871 1738.1954
9 -154.0746891029 0.584E-03 0.3480927344 0.0125737126 1927.6825
10 -154.0745913434 0.530E-03 0.3468531840 0.0125789532 1969.0812
11 -154.0747861316 0.475E-03 0.3483353428 0.0126070628 2057.1432
12 -154.0747143191 0.439E-03 0.3482461373 0.0125769480 2185.7203
13 -154.0748451251 0.425E-03 0.3495228335 0.0125857622 2248.8972
14 -154.0748469077 0.393E-03 0.3493667394 0.0125839537 2372.6823
15 -154.0747174671 0.388E-03 0.3489685254 0.0125511889 2518.7983
16 -154.0748540629 0.375E-03 0.3496682177 0.0125838215 2532.9763
17 -154.0751982066 0.496E-03 0.3518819327 0.0126400941 2534.4758
18 -154.0752277705 0.468E-03 0.3520480624 0.0126445924 2691.6081
19 -154.0752402779 0.442E-03 0.3519210009 0.0126540584 2829.5621
20 -154.0751697053 0.446E-03 0.3513273896 0.0126435820 2980.9632
22 -154.0752537639 0.408E-03 0.3521887315 0.0126481067 3043.8363
23 -154.0754186034 0.424E-03 0.3534885877 0.0126707831 3132.8152
24 -154.0753227087 0.408E-03 0.3527163119 0.0126604659 3183.7753
25 -154.0753104058 0.391E-03 0.3526872575 0.0126575502 3225.7487
27 -154.0753444885 0.421E-03 0.3525360981 0.0126735089 3433.5043
28 -154.0751874960 0.435E-03 0.3515188424 0.0126495830 3534.3737
29 -154.0752901443 0.432E-03 0.3524433573 0.0126578021 3642.3131
30 -154.0753106882 0.418E-03 0.3526357908 0.0126581271 3761.2586
31 -154.0752103241 0.416E-03 0.3522749748 0.0126332544 3767.6684
32 -154.0751258799 0.412E-03 0.3516223119 0.0126261557 3898.8002
33 -154.0751244008 0.399E-03 0.3514980379 0.0126292332 3956.8427
34 -154.0750212300 0.401E-03 0.3509730743 0.0126081772 4100.2259
35 -154.0750914065 0.388E-03 0.3516222758 0.0126116384 4193.7002
36 -154.0750906347 0.377E-03 0.3516976427 0.0126090575 4258.4061
38 -154.0750298091 0.361E-03 0.3514897646 0.0125905304 4314.1619
39 -154.0750574480 0.352E-03 0.3516834836 0.0125954578 4347.1755
40 -154.0751152089 0.338E-03 0.3520690978 0.0126039792 4397.6119
41 -154.0750697109 0.332E-03 0.3517689808 0.0125970638 4569.1887
42 -154.0750611917 0.330E-03 0.3515084854 0.0126035304 4629.1748
43 -154.0750333476 0.324E-03 0.3513200750 0.0126001019 4699.0395
44 -154.0750651305 0.318E-03 0.3516490245 0.0126000460 4746.8767
45 -154.0751525514 0.323E-03 0.3520325682 0.0126182711 4806.9172
46 -154.0749932275 0.332E-03 0.3509841079 0.0125944127 4845.7822
47 -154.0749894690 0.325E-03 0.3508751185 0.0125960954 4943.9052
48 -154.0750877615 0.333E-03 0.3515379283 0.0126105378 4967.1206
49 -154.0750877754 0.326E-03 0.3515081073 0.0126110008 4992.2952
50 -154.0751555993 0.327E-03 0.3520087126 0.0126196500 5070.9747
51 -154.0751967891 0.323E-03 0.3523039779 0.0126255788 5094.7339
52 -154.0752436395 0.320E-03 0.3526028431 0.0126334815 5157.7694
53 -154.0752902523 0.317E-03 0.3529395582 0.0126387568 5169.6197
54 -154.0752499164 0.314E-03 0.3525351957 0.0126361840 5238.5503
55 -154.0751948848 0.325E-03 0.3520395765 0.0126324868 5294.1612
58 -154.0752215652 0.311E-03 0.3521862567 0.0126369925 5320.0713
60 -154.0752081032 0.301E-03 0.3520381676 0.0126375612 5393.2096
61 -154.0752130659 0.303E-03 0.3521054165 0.0126375325 5408.4247
62 -154.0751928015 0.298E-03 0.3518847005 0.0126374223 5463.3207
63 -154.0752327520 0.296E-03 0.3522053063 0.0126420289 5544.0342
65 -154.0751443234 0.294E-03 0.3515488111 0.0126300254 5550.7458
67 -154.0752002382 0.288E-03 0.3518396950 0.0126403701 5572.7414
68 -154.0751845438 0.284E-03 0.3516972743 0.0126389728 5604.0104
69 -154.0751605285 0.281E-03 0.3515837219 0.0126345582 5679.6733
70 -154.0751924478 0.278E-03 0.3516634061 0.0126440770 5695.0322
71 -154.0752430172 0.268E-03 0.3519436965 0.0126530676 5738.7324
72 -154.0752291964 0.265E-03 0.3519067991 0.0126497566 5821.5533
74 -154.0752104562 0.263E-03 0.3516880444 0.0126496280 5868.8583
76 -154.0753241822 0.268E-03 0.3525150322 0.0126657715 5918.5034
77 -154.0752898634 0.267E-03 0.3523190654 0.0126601254 5967.4324
78 -154.0752928443 0.264E-03 0.3522664808 0.0126633792 6013.8647
80 -154.0752859879 0.257E-03 0.3522081378 0.0126629931 6078.9654
81 -154.0752620615 0.255E-03 0.3520508854 0.0126595158 6082.8253
82 -154.0752918027 0.254E-03 0.3522546439 0.0126636494 6114.6963
84 -154.0753046806 0.248E-03 0.3524558422 0.0126622029 6175.2973
85 -154.0753144592 0.246E-03 0.3524729495 0.0126650837 6198.6401
86 -154.0752857034 0.244E-03 0.3523229526 0.0126595154 6267.9192
87 -154.0752827114 0.242E-03 0.3523080121 0.0126582145 6270.4123
89 -154.0752383416 0.238E-03 0.3519518312 0.0126529046 6380.3802
91 -154.0752702022 0.234E-03 0.3521788048 0.0126570282 6407.2784
92 -154.0752678886 0.231E-03 0.3521310211 0.0126574031 6421.1744
93 -154.0751872686 0.225E-03 0.3516787120 0.0126434608 6445.2243
95 -154.0751111938 0.227E-03 0.3511800447 0.0126313770 6487.3573
96 -154.0751504049 0.228E-03 0.3514796228 0.0126365114 6514.3626
97 -154.0751633101 0.226E-03 0.3516336114 0.0126368743 6556.6293
100 -154.0751920486 0.224E-03 0.3518627675 0.0126404645 6621.7181
103 -154.0751479758 0.218E-03 0.3515957547 0.0126323207 6709.0003
104 -154.0751806467 0.218E-03 0.3518643827 0.0126359732 6773.6492
109 -154.0751866659 0.216E-03 0.3517711433 0.0126417360 6829.4958
110 -154.0752126756 0.215E-03 0.3520093416 0.0126438077 6841.1030
111 -154.0752525897 0.217E-03 0.3522913255 0.0126492828 6851.3050
112 -154.0752469711 0.213E-03 0.3521748211 0.0126521081 6878.8539
113 -154.0752424451 0.211E-03 0.3522064392 0.0126500054 6899.8806
114 -154.0752708733 0.211E-03 0.3523491828 0.0126558448 6939.4014
115 -154.0752577163 0.210E-03 0.3522339369 0.0126544465 6974.5487
117 -154.0752393880 0.207E-03 0.3520793130 0.0126523893 7033.8003
118 -154.0752574486 0.206E-03 0.3522625353 0.0126535679 7061.0867
120 -154.0752365140 0.203E-03 0.3521290608 0.0126498809 7068.7592
121 -154.0752309197 0.202E-03 0.3520969769 0.0126489242 7123.5906
122 -154.0752151033 0.201E-03 0.3520241369 0.0126453231 7127.1189
124 -154.0752274189 0.198E-03 0.3520442988 0.0126489601 7211.5205
125 -154.0752459988 0.197E-03 0.3521486828 0.0126520882 7261.2526
126 -154.0752549610 0.196E-03 0.3522290868 0.0126530293 7300.6658
128 -154.0752197980 0.193E-03 0.3520104863 0.0126466399 7314.5689
129 -154.0752126319 0.191E-03 0.3519132681 0.0126470637 7345.1714
131 -154.0751807164 0.190E-03 0.3516984885 0.0126428243 7394.5989
132 -154.0751472735 0.191E-03 0.3514600152 0.0126381632 7412.3598
133 -154.0751484262 0.190E-03 0.3515085542 0.0126370076 7424.8452
134 -154.0751448579 0.188E-03 0.3514716464 0.0126367777 7452.8690
137 -154.0751492457 0.187E-03 0.3516304939 0.0126345946 7487.7187
138 -154.0751426647 0.186E-03 0.3515601604 0.0126349712 7554.3390
139 -154.0751461986 0.185E-03 0.3515858788 0.0126350646 7582.4827
143 -154.0752093295 0.185E-03 0.3519664038 0.0126463787 7587.8428
144 -154.0752100863 0.184E-03 0.3519594935 0.0126468488 7608.4380
145 -154.0752226405 0.183E-03 0.3520459447 0.0126489276 7633.0996
146 -154.0752375717 0.182E-03 0.3521561563 0.0126506937 7640.8385
147 -154.0752352869 0.181E-03 0.3521298229 0.0126509826 7699.6993
148 -154.0752676594 0.183E-03 0.3522944492 0.0126571575 7701.6008
149 -154.0752686771 0.182E-03 0.3523712234 0.0126555593 7741.3652
152 -154.0752793583 0.177E-03 0.3524829621 0.0126563083 7765.6832
153 -154.0752935067 0.176E-03 0.3525847131 0.0126583200 7808.1090
154 -154.0752766602 0.176E-03 0.3524475412 0.0126564231 7838.8172
155 -154.0752634695 0.175E-03 0.3523446676 0.0126544691 7851.5842
156 -154.0752571000 0.174E-03 0.3522911923 0.0126536684 7861.1919
157 -154.0752552483 0.173E-03 0.3522700880 0.0126535971 7892.0699
158 -154.0752459375 0.172E-03 0.3521988473 0.0126523418 7920.5094
160 -154.0752305772 0.171E-03 0.3521314375 0.0126484571 7949.1267
161 -154.0752547487 0.172E-03 0.3522502035 0.0126532619 7954.3460
162 -154.0752501441 0.171E-03 0.3522278809 0.0126520715 7981.8431
163 -154.0752449253 0.170E-03 0.3522258705 0.0126504580 8004.1933
165 -154.0752313113 0.168E-03 0.3521002716 0.0126495370 8040.9231
167 -154.0752333703 0.167E-03 0.3522002827 0.0126477038 8042.5828
168 -154.0752364694 0.166E-03 0.3522412584 0.0126475442 8064.9640
169 -154.0752406907 0.165E-03 0.3522753887 0.0126480961 8081.3688
170 -154.0752458578 0.164E-03 0.3523335438 0.0126482934 8103.4989
171 -154.0752564693 0.162E-03 0.3524028922 0.0126493275 8138.4861
172 -154.0752635665 0.161E-03 0.3524059618 0.0126516426 8198.8791
174 -154.0752624743 0.159E-03 0.3524705162 0.0126494103 8202.9633
175 -154.0752679744 0.159E-03 0.3524516628 0.0126518632 8225.5385
176 -154.0752724877 0.158E-03 0.3524639669 0.0126530081 8251.7113
177 -154.0752493486 0.159E-03 0.3523174316 0.0126493042 8306.5181
181 -154.0752285494 0.152E-03 0.3521431955 0.0126475130 8309.4007
182 -154.0752325170 0.151E-03 0.3521699265 0.0126479937 8341.4364
185 -154.0752268350 0.149E-03 0.3521375584 0.0126466253 8346.5197
186 -154.0752426729 0.149E-03 0.3522380223 0.0126490653 8373.9273
188 -154.0752631800 0.149E-03 0.3523680476 0.0126523538 8400.5704
190 -154.0752942354 0.145E-03 0.3525831644 0.0126563105 8435.0533
191 -154.0752954885 0.144E-03 0.3525979596 0.0126564338 8447.9742
192 -154.0752899008 0.143E-03 0.3525789472 0.0126550713 8505.9629
194 -154.0752966793 0.142E-03 0.3526441402 0.0126557368 8513.1117
195 -154.0752870398 0.141E-03 0.3525602221 0.0126548542 8524.1225
196 -154.0753016862 0.141E-03 0.3526902632 0.0126562422 8525.9272
197 -154.0753024909 0.141E-03 0.3526802045 0.0126565296 8544.7545
198 -154.0753092207 0.140E-03 0.3527282599 0.0126574677 8566.2043
199 -154.0753141779 0.134E-03 0.3527730340 0.0126576088 8568.6566
201 -154.0753339929 0.133E-03 0.3529080767 0.0126606683 8596.0589
203 -154.0753554291 0.133E-03 0.3530472500 0.0126639249 8655.9264
207 -154.0753407694 0.131E-03 0.3529374129 0.0126618731 8670.6997
208 -154.0753455763 0.130E-03 0.3529507358 0.0126629203 8679.3375
210 -154.0753416313 0.130E-03 0.3529409885 0.0126617932 8709.2453
214 -154.0753176389 0.129E-03 0.3527917875 0.0126580906 8717.5997
215 -154.0753124504 0.127E-03 0.3527316799 0.0126575820 8748.7088
216 -154.0753038499 0.127E-03 0.3527042190 0.0126555341 8792.0606
217 -154.0753089722 0.127E-03 0.3527516705 0.0126558699 8794.4212
218 -154.0753039279 0.126E-03 0.3527383112 0.0126544494 8817.6770
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 0.8894495 1.124291
# Total weight 0.8894495 2.324340
.. >>>>> [ RES MEM : 16.604115 GB ] [ VIRT MEM : 22.994312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60000.882130 s ] [ CPU TIME: 4136544.843255 s ] <<<<< ..
* Number of generators 20706157
.. >>>>> [ RES MEM : 16.604115 GB ] [ VIRT MEM : 22.994312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60000.926233 s ] [ CPU TIME: 4136544.887196 s ] <<<<< ..
* Number of selectors 20706157
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8673814 1.152895
# Total weight 0.8673814 2.383476
Summary at N_det = 21594617
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13545926 -154.01119701
# Excit. (au) 0.00000000 0.12426225
# Excit. (eV) 0.00000000 3.38134936
# PT2 -0.06271224 0.00012286 -0.06410540 0.00012555
# rPT2 -0.06195982 0.00012139 -0.06330433 0.00012399
#
# E+PT2 -154.19817150 0.00012286 -154.07530241 0.00012555
# E+rPT2 -154.19741909 0.00012139 -154.07450134 0.00012399
# Excit. (au) 0.00000000 0.00017376 0.12286909 0.00017567
# Excit. (eV) 0.00000000 0.00472813 3.34343963 0.00478019
# ============ ============================= =============================
N_det = 21594617
N_states = 2
N_sop = 604553
* State 1
< S^2 > = 2.092466278328969E-012
E = -154.135459264386
Variance = 0.349971237927434
PT norm = 0.110198067106603
PT2 = -6.271223883046478E-002
rPT2 = -6.195982266093179E-002
E+PT2 = -154.198171503217 +/- 1.228637553171489E-004
E+rPT2 = -154.197419087047 +/- 1.213896463094944E-004
* State 2
< S^2 > = 6.268145443425577E-011
E = -154.011197014763
Variance = 0.352723151570354
PT norm = 0.112490926960421
PT2 = -6.410539524614771E-002
rPT2 = -6.330432905790112E-002
E+PT2 = -154.075302410009 +/- 1.255547384973224E-004
E+rPT2 = -154.074501343821 +/- 1.239857963607338E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.124262249623712 3.38134936205205
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.122869093208029 3.34343963024152
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.122917743226736 3.34476346519717
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.908926137155
Vee = 148.826766025391
Vecp = 0.000000000000000E+000
T = 154.108129067337
State 2
---------
Vnn = 98.8385717800406
Ven = -555.102897208861
Vee = 148.271766931397
Vecp = 0.000000000000000E+000
T = 153.981361482660
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0649 -154.21609516
-0.0681 -154.21627010
-0.0721 -154.22334520
-0.0765 -154.22577497
-0.0871 -154.22163843
-0.1235 -154.21285219
-0.1789 -154.20922753
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0669 -154.09271432 0.12338084 3.35736501
-0.0694 -154.08966633 0.12660377 3.44506532
-0.0727 -154.08878652 0.13455868 3.66152967
-0.0771 -154.09560324 0.13017173 3.54215470
-0.0873 -154.09997277 0.12166566 3.31069248
-0.1250 -154.09357369 0.11927850 3.24573451
-0.1886 -154.08820469 0.12102284 3.29320055
=========== =================== =================== ===================
Wall time: 16:41:08
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