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This commit is contained in:
Mickaël Véril 2020-11-10 09:34:31 +01:00
parent 4a439546c5
commit 29011357cb
8 changed files with 38048 additions and 0 deletions
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5
pyrazine/cc-pvdz/pyrazine.nofci.out
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@ -4863,3 +4863,8 @@ Iter Energy S^2 Residual
1 -263.1322471139 0.010895 0.136E-02
2 -263.1380557249 0.012096 0.876E-04
3 -263.1382430530 0.012217 0.155E-04
4 -263.1382682330 0.012294 0.264E-05
5 -263.1382736383 0.012292 0.150E-05
6 -263.1382761748 0.012300 0.633E-06
7 -263.1382778031 0.012309 0.180E-06
8 -263.1382782981 0.012328 0.373E-07

6969
pyrazine/cc-pvdz/slurm-490134.out
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pyridazine/cc-pvdz/pyridazine.nofci.out
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@ -4605,3 +4605,211 @@ Iter Energy S^2 Residual
19 -263.5441696706 0.714E-03 0.7869673633 0.0244336373 16006.9203
20 -263.5440199634 0.712E-03 0.7861227417 0.0244103603 16871.8466
21 -263.5439922058 0.677E-03 0.7864038699 0.0243947901 17033.5838
22 -263.5439553111 0.646E-03 0.7861436865 0.0243935931 17682.1878
23 -263.5441284984 0.642E-03 0.7877845021 0.0244061116 18031.9170
24 -263.5442369174 0.624E-03 0.7888789186 0.0244164902 18480.9927
25 -263.5441575101 0.603E-03 0.7884898562 0.0244003383 19029.0705
26 -263.5442589205 0.588E-03 0.7894700292 0.0244086688 19152.9476
27 -263.5445029931 0.585E-03 0.7904100057 0.0244642742 19963.2853
28 -263.5446138923 0.574E-03 0.7906922841 0.0244923383 20832.9706
29 -263.5445736780 0.556E-03 0.7903457930 0.0244879836 21669.1985
30 -263.5445860721 0.537E-03 0.7904478356 0.0244880281 22447.4075
31 -263.5444837710 0.529E-03 0.7901426759 0.0244657348 22780.1008
32 -263.5444116177 0.517E-03 0.7897009080 0.0244551274 23454.3540
33 -263.5445100599 0.511E-03 0.7907248126 0.0244623701 23712.7449
34 -263.5444478882 0.498E-03 0.7908571073 0.0244349382 24486.3675
35 -263.5445597170 0.496E-03 0.7912330141 0.0244605446 24926.4956
36 -263.5444193643 0.502E-03 0.7900432690 0.0244449950 25368.6688
37 -263.5444282022 0.489E-03 0.7902022823 0.0244422629 25573.9851
38 -263.5444885368 0.479E-03 0.7904594536 0.0244552567 25906.8214
39 -263.5444745907 0.490E-03 0.7903916700 0.0244506445 25998.7458
40 -263.5444959077 0.478E-03 0.7902845076 0.0244626447 26593.7396
41 -263.5445131634 0.466E-03 0.7905132816 0.0244617902 27387.3557
42 -263.5444609003 0.458E-03 0.7903136714 0.0244509877 28002.2827
43 -263.5443223962 0.468E-03 0.7894214629 0.0244274296 28768.6042
44 -263.5443858583 0.462E-03 0.7896919341 0.0244412259 28908.1986
45 -263.5442792025 0.479E-03 0.7889927760 0.0244255925 29296.3716
46 -263.5442427229 0.470E-03 0.7888401423 0.0244180919 29406.6086
47 -263.5442776673 0.461E-03 0.7893117884 0.0244185597 30083.8325
48 -263.5442484145 0.452E-03 0.7891412736 0.0244125996 30338.9352
49 -263.5442223902 0.443E-03 0.7890052591 0.0244072817 30706.5766
50 -263.5442739623 0.437E-03 0.7891392164 0.0244196398 31248.3289
51 -263.5442568790 0.425E-03 0.7888879783 0.0244198174 31750.8330
52 -263.5442864481 0.418E-03 0.7890895729 0.0244240876 31931.5840
53 -263.5443141006 0.411E-03 0.7892357227 0.0244305789 32073.9018
54 -263.5443311975 0.404E-03 0.7895036957 0.0244305785 32481.1336
55 -263.5443100255 0.397E-03 0.7892743962 0.0244292512 32716.5055
56 -263.5442619514 0.393E-03 0.7888906326 0.0244239588 32858.7867
57 -263.5443147486 0.389E-03 0.7894351363 0.0244276765 33039.3433
58 -263.5443035208 0.383E-03 0.7891919202 0.0244298758 33411.1656
59 -263.5442622555 0.372E-03 0.7888977693 0.0244241088 33655.7408
60 -263.5443098368 0.369E-03 0.7889836391 0.0244373531 33755.3964
61 -263.5443249020 0.363E-03 0.7892062172 0.0244365641 34023.4285
62 -263.5443276737 0.357E-03 0.7891267087 0.0244387142 34376.1407
63 -263.5442551168 0.359E-03 0.7885076422 0.0244301653 34886.7775
64 -263.5441484283 0.369E-03 0.7878877438 0.0244108515 35281.6098
65 -263.5441383639 0.364E-03 0.7878042679 0.0244101269 35345.5445
67 -263.5441045736 0.355E-03 0.7874890797 0.0244079100 35438.4659
68 -263.5440333692 0.356E-03 0.7869835597 0.0243985484 35755.8917
69 -263.5439673898 0.343E-03 0.7867719140 0.0243808851 36161.2531
70 -263.5439118919 0.343E-03 0.7862375341 0.0243762589 36382.8621
71 -263.5438711257 0.340E-03 0.7859602518 0.0243699277 36763.2604
72 -263.5438491370 0.336E-03 0.7857484202 0.0243677883 37001.3406
74 -263.5439123434 0.334E-03 0.7861881175 0.0243757349 37629.2757
75 -263.5439474755 0.332E-03 0.7863023429 0.0243839157 37778.7646
76 -263.5439511016 0.330E-03 0.7865687629 0.0243770091 37878.1396
77 -263.5439175770 0.328E-03 0.7863536307 0.0243713061 38389.7005
78 -263.5438980915 0.324E-03 0.7863267691 0.0243660266 38785.7038
79 -263.5438928196 0.320E-03 0.7863745197 0.0243640122 39064.6616
80 -263.5438700291 0.317E-03 0.7862289511 0.0243601697 39379.7846
81 -263.5438899778 0.314E-03 0.7864310535 0.0243621826 39682.8284
82 -263.5438581754 0.311E-03 0.7862929564 0.0243560092 39999.0527
83 -263.5438632160 0.308E-03 0.7861699326 0.0243618460 40210.3308
84 -263.5439596057 0.319E-03 0.7867844009 0.0243763601 40392.3376
85 -263.5439133238 0.319E-03 0.7864370478 0.0243695368 40667.8629
86 -263.5439991385 0.315E-03 0.7869621144 0.0243827723 41024.6095
87 -263.5439780662 0.312E-03 0.7866992607 0.0243835578 41435.8112
88 -263.5440199668 0.311E-03 0.7870885094 0.0243881958 41551.0039
89 -263.5440804492 0.313E-03 0.7874545670 0.0243981304 41701.7255
90 -263.5440968007 0.310E-03 0.7876309442 0.0243997239 41930.4318
91 -263.5440346450 0.313E-03 0.7872958240 0.0243888451 42301.4551
92 -263.5439415305 0.315E-03 0.7868806299 0.0243684828 42501.4576
93 -263.5439801146 0.314E-03 0.7870982440 0.0243759501 42706.0526
94 -263.5439587532 0.312E-03 0.7869501111 0.0243730962 42905.5195
95 -263.5439876571 0.310E-03 0.7871883103 0.0243758537 43055.0117
96 -263.5439963469 0.307E-03 0.7872560485 0.0243766305 43129.8526
97 -263.5439863810 0.304E-03 0.7871635267 0.0243753094 43443.4433
98 -263.5439328230 0.305E-03 0.7867654191 0.0243678028 43518.0147
99 -263.5439757064 0.305E-03 0.7869329569 0.0243770430 43699.0046
100 -263.5440039765 0.303E-03 0.7870381625 0.0243832421 43811.1728
101 -263.5440543655 0.305E-03 0.7873473120 0.0243920287 43988.5667
102 -263.5440200738 0.304E-03 0.7871114724 0.0243867761 44077.3346
103 -263.5439880398 0.302E-03 0.7869451841 0.0243806940 44413.4650
104 -263.5440063774 0.299E-03 0.7872195255 0.0243787128 44924.4548
105 -263.5440334153 0.298E-03 0.7872926922 0.0243861356 45226.7415
106 -263.5440129170 0.296E-03 0.7872087402 0.0243814391 45430.1688
108 -263.5440299082 0.291E-03 0.7872847381 0.0243852280 45618.9668
110 -263.5440382713 0.288E-03 0.7874191124 0.0243854579 45810.4739
111 -263.5440410370 0.285E-03 0.7873734893 0.0243875674 46191.8626
112 -263.5440654483 0.284E-03 0.7875400239 0.0243908733 46400.0902
113 -263.5440405967 0.282E-03 0.7874189427 0.0243859250 46555.7066
114 -263.5440887480 0.284E-03 0.7878398397 0.0243907918 46887.7706
115 -263.5440623968 0.283E-03 0.7877158278 0.0243854004 47171.6708
116 -263.5439959383 0.288E-03 0.7872647098 0.0243749630 47316.0538
117 -263.5439842050 0.286E-03 0.7872592706 0.0243711229 47454.7200
119 -263.5440033790 0.277E-03 0.7873122653 0.0243761613 47649.8046
120 -263.5439827718 0.276E-03 0.7871396776 0.0243737686 47962.4340
121 -263.5439873889 0.274E-03 0.7872082973 0.0243735543 48134.5087
122 -263.5439806251 0.271E-03 0.7872421562 0.0243702330 48229.5073
123 -263.5440102754 0.271E-03 0.7874788939 0.0243732722 48678.1371
124 -263.5439823833 0.270E-03 0.7873236705 0.0243681803 49093.6376
125 -263.5440286231 0.272E-03 0.7875914990 0.0243768102 49391.9920
126 -263.5439816705 0.274E-03 0.7872836262 0.0243692161 49880.9979
127 -263.5440407335 0.278E-03 0.7876042302 0.0243801158 50032.1817
128 -263.5440517858 0.276E-03 0.7876425291 0.0243825828 50172.6228
129 -263.5440374446 0.273E-03 0.7875014215 0.0243819119 50454.4266
131 -263.5440227912 0.270E-03 0.7875132884 0.0243764134 50652.4766
132 -263.5440400471 0.268E-03 0.7875434468 0.0243810754 50845.5675
133 -263.5440836522 0.270E-03 0.7877866737 0.0243897860 50968.2176
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.064610 GB ] [ VIRT MEM : 35.716911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249162.362428 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41918303
.. >>>>> [ RES MEM : 31.064610 GB ] [ VIRT MEM : 35.716911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249162.456207 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41918303
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8488897698485656
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40927111
# PT2 -0.13483029 0.00026830
# rPT2 -0.13161962 0.00026191
#
# E+PT2 -263.54410140 0.00026830
# E+rPT2 -263.54089073 0.00026191
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 8.754128120280029E-003
E = -263.409271109555
Variance = 0.787889986339132
PT norm = 0.156184228345376
PT2 = -0.134830287531182
rPT2 = -0.131619622533655
E+PT2 = -263.544101397086 +/- 2.682951784976324E-004
E+rPT2 = -263.540890732089 +/- 2.619063621984136E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.49279072157
Vee = 295.695953782966
Vecp = 0.000000000000000E+000
T = 263.117272743992
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1353 -263.56979666
-0.1375 -263.56782778
-0.1390 -263.56835412
-0.1402 -263.57325026
-0.1410 -263.58052603
-0.1455 -263.57406107
-0.1528 -263.57668490
=========== ===================
* Number of unique beta determinants 4661620
* Number of unique alpha determinants 4833820
.. >>>>> [ RES MEM : 46.052830 GB ] [ VIRT MEM : 58.536060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289641.946359 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886078
* Number of threads for diagonalization 72
* Memory(Gb) 125.5299764461815
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4092711096 0.008754 0.173E-02
2 -263.4172711767 0.011025 0.186E-03

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pyridazine/cc-pvdz/slurm-490138.out
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pyridine/cc-pvdz/pyridine.nofci.out
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@ -3695,3 +3695,831 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4203964200 0.004591 0.399E-03
2 -247.4221579810 0.005131 0.178E-04
3 -247.4221935038 0.005186 0.396E-05
4 -247.4221989766 0.005233 0.613E-06
5 -247.4222004926 0.005268 0.124E-06
6 -247.4222008667 0.005282 0.298E-07
7 -247.4222009349 0.005287 0.418E-08
8 -247.4222009475 0.005286 0.105E-08
9 -247.4222009502 0.005285 0.185E-09
10 -247.4222009507 0.005284 0.288E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.458057 GB ] [ VIRT MEM : 18.481613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11862.591197 s ] [ CPU TIME: 835814.239487 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.380047 GB ] [ VIRT MEM : 12.464020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11863.144566 s ] [ CPU TIME: 835820.725520 s ] <<<<< ..
* Energy of state 1 -247.4222009507290
* S^2 of state 1 0.5284220427696874E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.013802 GB ] [ VIRT MEM : 12.100147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11935.085536 s ] [ CPU TIME: 836774.942652 s ] <<<<< ..
* Number of generators 5240703
.. >>>>> [ RES MEM : 7.013802 GB ] [ VIRT MEM : 12.100147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11935.097346 s ] [ CPU TIME: 836775.790992 s ] <<<<< ..
* Number of selectors 5240703
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -247.4222009507290
.. >>>>> [ RES MEM : 8.000599 GB ] [ VIRT MEM : 13.090717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11938.858503 s ] [ CPU TIME: 836967.990414 s ] <<<<< ..
* Number of generators 5240703
.. >>>>> [ RES MEM : 8.000599 GB ] [ VIRT MEM : 13.090717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11938.869666 s ] [ CPU TIME: 836968.001493 s ] <<<<< ..
* Number of selectors 5240703
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6489993
* Number of fragmented tasks 29813
* Number of threads for PT2 72
* Memory (Gb) 37.19833308015019
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5581896572 0.221E-02 0.7724468312 0.0251340129 752.3324
4 -247.5592137124 0.198E-02 0.7778248446 0.0253487608 924.4546
5 -247.5589230814 0.153E-02 0.7756168168 0.0253116899 1019.6594
6 -247.5586760301 0.126E-02 0.7716445160 0.0253579929 1201.6434
7 -247.5593672097 0.128E-02 0.7740055365 0.0255405874 1238.4640
8 -247.5595888513 0.115E-02 0.7762026645 0.0255465921 1390.9793
9 -247.5596867600 0.101E-02 0.7786157555 0.0255107864 1513.5644
10 -247.5599619740 0.948E-03 0.7798681030 0.0255611085 1590.1763
11 -247.5602463142 0.921E-03 0.7804098522 0.0256565519 1679.5086
12 -247.5602526532 0.839E-03 0.7800774322 0.0256733838 1816.1179
14 -247.5605228400 0.736E-03 0.7806832934 0.0257634341 1975.7073
15 -247.5608270918 0.751E-03 0.7830328620 0.0257976555 2068.5215
16 -247.5607967318 0.703E-03 0.7837071540 0.0257678954 2093.9222
17 -247.5610729699 0.717E-03 0.7853517013 0.0258133526 2115.5145
18 -247.5609937188 0.680E-03 0.7845671941 0.0258107560 2237.6953
19 -247.5609922779 0.641E-03 0.7848605299 0.0257992277 2335.2354
20 -247.5609270546 0.611E-03 0.7843188825 0.0257888819 2478.5433
22 -247.5612281544 0.596E-03 0.7861261167 0.0258419756 2646.4953
24 -247.5612294436 0.547E-03 0.7861630217 0.0258445954 2707.6704
25 -247.5612178949 0.525E-03 0.7861872587 0.0258405469 2850.7024
27 -247.5609553831 0.534E-03 0.7853520790 0.0257729010 2933.6210
28 -247.5610250410 0.519E-03 0.7860999484 0.0257750238 3097.0843
29 -247.5608947686 0.518E-03 0.7853512355 0.0257523148 3215.0815
30 -247.5608210035 0.505E-03 0.7849816962 0.0257366597 3288.5865
31 -247.5604944429 0.589E-03 0.7832338987 0.0256776247 3344.5035
32 -247.5604738848 0.571E-03 0.7830499159 0.0256757883 3443.9604
33 -247.5605485422 0.558E-03 0.7833647587 0.0256898872 3534.9454
34 -247.5603529111 0.539E-03 0.7825744889 0.0256439986 3644.2194
35 -247.5604699416 0.537E-03 0.7831032492 0.0256687841 3709.8484
36 -247.5605615383 0.530E-03 0.7834892251 0.0256902672 3748.7964
37 -247.5605637173 0.515E-03 0.7835066162 0.0256920104 3777.1887
38 -247.5605337460 0.502E-03 0.7833321373 0.0256866840 3843.0038
39 -247.5606915777 0.481E-03 0.7838416863 0.0257304717 3941.0217
40 -247.5608591305 0.498E-03 0.7845003923 0.0257686841 3970.5447
41 -247.5607787166 0.493E-03 0.7838105103 0.0257619898 4095.8872
42 -247.5608505241 0.486E-03 0.7842166903 0.0257737855 4193.3252
43 -247.5609128027 0.479E-03 0.7848115212 0.0257788966 4296.8604
44 -247.5610354524 0.484E-03 0.7852876836 0.0258070688 4328.0703
45 -247.5610938432 0.482E-03 0.7854806756 0.0258234697 4395.9803
46 -247.5610195708 0.477E-03 0.7852159317 0.0258054876 4448.5573
47 -247.5609869034 0.468E-03 0.7850659387 0.0257985294 4492.3607
48 -247.5610071582 0.459E-03 0.7853335768 0.0257976916 4577.7725
49 -247.5612002585 0.447E-03 0.7864716714 0.0258320933 4637.7967
50 -247.5611920554 0.438E-03 0.7866953178 0.0258224830 4713.8634
51 -247.5611592396 0.430E-03 0.7866215764 0.0258137217 4726.0866
52 -247.5611785749 0.422E-03 0.7867369262 0.0258174734 4761.2157
53 -247.5612726039 0.425E-03 0.7872641268 0.0258344998 4772.8193
54 -247.5611935421 0.424E-03 0.7868678713 0.0258186955 4930.5206
55 -247.5613148281 0.418E-03 0.7874307033 0.0258462735 4948.0976
56 -247.5613534849 0.412E-03 0.7874993821 0.0258568487 4955.9374
58 -247.5614289692 0.405E-03 0.7881072259 0.0258663656 5137.6978
61 -247.5614146219 0.409E-03 0.7880891987 0.0258636996 5141.2054
62 -247.5614604215 0.405E-03 0.7883511107 0.0258721167 5205.2227
63 -247.5616536041 0.443E-03 0.7897400670 0.0258981296 5320.3251
67 -247.5615879355 0.449E-03 0.7894086923 0.0258839717 5388.0511
68 -247.5615483161 0.444E-03 0.7892708562 0.0258741284 5390.4414
69 -247.5616387034 0.447E-03 0.7898259831 0.0258887515 5441.2595
70 -247.5617222330 0.430E-03 0.7903033812 0.0259039739 5587.3314
73 -247.5618406458 0.421E-03 0.7911436028 0.0259204138 5596.6150
74 -247.5618141822 0.416E-03 0.7910286336 0.0259148145 5708.6192
76 -247.5618620699 0.406E-03 0.7915331275 0.0259160575 5755.0864
77 -247.5618699146 0.401E-03 0.7915050466 0.0259194670 5827.6614
78 -247.5618667988 0.396E-03 0.7914633895 0.0259193077 5932.4923
80 -247.5618117664 0.382E-03 0.7912207697 0.0259053006 6076.5785
84 -247.5617657024 0.365E-03 0.7909008793 0.0258990653 6137.1734
85 -247.5617992805 0.362E-03 0.7910306818 0.0259067460 6154.2036
86 -247.5618203109 0.359E-03 0.7909864017 0.0259164964 6245.7568
87 -247.5618226943 0.355E-03 0.7910280637 0.0259156692 6331.6888
89 -247.5617704918 0.348E-03 0.7905299112 0.0259128777 6375.1344
91 -247.5618171143 0.336E-03 0.7908751554 0.0259167578 6481.5658
92 -247.5617656489 0.337E-03 0.7904986401 0.0259093034 6510.0088
93 -247.5617792339 0.333E-03 0.7906219625 0.0259103544 6519.5305
96 -247.5617704846 0.323E-03 0.7906764517 0.0259055606 6560.9647
97 -247.5617821176 0.320E-03 0.7907343723 0.0259075305 6662.4090
98 -247.5617731013 0.317E-03 0.7906683573 0.0259060429 6702.5651
100 -247.5617164642 0.319E-03 0.7904081496 0.0258926890 6724.1004
103 -247.5617613580 0.314E-03 0.7906401325 0.0259028613 6821.1290
104 -247.5617056506 0.315E-03 0.7903456097 0.0258918286 6913.2473
105 -247.5616985470 0.313E-03 0.7904192541 0.0258872207 6977.7484
109 -247.5616621499 0.306E-03 0.7901484881 0.0258815378 7038.2195
111 -247.5617004531 0.303E-03 0.7903699342 0.0258892728 7088.1161
113 -247.5617144779 0.298E-03 0.7905184043 0.0258903389 7210.7675
114 -247.5617038952 0.296E-03 0.7904291354 0.0258893669 7213.3931
115 -247.5616540803 0.297E-03 0.7901717878 0.0258808096 7231.6968
116 -247.5617152279 0.301E-03 0.7905589315 0.0258910486 7284.5083
118 -247.5616295202 0.303E-03 0.7900136417 0.0258771409 7289.3457
119 -247.5616366102 0.300E-03 0.7900625596 0.0258779851 7300.4772
120 -247.5616821967 0.301E-03 0.7903445430 0.0258856822 7353.2985
121 -247.5616485101 0.301E-03 0.7901329305 0.0258798179 7442.3620
122 -247.5616449890 0.298E-03 0.7902217661 0.0258763788 7476.8703
123 -247.5616282109 0.296E-03 0.7900053040 0.0258765145 7508.8637
124 -247.5616859320 0.299E-03 0.7902990974 0.0258880550 7616.0406
125 -247.5616711037 0.297E-03 0.7903095366 0.0258827935 7626.3363
126 -247.5616411521 0.297E-03 0.7901165150 0.0258778680 7757.4953
128 -247.5615774184 0.295E-03 0.7896642475 0.0258683763 7808.7687
131 -247.5615752245 0.292E-03 0.7896117011 0.0258684167 7883.6670
133 -247.5616051892 0.288E-03 0.7898319791 0.0258723740 7944.6855
135 -247.5616186453 0.284E-03 0.7898992979 0.0258751047 7978.7721
136 -247.5616255404 0.282E-03 0.7899205328 0.0258765822 7998.6604
137 -247.5616144003 0.280E-03 0.7898725126 0.0258740957 8069.5978
138 -247.5616144026 0.278E-03 0.7898713115 0.0258741904 8127.1594
139 -247.5616155396 0.276E-03 0.7899292522 0.0258725589 8148.4521
142 -247.5616340626 0.275E-03 0.7900764786 0.0258748288 8181.8403
143 -247.5616398736 0.273E-03 0.7901130736 0.0258759811 8242.6553
145 -247.5616204257 0.270E-03 0.7900570143 0.0258712114 8315.4203
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.541775 GB ] [ VIRT MEM : 14.429371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20276.739664 s ] [ CPU TIME: 1428206.817602 s ] <<<<< ..
* Number of generators 5240703
.. >>>>> [ RES MEM : 10.541775 GB ] [ VIRT MEM : 14.429371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20276.751303 s ] [ CPU TIME: 1428206.829155 s ] <<<<< ..
* Number of selectors 5240703
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8387705469663880
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42220095
# PT2 -0.13941947 0.00026965
# rPT2 -0.13590349 0.00026285
#
# E+PT2 -247.56162043 0.00026965
# E+rPT2 -247.55810444 0.00026285
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.284220427696874E-003
E = -247.422200950729
Variance = 0.790057014316526
PT norm = 0.160845302668763
PT2 = -0.139419474926417
rPT2 = -0.135903487083362
E+PT2 = -247.561620425655 +/- 2.696509679390791E-004
E+rPT2 = -247.558104437812 +/- 2.628507018669111E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.841736329440
Vee = 287.758376923115
Vecp = 0.000000000000000E+000
T = 247.139181103701
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1375 -247.57161639
-0.1387 -247.58689061
-0.1421 -247.59136783
-0.1485 -247.61644772
-0.1674 -247.59896290
-0.1999 -247.59330672
-0.2466 -247.59068462
=========== ===================
* Number of unique beta determinants 1074812
* Number of unique alpha determinants 1093201
.. >>>>> [ RES MEM : 10.922176 GB ] [ VIRT MEM : 16.638290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20995.189355 s ] [ CPU TIME: 1478195.223325 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.13586000353098
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4222009514 0.005284 0.372E-03
2 -247.4239114550 0.005931 0.136E-04
3 -247.4239402906 0.005947 0.325E-05
4 -247.4239440559 0.005961 0.212E-06
5 -247.4239446414 0.005959 0.452E-07
6 -247.4239447837 0.005953 0.134E-07
7 -247.4239448200 0.005953 0.257E-08
8 -247.4239448270 0.005951 0.414E-09
9 -247.4239448282 0.005951 0.684E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.437592 GB ] [ VIRT MEM : 28.496185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27358.677170 s ] [ CPU TIME: 1920933.771489 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.750210 GB ] [ VIRT MEM : 16.462967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27359.654814 s ] [ CPU TIME: 1920940.788323 s ] <<<<< ..
* Energy of state 1 -247.4239448282381
* S^2 of state 1 0.5950957558389044E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.471100 GB ] [ VIRT MEM : 13.359039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27504.772107 s ] [ CPU TIME: 1922837.002899 s ] <<<<< ..
* Number of generators 10480714
.. >>>>> [ RES MEM : 9.471100 GB ] [ VIRT MEM : 13.359039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27504.795711 s ] [ CPU TIME: 1922838.698542 s ] <<<<< ..
* Number of selectors 10480714
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4239448282381
.. >>>>> [ RES MEM : 11.308956 GB ] [ VIRT MEM : 15.196468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27512.659601 s ] [ CPU TIME: 1923192.517389 s ] <<<<< ..
* Number of generators 10480714
.. >>>>> [ RES MEM : 11.308956 GB ] [ VIRT MEM : 15.196468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27512.682940 s ] [ CPU TIME: 1923192.540612 s ] <<<<< ..
* Number of selectors 10480714
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 12359797
* Number of fragmented tasks 30016
* Number of threads for PT2 72
* Memory (Gb) 37.74356030963362
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5603056711 0.132E-02 0.7800922184 0.0250398010 1495.9075
4 -247.5597559528 0.104E-02 0.7735509777 0.0250591476 1791.9733
5 -247.5608398418 0.140E-02 0.7797015520 0.0252554872 2141.9350
6 -247.5612319110 0.120E-02 0.7798964462 0.0254023146 2466.0864
7 -247.5609605327 0.104E-02 0.7773762085 0.0254016943 2768.1534
8 -247.5607921393 0.903E-03 0.7757190309 0.0253973825 3060.6383
9 -247.5607307640 0.795E-03 0.7770976735 0.0253249904 3376.5545
10 -247.5613553018 0.957E-03 0.7816369833 0.0253961343 3573.0969
11 -247.5615235910 0.848E-03 0.7819832831 0.0254608318 3601.6976
12 -247.5617890824 0.819E-03 0.7840897729 0.0254875520 3908.5317
13 -247.5623080765 0.920E-03 0.7880491749 0.0255582501 4110.0043
14 -247.5620756126 0.882E-03 0.7872461993 0.0255013843 4410.8936
15 -247.5618948493 0.841E-03 0.7862937799 0.0254701363 4622.4933
17 -247.5618814243 0.767E-03 0.7861917251 0.0254610318 4744.6922
18 -247.5620205641 0.736E-03 0.7869437925 0.0254878085 4898.2455
19 -247.5620212896 0.724E-03 0.7868603501 0.0254890867 5223.3585
20 -247.5622088323 0.712E-03 0.7877335961 0.0255299944 5503.2336
21 -247.5617791513 0.805E-03 0.7845973831 0.0254715398 5549.6657
22 -247.5616156695 0.784E-03 0.7837560488 0.0254414072 5871.2634
23 -247.5616229680 0.749E-03 0.7840462648 0.0254371091 5905.6874
24 -247.5614908694 0.729E-03 0.7830466829 0.0254210820 6157.1133
25 -247.5613364607 0.760E-03 0.7816174507 0.0254124957 6254.9045
27 -247.5613172177 0.703E-03 0.7808020064 0.0254326625 6500.9567
28 -247.5613997704 0.682E-03 0.7814409299 0.0254413097 6873.4214
29 -247.5614067458 0.658E-03 0.7813920147 0.0254432539 7117.8677
30 -247.5613674788 0.637E-03 0.7810869860 0.0254358509 7262.5876
31 -247.5613943950 0.616E-03 0.7813911255 0.0254418784 7469.0454
32 -247.5613262247 0.601E-03 0.7809838424 0.0254314934 7766.5899
33 -247.5616135230 0.652E-03 0.7827761940 0.0254811930 7775.0461
34 -247.5615432917 0.636E-03 0.7828599781 0.0254562743 8115.8823
35 -247.5615524542 0.618E-03 0.7828909351 0.0254556115 8185.3149
36 -247.5613615679 0.630E-03 0.7814181127 0.0254313939 8369.5294
37 -247.5616418248 0.678E-03 0.7833384405 0.0254706433 8493.5935
38 -247.5616652876 0.661E-03 0.7833928458 0.0254742229 8523.0930
39 -247.5617153267 0.645E-03 0.7837988316 0.0254784829 8660.4220
40 -247.5617338846 0.629E-03 0.7839872677 0.0254789193 8795.7770
41 -247.5618243364 0.620E-03 0.7841523682 0.0255046729 9033.0904
42 -247.5617156146 0.615E-03 0.7835079569 0.0254853928 9315.5874
43 -247.5617657032 0.613E-03 0.7833594072 0.0255095772 9561.6344
45 -247.5618280653 0.587E-03 0.7837770260 0.0255178125 9734.7826
47 -247.5617149405 0.569E-03 0.7831608343 0.0255008767 10010.4773
48 -247.5617534439 0.549E-03 0.7833187399 0.0255084697 10054.4972
49 -247.5617193455 0.539E-03 0.7832051880 0.0254991689 10201.8277
50 -247.5617704736 0.530E-03 0.7834889256 0.0255084999 10414.9169
51 -247.5616469554 0.534E-03 0.7827647909 0.0254869400 10504.1684
52 -247.5616613646 0.526E-03 0.7827001105 0.0254941099 10584.6284
53 -247.5616605050 0.516E-03 0.7826639758 0.0254942221 10611.7844
54 -247.5615979516 0.510E-03 0.7824058285 0.0254807849 10880.1754
55 -247.5615590800 0.502E-03 0.7820406277 0.0254786212 10934.5544
56 -247.5614572379 0.503E-03 0.7814718845 0.0254597375 10996.2011
58 -247.5614006603 0.493E-03 0.7810692937 0.0254495903 11173.2678
59 -247.5614304057 0.486E-03 0.7811245427 0.0254586161 11198.1343
60 -247.5614949666 0.482E-03 0.7816186465 0.0254670495 11359.9678
61 -247.5614474718 0.476E-03 0.7812397436 0.0254611718 11422.9423
63 -247.5614041546 0.462E-03 0.7811070707 0.0254523612 11591.8245
64 -247.5613566280 0.457E-03 0.7808028271 0.0254440656 11699.2823
65 -247.5613517446 0.450E-03 0.7808336580 0.0254428315 11739.4787
68 -247.5614283158 0.429E-03 0.7815864895 0.0254467365 11847.9146
69 -247.5614661412 0.424E-03 0.7817506521 0.0254553542 12122.1181
71 -247.5615643748 0.418E-03 0.7824074719 0.0254707885 12281.3975
73 -247.5615894800 0.408E-03 0.7825410525 0.0254749024 12330.9958
74 -247.5615477077 0.404E-03 0.7822622297 0.0254674438 12571.4632
75 -247.5615989782 0.402E-03 0.7824766485 0.0254786859 12592.2087
77 -247.5616481545 0.393E-03 0.7827256207 0.0254887554 12738.0484
78 -247.5617726399 0.394E-03 0.7834991500 0.0255090704 13008.7904
80 -247.5617633914 0.385E-03 0.7834060523 0.0255082471 13080.0033
81 -247.5617015330 0.386E-03 0.7830445580 0.0254974461 13176.4674
82 -247.5616579432 0.383E-03 0.7828835664 0.0254869576 13261.8856
84 -247.5616492553 0.375E-03 0.7826731164 0.0254890311 13422.2304
86 -247.5617388202 0.372E-03 0.7832779996 0.0255020900 13517.2336
87 -247.5617415089 0.368E-03 0.7832775436 0.0255030194 13773.1723
90 -247.5617063470 0.358E-03 0.7831597173 0.0254939168 13848.4875
91 -247.5616636387 0.357E-03 0.7828594711 0.0254878686 13976.9864
92 -247.5617389159 0.361E-03 0.7833168568 0.0255000588 14052.2179
93 -247.5617562075 0.357E-03 0.7834942784 0.0255009245 14239.1307
95 -247.5617384516 0.353E-03 0.7835124134 0.0254933256 14294.4661
97 -247.5618121743 0.352E-03 0.7839680800 0.0255059105 14401.7875
98 -247.5618387353 0.344E-03 0.7841920780 0.0255081349 14580.4744
100 -247.5618599145 0.338E-03 0.7842254981 0.0255138513 14658.8745
103 -247.5618081495 0.330E-03 0.7838302755 0.0255073590 14774.9684
104 -247.5618022601 0.327E-03 0.7837478924 0.0255073771 14928.1487
105 -247.5618180740 0.324E-03 0.7837792610 0.0255119348 15042.6064
107 -247.5618885138 0.331E-03 0.7842265350 0.0255234403 15134.1942
109 -247.5618177710 0.326E-03 0.7838390942 0.0255098052 15222.0569
111 -247.5618187293 0.320E-03 0.7837913092 0.0255112536 15354.1394
113 -247.5617301374 0.321E-03 0.7832000820 0.0254974381 15497.9623
114 -247.5617229944 0.318E-03 0.7832067748 0.0254939936 15651.3614
115 -247.5617309729 0.315E-03 0.7832780099 0.0254945800 15740.3695
118 -247.5617089035 0.309E-03 0.7831268534 0.0254918737 15827.0938
120 -247.5616746669 0.307E-03 0.7829394242 0.0254854390 15986.2257
121 -247.5616620711 0.305E-03 0.7828964903 0.0254820290 16032.2833
123 -247.5616549179 0.297E-03 0.7827854266 0.0254847740 16193.0924
124 -247.5616902294 0.297E-03 0.7829970048 0.0254909146 16403.6285
125 -247.5616935389 0.294E-03 0.7830756340 0.0254897915 16464.5424
126 -247.5617256795 0.294E-03 0.7833412837 0.0254937077 16632.3673
128 -247.5617166848 0.289E-03 0.7832278263 0.0254931695 16729.1128
129 -247.5617041888 0.287E-03 0.7832205074 0.0254894048 16811.4701
131 -247.5617521794 0.292E-03 0.7835594607 0.0254960494 16892.3575
134 -247.5617373435 0.286E-03 0.7834454162 0.0254943030 17082.8044
135 -247.5617497555 0.280E-03 0.7834239250 0.0254999998 17133.0397
137 -247.5617095326 0.278E-03 0.7831350103 0.0254946062 17295.1665
138 -247.5617051877 0.276E-03 0.7831431549 0.0254927480 17334.9214
139 -247.5617096352 0.274E-03 0.7830822720 0.0254956411 17377.7414
140 -247.5617250233 0.273E-03 0.7831878845 0.0254978099 17445.1953
141 -247.5617271587 0.271E-03 0.7831763929 0.0254988538 17487.7427
142 -247.5617334138 0.269E-03 0.7832206053 0.0254996898 17526.2555
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.855461 GB ] [ VIRT MEM : 17.725525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45080.956397 s ] [ CPU TIME: 3173239.533881 s ] <<<<< ..
* Number of generators 10480714
.. >>>>> [ RES MEM : 13.855461 GB ] [ VIRT MEM : 17.725525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45080.978963 s ] [ CPU TIME: 3173239.555893 s ] <<<<< ..
* Number of selectors 10480714
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8406371728836891
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42394483
# PT2 -0.13778859 0.00026890
# rPT2 -0.13436239 0.00026221
#
# E+PT2 -247.56173341 0.00026890
# E+rPT2 -247.55830721 0.00026221
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.950957558389044E-003
E = -247.423944828238
Variance = 0.783220605322811
PT norm = 0.159686222823916
PT2 = -0.137788585515676
rPT2 = -0.134362386348409
E+PT2 = -247.561733413754 +/- 2.688964905077582E-004
E+rPT2 = -247.558307214587 +/- 2.622102114635931E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.843761107747
Vee = 287.754964393973
Vecp = 0.000000000000000E+000
T = 247.142874533641
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1359 -247.57598651
-0.1375 -247.57372675
-0.1387 -247.58180683
-0.1421 -247.58778768
-0.1485 -247.61116920
-0.1674 -247.59850747
-0.1999 -247.59337430
=========== ===================
* Number of unique beta determinants 1868831
* Number of unique alpha determinants 1870544
.. >>>>> [ RES MEM : 15.150135 GB ] [ VIRT MEM : 22.244110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47588.105781 s ] [ CPU TIME: 3346400.290631 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 33.33850187435746
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4239448284 0.005951 0.504E-03
2 -247.4262684171 0.006832 0.216E-04
3 -247.4263101814 0.006878 0.497E-05
4 -247.4263159742 0.006910 0.194E-06
5 -247.4263165561 0.006919 0.335E-07
6 -247.4263166333 0.006920 0.843E-08
7 -247.4263166528 0.006922 0.157E-08
8 -247.4263166572 0.006922 0.262E-09
9 -247.4263166580 0.006922 0.587E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.528412 GB ] [ VIRT MEM : 46.308578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69937.036262 s ] [ CPU TIME: 4890792.212972 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.997303 GB ] [ VIRT MEM : 22.087368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69938.998996 s ] [ CPU TIME: 4890799.449113 s ] <<<<< ..
* Energy of state 1 -247.4263166580477
* S^2 of state 1 0.6921785614996996E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.391491 GB ] [ VIRT MEM : 18.269909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70214.569775 s ] [ CPU TIME: 4894479.684734 s ] <<<<< ..
* Number of generators 20959711
.. >>>>> [ RES MEM : 14.391491 GB ] [ VIRT MEM : 18.269909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70214.615487 s ] [ CPU TIME: 4894482.968160 s ] <<<<< ..
* Number of selectors 20959711
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4263166580477
.. >>>>> [ RES MEM : 17.988495 GB ] [ VIRT MEM : 21.867409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70233.715055 s ] [ CPU TIME: 4895400.925113 s ] <<<<< ..
* Number of generators 20959711
.. >>>>> [ RES MEM : 17.988495 GB ] [ VIRT MEM : 21.867409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70233.758735 s ] [ CPU TIME: 4895400.968629 s ] <<<<< ..
* Number of selectors 20959711
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22838282
* Number of fragmented tasks 30238
* Number of threads for PT2 72
* Memory (Gb) 38.80861152324825
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -247.5580931972 0.840E-03 0.7617787537 0.0239518719 2579.7978
4 -247.5583438846 0.660E-03 0.7588648489 0.0241356691 2983.9662
5 -247.5590947992 0.945E-03 0.7619179777 0.0243121379 3528.9151
6 -247.5595710510 0.912E-03 0.7626965332 0.0244599501 4097.9664
7 -247.5598241334 0.808E-03 0.7620459561 0.0245792717 4643.0753
8 -247.5593267858 0.750E-03 0.7590591718 0.0245081044 5116.1852
9 -247.5589479121 0.765E-03 0.7558826793 0.0244721520 5699.8692
10 -247.5595914974 0.951E-03 0.7585441889 0.0246198190 5954.5732
11 -247.5597986995 0.869E-03 0.7579971912 0.0247238982 6156.1208
12 -247.5595702371 0.825E-03 0.7574239861 0.0246602098 6587.3670
13 -247.5600582198 0.907E-03 0.7603052882 0.0247515716 6950.3332
14 -247.5602954432 0.873E-03 0.7616071664 0.0247963922 7372.2328
15 -247.5608481519 0.987E-03 0.7649038428 0.0248932635 7862.9932
16 -247.5606377083 0.947E-03 0.7631451524 0.0248710047 7907.1996
17 -247.5604769311 0.903E-03 0.7622159803 0.0248437060 8233.3904
18 -247.5605911345 0.859E-03 0.7629880786 0.0248634467 8530.1616
19 -247.5608828562 0.810E-03 0.7647734507 0.0249133777 9057.6680
20 -247.5609024663 0.769E-03 0.7652948010 0.0249049030 9557.4520
21 -247.5608249050 0.735E-03 0.7651724549 0.0248874163 9733.3895
22 -247.5607150599 0.709E-03 0.7647899213 0.0248592175 10042.1443
23 -247.5610282519 0.747E-03 0.7661877332 0.0249261541 10246.4858
24 -247.5610537364 0.716E-03 0.7661024992 0.0249396859 10561.2425
25 -247.5610022663 0.710E-03 0.7659000337 0.0249235176 10903.4667
27 -247.5610517788 0.674E-03 0.7662521404 0.0249307647 11425.6064
28 -247.5609637597 0.655E-03 0.7657113707 0.0249134069 11827.6625
29 -247.5610356004 0.636E-03 0.7661558664 0.0249239855 12317.7558
30 -247.5610231771 0.614E-03 0.7660409707 0.0249231844 12785.3964
31 -247.5609580479 0.598E-03 0.7657851688 0.0249097676 12983.8292
32 -247.5611067989 0.598E-03 0.7665254317 0.0249406146 13390.5327
33 -247.5611458065 0.580E-03 0.7666819377 0.0249493327 13660.2777
34 -247.5612137356 0.564E-03 0.7673433344 0.0249524016 14046.3835
35 -247.5612587216 0.550E-03 0.7673759969 0.0249645604 14363.6213
36 -247.5613857324 0.549E-03 0.7679659030 0.0249902396 14511.7880
37 -247.5614268082 0.536E-03 0.7686724359 0.0249840922 14602.9276
38 -247.5614081224 0.522E-03 0.7685530726 0.0249784631 14789.4438
39 -247.5616552721 0.545E-03 0.7700902501 0.0250190363 15070.1676
40 -247.5617275488 0.536E-03 0.7706366010 0.0250255081 15218.2565
41 -247.5616393900 0.530E-03 0.7700861856 0.0250104434 15636.5589
42 -247.5616599058 0.518E-03 0.7699891293 0.0250205033 16127.9245
43 -247.5615187587 0.525E-03 0.7691044252 0.0249974549 16512.3481
44 -247.5614765815 0.515E-03 0.7688832888 0.0249881451 16515.1005
45 -247.5614089079 0.508E-03 0.7687246443 0.0249695195 16830.3515
47 -247.5613683366 0.495E-03 0.7686937230 0.0249607668 17260.2895
48 -247.5613443701 0.485E-03 0.7685324252 0.0249567706 17507.9665
49 -247.5616160151 0.508E-03 0.7700679962 0.0250084298 17703.5386
50 -247.5616540136 0.499E-03 0.7700001900 0.0250251711 18093.3218
51 -247.5616754973 0.490E-03 0.7701205645 0.0250286568 18226.9786
52 -247.5616577375 0.480E-03 0.7699187565 0.0250297629 18441.6435
53 -247.5616521162 0.473E-03 0.7698075323 0.0250328813 18477.3497
54 -247.5616326649 0.465E-03 0.7696820602 0.0250319029 18759.6345
55 -247.5615737678 0.460E-03 0.7693386223 0.0250213295 19155.6555
58 -247.5615695828 0.444E-03 0.7693951490 0.0250181339 19511.7734
59 -247.5614371725 0.442E-03 0.7685644996 0.0249968994 19562.7605
60 -247.5615644379 0.453E-03 0.7693925694 0.0250166719 19615.6693
61 -247.5616487774 0.453E-03 0.7699807800 0.0250284662 19770.4806
62 -247.5616265679 0.447E-03 0.7697225019 0.0250285363 19960.0455
63 -247.5616785504 0.442E-03 0.7699949406 0.0250376143 20133.2699
64 -247.5615405452 0.457E-03 0.7690986480 0.0250156124 20279.3695
67 -247.5616261839 0.446E-03 0.7695942489 0.0250311181 20343.0886
68 -247.5616810251 0.438E-03 0.7700363603 0.0250372344 20523.4654
69 -247.5617137256 0.433E-03 0.7700956240 0.0250473617 20837.8403
70 -247.5617087338 0.427E-03 0.7701154485 0.0250447148 20978.8656
71 -247.5617577500 0.423E-03 0.7704839957 0.0250521120 21193.2346
72 -247.5617346303 0.418E-03 0.7703981537 0.0250473529 21328.4456
73 -247.5617243409 0.412E-03 0.7702636801 0.0250464220 21332.7456
74 -247.5617124801 0.407E-03 0.7701960236 0.0250434606 21652.5496
76 -247.5617743327 0.400E-03 0.7704569408 0.0250571709 21873.2745
77 -247.5617826173 0.394E-03 0.7705422971 0.0250576352 22122.5385
78 -247.5617107839 0.389E-03 0.7701201167 0.0250435675 22276.0506
79 -247.5617063934 0.384E-03 0.7700320814 0.0250440765 22528.3915
80 -247.5616700689 0.381E-03 0.7698856246 0.0250353767 22711.0225
81 -247.5617191381 0.380E-03 0.7702252708 0.0250419430 22965.4545
82 -247.5617822392 0.380E-03 0.7706654699 0.0250511808 22983.2045
84 -247.5617505333 0.372E-03 0.7704014979 0.0250473443 23136.1905
85 -247.5616832012 0.374E-03 0.7699060206 0.0250381737 23445.3648
86 -247.5616651294 0.370E-03 0.7698173936 0.0250334127 23535.7785
87 -247.5616737695 0.365E-03 0.7699493250 0.0250334766 23717.5316
89 -247.5617287043 0.358E-03 0.7703804016 0.0250389616 23909.6774
90 -247.5617608653 0.355E-03 0.7705067562 0.0250460822 23962.4570
91 -247.5617572718 0.351E-03 0.7706421538 0.0250415796 24282.8935
92 -247.5617972126 0.350E-03 0.7708885391 0.0250487169 24469.7014
94 -247.5618673806 0.347E-03 0.7714228441 0.0250573363 24720.7118
96 -247.5618295245 0.341E-03 0.7709550475 0.0250573643 24815.3427
97 -247.5618093239 0.338E-03 0.7708900452 0.0250522693 24985.4817
98 -247.5618124134 0.338E-03 0.7709706050 0.0250506024 25064.9708
100 -247.5618160036 0.332E-03 0.7709067299 0.0250537286 25253.0335
101 -247.5617834462 0.330E-03 0.7707265654 0.0250476828 25342.0565
103 -247.5617369860 0.326E-03 0.7704641025 0.0250392646 25636.1403
104 -247.5617323943 0.323E-03 0.7704716243 0.0250377810 25916.6746
105 -247.5617463627 0.320E-03 0.7705145759 0.0250409946 26037.3855
106 -247.5617367324 0.317E-03 0.7705279233 0.0250377127 26153.0295
107 -247.5617154619 0.315E-03 0.7702970435 0.0250369871 26217.9954
108 -247.5617036674 0.317E-03 0.7702642555 0.0250336838 26305.8656
109 -247.5616818047 0.315E-03 0.7701880187 0.0250291184 26312.5647
110 -247.5616574616 0.313E-03 0.7701512078 0.0250218690 26337.1665
111 -247.5616247455 0.312E-03 0.7698886953 0.0250185321 26475.5636
112 -247.5615816778 0.312E-03 0.7695725887 0.0250126906 26719.4919
113 -247.5616195558 0.312E-03 0.7697986010 0.0250191665 26838.0875
114 -247.5615920347 0.310E-03 0.7696332714 0.0250143500 27154.6195
117 -247.5615715323 0.304E-03 0.7694375840 0.0250132712 27255.9245
119 -247.5615608441 0.299E-03 0.7695284935 0.0250067287 27330.8146
120 -247.5615697197 0.297E-03 0.7696495660 0.0250061725 27612.2377
121 -247.5615540107 0.293E-03 0.7695740939 0.0250036909 27698.5325
122 -247.5615417053 0.291E-03 0.7694952173 0.0250021227 27735.6295
123 -247.5615557875 0.289E-03 0.7696889839 0.0250019647 28131.0049
124 -247.5615525837 0.286E-03 0.7697435290 0.0249999073 28300.6813
125 -247.5616623263 0.305E-03 0.7705045436 0.0250163952 28473.0284
126 -247.5616654384 0.302E-03 0.7705301669 0.0250166163 28779.3935
128 -247.5617207369 0.310E-03 0.7710194885 0.0250219195 28919.3975
129 -247.5616797417 0.310E-03 0.7707467432 0.0250158411 28954.7856
131 -247.5616665709 0.306E-03 0.7706701062 0.0250139155 29180.0526
132 -247.5617052702 0.306E-03 0.7708389264 0.0250220244 29218.1237
133 -247.5617133485 0.304E-03 0.7708285653 0.0250251891 29280.8158
134 -247.5617006853 0.302E-03 0.7707604773 0.0250226567 29467.5926
135 -247.5616883251 0.300E-03 0.7706441345 0.0250220480 29712.1451
137 -247.5616628126 0.293E-03 0.7703344702 0.0250229644 29934.0925
139 -247.5616821899 0.290E-03 0.7704551483 0.0250263135 30133.6587
140 -247.5617268941 0.291E-03 0.7707594275 0.0250329032 30271.7575
142 -247.5617009019 0.288E-03 0.7706353425 0.0250274147 30304.0845
143 -247.5616487284 0.291E-03 0.7702811162 0.0250203337 30640.5615
144 -247.5616666501 0.289E-03 0.7703810727 0.0250233571 30845.9015
146 -247.5616630542 0.282E-03 0.7704766132 0.0250184688 30932.1276
147 -247.5616763142 0.280E-03 0.7705731673 0.0250210377 30998.8206
148 -247.5617142351 0.281E-03 0.7707574742 0.0250283415 31074.0406
149 -247.5616890735 0.280E-03 0.7705639862 0.0250249403 31238.5065
150 -247.5617114295 0.279E-03 0.7706966806 0.0250293119 31396.9875
152 -247.5617324702 0.283E-03 0.7708340686 0.0250325172 31686.7377
153 -247.5617392475 0.281E-03 0.7709240304 0.0250324517 31874.2176
154 -247.5617467098 0.279E-03 0.7709571982 0.0250344745 32039.0517
155 -247.5617717168 0.279E-03 0.7711170080 0.0250384468 32259.7665
157 -247.5617529540 0.276E-03 0.7709537824 0.0250363893 32501.8814
159 -247.5617971870 0.273E-03 0.7712473511 0.0250428247 32513.7307
160 -247.5617998117 0.272E-03 0.7712822604 0.0250427285 32649.9693
161 -247.5617828130 0.271E-03 0.7712078108 0.0250389067 32809.8532
162 -247.5618105446 0.270E-03 0.7712880446 0.0250460452 32876.7207
163 -247.5618420261 0.271E-03 0.7714656228 0.0250516735 33031.2899
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.837433 GB ] [ VIRT MEM : 26.802673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103345.738150 s ] [ CPU TIME: 7261114.060156 s ] <<<<< ..
* Number of generators 20959711
.. >>>>> [ RES MEM : 22.837433 GB ] [ VIRT MEM : 26.802673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103345.784587 s ] [ CPU TIME: 7261114.105762 s ] <<<<< ..
* Number of selectors 20959711
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8432276453681288
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42631666
# PT2 -0.13552537 0.00027056
# rPT2 -0.13221321 0.00026395
#
# E+PT2 -247.56184203 0.00027056
# E+rPT2 -247.55852986 0.00026395
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 6.921785614996996E-003
E = -247.426316658048
Variance = 0.771465622807162
PT norm = 0.158277204616956
PT2 = -0.135525368036269
rPT2 = -0.132213205967796
E+PT2 = -247.561842026084 +/- 2.705583605626055E-004
E+rPT2 = -247.558529864015 +/- 2.639460698000091E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977351895
Ven = -988.844837702352
Vee = 287.749457451360
Vecp = 0.000000000000000E+000
T = 247.147086241050
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1344 -247.57222680
-0.1359 -247.57368075
-0.1375 -247.57334873
-0.1387 -247.57812408
-0.1421 -247.58384047
-0.1485 -247.60511763
-0.1674 -247.59749169
=========== ===================
* Number of unique beta determinants 2998146
* Number of unique alpha determinants 3046432
.. >>>>> [ RES MEM : 25.752209 GB ] [ VIRT MEM : 34.808094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113218.517785 s ] [ CPU TIME: 7930675.421165 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.62475753203034
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4263166583 0.006922 0.899E-03
2 -247.4304953770 0.008431 0.568E-04
3 -247.4305808058 0.008512 0.102E-04
4 -247.4305946678 0.008573 0.375E-06
5 -247.4305958630 0.008581 0.771E-07
6 -247.4305960228 0.008583 0.149E-07

11577
pyridine/cc-pvdz/slurm-490268.out
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362
pyrimidine/cc-pvdz/pyrimidine.nofci.out
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@ -4363,3 +4363,365 @@ Iter Energy S^2 Residual
26 -263.5797299820 0.822E-03 0.8122322556 0.0249653114 10412.3421
27 -263.5797969055 0.793E-03 0.8124360359 0.0249807014 10825.6221
28 -263.5797171955 0.768E-03 0.8112592723 0.0249863374 11401.6571
29 -263.5794692636 0.782E-03 0.8094093371 0.0249513463 11995.0876
30 -263.5795507270 0.760E-03 0.8102888800 0.0249509225 12252.1480
31 -263.5794566583 0.741E-03 0.8096990794 0.0249384000 12409.7701
32 -263.5795870581 0.729E-03 0.8105574276 0.0249583209 12878.2969
33 -263.5797128873 0.694E-03 0.8113099646 0.0249788189 13071.5142
34 -263.5795523943 0.692E-03 0.8105280331 0.0249470420 13508.7832
35 -263.5795836298 0.673E-03 0.8107402360 0.0249490570 13871.8142
36 -263.5795535939 0.655E-03 0.8104714010 0.0249460174 13974.7865
37 -263.5797131528 0.656E-03 0.8110434675 0.0249839517 14173.3954
38 -263.5797561143 0.618E-03 0.8115317900 0.0249807128 14259.0031
39 -263.5797792343 0.603E-03 0.8119147913 0.0249773099 14495.6842
40 -263.5799096876 0.602E-03 0.8128594034 0.0249950245 14752.9071
41 -263.5798265774 0.593E-03 0.8124842678 0.0249764535 15189.6602
42 -263.5796572047 0.603E-03 0.8114331263 0.0249472267 15527.7193
43 -263.5794650174 0.610E-03 0.8101816629 0.0249163855 15981.0662
45 -263.5796078817 0.596E-03 0.8112960126 0.0249314724 16260.9802
47 -263.5793121285 0.618E-03 0.8088635125 0.0249018022 16715.5019
48 -263.5792523521 0.608E-03 0.8086422488 0.0248864142 16870.5971
49 -263.5791937777 0.598E-03 0.8084489167 0.0248711345 17055.9981
50 -263.5791687627 0.587E-03 0.8082289886 0.0248681544 17307.1811
51 -263.5793083431 0.592E-03 0.8092131660 0.0248887632 17389.6801
52 -263.5791627671 0.590E-03 0.8083163686 0.0248660641 17646.6460
53 -263.5790554835 0.589E-03 0.8076706754 0.0248471721 17712.9342
54 -263.5789886527 0.581E-03 0.8075305721 0.0248293262 18080.5196
55 -263.5788986807 0.578E-03 0.8070374829 0.0248117037 18131.4661
57 -263.5789850973 0.561E-03 0.8074327077 0.0248292423 18205.4751
58 -263.5791251989 0.569E-03 0.8083068830 0.0248519954 18494.6871
60 -263.5790930203 0.524E-03 0.8082978814 0.0248399068 18524.3067
61 -263.5791231005 0.516E-03 0.8085933453 0.0248431612 18607.7391
62 -263.5790840147 0.509E-03 0.8084155814 0.0248345572 18833.5361
63 -263.5791011154 0.501E-03 0.8085163822 0.0248375429 19220.0591
65 -263.5790171131 0.490E-03 0.8078178976 0.0248277143 19224.6171
67 -263.5791625290 0.487E-03 0.8089128550 0.0248464206 19368.1444
68 -263.5790868964 0.485E-03 0.8086464906 0.0248282418 19433.0052
69 -263.5791439829 0.482E-03 0.8090380120 0.0248365067 19716.2154
71 -263.5792000028 0.475E-03 0.8092169820 0.0248506753 20001.8470
72 -263.5792371988 0.469E-03 0.8095238248 0.0248544776 20004.8971
73 -263.5792305276 0.463E-03 0.8095393999 0.0248510591 20225.9231
74 -263.5793031380 0.462E-03 0.8100269883 0.0248629903 20596.0952
76 -263.5793896261 0.456E-03 0.8106238269 0.0248749140 20728.6161
77 -263.5794062910 0.451E-03 0.8107005402 0.0248782164 20973.5383
78 -263.5793474261 0.449E-03 0.8102931619 0.0248690532 21125.5191
79 -263.5794020883 0.431E-03 0.8106580761 0.0248766903 21252.0809
80 -263.5793638073 0.428E-03 0.8103804897 0.0248718490 21527.0751
81 -263.5793870715 0.423E-03 0.8103842857 0.0248803721 21777.0071
83 -263.5793718077 0.418E-03 0.8104090201 0.0248737541 21870.6995
84 -263.5794002125 0.414E-03 0.8106025711 0.0248779628 21976.6210
85 -263.5794100661 0.409E-03 0.8106260873 0.0248807291 21986.4611
86 -263.5794315894 0.405E-03 0.8108415671 0.0248825446 22298.8912
87 -263.5794690710 0.402E-03 0.8110815320 0.0248888032 22445.6751
88 -263.5794644088 0.397E-03 0.8110348574 0.0248890942 22586.9483
90 -263.5794714796 0.384E-03 0.8111736912 0.0248861376 22748.1184
91 -263.5794509461 0.380E-03 0.8111348055 0.0248797733 22975.0752
92 -263.5794779693 0.377E-03 0.8113475722 0.0248826881 23188.7921
94 -263.5794543500 0.369E-03 0.8113143342 0.0248757682 23349.7031
96 -263.5794590164 0.358E-03 0.8114258125 0.0248733119 23552.0191
97 -263.5794013671 0.359E-03 0.8110998660 0.0248625628 23673.6113
100 -263.5793753449 0.349E-03 0.8107973377 0.0248618847 23744.6121
101 -263.5793575845 0.346E-03 0.8107030125 0.0248590142 23999.6660
103 -263.5793482346 0.340E-03 0.8106914834 0.0248565099 24253.7162
104 -263.5793453893 0.337E-03 0.8107204978 0.0248550382 24449.5061
105 -263.5793426378 0.333E-03 0.8107028013 0.0248544522 24675.3811
107 -263.5793520723 0.325E-03 0.8107782113 0.0248546594 24697.5671
108 -263.5793272821 0.323E-03 0.8106902417 0.0248493676 24856.6769
109 -263.5792865778 0.322E-03 0.8104295971 0.0248427304 24944.4944
111 -263.5792241851 0.321E-03 0.8100729942 0.0248319782 25139.8965
113 -263.5792956055 0.320E-03 0.8104487495 0.0248447876 25459.5451
115 -263.5793678425 0.319E-03 0.8110342521 0.0248522925 25742.4701
117 -263.5794051910 0.317E-03 0.8113070758 0.0248579481 25825.1132
119 -263.5794354332 0.312E-03 0.8115424881 0.0248621230 25912.0973
120 -263.5794393565 0.310E-03 0.8115272017 0.0248636848 26097.1941
122 -263.5794247912 0.305E-03 0.8114710122 0.0248607293 26202.1030
123 -263.5794582218 0.304E-03 0.8116100099 0.0248682829 26560.5111
124 -263.5794328095 0.303E-03 0.8114022484 0.0248653442 26730.7714
125 -263.5795170553 0.312E-03 0.8118260055 0.0248816214 26965.6761
126 -263.5794768638 0.312E-03 0.8116007416 0.0248742918 27116.8871
127 -263.5794868056 0.310E-03 0.8116936766 0.0248745581 27259.9460
129 -263.5794531615 0.306E-03 0.8114128272 0.0248707034 27527.9358
131 -263.5794907909 0.304E-03 0.8119157813 0.0248683805 27616.0131
133 -263.5795259331 0.300E-03 0.8121682419 0.0248726555 27685.5552
134 -263.5795299025 0.298E-03 0.8120918002 0.0248765086 27851.6741
136 -263.5795550292 0.294E-03 0.8122759286 0.0248804034 27852.8142
137 -263.5795356730 0.293E-03 0.8121944111 0.0248762466 28183.3950
138 -263.5795209321 0.291E-03 0.8121138879 0.0248735783 28453.6871
142 -263.5795684748 0.280E-03 0.8123465215 0.0248825113 28559.5711
143 -263.5795979301 0.280E-03 0.8124965879 0.0248883909 28722.2501
144 -263.5795959952 0.278E-03 0.8125645856 0.0248861319 28975.8705
147 -263.5795673192 0.277E-03 0.8124784633 0.0248788225 29171.2601
148 -263.5795642677 0.276E-03 0.8124730767 0.0248776560 29185.8593
149 -263.5795847157 0.274E-03 0.8126805699 0.0248790109 29253.9058
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.700558 GB ] [ VIRT MEM : 26.027325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98691.467066 s ] [ CPU TIME: 6910900.399046 s ] <<<<< ..
* Number of generators 20958289
.. >>>>> [ RES MEM : 21.700558 GB ] [ VIRT MEM : 26.027325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98691.514170 s ] [ CPU TIME: 6910900.445483 s ] <<<<< ..
* Number of selectors 20958289
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8432793153441739
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44103915
# PT2 -0.13854556 0.00027448
# rPT2 -0.13518236 0.00026781
#
# E+PT2 -263.57958472 0.00027448
# E+rPT2 -263.57622151 0.00026781
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 7.016544514536804E-003
E = -263.441039152704
Variance = 0.812680569851724
PT norm = 0.157730817857804
PT2 = -0.138545562968998
rPT2 = -0.135182359571449
E+PT2 = -263.579584715673 +/- 2.744762064601257E-004
E+rPT2 = -263.576221512275 +/- 2.678132770213857E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.54074660631
Vee = 296.732937561657
Vecp = 0.000000000000000E+000
T = 263.115229670501
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1375 -263.59060822
-0.1386 -263.60980412
-0.1402 -263.60851645
-0.1414 -263.61053075
-0.1446 -263.61308029
-0.1519 -263.61313459
-0.1685 -263.61472588
=========== ===================
* Number of unique beta determinants 3025660
* Number of unique alpha determinants 3083816
.. >>>>> [ RES MEM : 25.186810 GB ] [ VIRT MEM : 34.754776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108671.250146 s ] [ CPU TIME: 7589066.939810 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.73519567027688
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4410391529 0.007017 0.886E-03
2 -263.4452743480 0.008495 0.566E-04
3 -263.4453654382 0.008577 0.110E-04
4 -263.4453802767 0.008639 0.347E-06
5 -263.4453814615 0.008649 0.701E-07
6 -263.4453816080 0.008648 0.127E-07
7 -263.4453816446 0.008647 0.214E-08
8 -263.4453816521 0.008647 0.394E-09
9 -263.4453816533 0.008647 0.642E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 63.930397 GB ] [ VIRT MEM : 82.856171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197428.162365 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.867905 GB ] [ VIRT MEM : 34.416210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197432.120960 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.4453816533453
* S^2 of state 1 0.8647023235895541E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.536186 GB ] [ VIRT MEM : 27.879402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198015.081576 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41916380
.. >>>>> [ RES MEM : 23.536186 GB ] [ VIRT MEM : 27.879402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198015.171894 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41916380
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4453816533453
.. >>>>> [ RES MEM : 31.037060 GB ] [ VIRT MEM : 35.383648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198054.753229 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41916380
.. >>>>> [ RES MEM : 31.037060 GB ] [ VIRT MEM : 35.383648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198054.840494 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41916380
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43626060
* Number of fragmented tasks 29102
* Number of threads for PT2 72
* Memory (Gb) 36.89274547472596
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5810112516 0.211E-02 0.8040469179 0.0240934565 4257.2444
4 -263.5810341901 0.145E-02 0.8027202234 0.0241470816 5264.4053
5 -263.5810131471 0.110E-02 0.8024948518 0.0241572274 6173.2343
6 -263.5814961621 0.102E-02 0.8057371755 0.0242445773 7141.2127
7 -263.5826031002 0.144E-02 0.8126614816 0.0244046508 8035.5087
8 -263.5820635682 0.134E-02 0.8101315387 0.0243119984 9029.2258
9 -263.5812964305 0.141E-02 0.8031358712 0.0242540813 10130.2692
10 -263.5810624402 0.128E-02 0.8008226881 0.0242451657 10366.4789
11 -263.5812078165 0.117E-02 0.8015556822 0.0242651260 10844.5520
12 -263.5815451819 0.113E-02 0.8032187843 0.0243274374 11582.8094
13 -263.5811699582 0.110E-02 0.8012099462 0.0242548098 12183.2816
14 -263.5812572645 0.102E-02 0.8018658980 0.0242618224 13000.2995
15 -263.5813710962 0.960E-03 0.8019015369 0.0243013414 13687.1689
16 -263.5809720809 0.984E-03 0.7987909892 0.0242556828 14057.2682
17 -263.5807711886 0.949E-03 0.7967475160 0.0242451440 14092.7648
18 -263.5807645376 0.894E-03 0.7970423733 0.0242370611 14844.9008
19 -263.5805295656 0.878E-03 0.7957178949 0.0241992045 15695.8132
20 -263.5806545747 0.842E-03 0.7967638425 0.0242138982 16549.8378
21 -263.5807173843 0.803E-03 0.7972135354 0.0242204790 16931.6109
22 -263.5807072124 0.765E-03 0.7975181210 0.0242069651 17140.8665
23 -263.5805773906 0.742E-03 0.7967069055 0.0241900996 17441.1544
24 -263.5805545056 0.711E-03 0.7966980850 0.0241805461 17952.6352
25 -263.5806174872 0.624E-03 0.7967539250 0.0241960111 18282.5541
26 -263.5802828268 0.688E-03 0.7946477497 0.0241397780 18497.8645
27 -263.5803440987 0.665E-03 0.7950617109 0.0241500437 19327.4976
28 -263.5803736758 0.641E-03 0.7952509522 0.0241532577 20034.5368
29 -263.5806315599 0.671E-03 0.7964655121 0.0242070232 20823.0479
30 -263.5805231974 0.657E-03 0.7958041849 0.0241901016 21655.9748
31 -263.5803931895 0.649E-03 0.7955107461 0.0241543279 21944.7630
32 -263.5802368608 0.647E-03 0.7948491074 0.0241166786 22620.5250
33 -263.5802124316 0.619E-03 0.7945295165 0.0241168002 22921.6700
34 -263.5801413811 0.604E-03 0.7940992593 0.0241058633 23734.5079
35 -263.5801631851 0.587E-03 0.7943397766 0.0241053864 24124.3899
36 -263.5800531714 0.581E-03 0.7933152129 0.0240953460 24561.5073
37 -263.5802697312 0.606E-03 0.7944141007 0.0241375527 24811.5592
38 -263.5805441418 0.625E-03 0.7961807601 0.0241870994 25057.9685
39 -263.5807397099 0.640E-03 0.7972997975 0.0242206074 25323.1261
40 -263.5808897531 0.642E-03 0.7978025213 0.0242576247 25743.0509
41 -263.5810024067 0.636E-03 0.7987797571 0.0242675004 26453.1439
42 -263.5810601372 0.601E-03 0.7989386282 0.0242833939 27195.8859
43 -263.5811059590 0.589E-03 0.7990771223 0.0242946309 27868.3318
44 -263.5811782617 0.580E-03 0.7994645802 0.0243079034 28025.2589
45 -263.5812138312 0.568E-03 0.7995891538 0.0243157862 28513.5141
46 -263.5810897679 0.552E-03 0.7989312219 0.0242914512 28547.6729
47 -263.5810212705 0.545E-03 0.7987419592 0.0242766475 29214.9367
48 -263.5809518281 0.538E-03 0.7982808730 0.0242659877 29514.2211
49 -263.5808742427 0.533E-03 0.7979755845 0.0242487767 29792.7388
50 -263.5808835659 0.522E-03 0.7979550829 0.0242509225 30321.9470
51 -263.5809361333 0.514E-03 0.7984913032 0.0242497288 30820.9332
52 -263.5808426369 0.513E-03 0.7981327066 0.0242310272 31219.6404
53 -263.5808650973 0.503E-03 0.7982320366 0.0242343780 31412.2633
54 -263.5808867349 0.494E-03 0.7983202618 0.0242375446 31797.1420
55 -263.5808875422 0.485E-03 0.7982303909 0.0242403004 32182.6135
56 -263.5808070120 0.483E-03 0.7977898509 0.0242245516 32575.4127
58 -263.5806854269 0.441E-03 0.7972707929 0.0241966183 32859.0648
59 -263.5806662641 0.434E-03 0.7972662481 0.0241901323 33115.4839
60 -263.5807452102 0.434E-03 0.7979191094 0.0241988690 33228.2653
61 -263.5807103908 0.429E-03 0.7978237709 0.0241900034 33502.8225
62 -263.5807501234 0.423E-03 0.7979666517 0.0241989141 33796.1036
63 -263.5807453513 0.417E-03 0.7975513816 0.0242079285 34289.2650
64 -263.5807290192 0.410E-03 0.7972605599 0.0242107742 34530.0628
67 -263.5806380364 0.409E-03 0.7964033847 0.0242020701 34711.3929
68 -263.5805768231 0.407E-03 0.7959532746 0.0241941121 35011.0014
69 -263.5806193360 0.403E-03 0.7960095863 0.0242070256 35273.8800
70 -263.5805859412 0.399E-03 0.7957390346 0.0242022528 35563.8921
71 -263.5805981052 0.394E-03 0.7958256385 0.0242048297 35843.1910
72 -263.5806062218 0.388E-03 0.7958770553 0.0242056124 36064.9032
73 -263.5805689996 0.383E-03 0.7957816320 0.0241955484 36128.1233
74 -263.5804835618 0.388E-03 0.7950671713 0.0241855796 36676.8832
75 -263.5804482609 0.384E-03 0.7949192621 0.0241773038 36931.4504
76 -263.5804834120 0.381E-03 0.7953156572 0.0241797151 37198.7229
77 -263.5805160011 0.377E-03 0.7954082226 0.0241879182 37612.3971
78 -263.5804783572 0.374E-03 0.7951289407 0.0241823065 38010.5014
79 -263.5804805152 0.369E-03 0.7952485004 0.0241794766 38179.4240
80 -263.5805308330 0.368E-03 0.7956269616 0.0241872424 38590.3037
81 -263.5805343431 0.364E-03 0.7955756286 0.0241900134 38861.7640
82 -263.5805456217 0.359E-03 0.7956829307 0.0241916927 39175.2982
83 -263.5805359845 0.355E-03 0.7956536020 0.0241888389 39302.2570
84 -263.5805544972 0.353E-03 0.7958187100 0.0241904332 39520.6059
85 -263.5806177262 0.355E-03 0.7961531518 0.0242020625 39797.5634
86 -263.5805706813 0.354E-03 0.7958170612 0.0241951067 40147.3171
87 -263.5805917183 0.350E-03 0.7960281857 0.0241964787 40473.0039
88 -263.5806734775 0.356E-03 0.7964480033 0.0242123496 40566.4729
89 -263.5806532690 0.352E-03 0.7962784981 0.0242099209 40746.3960
90 -263.5805830097 0.356E-03 0.7958847390 0.0241977354 41005.9365
91 -263.5807295682 0.354E-03 0.7968243546 0.0242214642 41300.1749
92 -263.5807711393 0.353E-03 0.7971282416 0.0242271038 41656.0769
93 -263.5807308720 0.351E-03 0.7968322157 0.0242206975 41662.5659
94 -263.5806402005 0.359E-03 0.7961788255 0.0242084931 42092.7302
96 -263.5808899685 0.417E-03 0.7977958368 0.0242485372 42271.1989
97 -263.5808987822 0.413E-03 0.7979711815 0.0242471041 42575.5105
98 -263.5809218471 0.409E-03 0.7980178490 0.0242533383 42695.2479
99 -263.5809078111 0.405E-03 0.7979809437 0.0242492277 42758.0595
100 -263.5808948301 0.401E-03 0.7980006501 0.0242438001 42868.8519
101 -263.5809281540 0.399E-03 0.7982709589 0.0242480049 42997.0661
102 -263.5809127910 0.395E-03 0.7982351862 0.0242440866 43140.1963
103 -263.5809513703 0.393E-03 0.7985499282 0.0242488155 43433.2003
104 -263.5808657397 0.383E-03 0.7980035249 0.0242350776 43885.2966
105 -263.5809261856 0.384E-03 0.7983856583 0.0242450220 44139.7271
106 -263.5808846851 0.382E-03 0.7981724003 0.0242365724 44355.2789
107 -263.5808830997 0.379E-03 0.7981831660 0.0242357006 44388.4339
108 -263.5808873271 0.375E-03 0.7982627603 0.0242351211 44511.7250
109 -263.5808824808 0.372E-03 0.7983214556 0.0242317020 44546.3703
110 -263.5808588955 0.369E-03 0.7981872683 0.0242281084 44719.7749
111 -263.5808755486 0.366E-03 0.7982426876 0.0242320122 44946.6789
112 -263.5808421590 0.365E-03 0.7980272378 0.0242268042 45164.5781
113 -263.5808593743 0.362E-03 0.7980961661 0.0242304757 45263.3044
114 -263.5808577961 0.359E-03 0.7981112347 0.0242294981 45533.0613
115 -263.5808558579 0.355E-03 0.7981063633 0.0242290495 45965.6750
118 -263.5808688130 0.353E-03 0.7981274878 0.0242328802 46007.5036
119 -263.5807808304 0.352E-03 0.7974711402 0.0242228282 46419.5558
120 -263.5807600499 0.349E-03 0.7973025993 0.0242194360 46502.5151
121 -263.5807816050 0.347E-03 0.7974836844 0.0242216405 46687.8584
122 -263.5807602814 0.345E-03 0.7974449945 0.0242162976 46779.9650

11002
pyrimidine/cc-pvdz/slurm-490240.out
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