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Update cyclopentadiene and imidazole

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This commit is contained in:
Mickaël Véril 2020-11-04 08:56:32 +01:00
parent 38f9749788
commit c9b5d4a455
8 changed files with 19685 additions and 0 deletions
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86
cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out
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@ -4860,3 +4860,89 @@ Iter Energy S^2 Residual
7 -193.4361503080 0.013735 0.233E-07 7 -193.4361503080 0.013735 0.233E-07
8 -193.4361503607 0.013719 0.449E-08 8 -193.4361503607 0.013719 0.449E-08
9 -193.4361503718 0.013713 0.819E-09 9 -193.4361503718 0.013713 0.819E-09
10 -193.4361503740 0.013710 0.116E-09
11 -193.4361503744 0.013709 0.176E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 130.290581 GB ] [ VIRT MEM : 152.443268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 609704.600093 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 44.665833 GB ] [ VIRT MEM : 55.567760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 609712.888798 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4361503744202
* S^2 of state 1 0.1370858520924407E-01
* Saved determinants 83886073
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.793446 GB ] [ VIRT MEM : 47.554356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610818.182604 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83838811
.. >>>>> [ RES MEM : 42.793446 GB ] [ VIRT MEM : 47.554356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610818.363187 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83838811
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4361503744202
.. >>>>> [ RES MEM : 57.169548 GB ] [ VIRT MEM : 61.931145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610888.784428 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83838811
.. >>>>> [ RES MEM : 57.169548 GB ] [ VIRT MEM : 61.931145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 610888.958394 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83838811
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 84773921
* Number of fragmented tasks 20011
* Number of threads for PT2 72
* Memory (Gb) 31.92300960410386
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5239329395 0.134E-02 0.4823324296 0.0167878415 5579.8068
4 -193.5253666064 0.181E-02 0.4908628521 0.0170439205 7084.2520
5 -193.5258959242 0.142E-02 0.4948532005 0.0171063983 8529.6424
6 -193.5258411739 0.119E-02 0.4946664415 0.0170900664 9900.5970
7 -193.5257902243 0.999E-03 0.4950873329 0.0170589817 11198.9403
8 -193.5261291211 0.933E-03 0.4973851884 0.0171126962 12587.6205
9 -193.5258979950 0.853E-03 0.4962576587 0.0170533020 13881.6168
10 -193.5259165409 0.761E-03 0.4965253239 0.0170443150 14200.9867
11 -193.5259091630 0.686E-03 0.4966462080 0.0170383093 14903.0524
12 -193.5257182287 0.606E-03 0.4953075434 0.0170094487 15703.1436
13 -193.5255962838 0.570E-03 0.4949604057 0.0169798433 16381.8554
14 -193.5256701318 0.532E-03 0.4947767446 0.0170117219 17470.3045
15 -193.5258741819 0.534E-03 0.4960207630 0.0170475845 18423.9851
16 -193.5256946568 0.531E-03 0.4949632717 0.0170126295 18794.2941
17 -193.5256394566 0.501E-03 0.4944595877 0.0170103353 18997.1753
18 -193.5257519834 0.486E-03 0.4956774419 0.0170145348 19961.9103
19 -193.5260017995 0.455E-03 0.4964290043 0.0170832349 21044.0922
20 -193.5259045493 0.442E-03 0.4959816075 0.0170626645 22393.9322
21 -193.5261543359 0.491E-03 0.4978653759 0.0170932615 22403.2719
22 -193.5259828136 0.478E-03 0.4965826654 0.0170756559 22972.9517
23 -193.5260342660 0.460E-03 0.4969247323 0.0170845013 23333.5337
24 -193.5259756577 0.444E-03 0.4966151466 0.0170737169 23910.3593
25 -193.5261398563 0.457E-03 0.4975929299 0.0171029569 24311.2459
26 -193.5261434525 0.439E-03 0.4976377572 0.0171046513 24557.0263
27 -193.5264259581 0.477E-03 0.4992334572 0.0171559342 25689.9545
28 -193.5264261385 0.460E-03 0.4993266905 0.0171521299 26759.0353
29 -193.5265709540 0.467E-03 0.4997198749 0.0171943880 27821.6903
30 -193.5265679435 0.451E-03 0.4994640879 0.0172014552 28797.2905
31 -193.5263902518 0.467E-03 0.4985775127 0.0171648062 29096.1219
32 -193.5266504787 0.523E-03 0.5003051048 0.0172015308 30068.9599
33 -193.5267521562 0.517E-03 0.5007571973 0.0172241572 30560.8214
34 -193.5267420846 0.483E-03 0.5007024028 0.0172204136 31529.2244
35 -193.5267289111 0.469E-03 0.5005247102 0.0172225165 31957.2753
36 -193.5266906955 0.457E-03 0.5001769589 0.0172195247 32525.9184
37 -193.5266765937 0.445E-03 0.5001005912 0.0172167121 32891.9054

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cyclopentadiene/cc-pvdz/slurm-486827.out
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cyclopentadiene/cc-pvtz/cyclopentadiene.nofci.out
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@ -4158,3 +4158,180 @@ Iter Energy S^2 Residual
56 -193.7123361992 0.457E-03 0.8290345652 0.0198007952 47103.3896 56 -193.7123361992 0.457E-03 0.8290345652 0.0198007952 47103.3896
57 -193.7124086673 0.455E-03 0.8295408658 0.0198125675 47555.3299 57 -193.7124086673 0.455E-03 0.8295408658 0.0198125675 47555.3299
59 -193.7123155773 0.449E-03 0.8288163658 0.0197991348 49701.6332 59 -193.7123155773 0.449E-03 0.8288163658 0.0197991348 49701.6332
64 -193.7124568506 0.441E-03 0.8297315830 0.0198198673 50620.5934
68 -193.7123674921 0.431E-03 0.8292381856 0.0198056502 50851.4841
69 -193.7123300075 0.422E-03 0.8289733829 0.0198009348 51216.6154
70 -193.7123006875 0.417E-03 0.8287228023 0.0197986563 53267.8324
74 -193.7122238248 0.399E-03 0.8283402701 0.0197849804 53602.8803
76 -193.7121992846 0.388E-03 0.8283732827 0.0197775102 53739.4823
77 -193.7122374052 0.385E-03 0.8285432551 0.0197850508 54515.7852
78 -193.7122604071 0.380E-03 0.8285288906 0.0197920584 55088.1620
79 -193.7123090851 0.379E-03 0.8288062730 0.0198014396 56124.9271
82 -193.7123301027 0.366E-03 0.8289018622 0.0198040682 56838.2834
83 -193.7123225311 0.362E-03 0.8288662941 0.0198026797 58596.9403
88 -193.7122405357 0.349E-03 0.8285148741 0.0197847222 59699.3760
90 -193.7122238145 0.342E-03 0.8284991524 0.0197809185 60437.4775
93 -193.7122526074 0.349E-03 0.8284802917 0.0197902085 60542.5044
94 -193.7122247178 0.346E-03 0.8283705921 0.0197841517 61493.4422
95 -193.7122187122 0.342E-03 0.8283755898 0.0197827745 61558.6640
97 -193.7122149029 0.335E-03 0.8282903853 0.0197840132 61914.3221
98 -193.7122264682 0.332E-03 0.8283381822 0.0197864578 61957.3891
99 -193.7122058941 0.329E-03 0.8283340349 0.0197812734 62303.9943
100 -193.7122032954 0.326E-03 0.8283205869 0.0197802253 62566.2711
101 -193.7122039169 0.323E-03 0.8283784982 0.0197788711 63216.5031
104 -193.7120841814 0.328E-03 0.8275687520 0.0197599162 63683.7940
105 -193.7120372997 0.328E-03 0.8272536615 0.0197523051 64295.1252
106 -193.7120050332 0.327E-03 0.8270627397 0.0197465395 64988.1534
108 -193.7120681301 0.324E-03 0.8275038284 0.0197566805 66578.3144
112 -193.7120093793 0.334E-03 0.8271164003 0.0197478170 68159.4240
117 -193.7121103096 0.328E-03 0.8276637710 0.0197653748 68404.3381
120 -193.7120832976 0.326E-03 0.8275631628 0.0197593786 68958.6651
121 -193.7121181716 0.325E-03 0.8277988363 0.0197648778 69363.2454
122 -193.7120971564 0.323E-03 0.8276938961 0.0197606397 69499.5383
123 -193.7121146765 0.321E-03 0.8277553699 0.0197643945 69660.2114
124 -193.7121045458 0.319E-03 0.8276139589 0.0197640558 70758.9391
125 -193.7121214768 0.317E-03 0.8278654540 0.0197637909 70789.4292
126 -193.7121247849 0.314E-03 0.8279850724 0.0197622606 71462.0427
128 -193.7121400983 0.310E-03 0.8280164169 0.0197669092 72194.9281
129 -193.7121498843 0.307E-03 0.8280197612 0.0197691708 72967.0863
132 -193.7121177487 0.299E-03 0.8278245135 0.0197629992 75135.5053
139 -193.7121719933 0.289E-03 0.8283065868 0.0197703182 75242.1751
140 -193.7121672125 0.287E-03 0.8282358372 0.0197700157 75840.3742
142 -193.7122618302 0.288E-03 0.8289865845 0.0197822044 76611.4959
146 -193.7122797238 0.285E-03 0.8289910136 0.0197864541 77144.3014
147 -193.7122523656 0.284E-03 0.8288469377 0.0197818404 77575.7251
148 -193.7122800352 0.284E-03 0.8290659390 0.0197856199 77616.9672
149 -193.7122575091 0.283E-03 0.8290037357 0.0197800869 78365.7863
150 -193.7122320134 0.282E-03 0.8288552618 0.0197761819 78991.6624
151 -193.7122142047 0.281E-03 0.8288269581 0.0197713775 78998.3751
152 -193.7122023998 0.279E-03 0.8287862786 0.0197689821 79516.9185
153 -193.7121730015 0.279E-03 0.8285682505 0.0197647961 80025.9092
154 -193.7122225546 0.277E-03 0.8288252751 0.0197736173 80523.4985
155 -193.7122364302 0.276E-03 0.8288831503 0.0197763817 80625.9682
156 -193.7122369909 0.274E-03 0.8288259527 0.0197778424 80951.7131
157 -193.7122643974 0.274E-03 0.8290143004 0.0197820492 81325.2874
159 -193.7122847396 0.272E-03 0.8292558592 0.0197835042 82143.7232
160 -193.7123161163 0.272E-03 0.8294928885 0.0197877815 82183.3142
161 -193.7122970695 0.271E-03 0.8293391315 0.0197853847 84513.8225
168 -193.7122958104 0.264E-03 0.8294657916 0.0197835447 87188.1751
177 -193.7124517196 0.261E-03 0.8306282614 0.0198064801 87672.7455
179 -193.7124416924 0.260E-03 0.8305916601 0.0198044762 87911.9778
180 -193.7124510687 0.259E-03 0.8306698175 0.0198057204 88352.4705
181 -193.7124594486 0.257E-03 0.8307163929 0.0198075234 88373.5100
182 -193.7124537400 0.256E-03 0.8307186810 0.0198061219 88539.2031
183 -193.7124619067 0.255E-03 0.8307071922 0.0198084710 88861.2280
184 -193.7124750894 0.254E-03 0.8307948264 0.0198107695 88961.4842
185 -193.7124750895 0.252E-03 0.8308478836 0.0198099928 88975.8282
186 -193.7124718230 0.251E-03 0.8307674405 0.0198110236 89270.8502
187 -193.7124842179 0.250E-03 0.8308182031 0.0198136537 89585.1615
188 -193.7124927628 0.249E-03 0.8308694996 0.0198148814 89828.5877
189 -193.7124908324 0.248E-03 0.8308609338 0.0198146349 90018.0174
190 -193.7124598443 0.248E-03 0.8306282423 0.0198103673 90224.8844
191 -193.7124468932 0.247E-03 0.8305491886 0.0198084543 91101.9765
193 -193.7124217481 0.245E-03 0.8304610083 0.0198028977 91905.7897
194 -193.7124089016 0.245E-03 0.8303885195 0.0198010211 91944.5330
195 -193.7123900071 0.244E-03 0.8302473335 0.0197982205 92201.9012
197 -193.7123870503 0.250E-03 0.8302235878 0.0197979421 92541.3245
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.369347 GB ] [ VIRT MEM : 46.763943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287840.062346 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484955
.. >>>>> [ RES MEM : 42.369347 GB ] [ VIRT MEM : 46.763943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287840.086155 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484955
* 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 0.8582984620809937
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.58924782
# PT2 -0.12313923 0.00024967
# rPT2 -0.12074866 0.00024483
#
# E+PT2 -193.71238705 0.00024967
# E+rPT2 -193.70999648 0.00024483
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 1.083019847051782E-002
E = -193.589247818882
Variance = 0.830223587805081
PT norm = 0.140705160026737
PT2 = -0.123139231408646
rPT2 = -0.120748656503589
E+PT2 = -193.712387050291 +/- 2.496732505995006E-004
E+rPT2 = -193.709996475386 +/- 2.448261957614973E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.458858246833
Vee = 219.516460091285
Vecp = 0.000000000000000E+000
T = 193.463134460501
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1260 -193.73226213
-0.1323 -193.73418311
-0.1404 -193.73545222
-0.1525 -193.73347288
-0.1713 -193.72949065
-0.1998 -193.72512383
-0.2362 -193.72441750
=========== ===================
* Number of unique beta determinants 1470530
* Number of unique alpha determinants 1391748
.. >>>>> [ RES MEM : 47.664349 GB ] [ VIRT MEM : 54.900158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296874.076784 s ] [ CPU TIME: ************** 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) 33.73450703546405
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5892478194 0.010830 0.143E-02
2 -193.5962556367 0.012054 0.150E-03
3 -193.5964499599 0.011971 0.229E-04

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cyclopentadiene/cc-pvtz/slurm-486865.out
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imidazole/cc-pvdz/imidazole.nofci.out
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@ -4971,3 +4971,5 @@ Iter Energy S^2 Residual
2 -225.4956731083 0.009608 0.237E-03 2 -225.4956731083 0.009608 0.237E-03
3 -225.4959329226 0.009781 0.279E-04 3 -225.4959329226 0.009781 0.279E-04
4 -225.4959807234 0.009917 0.134E-05 4 -225.4959807234 0.009917 0.134E-05
5 -225.4959851035 0.009935 0.294E-06
6 -225.4959857773 0.009939 0.528E-07

2613
imidazole/cc-pvdz/slurm-487471.out
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266
imidazole/cc-pvtz/imidazole.nofci.out
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@ -3748,3 +3748,269 @@ Iter Energy S^2 Residual
2 -225.6582785174 0.004908 0.143E-03 2 -225.6582785174 0.004908 0.143E-03
3 -225.6585245744 0.005011 0.284E-04 3 -225.6585245744 0.005011 0.284E-04
4 -225.6585800876 0.005080 0.454E-05 4 -225.6585800876 0.005080 0.454E-05
5 -225.6585945548 0.005081 0.953E-06
6 -225.6585974352 0.005079 0.159E-06
7 -225.6585980378 0.005083 0.301E-07
8 -225.6585981442 0.005085 0.460E-08
9 -225.6585981629 0.005084 0.818E-09
10 -225.6585981664 0.005084 0.157E-09
11 -225.6585981671 0.005084 0.304E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 27.950634 GB ] [ VIRT MEM : 32.100979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88964.992297 s ] [ CPU TIME: 6198499.026174 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.638165 GB ] [ VIRT MEM : 26.083385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88965.580314 s ] [ CPU TIME: 6198505.539403 s ] <<<<< ..
* Energy of state 1 -225.6585981670698
* S^2 of state 1 0.5084143112969977E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.388847 GB ] [ VIRT MEM : 24.512276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89067.928946 s ] [ CPU TIME: 6199935.536635 s ] <<<<< ..
* Number of generators 5242479
.. >>>>> [ RES MEM : 21.388847 GB ] [ VIRT MEM : 24.512276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89067.940691 s ] [ CPU TIME: 6199936.380314 s ] <<<<< ..
* Number of selectors 5242479
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.6585981670698
.. >>>>> [ RES MEM : 22.951958 GB ] [ VIRT MEM : 26.078529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89072.391122 s ] [ CPU TIME: 6200101.425675 s ] <<<<< ..
* Number of generators 5242479
.. >>>>> [ RES MEM : 22.951958 GB ] [ VIRT MEM : 26.078529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89072.402245 s ] [ CPU TIME: 6200101.436714 s ] <<<<< ..
* Number of selectors 5242479
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6600642
* Number of fragmented tasks 40243
* Number of threads for PT2 72
* Memory (Gb) 102.1371812162176
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8046714916 0.211E-02 1.0366700988 0.0225645283 4497.1646
4 -225.8051181048 0.134E-02 1.0446843846 0.0225767699 5540.7103
5 -225.8059961285 0.138E-02 1.0537337101 0.0226456753 5978.7039
6 -225.8070586815 0.158E-02 1.0599277267 0.0228313028 7365.3319
7 -225.8066506278 0.138E-02 1.0555496672 0.0227869414 7414.3401
8 -225.8072147720 0.141E-02 1.0588870518 0.0228706763 8319.3777
9 -225.8073072433 0.124E-02 1.0582963711 0.0229015267 8888.5223
10 -225.8072170654 0.110E-02 1.0559522574 0.0229117544 9093.3863
11 -225.8079359408 0.124E-02 1.0607355351 0.0230259457 9622.4160
12 -225.8082652032 0.118E-02 1.0621809520 0.0230851759 10393.3110
13 -225.8084311695 0.115E-02 1.0623422525 0.0231283545 10941.5271
14 -225.8084649499 0.107E-02 1.0637155209 0.0231097295 11154.2811
15 -225.8076410486 0.130E-02 1.0576652337 0.0229868901 11904.6469
17 -225.8076971930 0.114E-02 1.0591627357 0.0229685153 12449.6789
18 -225.8078703821 0.109E-02 1.0597529100 0.0230120937 12997.8954
19 -225.8075504386 0.108E-02 1.0574823932 0.0229604632 13458.5070
20 -225.8078378680 0.107E-02 1.0591726631 0.0230092810 15315.0809
24 -225.8075129609 0.940E-03 1.0570816236 0.0229557338 15743.9769
25 -225.8074099695 0.907E-03 1.0563489576 0.0229407658 15816.7899
26 -225.8075109552 0.877E-03 1.0571439888 0.0229536015 15844.2847
27 -225.8079919493 0.973E-03 1.0607343002 0.0230241824 16859.9589
28 -225.8077782446 0.962E-03 1.0591958065 0.0229908668 17460.9180
29 -225.8078750846 0.933E-03 1.0598820374 0.0230018288 17893.8130
30 -225.8076764328 0.923E-03 1.0584812926 0.0229716958 18704.3141
31 -225.8075424618 0.909E-03 1.0582343524 0.0229371585 18994.2591
32 -225.8074619406 0.883E-03 1.0572581264 0.0229357330 19198.6560
33 -225.8072834939 0.874E-03 1.0564202594 0.0229006002 19734.1239
34 -225.8073157617 0.849E-03 1.0568893366 0.0229008011 20706.2530
36 -225.8074431965 0.805E-03 1.0580096311 0.0229115610 21196.9729
37 -225.8073456322 0.789E-03 1.0568319399 0.0229089008 21298.9741
38 -225.8072976176 0.770E-03 1.0558692681 0.0229134797 21353.4768
39 -225.8074191467 0.759E-03 1.0570358307 0.0229245136 21890.0299
40 -225.8075405351 0.750E-03 1.0575711409 0.0229490271 22079.2441
41 -225.8074745198 0.734E-03 1.0571207818 0.0229408042 22831.7770
42 -225.8076252574 0.714E-03 1.0581135617 0.0229669972 23012.8850
43 -225.8076960479 0.701E-03 1.0591587380 0.0229697686 24035.2029
45 -225.8076063339 0.690E-03 1.0578819575 0.0229703817 24184.1592
46 -225.8075699673 0.676E-03 1.0578511236 0.0229591049 24365.6577
47 -225.8076315220 0.680E-03 1.0577764652 0.0229777817 25203.9239
48 -225.8076304910 0.666E-03 1.0581749264 0.0229718394 25415.7165
49 -225.8076220402 0.652E-03 1.0583684707 0.0229660624 25439.4322
50 -225.8077085201 0.645E-03 1.0588811521 0.0229812613 25890.8694
51 -225.8077978461 0.638E-03 1.0593675721 0.0229974553 26217.8480
52 -225.8078543266 0.630E-03 1.0601327319 0.0229998089 26844.0841
53 -225.8078381214 0.618E-03 1.0599066777 0.0230020892 27054.8870
54 -225.8079968091 0.627E-03 1.0612675983 0.0230228133 27577.0352
55 -225.8078860189 0.625E-03 1.0603852727 0.0230078055 27659.5300
56 -225.8078246185 0.617E-03 1.0600375074 0.0229985916 27698.1771
57 -225.8078528335 0.607E-03 1.0604504733 0.0229986861 28694.7349
59 -225.8077125670 0.595E-03 1.0597483264 0.0229710173 29063.5962
62 -225.8074530020 0.605E-03 1.0573711665 0.0229419786 29390.2778
63 -225.8074364236 0.596E-03 1.0572632198 0.0229404647 30176.0030
68 -225.8075787649 0.561E-03 1.0583925334 0.0229568424 30342.3170
69 -225.8076107620 0.554E-03 1.0583641214 0.0229649425 30912.4837
71 -225.8075431431 0.542E-03 1.0579669087 0.0229534348 31413.4590
72 -225.8075268992 0.535E-03 1.0578624676 0.0229513158 32150.0800
75 -225.8075533269 0.515E-03 1.0578423650 0.0229578478 34579.6801
84 -225.8076303627 0.466E-03 1.0582476104 0.0229698009 35098.9130
86 -225.8077179685 0.453E-03 1.0586581009 0.0229882943 35150.7030
87 -225.8077378522 0.448E-03 1.0589656699 0.0229885217 35621.2461
88 -225.8078100099 0.449E-03 1.0594087320 0.0230007607 36420.6990
91 -225.8077291373 0.451E-03 1.0584779338 0.0229946259 36510.1990
92 -225.8077196839 0.446E-03 1.0584790775 0.0229916186 36714.7030
93 -225.8076923319 0.442E-03 1.0583940037 0.0229852520 36725.8200
94 -225.8076783257 0.438E-03 1.0583067090 0.0229824316 37498.1532
96 -225.8077147893 0.439E-03 1.0590098996 0.0229819440 38124.3470
99 -225.8076285875 0.423E-03 1.0583726662 0.0229699789 38180.5654
100 -225.8075738652 0.423E-03 1.0581057813 0.0229605057 38374.1590
101 -225.8075259730 0.421E-03 1.0577031223 0.0229545122 38735.3998
103 -225.8075022304 0.416E-03 1.0575017659 0.0229508701 39354.5401
104 -225.8075613109 0.416E-03 1.0579736123 0.0229590622 39578.1760
105 -225.8075856521 0.413E-03 1.0581714735 0.0229621923 39744.2692
106 -225.8076087839 0.410E-03 1.0582462866 0.0229674553 41401.7291
114 -225.8075721190 0.398E-03 1.0581562222 0.0229577856 41452.4480
115 -225.8075101432 0.399E-03 1.0576520298 0.0229499026 41842.3741
116 -225.8074448801 0.401E-03 1.0571698838 0.0229405320 42740.1312
119 -225.8073473485 0.396E-03 1.0565109178 0.0229268496 43543.2290
124 -225.8072078961 0.383E-03 1.0556690465 0.0229034227 44058.5300
125 -225.8071950008 0.380E-03 1.0556651846 0.0229004461 44467.7360
126 -225.8072135957 0.377E-03 1.0557751696 0.0229036250 44987.3793
129 -225.8072372582 0.369E-03 1.0557909080 0.0229096169 45028.1852
131 -225.8072471978 0.364E-03 1.0557782796 0.0229120378 45639.6160
132 -225.8072277847 0.360E-03 1.0556589253 0.0229087999 46340.0510
137 -225.8072543738 0.352E-03 1.0560403649 0.0229092305 46636.2560
138 -225.8072779545 0.350E-03 1.0561943570 0.0229129519 46761.2251
139 -225.8072782396 0.348E-03 1.0562180918 0.0229124051 47468.5060
140 -225.8072294550 0.349E-03 1.0558488160 0.0229057152 47849.8504
143 -225.8072315183 0.342E-03 1.0557296681 0.0229093413 48015.3643
144 -225.8072439385 0.340E-03 1.0558826412 0.0229099807 48506.6911
147 -225.8072300020 0.331E-03 1.0557651986 0.0229067944 48848.2519
148 -225.8072310577 0.329E-03 1.0558367713 0.0229055490 49187.5211
150 -225.8071894245 0.327E-03 1.0555013496 0.0228999370 49849.5920
152 -225.8071849509 0.323E-03 1.0553456549 0.0229014736 50162.3483
154 -225.8071468991 0.320E-03 1.0550479501 0.0228964963 50567.2729
155 -225.8071309189 0.317E-03 1.0549956297 0.0228935653 50904.1109
157 -225.8070734526 0.317E-03 1.0545413506 0.0228854035 51009.6282
158 -225.8070785432 0.315E-03 1.0545703612 0.0228861440 51589.2719
159 -225.8070782833 0.313E-03 1.0546548996 0.0228847714 51631.6620
160 -225.8070620955 0.312E-03 1.0545917968 0.0228813334 51709.4021
161 -225.8071242536 0.316E-03 1.0550313834 0.0228905412 51831.9101
162 -225.8071274877 0.314E-03 1.0550430877 0.0228912022 51901.4371
163 -225.8071104009 0.312E-03 1.0548759106 0.0228894234 52626.7369
165 -225.8070947729 0.309E-03 1.0547074294 0.0228880615 52789.4849
166 -225.8071115862 0.308E-03 1.0548632459 0.0228899591 52963.9949
168 -225.8071039650 0.304E-03 1.0548268164 0.0228884619 55169.4539
175 -225.8071485934 0.296E-03 1.0553968346 0.0228892876 55244.0176
176 -225.8071392774 0.294E-03 1.0553879870 0.0228870685 55265.5844
178 -225.8070944131 0.293E-03 1.0550105789 0.0228806113 55454.2073
179 -225.8071031742 0.291E-03 1.0551123769 0.0228811820 55903.6785
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.454071 GB ] [ VIRT MEM : 24.564098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145000.337915 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242479
.. >>>>> [ RES MEM : 21.454071 GB ] [ VIRT MEM : 24.564098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145000.350654 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242479
* 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 0.8402808301067357
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.65859817
# PT2 -0.14850748 0.00028961
# rPT2 -0.14518528 0.00028313
#
# E+PT2 -225.80710565 0.00028961
# E+rPT2 -225.80378344 0.00028313
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.084143112969977E-003
E = -225.658598167070
Variance = 1.05504368919577
PT norm = 0.151269718103873
PT2 = -0.148507483601907
rPT2 = -0.145185277480632
E+PT2 = -225.807105650672 +/- 2.896128754154418E-004
E+rPT2 = -225.803783444550 +/- 2.831340526371613E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.541942007789
Vee = 238.903712761354
Vecp = 0.000000000000000E+000
T = 225.475281358301
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1512 -225.84151415
-0.1613 -225.82199369
-0.1773 -225.82155672
-0.2048 -225.81672826
-0.2427 -225.81496444
-0.2889 -225.81620163
-0.3439 -225.81730082
=========== ===================
* Number of unique beta determinants 917789
* Number of unique alpha determinants 880553
.. >>>>> [ RES MEM : 25.010414 GB ] [ VIRT MEM : 29.286320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149770.831454 s ] [ CPU TIME: ************** 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) 17.60234757512808
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6585981675 0.005084 0.130E-02

6350
imidazole/cc-pvtz/slurm-487477.out
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