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update furan benzene

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2487 2020-11-28 21:55:44 +01:00
parent 758f25a7e9
commit 1565c1d417
3 changed files with 816 additions and 1 deletions
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benzene/cc-pvdz/benzene.restart.nofci.out
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@ -230,3 +230,406 @@ H 1.000000 0.000000 2.473042 0.000000
.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.476138 s ] [ CPU TIME: 5638.561971 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.716562 s ] [ CPU TIME: 1205737.667761 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.744969 s ] [ CPU TIME: 1205737.668826 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.817247 s ] [ CPU TIME: 1205737.670345 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.817524 s ] [ CPU TIME: 1205737.670563 s ] <<<<< ..
* Nuclear repulsion energy 203.8798185608473
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.878238 s ] [ CPU TIME: 1205737.672090 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.292224 s ] [ CPU TIME: 1205778.909959 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.328860 s ] [ CPU TIME: 1205778.910698 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.370681 s ] [ CPU TIME: 1205778.912150 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.920631 GB ] [ VIRT MEM : 30.088200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18150.325070 s ] [ CPU TIME: 1205779.853548 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.593547 s ] [ CPU TIME: 1205870.894454 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.623326 s ] [ CPU TIME: 1205873.004400 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.645204 s ] [ CPU TIME: 1205874.554355 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.645576 s ] [ CPU TIME: 1205874.581364 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942967
* Number of threads for diagonalization 72
* Memory(Gb) 66.30273018032312
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4374386521 0.006565 0.338E-10
2 -231.4374386523 0.006565 0.121E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.858036 GB ] [ VIRT MEM : 78.557899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53592.005389 s ] [ CPU TIME: 3599496.559910 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.920677 GB ] [ VIRT MEM : 30.120380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53594.219560 s ] [ CPU TIME: 3599503.505670 s ] <<<<< ..
* Energy of state 1 -231.4374386522564
* S^2 of state 1 0.6564858179610653E-02
* Saved determinants 41942967
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54059.212208 s ] [ CPU TIME: 3603657.710186 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54059.264825 s ] [ CPU TIME: 3603657.710900 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54078.950267 s ] [ CPU TIME: 3604088.843516 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54078.974203 s ] [ CPU TIME: 3604090.534110 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54079.065454 s ] [ CPU TIME: 3604097.088087 s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4374386522564
.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54107.892962 s ] [ CPU TIME: 3605335.545224 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54107.980296 s ] [ CPU TIME: 3605335.632338 s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42670581
* Number of fragmented tasks 12385
* Number of threads for PT2 72
* Memory (Gb) 45.22153195876628
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 52.810612 GB ] [ VIRT MEM : 58.700779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54249.476026 s ] [ CPU TIME: 3606861.972906 s ] <<<<< ..
3 -231.5172565633 0.406E-03 0.6115476823 0.0107034870 5005.4436
4 -231.5173125110 0.279E-03 0.6121703179 0.0106941931 6097.7633
5 -231.5178089165 0.673E-03 0.6175964915 0.0107388876 7057.2226
6 -231.5179183736 0.540E-03 0.6171355474 0.0107750328 8135.2676
7 -231.5183272570 0.633E-03 0.6216775461 0.0108124793 8840.8934
8 -231.5186645590 0.645E-03 0.6256875096 0.0108410946 9746.6453
9 -231.5180980548 0.714E-03 0.6209811994 0.0107635018 10579.6840
10 -231.5182542854 0.647E-03 0.6227075773 0.0107759275 10695.0867
11 -231.5185249536 0.639E-03 0.6250424612 0.0108121170 10974.3735
12 -231.5186538264 0.597E-03 0.6260635520 0.0108307902 11684.6959
13 -231.5184531051 0.585E-03 0.6242188563 0.0108095717 11850.6248
14 -231.5188806953 0.695E-03 0.6279654832 0.0108611093 12482.3416
15 -231.5192337110 0.743E-03 0.6315374711 0.0108995590 12997.6909
16 -231.5190906542 0.709E-03 0.6305455227 0.0108771190 13167.4299
17 -231.5192265575 0.680E-03 0.6312791520 0.0108998495 13307.4379
18 -231.5192585727 0.637E-03 0.6314724412 0.0109036828 13696.6693
19 -231.5191922454 0.606E-03 0.6310841288 0.0108955440 14412.5987
20 -231.5189849418 0.607E-03 0.6293307072 0.0108698542 15194.3835
21 -231.5189656611 0.577E-03 0.6291701641 0.0108671926 15433.1758
22 -231.5187651849 0.587E-03 0.6273902136 0.0108442592 15589.5383
23 -231.5184088494 0.656E-03 0.6241329234 0.0108054213 15730.1198
24 -231.5185107858 0.636E-03 0.6247379283 0.0108217380 16077.5317
25 -231.5183738336 0.625E-03 0.6232620815 0.0108095436 16274.2678
26 -231.5183255497 0.602E-03 0.6225863697 0.0108089905 16400.1262
27 -231.5182814936 0.581E-03 0.6216514189 0.0108120606 17063.7253
28 -231.5183899183 0.570E-03 0.6227112888 0.0108228327 17705.7226
29 -231.5184604228 0.543E-03 0.6231502901 0.0108331832 18231.0558
30 -231.5185024661 0.526E-03 0.6238735457 0.0108325495 18820.2387
31 -231.5185211771 0.509E-03 0.6239913315 0.0108356990 18981.6667
32 -231.5184452650 0.499E-03 0.6230284914 0.0108307467 19500.0312
33 -231.5184588478 0.491E-03 0.6231925849 0.0108305694 19729.7632
34 -231.5184340372 0.477E-03 0.6231097363 0.0108252899 20320.1937
35 -231.5185405538 0.471E-03 0.6240191868 0.0108366303 20565.5767
36 -231.5186242732 0.465E-03 0.6247002293 0.0108473167 20813.4728
37 -231.5185419411 0.460E-03 0.6237964984 0.0108400153 20956.9720
38 -231.5185542154 0.447E-03 0.6239473171 0.0108410937 21426.8087
40 -231.5183890602 0.433E-03 0.6225340487 0.0108200859 21657.9568
41 -231.5182987212 0.432E-03 0.6217353584 0.0108093625 21928.6114
42 -231.5182630463 0.423E-03 0.6213980755 0.0108050649 22427.9145
43 -231.5182931149 0.414E-03 0.6217572230 0.0108066900 22971.9819
44 -231.5182946053 0.404E-03 0.6218388389 0.0108058164 23470.8837
46 -231.5182905733 0.382E-03 0.6219866344 0.0108037041 23807.2278
47 -231.5183185643 0.375E-03 0.6220848999 0.0108091430 23819.0108
48 -231.5182616997 0.372E-03 0.6215956116 0.0108015637 23993.7917
49 -231.5182922828 0.350E-03 0.6217844672 0.0108063361 24258.7347
50 -231.5183187436 0.339E-03 0.6219426878 0.0108103241 24479.6747
51 -231.5183309605 0.332E-03 0.6219655871 0.0108130313 24684.3085
52 -231.5182489559 0.336E-03 0.6212924448 0.0108025741 24848.0015
53 -231.5182016052 0.327E-03 0.6210083686 0.0107947585 25235.6067
54 -231.5181703763 0.323E-03 0.6207904070 0.0107901772 25346.6637
55 -231.5181645579 0.317E-03 0.6206610632 0.0107905363 25451.9388
56 -231.5181151751 0.323E-03 0.6202037400 0.0107847003 25955.3532
59 -231.5181248027 0.319E-03 0.6201335377 0.0107882128 26099.3098
61 -231.5181420309 0.326E-03 0.6204549703 0.0107884238 26163.5693
62 -231.5181640333 0.322E-03 0.6205513162 0.0107920998 26705.9317
64 -231.5181944231 0.312E-03 0.6207424059 0.0107959940 26888.4603
65 -231.5182257573 0.309E-03 0.6210618116 0.0107994824 27041.7797
67 -231.5181974540 0.302E-03 0.6207734103 0.0107966731 27184.1387
69 -231.5183106180 0.286E-03 0.6219344779 0.0108078485 27238.6191
70 -231.5183288163 0.283E-03 0.6220387170 0.0108104884 27727.7316
72 -231.5183474119 0.279E-03 0.6220991772 0.0108138624 27898.1658
73 -231.5183549758 0.275E-03 0.6222311861 0.0108136989 27984.3137
75 -231.5184099377 0.266E-03 0.6225685694 0.0108224091 28104.4647
76 -231.5183938159 0.263E-03 0.6224469539 0.0108204995 28242.3227
77 -231.5184006283 0.260E-03 0.6224376863 0.0108221118 28368.3497
78 -231.5184152833 0.257E-03 0.6225628048 0.0108238354 28567.6271
79 -231.5183910851 0.255E-03 0.6223297936 0.0108213505 28596.1693
80 -231.5183692275 0.253E-03 0.6221646315 0.0108183782 28813.7081
81 -231.5183588498 0.250E-03 0.6221015184 0.0108172798 28890.1310
82 -231.5183430420 0.245E-03 0.6219027699 0.0108162692 29084.1520
83 -231.5183495119 0.242E-03 0.6219557702 0.0108172805 29102.9870
84 -231.5183955394 0.243E-03 0.6223359330 0.0108230809 29255.4038
85 -231.5184454092 0.245E-03 0.6228492894 0.0108280778 29381.0338
86 -231.5184382408 0.243E-03 0.6227236555 0.0108279405 29577.6674
87 -231.5184868403 0.239E-03 0.6230851496 0.0108349387 29746.2792
89 -231.5184622817 0.235E-03 0.6227676309 0.0108335453 29957.0640
91 -231.5184382238 0.230E-03 0.6225699651 0.0108299948 30157.9987
92 -231.5184663701 0.229E-03 0.6228863084 0.0108321807 30311.6014
93 -231.5184684912 0.227E-03 0.6228915968 0.0108324364 30502.7642
94 -231.5185156611 0.220E-03 0.6233490969 0.0108375755 30600.2981
96 -231.5185329704 0.218E-03 0.6234298972 0.0108409547 30721.6019
97 -231.5185427951 0.216E-03 0.6235543209 0.0108415556 30850.6413
98 -231.5185642185 0.214E-03 0.6237372548 0.0108439078 30982.3738
100 -231.5185221882 0.212E-03 0.6233068185 0.0108396661 31116.4947
103 -231.5184366301 0.198E-03 0.6228782110 0.0108257937 31247.8655
104 -231.5184268673 0.197E-03 0.6228195147 0.0108243613 31560.4625
105 -231.5184254755 0.195E-03 0.6228179062 0.0108239227 31723.2796
107 -231.5184448044 0.203E-03 0.6230998222 0.0108250510 31737.7359
108 -231.5184089431 0.201E-03 0.6226681098 0.0108228053 31782.0581
109 -231.5183953169 0.200E-03 0.6225183532 0.0108215423 31889.5107
110 -231.5184182817 0.199E-03 0.6227655861 0.0108234708 31948.9668
111 -231.5184024454 0.198E-03 0.6226128301 0.0108219546 32109.9028
112 -231.5183912052 0.197E-03 0.6225047459 0.0108206424 32241.2897
113 -231.5183827476 0.195E-03 0.6223747982 0.0108206787 32372.7198
114 -231.5184248450 0.198E-03 0.6227588515 0.0108253898 32529.1974
115 -231.5184326300 0.196E-03 0.6228170863 0.0108263965 32599.5502
117 -231.5184146267 0.194E-03 0.6226966455 0.0108243201 32609.4941
118 -231.5184176158 0.192E-03 0.6227533005 0.0108241841 32775.9756
119 -231.5184155080 0.191E-03 0.6227641548 0.0108235087 32788.1162
120 -231.5183893703 0.191E-03 0.6225134061 0.0108206039 33001.3665
122 -231.5183576141 0.191E-03 0.6222119678 0.0108172129 33180.5449
123 -231.5183684061 0.189E-03 0.6222853308 0.0108187514 33353.8949
124 -231.5183878621 0.189E-03 0.6224161512 0.0108219871 33585.6188
125 -231.5183875140 0.187E-03 0.6224241054 0.0108215661 33765.1729
126 -231.5183678709 0.188E-03 0.6222046183 0.0108203724 33966.7303
127 -231.5183951768 0.189E-03 0.6224770324 0.0108229592 33974.4757
128 -231.5183851514 0.187E-03 0.6224005458 0.0108215675 34153.9509
129 -231.5183748463 0.186E-03 0.6222740532 0.0108207351 34205.4480
131 -231.5183578974 0.186E-03 0.6220670381 0.0108194637 34369.8197
132 -231.5183677920 0.185E-03 0.6221234806 0.0108209828 34456.5816
134 -231.5184543036 0.183E-03 0.6229477133 0.0108303094 34580.6429
135 -231.5184741220 0.183E-03 0.6231854354 0.0108318978 34684.7398
136 -231.5184743378 0.182E-03 0.6231511942 0.0108323051 34775.2469
137 -231.5184819714 0.180E-03 0.6232374097 0.0108330298 34991.0097
138 -231.5184575435 0.181E-03 0.6230083783 0.0108303731 35141.8959
139 -231.5184594776 0.180E-03 0.6230175567 0.0108305057 35171.4735
140 -231.5184646279 0.178E-03 0.6230355957 0.0108314358 35174.2193
141 -231.5184873898 0.178E-03 0.6232387558 0.0108340214 35315.6600
142 -231.5184891239 0.178E-03 0.6232111080 0.0108347965 35402.7188
143 -231.5184983623 0.177E-03 0.6233069151 0.0108357758 35573.6762
144 -231.5184790824 0.177E-03 0.6231184580 0.0108337759 35654.7996
145 -231.5184826799 0.175E-03 0.6231855809 0.0108338752 35713.7589
146 -231.5184929096 0.174E-03 0.6232621685 0.0108351940 35830.5401
147 -231.5184851759 0.173E-03 0.6232110851 0.0108340326 35981.8069
148 -231.5184908267 0.172E-03 0.6232600154 0.0108347642 36093.5259
149 -231.5184954204 0.171E-03 0.6233413609 0.0108347022 36221.2486
151 -231.5184370305 0.169E-03 0.6228470091 0.0108275007 36410.2378
152 -231.5184398243 0.168E-03 0.6228690452 0.0108279759 36539.2852
153 -231.5184331488 0.167E-03 0.6227904341 0.0108274104 36700.5587
154 -231.5184291564 0.166E-03 0.6227342631 0.0108272821 36869.0280
155 -231.5184276270 0.165E-03 0.6227415259 0.0108268896 36999.8127
156 -231.5184257920 0.164E-03 0.6227443681 0.0108263669 37084.5561
157 -231.5184196757 0.163E-03 0.6226681687 0.0108259275 37198.5490
158 -231.5184104578 0.162E-03 0.6225750030 0.0108248759 37344.1130
159 -231.5184074200 0.161E-03 0.6225330314 0.0108247114 37434.2842
160 -231.5184153390 0.160E-03 0.6225823438 0.0108258353 37544.6073
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91810.215447 s ] [ CPU TIME: 6211779.300126 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91810.308797 s ] [ CPU TIME: 6211779.393191 s ] <<<<< ..
* Number of selectors 41928531
* 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 0.8992724968165425
Summary at N_det = 41942967
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43743865
# PT2 -0.08097611 0.00015933
# rPT2 -0.08010884 0.00015762
#
# E+PT2 -231.51841476 0.00015933
# E+rPT2 -231.51754749 0.00015762
# ============ =============================
N_det = 41942967
N_states = 1
* State 1
< S^2 > = 6.564858179610653E-003
E = -231.437438652256
Variance = 0.622542156628514
PT norm = 0.104049000201236
PT2 = -8.097610907630559E-002
rPT2 = -8.010883524930425E-002
E+PT2 = -231.518414761333 +/- 1.593284180235083E-004
E+rPT2 = -231.517547487506 +/- 1.576219719071716E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 30.229542 GB ] [ VIRT MEM : 33.702663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91832.802044 s ] [ CPU TIME: 6212964.307097 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 203.879818560847
Ven = -945.246929179831
Vee = 278.708279820737
Vecp = 0.000000000000000E+000
T = 231.221392145991
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225338 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.772369 s ] [ CPU TIME: 6247473.295251 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225376 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.798540 s ] [ CPU TIME: 6247475.141347 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225388 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.820964 s ] [ CPU TIME: 6247476.727456 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 30.225391 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92316.089187 s ] [ CPU TIME: 6247491.537811 s ] <<<<< ..
* Number of unique beta determinants 5326600
* Number of unique alpha determinants 5444874

412
furan/cc-pvdz/furan.restart.nofci.out
View File

@ -228,3 +228,415 @@ H 1.000000 0.000000 -1.371462 1.837134
.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.926462 s ] [ CPU TIME: 5943.216483 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.217369 s ] [ CPU TIME: 1121099.774030 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.250431 s ] [ CPU TIME: 1121099.775238 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.321432 s ] [ CPU TIME: 1121099.776489 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.321704 s ] [ CPU TIME: 1121099.776700 s ] <<<<< ..
* Nuclear repulsion energy 161.1082298389516
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16911.369483 s ] [ CPU TIME: 1121099.778272 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.809086 s ] [ CPU TIME: 1121141.662661 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.833528 s ] [ CPU TIME: 1121141.663451 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16913.888646 s ] [ CPU TIME: 1121141.664694 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.545380 GB ] [ VIRT MEM : 28.646179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16914.855473 s ] [ CPU TIME: 1121142.605409 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.019800 s ] [ CPU TIME: 1121223.384305 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.057355 s ] [ CPU TIME: 1121226.044820 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.072350 s ] [ CPU TIME: 1121227.107573 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16916.073490 s ] [ CPU TIME: 1121227.188574 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41919613
* Number of threads for diagonalization 72
* Memory(Gb) 64.86538222059608
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3053983822 0.005385 0.604E-10
2 -229.3053983824 0.005385 0.203E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.465809 GB ] [ VIRT MEM : 77.089996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49294.614230 s ] [ CPU TIME: 3310566.691945 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.542820 GB ] [ VIRT MEM : 28.678356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49296.870372 s ] [ CPU TIME: 3310574.597201 s ] <<<<< ..
* Energy of state 1 -229.3053983824009
* S^2 of state 1 0.5384533727503459E-02
* Saved determinants 41919613
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49788.014154 s ] [ CPU TIME: 3315619.129910 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49788.043603 s ] [ CPU TIME: 3315619.160020 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.293130 s ] [ CPU TIME: 3316067.223349 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.295972 s ] [ CPU TIME: 3316067.427714 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49808.386839 s ] [ CPU TIME: 3316073.954015 s ] <<<<< ..
* Number of selectors 41898310
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3053983824009
.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49836.864906 s ] [ CPU TIME: 3317276.019835 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49836.951587 s ] [ CPU TIME: 3317276.106259 s ] <<<<< ..
* Number of selectors 41898310
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42358543
* Number of fragmented tasks 8832
* Number of threads for PT2 72
* Memory (Gb) 22.30611666180193
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 40.288963 GB ] [ VIRT MEM : 46.922520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49978.185107 s ] [ CPU TIME: 3318684.841482 s ] <<<<< ..
3 -229.3721040386 0.355E-02 0.5610687264 0.0082750870 3763.0638
4 -229.3707874515 0.251E-02 0.5438780037 0.0081950467 4413.5613
5 -229.3713311025 0.190E-02 0.5479190738 0.0082759093 5132.6952
6 -229.3715276577 0.158E-02 0.5509509739 0.0082737906 5839.8262
7 -229.3710208216 0.141E-02 0.5467719913 0.0082080779 6324.9708
8 -229.3709613746 0.116E-02 0.5461341931 0.0082045352 6974.1793
9 -229.3703281466 0.118E-02 0.5391088928 0.0081477001 7541.4590
10 -229.3700119322 0.112E-02 0.5364457854 0.0081074661 7913.3159
12 -229.3698499534 0.939E-03 0.5353585149 0.0080801939 8227.3772
13 -229.3698710441 0.862E-03 0.5343939882 0.0080970777 8397.3200
14 -229.3699150415 0.798E-03 0.5341591549 0.0081134276 8765.3476
15 -229.3696400651 0.793E-03 0.5308041304 0.0080915780 9077.5750
16 -229.3696514342 0.712E-03 0.5311109732 0.0080855454 9228.5883
17 -229.3697346306 0.673E-03 0.5315739419 0.0080998757 9323.9032
18 -229.3699001329 0.634E-03 0.5328075698 0.0081239969 9518.8264
19 -229.3698355287 0.603E-03 0.5323613747 0.0081139299 10011.7917
20 -229.3697600404 0.567E-03 0.5311948115 0.0081139419 10468.3468
21 -229.3697816414 0.539E-03 0.5310512184 0.0081216157 10758.6147
23 -229.3699009550 0.520E-03 0.5320098067 0.0081357739 10937.4523
24 -229.3698943328 0.498E-03 0.5322519163 0.0081305325 11026.4182
25 -229.3698783283 0.456E-03 0.5319230345 0.0081317732 11128.8062
26 -229.3699944108 0.454E-03 0.5331373017 0.0081440649 11366.3571
27 -229.3699769176 0.437E-03 0.5324324674 0.0081498840 11735.6729
28 -229.3699450592 0.423E-03 0.5319281454 0.0081487933 12162.6689
29 -229.3698468786 0.399E-03 0.5306902463 0.0081426503 12375.6281
30 -229.3698939364 0.388E-03 0.5309643937 0.0081498140 12688.2240
31 -229.3698247205 0.382E-03 0.5300252886 0.0081468911 12850.7019
32 -229.3698216764 0.369E-03 0.5300425264 0.0081455538 13151.6775
33 -229.3697569284 0.359E-03 0.5293099112 0.0081396322 13258.6721
34 -229.3696627983 0.361E-03 0.5281692879 0.0081326860 13593.2539
35 -229.3696497958 0.350E-03 0.5278344939 0.0081338472 13703.1840
36 -229.3696272944 0.341E-03 0.5275447247 0.0081317179 14000.6781
38 -229.3695430091 0.336E-03 0.5267938489 0.0081212442 14306.8632
41 -229.3696122914 0.316E-03 0.5274146684 0.0081281792 14536.8309
42 -229.3695473189 0.315E-03 0.5269542596 0.0081191147 14825.4030
43 -229.3695656106 0.308E-03 0.5271849393 0.0081200003 15071.7880
44 -229.3695422619 0.302E-03 0.5270142086 0.0081165629 15416.6512
46 -229.3696173805 0.295E-03 0.5277743624 0.0081242241 15492.0823
47 -229.3695967220 0.290E-03 0.5275348508 0.0081226891 15519.0122
48 -229.3696021011 0.280E-03 0.5275277293 0.0081240066 15835.7896
50 -229.3695939573 0.268E-03 0.5272395434 0.0081258330 15925.9771
51 -229.3695904853 0.263E-03 0.5272087739 0.0081263853 16012.5980
52 -229.3695946225 0.259E-03 0.5272973616 0.0081257403 16105.6309
53 -229.3695831772 0.254E-03 0.5272439373 0.0081237077 16167.9610
54 -229.3695719815 0.249E-03 0.5271428473 0.0081223281 16295.4958
55 -229.3696129830 0.247E-03 0.5275145018 0.0081270718 16425.0043
56 -229.3695975464 0.243E-03 0.5273969775 0.0081246752 16456.8970
58 -229.3695481981 0.234E-03 0.5270596798 0.0081171772 16579.1833
59 -229.3695205437 0.232E-03 0.5267365923 0.0081147746 16585.0668
60 -229.3694889992 0.230E-03 0.5263699700 0.0081120459 16632.0147
61 -229.3695026310 0.226E-03 0.5264959572 0.0081139001 16707.4880
62 -229.3694989603 0.223E-03 0.5264639012 0.0081134590 16821.0669
63 -229.3695643142 0.229E-03 0.5270735124 0.0081205357 17004.8774
67 -229.3695171123 0.226E-03 0.5268863477 0.0081122588 17025.9389
68 -229.3695035846 0.223E-03 0.5267770600 0.0081106426 17120.3330
69 -229.3695322250 0.222E-03 0.5270892557 0.0081134591 17251.4591
70 -229.3695180597 0.219E-03 0.5269332071 0.0081123394 17337.1802
71 -229.3694822306 0.217E-03 0.5265927791 0.0081082291 17389.2340
72 -229.3694609720 0.215E-03 0.5263483528 0.0081063731 17401.3873
73 -229.3694665677 0.212E-03 0.5263688447 0.0081070982 17488.6279
74 -229.3695392840 0.222E-03 0.5273664445 0.0081116473 17608.8423
75 -229.3695641445 0.220E-03 0.5276024796 0.0081145862 17757.5376
77 -229.3696306249 0.219E-03 0.5281776991 0.0081228744 17849.4530
78 -229.3696185394 0.217E-03 0.5279940564 0.0081225073 17983.1878
80 -229.3695689950 0.214E-03 0.5274661837 0.0081175616 18145.8609
81 -229.3695898477 0.213E-03 0.5276630639 0.0081197231 18150.1747
82 -229.3695723440 0.211E-03 0.5274694853 0.0081180354 18248.4192
83 -229.3695563286 0.209E-03 0.5272701632 0.0081166594 18307.2031
84 -229.3695727213 0.207E-03 0.5274531212 0.0081183357 18411.3173
85 -229.3695494467 0.205E-03 0.5272178610 0.0081154325 18466.6298
86 -229.3695601421 0.203E-03 0.5273326770 0.0081162966 18554.5368
87 -229.3695914315 0.203E-03 0.5276102117 0.0081198165 18659.4322
89 -229.3696251350 0.201E-03 0.5279800769 0.0081228830 18746.3178
90 -229.3696100681 0.196E-03 0.5278300742 0.0081213665 18773.0427
91 -229.3696210781 0.195E-03 0.5279647360 0.0081224508 19010.3259
93 -229.3696210871 0.191E-03 0.5280130971 0.0081214586 19078.2813
94 -229.3696129076 0.189E-03 0.5278824528 0.0081212921 19090.0883
95 -229.3695733041 0.187E-03 0.5274547236 0.0081171836 19093.8152
96 -229.3695639185 0.185E-03 0.5273643794 0.0081162238 19226.6555
97 -229.3695508331 0.184E-03 0.5272264548 0.0081149117 19339.9954
98 -229.3695369426 0.183E-03 0.5270778908 0.0081136795 19376.0497
100 -229.3695460743 0.180E-03 0.5271279307 0.0081152010 19467.1798
101 -229.3695671057 0.179E-03 0.5273421260 0.0081173919 19498.1894
103 -229.3695070532 0.177E-03 0.5267442178 0.0081115992 19653.3830
104 -229.3694819204 0.177E-03 0.5264726627 0.0081093499 19781.3881
105 -229.3694878435 0.175E-03 0.5265082438 0.0081100580 19900.4368
107 -229.3694823772 0.169E-03 0.5264436188 0.0081098827 19988.1530
110 -229.3695120121 0.167E-03 0.5267490749 0.0081126669 20065.5638
111 -229.3695029726 0.165E-03 0.5266910684 0.0081115086 20182.0962
112 -229.3695111766 0.164E-03 0.5268336414 0.0081117490 20195.2690
113 -229.3695121703 0.162E-03 0.5268508978 0.0081118106 20276.0724
114 -229.3695186179 0.161E-03 0.5268889592 0.0081128389 20406.0146
115 -229.3695162438 0.159E-03 0.5268550432 0.0081127871 20439.5039
116 -229.3694964687 0.159E-03 0.5266656678 0.0081105653 20441.4319
117 -229.3694855984 0.158E-03 0.5265593888 0.0081095193 20465.1540
118 -229.3694703115 0.158E-03 0.5263851466 0.0081081956 20501.0286
119 -229.3694476619 0.158E-03 0.5261525406 0.0081059559 20535.7599
120 -229.3694486549 0.157E-03 0.5261612798 0.0081060115 20659.2229
121 -229.3694672491 0.155E-03 0.5263379733 0.0081081475 20678.5013
122 -229.3694498919 0.155E-03 0.5261037303 0.0081072279 20720.2955
123 -229.3694727350 0.155E-03 0.5263457143 0.0081094760 20887.6368
124 -229.3694670146 0.154E-03 0.5262556684 0.0081092432 21087.4032
126 -229.3694489235 0.152E-03 0.5260232277 0.0081081043 21263.6867
128 -229.3694466173 0.151E-03 0.5260213085 0.0081074163 21341.4360
129 -229.3694583170 0.147E-03 0.5261130899 0.0081091309 21366.3623
131 -229.3694716776 0.145E-03 0.5263409932 0.0081094983 21436.5491
132 -229.3694862401 0.145E-03 0.5264740297 0.0081110009 21474.8234
133 -229.3695091058 0.146E-03 0.5267392108 0.0081128333 21538.3231
134 -229.3695108397 0.144E-03 0.5267285705 0.0081133069 21712.5128
137 -229.3695214480 0.144E-03 0.5268601046 0.0081143870 21830.9548
138 -229.3695269339 0.143E-03 0.5269178108 0.0081148935 21928.5323
139 -229.3695497398 0.144E-03 0.5271380641 0.0081172463 22015.0899
142 -229.3695346598 0.142E-03 0.5269688650 0.0081158250 22041.6899
143 -229.3695149962 0.143E-03 0.5267743040 0.0081137575 22202.5920
144 -229.3695074190 0.142E-03 0.5267003978 0.0081129148 22223.5836
145 -229.3695278117 0.142E-03 0.5269958536 0.0081139753 22245.3490
146 -229.3695411727 0.142E-03 0.5271904558 0.0081147002 22323.7975
147 -229.3695277325 0.141E-03 0.5270306554 0.0081135577 22395.3638
148 -229.3695213335 0.141E-03 0.5269513419 0.0081130849 22434.4621
149 -229.3695049246 0.141E-03 0.5267685610 0.0081115666 22526.6302
151 -229.3695023726 0.140E-03 0.5267656747 0.0081110205 22617.5823
152 -229.3694962211 0.139E-03 0.5266854808 0.0081106666 22734.8711
153 -229.3694853427 0.137E-03 0.5265719436 0.0081096275 22827.7819
154 -229.3694828153 0.136E-03 0.5265671591 0.0081091865 22864.6590
155 -229.3694711302 0.135E-03 0.5264683815 0.0081077375 23016.1923
156 -229.3694726951 0.135E-03 0.5264973016 0.0081077564 23046.4630
157 -229.3694552153 0.135E-03 0.5263026987 0.0081061044 23103.0971
158 -229.3694595986 0.134E-03 0.5263459354 0.0081065335 23197.4842
159 -229.3694595275 0.134E-03 0.5264068134 0.0081058912 23211.0709
160 -229.3694456298 0.134E-03 0.5262789559 0.0081042726 23290.9170
162 -229.3694312538 0.133E-03 0.5260903639 0.0081034438 23361.3181
163 -229.3694198422 0.133E-03 0.5259614034 0.0081024772 23470.6119
165 -229.3694046626 0.132E-03 0.5257769287 0.0081012335 23568.1867
167 -229.3693990099 0.130E-03 0.5256876584 0.0081010065 23597.6099
168 -229.3693936583 0.133E-03 0.5255890289 0.0081010467 23698.5900
169 -229.3693764204 0.133E-03 0.5254146193 0.0080993186 23730.9990
170 -229.3693669268 0.133E-03 0.5253236704 0.0080982579 23836.3423
171 -229.3693524102 0.133E-03 0.5251843997 0.0080966530 23948.3429
172 -229.3693479735 0.132E-03 0.5251318041 0.0080962527 24034.6929
173 -229.3693555380 0.131E-03 0.5252261781 0.0080967864 24055.7169
174 -229.3693502743 0.131E-03 0.5251400336 0.0080966742 24179.8678
175 -229.3693389116 0.130E-03 0.5250080000 0.0080956837 24230.9180
176 -229.3693543154 0.131E-03 0.5251663248 0.0080972278 24254.6096
177 -229.3693576371 0.130E-03 0.5252201024 0.0080972983 24307.7379
179 -229.3693545955 0.129E-03 0.5252306316 0.0080963896 24354.7520
180 -229.3693479888 0.128E-03 0.5251703094 0.0080955886 24377.1419
181 -229.3693477050 0.128E-03 0.5251522323 0.0080956909 24465.4623
182 -229.3693595708 0.127E-03 0.5252639257 0.0080969754 24580.2981
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74575.257710 s ] [ CPU TIME: 5030165.581860 s ] <<<<< ..
* Number of generators 41898310
.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74575.344310 s ] [ CPU TIME: 5030165.668195 s ] <<<<< ..
* Number of selectors 41898310
* 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 0.9125370598966134
Summary at N_det = 41919613
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30539838
# PT2 -0.06397211 0.00012591
# rPT2 -0.06345821 0.00012490
#
# E+PT2 -229.36937049 0.00012591
# E+rPT2 -229.36885660 0.00012490
# ============ =============================
N_det = 41919613
N_states = 1
* State 1
< S^2 > = 5.384533727503459E-003
E = -229.305398382401
Variance = 0.525384756667587
PT norm = 8.998958366666490E-002
PT2 = -6.397210598159384E-002
rPT2 = -6.345821342629830E-002
E+PT2 = -229.369370488382 +/- 1.259070024824984E-004
E+rPT2 = -229.368856595827 +/- 1.248955824230439E-004
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Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 161.108229838952
Ven = -858.044612715070
Vee = 238.540401033635
Vecp = 0.000000000000000E+000
T = 229.090583460083
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.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
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.. >>>>> [ WALL TIME: 75012.751536 s ] [ CPU TIME: 5061084.430522 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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* Number of unique beta determinants 4598811
* Number of unique alpha determinants 4621052