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Ec/output/benzene_opt.fci4.out

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Outputs
2021-07-30 11:29:51 +02:00
Master : irene5308
Slaves : irene5338,irene5312,irene5332,irene5341,irene5314,irene5336,irene5316,irene5345,irene5309,irene5337,irene5343,irene5344,irene5330,irene5318,irene5342,irene5317,irene5339,irene5335,irene5313
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform benzene_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 30/06/2021 10:12:32
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : benzene_opt
Task server running : tcp://10.131.9.49:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042950 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051981 s ] [ CPU TIME: 0.586765 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056518 s ] [ CPU TIME: 1.153136 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071387 s ] [ CPU TIME: 3.038902 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116868 s ] [ CPU TIME: 8.818143 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233177 s ] [ CPU TIME: 23.582236 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236370 s ] [ CPU TIME: 23.986744 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.264150 s ] [ CPU TIME: 27.491292 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.267948 s ] [ CPU TIME: 27.974276 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280725 s ] [ CPU TIME: 29.541892 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.288531 s ] [ CPU TIME: 30.465725 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.289795 s ] [ CPU TIME: 30.626447 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.337176 s ] [ CPU TIME: 36.634978 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022274 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.431551 s ] [ CPU TIME: 44.472694 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022472 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.434159 s ] [ CPU TIME: 44.808747 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022541 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.442366 s ] [ CPU TIME: 45.849222 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022549 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.488025 s ] [ CPU TIME: 51.650707 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022572 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.515903 s ] [ CPU TIME: 55.191954 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 527.164614000000 s
wall time : 4.47887182235718 s ( x 117.700312692262 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.204853 GB ] [ VIRT MEM : 9.048458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.602882 s ] [ CPU TIME: 536.031922 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.539642 GB ] [ VIRT MEM : 13.861439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.707918 s ] [ CPU TIME: 546.235513 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.539642 GB ] [ VIRT MEM : 13.861439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.708848 s ] [ CPU TIME: 546.357453 s ] <<<<< ..
5.833333 % in 4.98568105697632 s 409.834186553955 MB
Starting slaves
Molecular integrals provided:
Size of MO map 409.834186553955 MB
Number of MO integrals: 21482882
cpu time : 606.635665000000 s
wall time : 6.07728481292725 s ( x 99.8201801748044 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.440758 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.689317 s ] [ CPU TIME: 1144.673309 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.440758 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.691024 s ] [ CPU TIME: 1144.891471 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.440807 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.739969 s ] [ CPU TIME: 1151.108809 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.440807 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.741124 s ] [ CPU TIME: 1151.255826 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.446453 GB ] [ VIRT MEM : 15.299229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 368.479610 s ] [ CPU TIME: 4222.810991 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.927449 s ] [ CPU TIME: 5056.855502 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.928521 s ] [ CPU TIME: 5056.855780 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.929290 s ] [ CPU TIME: 5056.856017 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3441296
* Number of unique beta determinants 3438656
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.056541 s ] [ CPU TIME: 9552.443380 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.057902 s ] [ CPU TIME: 9552.601240 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.060423 s ] [ CPU TIME: 9552.885777 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.580143 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.298621 s ] [ CPU TIME: 9583.016489 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 21.580143 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.299686 s ] [ CPU TIME: 9583.153089 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 21.582253 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.448412 s ] [ CPU TIME: 9602.188205 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2817.495843 s ] [ CPU TIME: 12782.470533 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2817.496003 s ] [ CPU TIME: 12782.470658 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2817.496800 s ] [ CPU TIME: 12782.470963 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 25.722244 GB ] [ VIRT MEM : 35.287781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2821.286312 s ] [ CPU TIME: 12811.367453 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.725243 GB ] [ VIRT MEM : 35.287781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2821.577389 s ] [ CPU TIME: 12834.697314 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2837.999622 s ] [ CPU TIME: 12983.485044 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.004205 s ] [ CPU TIME: 12983.485398 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.019202 s ] [ CPU TIME: 12983.485702 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.028364 s ] [ CPU TIME: 12983.485981 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.038889 s ] [ CPU TIME: 12983.486260 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.057955 s ] [ CPU TIME: 12983.486598 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.065220 s ] [ CPU TIME: 12983.486853 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.069699 s ] [ CPU TIME: 12983.487134 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.091952 s ] [ CPU TIME: 12986.277928 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.104056 s ] [ CPU TIME: 12987.817272 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.113467 s ] [ CPU TIME: 12989.011146 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 30.686699 GB ] [ VIRT MEM : 40.179710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2838.819949 s ] [ CPU TIME: 13010.156562 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.704931 s ] [ CPU TIME: 13123.371950 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.719936 s ] [ CPU TIME: 13125.282385 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.745398 s ] [ CPU TIME: 13128.515088 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.745679 s ] [ CPU TIME: 13128.552779 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 135.5632792450488
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5413391315 0.002369 0.728E-10
1 -231.5413391318 0.002369 0.270E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 85.107887 GB ] [ VIRT MEM : 143.460911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7028.363021 s ] [ CPU TIME: 21163.516572 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.732983 GB ] [ VIRT MEM : 40.333450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7031.031957 s ] [ CPU TIME: 21166.181243 s ] <<<<< ..
* Energy of state 1 -231.5413391317574
* S^2 of state 1 0.2368804435497739E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.552868 GB ] [ VIRT MEM : 37.089767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7650.301759 s ] [ CPU TIME: 25066.816610 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 30.990433 GB ] [ VIRT MEM : 40.528744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7653.301111 s ] [ CPU TIME: 25081.016824 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 31.621891 GB ] [ VIRT MEM : 41.154236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7654.390494 s ] [ CPU TIME: 25205.895001 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 31.621891 GB ] [ VIRT MEM : 41.154236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7654.425974 s ] [ CPU TIME: 25205.895520 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.629410 GB ] [ VIRT MEM : 41.166222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7705.311021 s ] [ CPU TIME: 25819.216350 s ] <<<<< ..
* Number of selectors 83885823
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 42.894135 GB ] [ VIRT MEM : 52.417713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7711.247213 s ] [ CPU TIME: 25853.356520 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.5413391317574
.. >>>>> [ RES MEM : 50.710560 GB ] [ VIRT MEM : 60.234947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7764.136903 s ] [ CPU TIME: 30849.031697 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
.. >>>>> [ RES MEM : 50.710560 GB ] [ VIRT MEM : 60.234947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7766.311019 s ] [ CPU TIME: 30851.205241 s ] <<<<< ..
* Number of selectors 83885823
* pt2_n_tasks_max 870
* Number of tasks 88943019
* Number of fragmented tasks 177189
* Number of threads for PT2 128
* Memory (Gb) 81.96722262803465
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 95.136703 GB ] [ VIRT MEM : 124.921143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7999.110844 s ] [ CPU TIME: 35445.311350 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 168.238243 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8210.674687 s ] [ CPU TIME: 52780.449793 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 168.328316 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8210.705720 s ] [ CPU TIME: 52784.393569 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 168.336758 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8210.709370 s ] [ CPU TIME: 52784.859174 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 168.350311 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8210.714856 s ] [ CPU TIME: 52785.557867 s ] <<<<< ..
3 -231.568479 0.261E-02 0.200710 0.212E-01 0.003853 0.345E-03 7447.4674
4 -231.569135 0.189E-02 0.205635 0.152E-01 0.003938 0.249E-03 8710.9117
5 -231.570918 0.238E-02 0.220694 0.198E-01 0.004158 0.301E-03 10146.0628
6 -231.571189 0.194E-02 0.224159 0.163E-01 0.004171 0.243E-03 11399.9407
7 -231.571152 0.163E-02 0.224437 0.137E-01 0.004158 0.203E-03 11980.7206
8 -231.570767 0.145E-02 0.222645 0.119E-01 0.004090 0.189E-03 13273.6430
9 -231.570020 0.149E-02 0.216206 0.124E-01 0.004003 0.189E-03 14204.8153
10 -231.569553 0.141E-02 0.212709 0.116E-01 0.003939 0.181E-03 14511.7875
11 -231.569637 0.128E-02 0.212698 0.105E-01 0.003960 0.165E-03 14585.2864
12 -231.569461 0.118E-02 0.211950 0.957E-02 0.003928 0.153E-03 14982.1829
13 -231.569423 0.108E-02 0.211668 0.879E-02 0.003922 0.141E-03 15115.7139
14 -231.569303 0.101E-02 0.210509 0.821E-02 0.003910 0.131E-03 15726.8693
15 -231.569248 0.938E-03 0.210571 0.764E-02 0.003899 0.122E-03 16019.1381
16 -231.569665 0.974E-03 0.215050 0.847E-02 0.003940 0.122E-03 16125.1877
17 -231.569723 0.916E-03 0.215220 0.795E-02 0.003950 0.115E-03 16253.9351
18 -231.569783 0.865E-03 0.215876 0.752E-02 0.003955 0.108E-03 16505.7939
19 -231.570177 0.910E-03 0.218923 0.775E-02 0.004006 0.115E-03 17189.5033
20 -231.570154 0.863E-03 0.218587 0.735E-02 0.004004 0.109E-03 17793.4070
21 -231.570281 0.830E-03 0.219780 0.709E-02 0.004020 0.105E-03 17923.1302
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594 -231.570936 0.158E-03 0.224810 0.133E-02 0.004109 0.201E-04 45046.6054
595 -231.570940 0.158E-03 0.224846 0.133E-02 0.004110 0.201E-04 45062.3285
596 -231.570931 0.158E-03 0.224768 0.133E-02 0.004108 0.201E-04 45076.9658
597 -231.570930 0.157E-03 0.224755 0.133E-02 0.004108 0.201E-04 45097.8318
600 -231.570937 0.157E-03 0.224819 0.132E-02 0.004109 0.200E-04 45142.9060
601 -231.570940 0.156E-03 0.224844 0.132E-02 0.004110 0.199E-04 45161.5452
602 -231.570954 0.157E-03 0.224956 0.132E-02 0.004111 0.200E-04 45208.6866
606 -231.570981 0.157E-03 0.225238 0.133E-02 0.004114 0.199E-04 45292.9616
607 -231.570987 0.157E-03 0.225290 0.133E-02 0.004114 0.199E-04 45337.8878
608 -231.570990 0.156E-03 0.225318 0.132E-02 0.004115 0.199E-04 45447.2997
612 -231.570977 0.156E-03 0.225204 0.132E-02 0.004113 0.198E-04 45494.3475
614 -231.570977 0.156E-03 0.225183 0.132E-02 0.004113 0.198E-04 45533.5380
616 -231.570986 0.155E-03 0.225242 0.131E-02 0.004115 0.197E-04 45557.8444
619 -231.570987 0.155E-03 0.225258 0.131E-02 0.004115 0.197E-04 45648.0019
620 -231.570987 0.154E-03 0.225266 0.131E-02 0.004115 0.196E-04 45688.2087
622 -231.570995 0.154E-03 0.225322 0.130E-02 0.004116 0.196E-04 45702.5628
624 -231.570992 0.154E-03 0.225306 0.130E-02 0.004115 0.195E-04 45777.8183
625 -231.570988 0.153E-03 0.225273 0.130E-02 0.004115 0.195E-04 45868.1051
628 -231.570993 0.153E-03 0.225342 0.130E-02 0.004115 0.195E-04 45877.9520
630 -231.571008 0.153E-03 0.225470 0.130E-02 0.004117 0.195E-04 45906.7256
634 -231.571012 0.152E-03 0.225480 0.129E-02 0.004118 0.194E-04 45999.6891
635 -231.571012 0.152E-03 0.225488 0.129E-02 0.004117 0.194E-04 46020.6953
637 -231.571001 0.152E-03 0.225401 0.128E-02 0.004116 0.193E-04 46066.1441
638 -231.571003 0.152E-03 0.225428 0.128E-02 0.004116 0.193E-04 46095.4454
639 -231.570998 0.151E-03 0.225391 0.128E-02 0.004116 0.193E-04 46139.2121
640 -231.571006 0.151E-03 0.225473 0.128E-02 0.004116 0.192E-04 46164.7349
642 -231.570996 0.151E-03 0.225379 0.128E-02 0.004115 0.192E-04 46202.7538
643 -231.570995 0.151E-03 0.225376 0.128E-02 0.004115 0.192E-04 46293.8487
649 -231.571003 0.151E-03 0.225475 0.128E-02 0.004116 0.192E-04 46354.4527
651 -231.570994 0.151E-03 0.225409 0.128E-02 0.004114 0.191E-04 46383.8235
652 -231.570985 0.151E-03 0.225329 0.128E-02 0.004113 0.191E-04 46409.6507
653 -231.570975 0.151E-03 0.225246 0.128E-02 0.004112 0.191E-04 46423.7249
656 -231.570968 0.150E-03 0.225172 0.127E-02 0.004111 0.191E-04 46457.7542
657 -231.570963 0.150E-03 0.225131 0.127E-02 0.004111 0.190E-04 46506.1609
658 -231.570953 0.150E-03 0.225054 0.127E-02 0.004110 0.191E-04 46525.5351
661 -231.570973 0.150E-03 0.225228 0.127E-02 0.004112 0.191E-04 46578.5755
662 -231.570967 0.150E-03 0.225173 0.127E-02 0.004111 0.191E-04 46599.4005
663 -231.570966 0.150E-03 0.225181 0.127E-02 0.004111 0.190E-04 46612.1616
664 -231.570959 0.150E-03 0.225121 0.127E-02 0.004110 0.190E-04 46717.4694
667 -231.570962 0.150E-03 0.225120 0.127E-02 0.004111 0.190E-04 46731.3475
669 -231.570968 0.149E-03 0.225198 0.126E-02 0.004111 0.190E-04 46761.0710
670 -231.570964 0.149E-03 0.225156 0.126E-02 0.004111 0.189E-04 46776.5028
672 -231.570972 0.149E-03 0.225193 0.126E-02 0.004112 0.189E-04 46814.9049
673 -231.570967 0.149E-03 0.225144 0.126E-02 0.004112 0.189E-04 46831.5446
675 -231.570954 0.149E-03 0.225052 0.126E-02 0.004110 0.189E-04 46876.4196
678 -231.570952 0.148E-03 0.225041 0.125E-02 0.004110 0.189E-04 46919.2543
679 -231.570944 0.148E-03 0.224969 0.125E-02 0.004109 0.189E-04 46946.4206
680 -231.570939 0.148E-03 0.224931 0.125E-02 0.004108 0.188E-04 46960.0455
683 -231.570937 0.148E-03 0.224895 0.125E-02 0.004108 0.188E-04 47058.5150
684 -231.570933 0.147E-03 0.224859 0.125E-02 0.004108 0.187E-04 47239.7806
687 -231.570919 0.147E-03 0.224727 0.124E-02 0.004106 0.187E-04 47241.3847
691 -231.570924 0.147E-03 0.224758 0.124E-02 0.004107 0.187E-04 47244.6194
700 -231.570906 0.146E-03 0.224663 0.124E-02 0.004104 0.186E-04 47253.6393
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.103809088145558E-003
-------
.. >>>>> [ RES MEM : 49.746395 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55448.350629 s ] [ CPU TIME: 5973674.625332 s ] <<<<< ..
* Number of generators 83885823
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 49.746597 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55450.392965 s ] [ CPU TIME: 5973676.667244 s ] <<<<< ..
* Number of selectors 83885823
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9652983239634095
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.54133913
# PT2 -0.02956660 0.00014617
# rPT2 -0.02944576 0.00014557
#
# E+PT2 -231.57090573 0.00014617
# E+rPT2 -231.57078489 0.00014557
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 2.368804435497739E-003
E = -231.541339131757
Variance = 0.224663087447338 +/- 1.235608699853530E-003
PT norm = 6.406097945040770E-002 +/- 1.450925776359056E-004
PT2 = -2.956659821234688E-002 +/- 1.461667805814098E-004
rPT2 = -2.944575844124834E-002 +/- 1.455693915892500E-004
E+PT2 = -231.570905729970 +/- 1.461667805814098E-004
E+rPT2 = -231.570784890199 +/- 1.455693915892500E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 52.871735 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55485.687558 s ] [ CPU TIME: 5977342.599316 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 = 203.879818464995
Ven = -945.360928265483
Vee = 278.487315003914
Vecp = 0.000000000000000E+000
T = 231.452455664816
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.871773 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55949.142990 s ] [ CPU TIME: 6036659.694313 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.871780 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55949.160664 s ] [ CPU TIME: 6036661.933121 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 52.871780 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55949.177017 s ] [ CPU TIME: 6036664.004526 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 52.871784 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55949.226041 s ] [ CPU TIME: 6036670.208163 s ] <<<<< ..
* Number of unique alpha determinants 6094368
* Number of unique beta determinants 6103631
* Saved determinants 167772160
.. >>>>> [ RES MEM : 79.432789 GB ] [ VIRT MEM : 88.944092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68975.520418 s ] [ CPU TIME: 6068595.625203 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772160
* Number of threads for diagonalization 128
* Memory(Gb) 167.0375965535641
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.5413391318 0.002369 0.891E-03
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