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Ec/pyrrole/cc-pvdz/pyrrole.restart.nofci.out

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Update outputs
2020-12-24 15:33:57 +01:00
Date: 21/12/2020 00:15:14
===============
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 : pyrrole.restart
Task server running : tcp://172.28.1.111:41279
* mo_num 95
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043922 s ] [ CPU TIME: 2.906944 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061950 s ] [ CPU TIME: 4.058849 s ] <<<<< ..
* N_int 2
MO map initialized: 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064869 s ] [ CPU TIME: 4.248518 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087031 s ] [ CPU TIME: 5.702169 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011349 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107389 s ] [ CPU TIME: 7.059641 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114102 s ] [ CPU TIME: 7.508661 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118982 s ] [ CPU TIME: 7.810099 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123109 s ] [ CPU TIME: 8.052118 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011642 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127404 s ] [ CPU TIME: 8.336925 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011642 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128579 s ] [ CPU TIME: 8.417232 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013115 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246916 s ] [ CPU TIME: 15.969583 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250211 s ] [ CPU TIME: 16.185983 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255506 s ] [ CPU TIME: 16.533818 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013290 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258285 s ] [ CPU TIME: 16.716281 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.121457 0.331670
C 6.000000 0.000000 -1.121457 0.331670
C 6.000000 0.000000 0.712108 -0.981660
C 6.000000 0.000000 -0.712108 -0.981660
N 7.000000 0.000000 0.000000 1.116217
H 1.000000 0.000000 0.000000 2.118071
H 1.000000 0.000000 2.104265 0.766408
H 1.000000 0.000000 -2.104265 0.766408
H 1.000000 0.000000 1.358539 -1.840675
H 1.000000 0.000000 -1.358539 -1.840675
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 79.6760711669922 MB
Number of AO integrals : 6724568
cpu time : 254.071360000000 s
wall time : 4.08476090431213 s ( x 62.1998119233334 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.100163 GB ] [ VIRT MEM : 5.156242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.237381 s ] [ CPU TIME: 262.920822 s ] <<<<< ..
Buffers : 29.57607 MB / core
6.000000 % in 4.01779580116272 s 116.606620788574 MB
Molecular integrals provided:
Size of MO map 116.629337310791 MB
Number of MO integrals: 6093852
cpu time : 319.176887000000 s
wall time : 5.07874202728271 s ( x 62.8456584889328 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.708225 GB ] [ VIRT MEM : 5.832413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.318740 s ] [ CPU TIME: 583.535856 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.708439 GB ] [ VIRT MEM : 5.832413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.335470 s ] [ CPU TIME: 584.721651 s ] <<<<< ..
* Number of determinants 41942656
* Dimension of the psi arrays 41942656
Read psi_coef 41942656 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.332153 GB ] [ VIRT MEM : 6.457420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.107040 s ] [ CPU TIME: 1683.156452 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.332153 GB ] [ VIRT MEM : 6.457420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.107694 s ] [ CPU TIME: 1683.156907 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.831966 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.412353 s ] [ CPU TIME: 6136.404589 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.832039 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.471758 s ] [ CPU TIME: 6138.582959 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.832039 GB ] [ VIRT MEM : 8.957428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 423.472552 s ] [ CPU TIME: 6138.634143 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.080837 GB ] [ VIRT MEM : 10.207432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.560133 s ] [ CPU TIME: 6287.339114 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.562411 s ] [ CPU TIME: 6287.485332 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.587595 s ] [ CPU TIME: 6289.269675 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.589452 s ] [ CPU TIME: 6289.401885 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.594349 s ] [ CPU TIME: 6289.749081 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.091663 GB ] [ VIRT MEM : 10.219173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.616280 s ] [ CPU TIME: 6291.302702 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3017310
* Number of unique alpha determinants 3003410
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.321838 GB ] [ VIRT MEM : 19.952057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.611168 s ] [ CPU TIME: 6866.396258 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.321838 GB ] [ VIRT MEM : 19.952057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.645682 s ] [ CPU TIME: 6868.841102 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.704589 s ] [ CPU TIME: 6872.912285 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.705481 s ] [ CPU TIME: 6872.975726 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.741200 s ] [ CPU TIME: 6874.242317 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.326073 GB ] [ VIRT MEM : 20.018276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 459.754814 s ] [ CPU TIME: 6875.206113 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.064546 s ] [ CPU TIME: 1101389.650465 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.110674 s ] [ CPU TIME: 1101389.651654 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.147702 s ] [ CPU TIME: 1101389.652831 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.147984 s ] [ CPU TIME: 1101389.653053 s ] <<<<< ..
* Nuclear repulsion energy 161.2755758544908
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.138271 GB ] [ VIRT MEM : 24.795322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16685.197694 s ] [ CPU TIME: 1101389.654517 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.520533 s ] [ CPU TIME: 1101417.550807 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.533050 s ] [ CPU TIME: 1101417.551620 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.482231 GB ] [ VIRT MEM : 27.139091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16687.583984 s ] [ CPU TIME: 1101417.553088 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.732265 GB ] [ VIRT MEM : 28.389095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16688.552599 s ] [ CPU TIME: 1101418.494537 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.719105 s ] [ CPU TIME: 1101502.208850 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.790242 s ] [ CPU TIME: 1101507.248710 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.840162 s ] [ CPU TIME: 1101510.784864 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.036758 GB ] [ VIRT MEM : 28.701599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16689.840476 s ] [ CPU TIME: 1101510.808384 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942656
* Number of threads for diagonalization 72
* Memory(Gb) 64.53821736201644
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4798478639 0.005592 0.321E-10
2 -209.4798478640 0.005592 0.116E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.667717 GB ] [ VIRT MEM : 76.858788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49042.757992 s ] [ CPU TIME: 3281393.167704 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.730522 GB ] [ VIRT MEM : 28.421268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49045.070072 s ] [ CPU TIME: 3281399.743087 s ] <<<<< ..
* Energy of state 1 -209.4798478640137
* S^2 of state 1 0.5592125713135434E-02
* Saved determinants 41942656
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.169174 GB ] [ VIRT MEM : 26.859776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49576.816848 s ] [ CPU TIME: 3287478.676409 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.169174 GB ] [ VIRT MEM : 26.859776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49576.886896 s ] [ CPU TIME: 3287478.677549 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49596.826802 s ] [ CPU TIME: 3287913.677207 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49597.268334 s ] [ CPU TIME: 3287927.540318 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 14.120514 GB ] [ VIRT MEM : 20.517960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49597.358507 s ] [ CPU TIME: 3287927.630201 s ] <<<<< ..
* Number of selectors 41928230
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -209.4798478640137
.. >>>>> [ RES MEM : 25.370613 GB ] [ VIRT MEM : 31.771267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49626.474777 s ] [ CPU TIME: 3289129.111523 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 25.370613 GB ] [ VIRT MEM : 31.771267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49626.565881 s ] [ CPU TIME: 3289129.202349 s ] <<<<< ..
* Number of selectors 41928230
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42390812
* Number of fragmented tasks 9313
* Number of threads for PT2 72
* Memory (Gb) 24.89886647500098
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 90
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 41.614929 GB ] [ VIRT MEM : 48.042015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49766.632467 s ] [ CPU TIME: 3290565.020288 s ] <<<<< ..
3 -209.5425504046 0.243E-02 0.4908713027 0.0082421068 3714.3020
4 -209.5432929903 0.176E-02 0.4995937795 0.0082889855 4467.8231
5 -209.5429330611 0.136E-02 0.4963365023 0.0082504098 5139.3967
6 -209.5435632773 0.141E-02 0.5036613885 0.0083008992 5821.1010
7 -209.5434572470 0.111E-02 0.5029039915 0.0082829440 6377.6180
8 -209.5433938337 0.961E-03 0.5019261192 0.0082863062 7047.9020
9 -209.5431726506 0.926E-03 0.4988398373 0.0082818084 7701.7940
10 -209.5428865379 0.866E-03 0.4954930856 0.0082654135 7918.2226
11 -209.5430428737 0.788E-03 0.4975274884 0.0082779189 7942.1968
12 -209.5431542485 0.727E-03 0.4984650039 0.0082905340 8349.1057
13 -209.5432806290 0.714E-03 0.5004254537 0.0082943715 8552.0198
14 -209.5434260763 0.677E-03 0.5005806025 0.0083288777 9042.0376
15 -209.5438769388 0.682E-03 0.5048860118 0.0083775884 9359.1453
16 -209.5438490677 0.637E-03 0.5045659343 0.0083770029 9446.5613
17 -209.5440730961 0.603E-03 0.5060856194 0.0084103981 9777.8220
19 -209.5439803194 0.542E-03 0.5054404644 0.0083969663 10211.3361
20 -209.5441149238 0.507E-03 0.5072714670 0.0084052674 10707.7959
21 -209.5439986595 0.496E-03 0.5062306172 0.0083910410 11123.7979
23 -209.5436852465 0.499E-03 0.5030427810 0.0083596935 11350.3921
25 -209.5434326566 0.482E-03 0.5004533670 0.0083353802 11422.4180
26 -209.5435033022 0.468E-03 0.5011133528 0.0083427967 11535.6521
27 -209.5435365054 0.451E-03 0.5015558027 0.0083437940 11993.1285
28 -209.5434503361 0.443E-03 0.5004476835 0.0083385914 12380.4701
29 -209.5435726817 0.421E-03 0.5014048306 0.0083543776 12651.6470
30 -209.5436703577 0.418E-03 0.5024930359 0.0083627109 13011.1036
31 -209.5438003392 0.417E-03 0.5040893323 0.0083726587 13122.7623
32 -209.5438392740 0.405E-03 0.5044058432 0.0083778393 13430.6290
33 -209.5439091708 0.399E-03 0.5051178467 0.0083851546 13602.3992
34 -209.5439297708 0.385E-03 0.5053066135 0.0083873810 13922.4643
35 -209.5439242731 0.374E-03 0.5050643919 0.0083891836 14180.3389
36 -209.5439507397 0.364E-03 0.5053003929 0.0083920844 14213.8612
37 -209.5439676238 0.354E-03 0.5052725846 0.0083968148 14310.4840
38 -209.5439791169 0.345E-03 0.5053272594 0.0083986172 14661.1214
39 -209.5439999802 0.334E-03 0.5054577324 0.0084008160 14734.6352
41 -209.5440379559 0.316E-03 0.5057896182 0.0084063074 14948.4213
42 -209.5440175138 0.309E-03 0.5056050933 0.0084035541 15233.0210
43 -209.5439586594 0.307E-03 0.5050739544 0.0083961762 15462.6536
44 -209.5439436106 0.304E-03 0.5047960276 0.0083970871 15774.7791
45 -209.5439037458 0.295E-03 0.5043866190 0.0083933472 16054.7830
46 -209.5439765547 0.298E-03 0.5052015215 0.0084001141 16059.0117
48 -209.5439135129 0.285E-03 0.5046784763 0.0083912995 16366.6251
50 -209.5439361136 0.276E-03 0.5049949903 0.0083925014 16391.3903
51 -209.5438939720 0.267E-03 0.5046576835 0.0083870507 16776.2052
53 -209.5438481837 0.259E-03 0.5043131327 0.0083812737 16930.8431
55 -209.5437734692 0.237E-03 0.5035893262 0.0083735039 16976.0841
56 -209.5437543536 0.234E-03 0.5033560504 0.0083722992 16989.8390
58 -209.5437441037 0.225E-03 0.5031048316 0.0083736798 17179.3733
60 -209.5437070894 0.221E-03 0.5026401640 0.0083709798 17236.0680
61 -209.5437168846 0.217E-03 0.5028746253 0.0083700028 17321.9762
62 -209.5437443353 0.212E-03 0.5030391784 0.0083741430 17461.2050
63 -209.5437269874 0.209E-03 0.5028773288 0.0083720035 17631.1710
65 -209.5437313239 0.203E-03 0.5029880762 0.0083712228 17664.8731
67 -209.5437249850 0.201E-03 0.5030070556 0.0083692182 17712.9632
68 -209.5437367416 0.199E-03 0.5031907640 0.0083694361 17815.7652
69 -209.5437810547 0.201E-03 0.5035715005 0.0083748529 17970.7322
71 -209.5437645795 0.199E-03 0.5033045602 0.0083749428 18093.7304
72 -209.5437401908 0.198E-03 0.5030156627 0.0083732064 18105.5770
73 -209.5437590285 0.196E-03 0.5032017400 0.0083749227 18186.2419
74 -209.5438088558 0.193E-03 0.5036589303 0.0083801327 18379.8081
75 -209.5438210093 0.191E-03 0.5037655308 0.0083819816 18397.4523
76 -209.5438026103 0.189E-03 0.5035402419 0.0083806871 18454.2511
77 -209.5437854620 0.188E-03 0.5033726911 0.0083790723 18640.6589
78 -209.5437959975 0.186E-03 0.5034848353 0.0083801065 18757.9100
80 -209.5436863497 0.188E-03 0.5023475634 0.0083702918 18914.7570
81 -209.5437201788 0.189E-03 0.5027492444 0.0083729623 18961.8300
82 -209.5436994832 0.187E-03 0.5025482463 0.0083706559 19045.4800
83 -209.5437093090 0.185E-03 0.5026466524 0.0083716198 19082.7766
84 -209.5437529052 0.188E-03 0.5030494667 0.0083764687 19225.4684
85 -209.5437374665 0.187E-03 0.5029113277 0.0083746419 19246.9431
86 -209.5438014439 0.193E-03 0.5036426005 0.0083804990 19592.8220
89 -209.5437821591 0.190E-03 0.5035104210 0.0083778311 19628.5229
91 -209.5437651206 0.186E-03 0.5032848806 0.0083767487 19774.3534
92 -209.5437831971 0.185E-03 0.5034751648 0.0083785561 19841.6428
93 -209.5438134533 0.185E-03 0.5037785013 0.0083813760 20035.3910
96 -209.5438118458 0.180E-03 0.5037591788 0.0083810983 20103.7534
97 -209.5437961134 0.179E-03 0.5035953259 0.0083794303 20260.7242
100 -209.5438428646 0.176E-03 0.5040800322 0.0083846082 20341.1446
101 -209.5438353579 0.175E-03 0.5040548972 0.0083832630 20359.1970
103 -209.5437896447 0.170E-03 0.5035730332 0.0083790160 20473.7043
104 -209.5437720424 0.169E-03 0.5033692943 0.0083775438 20627.7280
105 -209.5437737459 0.167E-03 0.5033805426 0.0083778443 20776.8280
107 -209.5437531450 0.166E-03 0.5032516747 0.0083745183 20815.6800
109 -209.5437315773 0.164E-03 0.5030556371 0.0083722580 20883.1212
110 -209.5437132122 0.163E-03 0.5028411106 0.0083709768 20944.6730
111 -209.5437143360 0.162E-03 0.5028552723 0.0083709384 21149.9703
113 -209.5437604158 0.164E-03 0.5033725976 0.0083751024 21188.3264
114 -209.5437613093 0.162E-03 0.5033469878 0.0083756853 21314.8720
115 -209.5437347976 0.163E-03 0.5030786071 0.0083730173 21372.2710
117 -209.5436958187 0.161E-03 0.5026816754 0.0083690145 21401.5172
118 -209.5436927845 0.160E-03 0.5026101684 0.0083692527 21478.8283
120 -209.5436902930 0.158E-03 0.5025779856 0.0083691706 21667.9692
121 -209.5436832776 0.156E-03 0.5025119746 0.0083684909 21689.5251
122 -209.5436796345 0.155E-03 0.5024833641 0.0083679441 21723.0079
123 -209.5436788238 0.154E-03 0.5024596633 0.0083680009 21840.1042
124 -209.5436479546 0.156E-03 0.5021314981 0.0083651883 21974.2391
125 -209.5436443886 0.154E-03 0.5020771794 0.0083650029 22093.4643
126 -209.5436425109 0.153E-03 0.5020626603 0.0083648403 22211.5982
127 -209.5436717795 0.155E-03 0.5024383465 0.0083663987 22277.4290
128 -209.5436578351 0.154E-03 0.5023004277 0.0083649894 22394.2500
131 -209.5436518332 0.151E-03 0.5022998600 0.0083635643 22515.8321
134 -209.5436307863 0.148E-03 0.5021141110 0.0083608694 22605.5710
135 -209.5436463959 0.146E-03 0.5023110510 0.0083619292 22660.1211
136 -209.5436484290 0.145E-03 0.5023710414 0.0083617556 22871.7673
138 -209.5436583763 0.143E-03 0.5024499468 0.0083630561 22954.9803
139 -209.5436686770 0.143E-03 0.5025533569 0.0083640248 22972.5191
140 -209.5436636695 0.142E-03 0.5024889079 0.0083636043 23000.3504
141 -209.5436678598 0.141E-03 0.5025034372 0.0083642931 23101.9194
142 -209.5436521712 0.141E-03 0.5023453280 0.0083626996 23181.3610
143 -209.5436568551 0.140E-03 0.5023730702 0.0083634477 23319.2372
144 -209.5436811112 0.138E-03 0.5025860538 0.0083663986 23438.8920
147 -209.5436799808 0.136E-03 0.5026260693 0.0083656339 23540.2800
148 -209.5436820912 0.135E-03 0.5026340623 0.0083658861 23607.6664
149 -209.5436753531 0.134E-03 0.5025556447 0.0083652559 23654.9421
150 -209.5436598446 0.134E-03 0.5024137766 0.0083634647 23677.1431
151 -209.5436599987 0.133E-03 0.5024442302 0.0083632047 23763.4662
152 -209.5436445399 0.131E-03 0.5023196669 0.0083614340 23887.6562
153 -209.5436472605 0.130E-03 0.5023241535 0.0083620964 23958.0904
154 -209.5436408275 0.130E-03 0.5022583839 0.0083613833 24065.3920
155 -209.5436447742 0.129E-03 0.5023056121 0.0083617211 24188.3954
156 -209.5436572934 0.129E-03 0.5024218855 0.0083630861 24221.6388
157 -209.5436513435 0.128E-03 0.5023585048 0.0083626338 24314.2631
158 -209.5436680612 0.128E-03 0.5025469678 0.0083640433 24321.1984
159 -209.5436801593 0.129E-03 0.5026252345 0.0083657186 24460.3210
160 -209.5436718062 0.129E-03 0.5025232418 0.0083651262 24538.7712
162 -209.5436903291 0.128E-03 0.5027135444 0.0083671196 24670.5066
163 -209.5436873757 0.127E-03 0.5026702519 0.0083669112 24727.3583
164 -209.5436796719 0.127E-03 0.5025810422 0.0083662537 24841.5940
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 32.037231 GB ] [ VIRT MEM : 35.877750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74624.732056 s ] [ CPU TIME: 5020182.864053 s ] <<<<< ..
* Number of generators 41928230
.. >>>>> [ RES MEM : 32.037231 GB ] [ VIRT MEM : 35.877750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74624.820218 s ] [ CPU TIME: 5020182.951053 s ] <<<<< ..
* Number of selectors 41928230
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9113936897035957
Summary at N_det = 41942656
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -209.47984786
# PT2 -0.06384306 0.00012637
# rPT2 -0.06331333 0.00012532
#
# E+PT2 -209.54369093 0.00012637
# E+rPT2 -209.54316119 0.00012532
# ============ =============================
N_det = 41942656
N_states = 1
* State 1
< S^2 > = 5.592125713135434E-003
E = -209.479847864014
Variance = 0.502735245398374
PT norm = 9.147068778264018E-002
PT2 = -6.384306424815525E-002
rPT2 = -6.331332879801900E-002
E+PT2 = -209.543690928262 +/- 1.263730525318195E-004
E+rPT2 = -209.543161192812 +/- 1.253244768305057E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 32.039558 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74646.518916 s ] [ CPU TIME: 5021330.956106 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 = 161.275575854491
Ven = -810.220909810105
Vee = 230.190313903212
Vecp = 0.000000000000000E+000
T = 209.275172188388
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039837 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.127795 s ] [ CPU TIME: 5050472.975395 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039845 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.157055 s ] [ CPU TIME: 5050475.040067 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 32.039856 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.200197 s ] [ CPU TIME: 5050478.087204 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 32.039867 GB ] [ VIRT MEM : 35.881485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75053.426869 s ] [ CPU TIME: 5050493.726785 s ] <<<<< ..
* Number of unique beta determinants 4667430
* Number of unique alpha determinants 4658374
.. >>>>> [ RES MEM : 46.122581 GB ] [ VIRT MEM : 55.657406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146728.362824 s ] [ CPU TIME: 9874136.372660 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83864880
* Number of threads for diagonalization 72
* Memory(Gb) 125.0103217028081
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4798398222 0.005594 0.871E-03
2 -209.4871696835 0.006940 0.144E-03
Update outputs
2021-01-18 10:31:30 +01:00
3 -209.4874386764 0.007218 0.227E-04
4 -209.4874777087 0.007323 0.122E-05
5 -209.4874831337 0.007340 0.180E-06
6 -209.4874841513 0.007339 0.464E-07
7 -209.4874843932 0.007340 0.110E-07
8 -209.4874844548 0.007340 0.279E-08
9 -209.4874844698 0.007340 0.677E-09
10 -209.4874844733 0.007339 0.164E-09
Reference in New Issue Copy Permalink