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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec

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Pierre-Francois Loos 2020-11-03 12:27:09 +01:00
commit b5d7f9e0db
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cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out
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@ -4275,3 +4275,588 @@ Iter Energy S^2 Residual
5 -193.4249097242 0.010599 0.431E-07
6 -193.4249098274 0.010568 0.124E-07
7 -193.4249098653 0.010547 0.418E-08
8 -193.4249098738 0.010543 0.771E-09
9 -193.4249098758 0.010542 0.131E-09
10 -193.4249098761 0.010543 0.204E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.164505 GB ] [ VIRT MEM : 45.918667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53916.706238 s ] [ CPU TIME: 3754692.817958 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.695953 GB ] [ VIRT MEM : 21.697456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53918.692584 s ] [ CPU TIME: 3754700.226620 s ] <<<<< ..
* Energy of state 1 -193.4249098761376
* S^2 of state 1 0.1054280912104339E-01
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54192.178790 s ] [ CPU TIME: 3758320.068512 s ] <<<<< ..
* Number of generators 20959243
.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54192.224567 s ] [ CPU TIME: 3758323.356021 s ] <<<<< ..
* Number of selectors 20959243
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4249098761376
.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54211.222256 s ] [ CPU TIME: 3759227.884072 s ] <<<<< ..
* Number of generators 20959243
.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54211.265972 s ] [ CPU TIME: 3759227.927623 s ] <<<<< ..
* Number of selectors 20959243
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 21890985
* Number of fragmented tasks 19462
* Number of threads for PT2 72
* Memory (Gb) 25.53255155909806
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5259521300 0.120E-02 0.5486887532 0.0194862139 1768.5257
4 -193.5265716713 0.105E-02 0.5504312321 0.0196487490 2197.0455
5 -193.5264692784 0.898E-03 0.5499591319 0.0196232885 2647.9418
6 -193.5255930966 0.117E-02 0.5447823877 0.0194703588 3044.6357
7 -193.5260410895 0.109E-02 0.5461086655 0.0195974541 3268.3312
8 -193.5259036185 0.908E-03 0.5460925332 0.0195411251 3699.5499
9 -193.5265475930 0.103E-02 0.5500917494 0.0196524975 4133.8196
10 -193.5266568846 0.921E-03 0.5507960579 0.0196739809 4253.0202
11 -193.5268156415 0.846E-03 0.5512804541 0.0197137635 4473.5189
12 -193.5268924634 0.775E-03 0.5522985682 0.0197018421 4609.7929
13 -193.5264046366 0.804E-03 0.5499054905 0.0196047423 4979.1014
14 -193.5260101114 0.845E-03 0.5475556963 0.0195368134 5157.9959
15 -193.5262352800 0.818E-03 0.5489623707 0.0195786058 5499.5540
16 -193.5265867145 0.844E-03 0.5508644558 0.0196473665 5533.3653
17 -193.5264387420 0.798E-03 0.5499430720 0.0196255241 5589.3617
18 -193.5261558712 0.804E-03 0.5482270163 0.0195831337 5922.2457
19 -193.5260341872 0.775E-03 0.5476437869 0.0195552741 6250.0683
20 -193.5263911710 0.819E-03 0.5497143078 0.0196210258 6522.6117
21 -193.5261131659 0.828E-03 0.5479227450 0.0195787278 6567.4330
22 -193.5259337876 0.768E-03 0.5470001323 0.0195438211 7057.3318
23 -193.5257348437 0.760E-03 0.5457530170 0.0195115883 7076.4111
24 -193.5255797099 0.744E-03 0.5445190509 0.0194942320 7240.5869
25 -193.5256803530 0.721E-03 0.5451610198 0.0195139183 7390.0703
27 -193.5258903367 0.651E-03 0.5462745250 0.0195548534 7709.1098
28 -193.5258168701 0.631E-03 0.5458395278 0.0195406230 7974.6781
29 -193.5258816952 0.612E-03 0.5460942673 0.0195554727 8230.0530
30 -193.5258808769 0.591E-03 0.5463278817 0.0195464926 8597.8839
32 -193.5259337341 0.556E-03 0.5467786553 0.0195537020 8996.0959
33 -193.5259826205 0.539E-03 0.5470611839 0.0195610912 9087.2664
34 -193.5258468743 0.541E-03 0.5462712414 0.0195383821 9360.4734
35 -193.5258865051 0.526E-03 0.5465122059 0.0195441580 9551.4079
37 -193.5258836881 0.494E-03 0.5467541826 0.0195343147 9661.8428
38 -193.5259010938 0.481E-03 0.5467993240 0.0195381980 9769.9589
39 -193.5258638493 0.470E-03 0.5465996898 0.0195315354 9957.7617
40 -193.5259043686 0.460E-03 0.5469778558 0.0195340655 10145.9879
41 -193.5257495405 0.463E-03 0.5461112488 0.0195051313 10315.9007
42 -193.5258082877 0.455E-03 0.5464850913 0.0195150504 10502.2745
43 -193.5258805705 0.450E-03 0.5468777266 0.0195270746 10837.4252
45 -193.5258650547 0.437E-03 0.5469557154 0.0195206228 11096.8710
47 -193.5256833584 0.442E-03 0.5461090878 0.0194836193 11272.0578
48 -193.5257693923 0.441E-03 0.5467687434 0.0194937375 11403.3332
49 -193.5257725116 0.432E-03 0.5467626439 0.0194940883 11500.8721
50 -193.5258345462 0.428E-03 0.5471305576 0.0195036078 11669.3088
51 -193.5258830296 0.422E-03 0.5474144233 0.0195120705 11824.4876
53 -193.5260337047 0.423E-03 0.5482404700 0.0195410308 12054.5301
54 -193.5260820438 0.418E-03 0.5485940784 0.0195477877 12100.6908
55 -193.5260531215 0.411E-03 0.5483666523 0.0195451062 12122.4698
56 -193.5260731825 0.404E-03 0.5484787335 0.0195486078 12231.6939
58 -193.5259005838 0.395E-03 0.5473723419 0.0195222096 12395.6359
59 -193.5258337733 0.394E-03 0.5468943195 0.0195130968 12449.1880
61 -193.5259026993 0.389E-03 0.5473577229 0.0195232102 12608.2329
63 -193.5259603527 0.384E-03 0.5477926037 0.0195311075 12769.2169
64 -193.5259733560 0.378E-03 0.5478226861 0.0195337828 12771.1489
65 -193.5259379170 0.364E-03 0.5476961125 0.0195246901 12942.6859
67 -193.5259457905 0.354E-03 0.5478251818 0.0195230750 12951.1539
68 -193.5259055454 0.351E-03 0.5476364444 0.0195147818 13012.4958
69 -193.5259150895 0.346E-03 0.5477403496 0.0195145044 13107.4431
70 -193.5259652336 0.344E-03 0.5480037605 0.0195242175 13315.6904
71 -193.5258886741 0.345E-03 0.5475138792 0.0195124444 13352.0229
72 -193.5258686868 0.341E-03 0.5473539185 0.0195107362 13380.6639
74 -193.5258134356 0.334E-03 0.5469160130 0.0195042896 13710.7939
76 -193.5257865497 0.326E-03 0.5467388002 0.0194994695 13800.7928
77 -193.5257364565 0.322E-03 0.5465134438 0.0194880240 13920.8727
79 -193.5257675386 0.315E-03 0.5467187579 0.0194925085 14018.0599
80 -193.5257800977 0.311E-03 0.5467802895 0.0194944750 14184.5737
81 -193.5258031883 0.308E-03 0.5469343740 0.0194980214 14293.5880
82 -193.5258101973 0.305E-03 0.5469959669 0.0194982408 14373.0104
85 -193.5256961462 0.295E-03 0.5463859286 0.0194758811 14409.0218
86 -193.5256855245 0.292E-03 0.5462966447 0.0194745715 14641.3369
88 -193.5256765765 0.285E-03 0.5463068143 0.0194713392 14775.0518
89 -193.5256755121 0.282E-03 0.5463246200 0.0194711563 14908.1648
91 -193.5256339579 0.278E-03 0.5460854467 0.0194639802 14978.8759
92 -193.5256371567 0.275E-03 0.5462026423 0.0194618235 14980.1742
93 -193.5256268906 0.274E-03 0.5461190197 0.0194606850 15049.4079
94 -193.5256020901 0.272E-03 0.5459591487 0.0194568439 15205.7749
95 -193.5256101784 0.269E-03 0.5459788556 0.0194590166 15218.5398
97 -193.5256558659 0.266E-03 0.5461877741 0.0194692738 15545.2998
100 -193.5256675444 0.262E-03 0.5462798387 0.0194699994 15642.8768
103 -193.5255986856 0.260E-03 0.5459754931 0.0194552125 15743.9333
104 -193.5255914792 0.258E-03 0.5459204549 0.0194543801 15749.4419
105 -193.5255712971 0.256E-03 0.5458100138 0.0194505325 15865.5720
106 -193.5255814086 0.254E-03 0.5458634385 0.0194522676 15972.8553
107 -193.5255553380 0.253E-03 0.5457121532 0.0194479645 16028.3658
109 -193.5255311222 0.246E-03 0.5454599335 0.0194472664 16121.3579
112 -193.5255172206 0.240E-03 0.5454210911 0.0194434069 16236.6268
113 -193.5255243931 0.238E-03 0.5454913429 0.0194438836 16256.7358
114 -193.5255055925 0.236E-03 0.5453401486 0.0194415924 16450.7989
116 -193.5254756017 0.234E-03 0.5451719675 0.0194361642 16486.5348
117 -193.5254932879 0.232E-03 0.5452789318 0.0194390937 16530.3148
118 -193.5254859497 0.230E-03 0.5452979623 0.0194361028 16626.3419
120 -193.5254907120 0.230E-03 0.5452453476 0.0194390023 16834.1819
123 -193.5255248121 0.226E-03 0.5454909466 0.0194439119 16887.8968
124 -193.5255391312 0.225E-03 0.5456423981 0.0194448688 17011.0720
125 -193.5255262848 0.223E-03 0.5455776886 0.0194423306 17132.3568
126 -193.5255292125 0.221E-03 0.5456258758 0.0194421039 17373.3449
129 -193.5254893197 0.219E-03 0.5454323399 0.0194338969 17558.1501
132 -193.5255572841 0.213E-03 0.5459037631 0.0194421163 17633.1290
133 -193.5255334845 0.213E-03 0.5457668469 0.0194380269 17638.5786
134 -193.5255288852 0.212E-03 0.5458176716 0.0194351376 17646.1058
135 -193.5255177098 0.210E-03 0.5457779831 0.0194325808 17710.7220
137 -193.5254834876 0.209E-03 0.5455473440 0.0194272213 17792.4734
138 -193.5254854443 0.207E-03 0.5455365490 0.0194281825 17855.4867
139 -193.5255094246 0.207E-03 0.5457077054 0.0194314993 18127.5379
143 -193.5254352854 0.202E-03 0.5452519563 0.0194180252 18151.6758
144 -193.5254199032 0.201E-03 0.5451728048 0.0194148232 18164.7258
145 -193.5254264780 0.200E-03 0.5452190223 0.0194156067 18204.7900
146 -193.5254477799 0.200E-03 0.5453318680 0.0194199317 18262.0032
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.365097 GB ] [ VIRT MEM : 23.681385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72554.776610 s ] [ CPU TIME: 5065840.208218 s ] <<<<< ..
* Number of generators 20959243
.. >>>>> [ RES MEM : 19.365097 GB ] [ VIRT MEM : 23.681385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72554.820419 s ] [ CPU TIME: 5065840.251864 s ] <<<<< ..
* Number of selectors 20959243
* 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 0.8621072422320069
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42490988
# PT2 -0.10053790 0.00019976
# rPT2 -0.09862266 0.00019596
#
# E+PT2 -193.52544778 0.00019976
# E+rPT2 -193.52353253 0.00019596
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 1.054280912104339E-002
E = -193.424909876138
Variance = 0.545331868013677
PT norm = 0.139355415194792
PT2 = -0.100537903743664
rPT2 = -9.862265844817736E-002
E+PT2 = -193.525447779881 +/- 1.997633514156506E-004
E+rPT2 = -193.523532534586 +/- 1.959578630897259E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.980911250773
Vee = 219.429272882040
Vecp = 0.000000000000000E+000
T = 193.236712616431
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1005 -193.53867476
-0.1020 -193.53170513
-0.1030 -193.53636138
-0.1043 -193.53397583
-0.1064 -193.54013119
-0.1115 -193.54372081
-0.1224 -193.54610901
=========== ===================
* Number of unique beta determinants 2655307
* Number of unique alpha determinants 2697422
.. >>>>> [ RES MEM : 25.141449 GB ] [ VIRT MEM : 34.040554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80888.694701 s ] [ CPU TIME: 5634909.849516 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943037
* Number of threads for diagonalization 72
* Memory(Gb) 63.59372384473681
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4249098764 0.010543 0.773E-03
2 -193.4284651060 0.011808 0.502E-04
3 -193.4285372046 0.011870 0.103E-04
4 -193.4285493815 0.011888 0.298E-06
5 -193.4285504636 0.011868 0.108E-06
6 -193.4285506921 0.011842 0.300E-07
7 -193.4285507941 0.011814 0.108E-07
8 -193.4285508186 0.011808 0.162E-08
9 -193.4285508228 0.011808 0.252E-09
10 -193.4285508235 0.011809 0.357E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.744747 GB ] [ VIRT MEM : 82.128513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163463.977510 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.807507 GB ] [ VIRT MEM : 33.690018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163467.994533 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4285508234690
* S^2 of state 1 0.1180893728642071E-01
* Saved determinants 41943037
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.730713 GB ] [ VIRT MEM : 28.006802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164019.242355 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 23.730713 GB ] [ VIRT MEM : 28.006802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164019.333281 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4285508234690
.. >>>>> [ RES MEM : 31.075512 GB ] [ VIRT MEM : 35.354301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164055.766213 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 31.075512 GB ] [ VIRT MEM : 35.354301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164055.852816 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42844420
* Number of fragmented tasks 19646
* Number of threads for PT2 72
* Memory (Gb) 27.66251030489802
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5263054825 0.211E-02 0.5327689001 0.0188100639 2959.0890
4 -193.5272579796 0.176E-02 0.5379697488 0.0189903218 3712.0472
5 -193.5261232951 0.193E-02 0.5320124141 0.0187647220 4369.0377
6 -193.5270043448 0.181E-02 0.5369607737 0.0189288500 5125.1894
7 -193.5277461510 0.170E-02 0.5404349080 0.0190804282 5711.2374
8 -193.5276938830 0.148E-02 0.5407667206 0.0190619319 6385.8404
9 -193.5279987489 0.134E-02 0.5423135004 0.0191217737 7103.7925
10 -193.5278697258 0.120E-02 0.5407985912 0.0191205481 7512.4751
11 -193.5275272024 0.114E-02 0.5389457187 0.0190591879 7616.1468
12 -193.5268985128 0.122E-02 0.5356551319 0.0189397293 8209.8592
13 -193.5267065732 0.109E-02 0.5353179168 0.0188767211 8495.6454
14 -193.5269139203 0.103E-02 0.5358677129 0.0189291074 9063.5617
15 -193.5269067945 0.960E-03 0.5356663935 0.0189312850 9570.5571
16 -193.5266337014 0.939E-03 0.5339928094 0.0188869540 9657.7824
17 -193.5267197334 0.876E-03 0.5344452753 0.0189037538 9808.8821
18 -193.5270491877 0.890E-03 0.5369244480 0.0189494440 10220.4867
19 -193.5270119010 0.842E-03 0.5365101672 0.0189483929 10866.7380
20 -193.5270028972 0.801E-03 0.5366224691 0.0189423788 11467.9423
21 -193.5271658219 0.779E-03 0.5380799611 0.0189604179 11690.1962
22 -193.5271488354 0.742E-03 0.5376785891 0.0189669890 11890.0204
23 -193.5274487374 0.798E-03 0.5392105871 0.0190259561 12180.5583
24 -193.5272044925 0.802E-03 0.5379556679 0.0189757811 12531.7502
25 -193.5272086682 0.769E-03 0.5379624203 0.0189782533 12683.1709
26 -193.5272732024 0.741E-03 0.5381383024 0.0189955879 12808.9241
27 -193.5272779825 0.713E-03 0.5381906766 0.0189947442 13373.3197
28 -193.5274333409 0.705E-03 0.5389063558 0.0190275674 13978.0943
29 -193.5272350685 0.662E-03 0.5381919943 0.0189744460 14529.8577
30 -193.5271747703 0.642E-03 0.5378921804 0.0189624095 14997.4293
31 -193.5271149813 0.624E-03 0.5374585643 0.0189537816 15197.6205
32 -193.5270288347 0.610E-03 0.5369319344 0.0189382955 15670.6880
33 -193.5270197299 0.591E-03 0.5367931862 0.0189378801 16097.1503
34 -193.5269362196 0.564E-03 0.5362102239 0.0189291173 16521.9109
35 -193.5271350849 0.583E-03 0.5372383487 0.0189663522 16907.5044
36 -193.5270280220 0.577E-03 0.5367843246 0.0189423930 16981.8399
37 -193.5270721021 0.556E-03 0.5370665391 0.0189490354 17365.4485
39 -193.5272478785 0.545E-03 0.5381953296 0.0189750269 17531.8413
40 -193.5271471035 0.540E-03 0.5373914099 0.0189630644 17762.7503
41 -193.5271217505 0.527E-03 0.5372940896 0.0189568420 18200.7120
42 -193.5270357542 0.516E-03 0.5371229067 0.0189287357 18596.5445
43 -193.5269402476 0.513E-03 0.5364941173 0.0189141629 19084.0799
44 -193.5268537822 0.509E-03 0.5358953763 0.0189015446 19329.4485
45 -193.5268550040 0.497E-03 0.5358537296 0.0189034386 19367.8053
46 -193.5267472588 0.477E-03 0.5353141333 0.0188811813 19668.5885
47 -193.5266750097 0.472E-03 0.5348645263 0.0188706816 19944.0073
48 -193.5266326323 0.464E-03 0.5345568736 0.0188644058 20216.9448
49 -193.5265333687 0.454E-03 0.5341630799 0.0188412941 20271.6243
50 -193.5265246829 0.445E-03 0.5342432510 0.0188371145 20583.5322
51 -193.5265041523 0.437E-03 0.5340196880 0.0188361404 20794.5583
52 -193.5265418402 0.430E-03 0.5342333122 0.0188430135 21151.7404
54 -193.5264374398 0.421E-03 0.5336287670 0.0188250526 21355.4004
55 -193.5264216333 0.413E-03 0.5336185126 0.0188199150 21557.2094
56 -193.5263447243 0.413E-03 0.5332236844 0.0188054866 21734.9344
58 -193.5262852650 0.409E-03 0.5328407606 0.0187954639 21904.2684
59 -193.5263097623 0.408E-03 0.5329412752 0.0188002091 22060.0282
61 -193.5263915438 0.402E-03 0.5335173342 0.0188115692 22180.4819
62 -193.5264186962 0.397E-03 0.5335813756 0.0188189483 22423.1085
63 -193.5264693888 0.394E-03 0.5337614500 0.0188313555 22818.3233
64 -193.5264857967 0.388E-03 0.5337716673 0.0188361764 22831.0066
65 -193.5264467294 0.384E-03 0.5334771030 0.0188320901 22887.2814
67 -193.5263911359 0.376E-03 0.5331072671 0.0188244121 23139.7953
68 -193.5263649637 0.371E-03 0.5330947428 0.0188151988 23250.2201
69 -193.5263374884 0.367E-03 0.5329133707 0.0188109775 23289.3643
70 -193.5263629199 0.362E-03 0.5331101318 0.0188147456 23488.8385
71 -193.5263368334 0.366E-03 0.5329715183 0.0188106280 23653.7873
72 -193.5263402073 0.360E-03 0.5328735057 0.0188142540 23795.4302
74 -193.5263605181 0.358E-03 0.5331005570 0.0188136853 24131.4836
75 -193.5263415224 0.354E-03 0.5330559550 0.0188082331 24347.2483
76 -193.5263750983 0.351E-03 0.5333018263 0.0188126832 24449.1133
77 -193.5264444392 0.353E-03 0.5336441783 0.0188271609 24602.7132
78 -193.5263927099 0.345E-03 0.5332318309 0.0188228871 24847.1710
79 -193.5263874757 0.340E-03 0.5331566043 0.0188231225 25023.8083
80 -193.5263564127 0.337E-03 0.5329922301 0.0188167028 25179.1015
81 -193.5263924975 0.335E-03 0.5331967908 0.0188233805 25401.3453
82 -193.5263617665 0.332E-03 0.5330570128 0.0188167178 25441.3283
83 -193.5263349950 0.329E-03 0.5329318527 0.0188109875 25582.1833
84 -193.5263772585 0.325E-03 0.5332617827 0.0188143419 25679.5704
85 -193.5263475440 0.322E-03 0.5330304766 0.0188107895 25730.3738
86 -193.5263419772 0.319E-03 0.5330511212 0.0188086932 25996.3023
87 -193.5263765320 0.317E-03 0.5332617929 0.0188145464 26234.9532
88 -193.5263614895 0.314E-03 0.5331622373 0.0188122960 26352.8868
90 -193.5264512258 0.320E-03 0.5337232723 0.0188270306 26530.2295
91 -193.5264056090 0.320E-03 0.5334148540 0.0188206094 26709.1634
92 -193.5264426132 0.318E-03 0.5336092468 0.0188272790 26823.0444
93 -193.5264541844 0.313E-03 0.5336425688 0.0188296759 26973.8873
94 -193.5264240626 0.311E-03 0.5334993353 0.0188233866 27213.9963
95 -193.5263943227 0.310E-03 0.5333395983 0.0188176312 27404.7654
97 -193.5263817156 0.306E-03 0.5333378855 0.0188130931 27548.0996
98 -193.5263524367 0.305E-03 0.5331183164 0.0188092483 27865.9559
101 -193.5264133622 0.297E-03 0.5335417831 0.0188176231 28021.4715
103 -193.5263521829 0.294E-03 0.5331821102 0.0188066542 28072.6502
104 -193.5263036757 0.295E-03 0.5328635861 0.0187992914 28314.3263
105 -193.5263503264 0.296E-03 0.5331698357 0.0188066122 28515.7904
106 -193.5263453463 0.293E-03 0.5332210368 0.0188036223 28623.4184
107 -193.5262976385 0.295E-03 0.5329490265 0.0187956950 28783.7783
110 -193.5262875239 0.286E-03 0.5329685807 0.0187922950 28824.1913
111 -193.5263291837 0.287E-03 0.5332372248 0.0187989699 28965.9684
112 -193.5263197941 0.284E-03 0.5332159501 0.0187963312 29212.1876
113 -193.5263238671 0.282E-03 0.5332099499 0.0187978458 29297.7763
114 -193.5263356702 0.280E-03 0.5332279503 0.0188013211 29446.8206
115 -193.5263814346 0.281E-03 0.5334718269 0.0188100575 29596.2433
116 -193.5263905055 0.279E-03 0.5335550765 0.0188108243 29619.7661
117 -193.5264271484 0.279E-03 0.5337876502 0.0188164496 29747.4962
119 -193.5264115254 0.275E-03 0.5337122238 0.0188130224 29903.4775
120 -193.5263884388 0.273E-03 0.5335627707 0.0188096293 29985.9617
121 -193.5264012952 0.271E-03 0.5336072847 0.0188126949 30233.6023
123 -193.5264130859 0.266E-03 0.5336571669 0.0188166363 30404.9156
124 -193.5264340091 0.265E-03 0.5337808032 0.0188205893 30592.9881
125 -193.5264395078 0.263E-03 0.5338134611 0.0188215953 30780.4154
126 -193.5264282082 0.261E-03 0.5337306764 0.0188204502 30990.3116
127 -193.5264486474 0.260E-03 0.5338369724 0.0188243776 31108.2883
128 -193.5264396826 0.258E-03 0.5337510474 0.0188237626 31209.0985
129 -193.5264050161 0.258E-03 0.5335738132 0.0188167549 31529.7344
132 -193.5263969045 0.249E-03 0.5335687540 0.0188143760 31697.4515
135 -193.5263569566 0.245E-03 0.5333045652 0.0188089872 31769.1943
136 -193.5263031432 0.249E-03 0.5329615306 0.0188004855 31932.4893
137 -193.5263028373 0.248E-03 0.5329600172 0.0188003437 32109.0782
138 -193.5262939563 0.246E-03 0.5329265418 0.0187982066 32276.0302
139 -193.5263019377 0.240E-03 0.5329672698 0.0187992683 32437.0820
140 -193.5263475592 0.243E-03 0.5332755926 0.0188062612 32570.2203
143 -193.5263562294 0.238E-03 0.5332955672 0.0188084341 32633.2777
144 -193.5263657325 0.236E-03 0.5333379831 0.0188106296 32784.1054
146 -193.5264074503 0.235E-03 0.5336019624 0.0188173750 32855.5483
147 -193.5264267520 0.234E-03 0.5336836747 0.0188218128 33011.4813
148 -193.5264339119 0.229E-03 0.5337414441 0.0188223415 33089.9343
149 -193.5264371568 0.227E-03 0.5337728948 0.0188226585 33176.1920
150 -193.5264563387 0.227E-03 0.5338765798 0.0188262814 33200.4745
151 -193.5264485847 0.225E-03 0.5338158631 0.0188253459 33301.3463
152 -193.5264451849 0.224E-03 0.5338675185 0.0188231058 33447.7813
153 -193.5264254318 0.223E-03 0.5337576357 0.0188194134 33571.5543
154 -193.5264126538 0.222E-03 0.5336885377 0.0188173867 33683.0574
155 -193.5263744783 0.219E-03 0.5334514278 0.0188109679 33880.0113
156 -193.5263757538 0.218E-03 0.5334410956 0.0188116270 33977.7073
157 -193.5263559454 0.218E-03 0.5333472007 0.0188073859 34056.3174
158 -193.5263712866 0.217E-03 0.5334931157 0.0188085202 34125.8694
159 -193.5263763066 0.215E-03 0.5334733889 0.0188106554 34235.2155
160 -193.5263778930 0.214E-03 0.5335058132 0.0188100195 34338.9287
161 -193.5264056381 0.214E-03 0.5336771361 0.0188145156 34353.9098
162 -193.5263856699 0.214E-03 0.5335593850 0.0188110626 34473.1503
163 -193.5263879494 0.213E-03 0.5335615619 0.0188117369 34592.5279
165 -193.5264366338 0.213E-03 0.5338439865 0.0188206534 34758.1073
167 -193.5264457003 0.210E-03 0.5338473221 0.0188237812 34793.5262
168 -193.5264444541 0.208E-03 0.5338582986 0.0188233362 34897.4914
169 -193.5264936958 0.213E-03 0.5341483462 0.0188320464 35036.8803
170 -193.5265065423 0.212E-03 0.5341952981 0.0188350612 35175.6244
171 -193.5265054467 0.211E-03 0.5341972650 0.0188346123 35275.8400
172 -193.5265106708 0.210E-03 0.5342017501 0.0188362076 35392.5109
173 -193.5264977932 0.209E-03 0.5341373279 0.0188336824 35424.0514
174 -193.5264910709 0.208E-03 0.5340967158 0.0188328015 35560.5836
175 -193.5264958370 0.207E-03 0.5341499709 0.0188329532 35688.4673
176 -193.5264827863 0.206E-03 0.5340702479 0.0188305755 35768.1972
177 -193.5264695860 0.205E-03 0.5339744626 0.0188287330 35870.5952
179 -193.5264602450 0.203E-03 0.5339533607 0.0188261292 35905.0167
180 -193.5264616870 0.202E-03 0.5339689128 0.0188262663 35987.7137
181 -193.5264446257 0.201E-03 0.5338765436 0.0188229023 36143.5908
182 -193.5264176285 0.198E-03 0.5336891996 0.0188188328 36258.5853
184 -193.5264451634 0.197E-03 0.5338672012 0.0188230551 36262.4273
186 -193.5264364298 0.195E-03 0.5337969405 0.0188219572 36344.2754
187 -193.5264228389 0.194E-03 0.5337624747 0.0188185328 36457.8358
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.099121 GB ] [ VIRT MEM : 35.808483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200676.371758 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41911940
.. >>>>> [ RES MEM : 31.099121 GB ] [ VIRT MEM : 35.808483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200676.463145 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41911940
* 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 0.8658873901060481
Summary at N_det = 41943037
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42855082
# PT2 -0.09787202 0.00019420
# rPT2 -0.09606423 0.00019062
#
# E+PT2 -193.52642284 0.00019420
# E+rPT2 -193.52461505 0.00019062
# ============ =============================
N_det = 41943037
N_states = 1
* State 1
< S^2 > = 1.180893728642071E-002
E = -193.428550823469
Variance = 0.533762474703520
PT norm = 0.137180657647228
PT2 = -9.787201542547216E-002
rPT2 = -9.606422760426996E-002
E+PT2 = -193.526422838895 +/- 1.942046543930616E-004
E+rPT2 = -193.524615051073 +/- 1.906175124760761E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.981782151069
Vee = 219.420171071215
Vecp = 0.000000000000000E+000
T = 193.243044380220
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0986 -193.56526149
-0.1005 -193.55473849
-0.1020 -193.54676297
-0.1030 -193.54621931
-0.1043 -193.54282515
-0.1064 -193.54438230
-0.1115 -193.54526934
=========== ===================
* Number of unique beta determinants 3846295
* Number of unique alpha determinants 3891399
.. >>>>> [ RES MEM : 45.338257 GB ] [ VIRT MEM : 56.260654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234848.880325 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886073
* Number of threads for diagonalization 72
* Memory(Gb) 122.7459119111300
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4285508236 0.011809 0.160E-02
2 -193.4359119716 0.013952 0.186E-03
3 -193.4361094787 0.014004 0.237E-04
4 -193.4361456156 0.013978 0.103E-05
5 -193.4361492958 0.013872 0.344E-06
6 -193.4361500772 0.013792 0.786E-07
7 -193.4361503080 0.013735 0.233E-07
8 -193.4361503607 0.013719 0.449E-08
9 -193.4361503718 0.013713 0.819E-09

22882
cyclopentadiene/cc-pvdz/slurm-486827.out
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File diff suppressed because it is too large Load Diff

554
cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out
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@ -3478,3 +3478,557 @@ Iter Energy S^2 Residual
86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162
91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120
96 -193.6913239526 0.358E-03 0.9409313858 0.0228470834 36737.6863
97 -193.6913507280 0.355E-03 0.9412131130 0.0228500596 39334.3141
113 -193.6912982938 0.328E-03 0.9404918580 0.0228480784 41084.8571
123 -193.6913711675 0.304E-03 0.9408002749 0.0228632947 41449.6133
124 -193.6913602098 0.302E-03 0.9407201917 0.0228621786 41566.0732
125 -193.6913291227 0.301E-03 0.9404831417 0.0228578738 42453.7683
128 -193.6912941711 0.295E-03 0.9399563725 0.0228565588 42606.1433
131 -193.6913177200 0.290E-03 0.9398068491 0.0228652187 43399.3912
134 -193.6913110538 0.284E-03 0.9394946297 0.0228680312 43428.0223
135 -193.6913124496 0.282E-03 0.9394156587 0.0228695681 43689.2578
136 -193.6912955896 0.280E-03 0.9392728409 0.0228673925 44681.3662
138 -193.6913023508 0.276E-03 0.9391943205 0.0228711799 44983.9292
141 -193.6912701258 0.268E-03 0.9393247557 0.0228570285 45372.6210
142 -193.6912890185 0.267E-03 0.9394079302 0.0228621409 46678.3031
143 -193.6912853271 0.265E-03 0.9394682093 0.0228599404 47165.2451
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.876247 GB ] [ VIRT MEM : 28.718983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94947.329946 s ] [ CPU TIME: 6745619.683493 s ] <<<<< ..
* Number of generators 2621434
.. >>>>> [ RES MEM : 24.876247 GB ] [ VIRT MEM : 28.718983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94947.336550 s ] [ CPU TIME: 6745620.152377 s ] <<<<< ..
* Number of selectors 2621434
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8391756467393500
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.55468885
# PT2 -0.13659648 0.00026515
# rPT2 -0.13354368 0.00025923
#
# E+PT2 -193.69128533 0.00026515
# E+rPT2 -193.68823253 0.00025923
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 1.504950573694084E-003
E = -193.554688847587
Variance = 0.939468209296127
PT norm = 0.151195040821503
PT2 = -0.136596479538327
rPT2 = -0.133543678999734
E+PT2 = -193.691285327126 +/- 2.651514271726570E-004
E+rPT2 = -193.688232526587 +/- 2.592255466344675E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.214991624719
Vee = 219.464664225875
Vecp = 0.000000000000000E+000
T = 193.305622675092
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1429 -193.71518674
-0.1692 -193.72098006
-0.2179 -193.70985694
-0.2741 -193.71149067
-0.3356 -193.71277612
-0.3945 -193.71502944
-0.4485 -193.71735872
=========== ===================
* Number of unique beta determinants 646298
* Number of unique alpha determinants 631818
.. >>>>> [ RES MEM : 27.164162 GB ] [ VIRT MEM : 31.685364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97209.399819 s ] [ CPU TIME: 6893205.218567 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.555917780846357
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5546888479 0.001505 0.114E-02
2 -193.5595014260 0.002641 0.287E-03
3 -193.5598061964 0.002922 0.483E-04
4 -193.5599276121 0.003138 0.174E-04
5 -193.5599608024 0.003192 0.124E-05
6 -193.5599647295 0.003168 0.206E-06
7 -193.5599651754 0.003156 0.112E-07
8 -193.5599652027 0.003151 0.994E-09
9 -193.5599652048 0.003149 0.881E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 31.933395 GB ] [ VIRT MEM : 37.624340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117259.189067 s ] [ CPU TIME: 8199907.497379 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.089886 GB ] [ VIRT MEM : 31.606747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117259.729992 s ] [ CPU TIME: 8199913.784743 s ] <<<<< ..
* Energy of state 1 -193.5599652048467
* S^2 of state 1 0.3149127056743814E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.811470 GB ] [ VIRT MEM : 29.824699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117365.519955 s ] [ CPU TIME: 8201432.041001 s ] <<<<< ..
* Number of generators 5242815
.. >>>>> [ RES MEM : 25.811470 GB ] [ VIRT MEM : 29.824699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117365.531712 s ] [ CPU TIME: 8201432.885676 s ] <<<<< ..
* Number of selectors 5242815
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.5599652048467
.. >>>>> [ RES MEM : 27.441170 GB ] [ VIRT MEM : 31.456078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117369.862160 s ] [ CPU TIME: 8201606.891113 s ] <<<<< ..
* Number of generators 5242815
.. >>>>> [ RES MEM : 27.441170 GB ] [ VIRT MEM : 31.456078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117369.873332 s ] [ CPU TIME: 8201606.902200 s ] <<<<< ..
* Number of selectors 5242815
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 9217115
* Number of fragmented tasks 107455
* Number of threads for PT2 72
* Memory (Gb) 102.1437992790714
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6966756012 0.161E-02 0.9655117525 0.0221392020 11378.6595
8 -193.6953974860 0.116E-02 0.9455793743 0.0222639573 12414.3589
9 -193.6940958285 0.169E-02 0.9349923229 0.0220781515 15506.9935
15 -193.6932548558 0.118E-02 0.9235089457 0.0220304006 15535.7957
17 -193.6930500960 0.119E-02 0.9225697865 0.0219793108 15872.5642
18 -193.6926539995 0.119E-02 0.9207311321 0.0218970938 17192.3539
19 -193.6925292302 0.113E-02 0.9201388711 0.0218754243 21084.4346
23 -193.6924144586 0.951E-03 0.9198839455 0.0218648722 22897.3900
29 -193.6925447153 0.858E-03 0.9222880038 0.0218433596 26398.3448
34 -193.6926990464 0.744E-03 0.9233752481 0.0218701450 27267.9162
35 -193.6927917893 0.749E-03 0.9232417122 0.0219001858 27363.3637
36 -193.6929017626 0.736E-03 0.9243264578 0.0219113287 27874.1887
37 -193.6929833572 0.720E-03 0.9249772783 0.0219225792 28164.6188
38 -193.6928887386 0.707E-03 0.9244943746 0.0219052288 28856.3833
39 -193.6928758578 0.689E-03 0.9243377094 0.0219056755 29715.7805
40 -193.6930013383 0.683E-03 0.9252905848 0.0219237513 32109.7516
41 -193.6929619367 0.667E-03 0.9249227821 0.0219163086 32767.6867
44 -193.6931245884 0.640E-03 0.9267327417 0.0219338456 35384.0227
48 -193.6931659319 0.591E-03 0.9272522326 0.0219360552 37100.2716
54 -193.6930541488 0.528E-03 0.9258304769 0.0219385479 37751.2286
55 -193.6929624378 0.527E-03 0.9252920551 0.0219195600 37993.8587
56 -193.6929661802 0.517E-03 0.9253702364 0.0219200810 39600.0225
57 -193.6929396712 0.509E-03 0.9252101436 0.0219167799 39676.6576
60 -193.6930285849 0.491E-03 0.9259865290 0.0219262299 39766.4959
61 -193.6929548919 0.488E-03 0.9256101165 0.0219141778 40219.7883
62 -193.6929728044 0.480E-03 0.9258022180 0.0219191666 41442.5776
63 -193.6930936345 0.488E-03 0.9264797860 0.0219442510 41641.4014
65 -193.6930919157 0.473E-03 0.9265127107 0.0219406546 41919.3670
67 -193.6931102734 0.463E-03 0.9265886280 0.0219471664 42461.6157
68 -193.6931223198 0.457E-03 0.9266408321 0.0219509344 43168.7512
69 -193.6930192078 0.422E-03 0.9255760958 0.0219466462 43532.7359
70 -193.6930735921 0.419E-03 0.9261450159 0.0219520413 43610.3849
71 -193.6930877751 0.413E-03 0.9265181246 0.0219500532 44411.4178
72 -193.6930885184 0.408E-03 0.9263972773 0.0219531513 45112.6244
74 -193.6931109074 0.398E-03 0.9263271211 0.0219629629 48248.4465
76 -193.6931632807 0.390E-03 0.9268519119 0.0219675999 51915.6995
87 -193.6931782594 0.356E-03 0.9268676268 0.0219726286 52138.1837
89 -193.6932181109 0.350E-03 0.9269108157 0.0219831755 52295.3065
90 -193.6932052958 0.347E-03 0.9267283650 0.0219825544 52431.6700
91 -193.6932536468 0.338E-03 0.9274917870 0.0219806939 54483.7960
93 -193.6932763851 0.332E-03 0.9274413446 0.0219906551 55635.7818
97 -193.6932228346 0.322E-03 0.9268743604 0.0219889983 55776.1418
98 -193.6931987769 0.320E-03 0.9267039840 0.0219853394 56236.7845
99 -193.6931994909 0.317E-03 0.9267657953 0.0219846364 56382.2227
100 -193.6932361881 0.316E-03 0.9269878883 0.0219901864 56591.9348
101 -193.6931944812 0.315E-03 0.9268304140 0.0219811469 56787.4197
102 -193.6931655669 0.313E-03 0.9265805660 0.0219754862 57068.9722
103 -193.6932127625 0.314E-03 0.9267048810 0.0219859634 57642.7047
104 -193.6932329045 0.312E-03 0.9270734552 0.0219832297 58425.1678
105 -193.6932348869 0.309E-03 0.9271733885 0.0219816989 58707.2922
107 -193.6932606923 0.303E-03 0.9271401822 0.0219907095 59104.0017
108 -193.6932656696 0.301E-03 0.9270881828 0.0219931465 59296.9510
109 -193.6932728001 0.298E-03 0.9271443125 0.0219926798 60103.0941
110 -193.6932514818 0.294E-03 0.9268376865 0.0219935609 60645.7070
111 -193.6932383813 0.291E-03 0.9266666255 0.0219919041 60867.5198
113 -193.6932327858 0.290E-03 0.9265468446 0.0219933487 61389.4526
114 -193.6932369279 0.288E-03 0.9266759193 0.0219919951 62123.0665
115 -193.6932592677 0.286E-03 0.9268409710 0.0219949670 62737.9658
118 -193.6932097947 0.282E-03 0.9265397211 0.0219878282 62926.8298
119 -193.6932252883 0.280E-03 0.9267757529 0.0219892374 63218.5277
120 -193.6932321285 0.278E-03 0.9266572577 0.0219931798 63960.9717
122 -193.6932335168 0.273E-03 0.9267498581 0.0219917366 64571.4714
123 -193.6932765902 0.274E-03 0.9272213962 0.0219946206 69341.6465
127 -193.6932865563 0.267E-03 0.9271121202 0.0220008388 69872.1164
134 -193.6931134539 0.261E-03 0.9254860078 0.0219824890 70256.0963
135 -193.6930976785 0.260E-03 0.9254280082 0.0219788295 71278.2726
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.539337 GB ] [ VIRT MEM : 32.355606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188678.203827 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242815
.. >>>>> [ RES MEM : 28.539337 GB ] [ VIRT MEM : 32.355606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188678.215857 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242815
* 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 0.8434572963378427
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.55996520
# PT2 -0.13317237 0.00025933
# rPT2 -0.13030774 0.00025376
#
# E+PT2 -193.69313758 0.00025933
# E+rPT2 -193.69027294 0.00025376
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.149127056743814E-003
E = -193.559965204847
Variance = 0.925877842874325
PT norm = 0.148268624890572
PT2 = -0.133172370395541
rPT2 = -0.130307739119899
E+PT2 = -193.693137575242 +/- 2.593344639331821E-004
E+rPT2 = -193.690272943967 +/- 2.537559973636660E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.220013421382
Vee = 219.456013275932
Vecp = 0.000000000000000E+000
T = 193.314019064439
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1335 -193.77243831
-0.1429 -193.72728633
-0.1692 -193.72353892
-0.2179 -193.71219946
-0.2741 -193.71283174
-0.3356 -193.71363595
-0.3945 -193.71546197
=========== ===================
* Number of unique beta determinants 1145771
* Number of unique alpha determinants 1030335
.. >>>>> [ RES MEM : 31.870251 GB ] [ VIRT MEM : 37.677849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194091.795387 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) 18.52043993771076
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5599652061 0.003149 0.941E-03
2 -193.5640702259 0.004147 0.113E-03
3 -193.5641947184 0.004290 0.187E-04
4 -193.5642316337 0.004476 0.491E-05
5 -193.5642434295 0.004594 0.684E-06
6 -193.5642455338 0.004603 0.136E-06
7 -193.5642459234 0.004596 0.134E-07
8 -193.5642459548 0.004592 0.117E-08
9 -193.5642459574 0.004591 0.679E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 42.420959 GB ] [ VIRT MEM : 50.575855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241881.870666 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.733547 GB ] [ VIRT MEM : 38.542637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241882.970569 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.5642459574383
* S^2 of state 1 0.4591337980645282E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.853783 GB ] [ VIRT MEM : 35.334808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242093.446789 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 30.853783 GB ] [ VIRT MEM : 35.334808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242093.470596 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5642459574383
.. >>>>> [ RES MEM : 32.651123 GB ] [ VIRT MEM : 37.132683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242102.725771 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 32.651123 GB ] [ VIRT MEM : 37.132683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242102.748713 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 15243363
* Number of fragmented tasks 110528
* Number of threads for PT2 72
* Memory (Gb) 202.8368210503087
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6950201049 0.418E-02 0.9223598579 0.0212466624 8573.7479
4 -193.6953746089 0.288E-02 0.9284105972 0.0211774024 9940.7580
5 -193.6948419095 0.225E-02 0.9177362346 0.0212479690 11132.8418
6 -193.6945406301 0.184E-02 0.9133742204 0.0212494195 12460.4418
7 -193.6941039083 0.161E-02 0.9079688472 0.0212232209 13781.9979
8 -193.6946077588 0.149E-02 0.9114063730 0.0213149694 15078.6928
9 -193.6948008898 0.133E-02 0.9150200626 0.0213144152 19834.1948
13 -193.6943403852 0.974E-03 0.9140361594 0.0211932862 20258.8398
14 -193.6944775411 0.911E-03 0.9159390631 0.0212081239 21646.3446
15 -193.6944278384 0.848E-03 0.9150909330 0.0212075172 22344.9033
16 -193.6946286837 0.818E-03 0.9165011165 0.0212467415 22490.6749
17 -193.6946770019 0.769E-03 0.9156431422 0.0212948093 23508.8982
18 -193.6947502142 0.728E-03 0.9186609129 0.0212841472 24499.6618
19 -193.6948040666 0.691E-03 0.9175973697 0.0213247663 25892.0980
20 -193.6946257598 0.679E-03 0.9164760596 0.0212902678 26859.7189
21 -193.6945325026 0.665E-03 0.9159714988 0.0212736893 27619.2708
22 -193.6946037660 0.638E-03 0.9169853453 0.0212700737 28401.3695
23 -193.6947123539 0.619E-03 0.9180662626 0.0212798248 32804.4568
28 -193.6949915897 0.531E-03 0.9209715933 0.0212846637 34283.9512
29 -193.6950414700 0.514E-03 0.9213268243 0.0212950638 35041.2959
30 -193.6951177260 0.503E-03 0.9212731414 0.0213185263 37411.2068
32 -193.6949792709 0.491E-03 0.9195841610 0.0213124785 39712.8680
34 -193.6950213419 0.469E-03 0.9200593648 0.0213156220 40460.8447
35 -193.6948866925 0.475E-03 0.9187045517 0.0213025627 40666.7846
36 -193.6948761597 0.462E-03 0.9179811952 0.0213084522 41585.3673
37 -193.6947919200 0.463E-03 0.9174555503 0.0212903217 42201.7883
38 -193.6947996610 0.451E-03 0.9173168691 0.0212919029 42725.5929
39 -193.6947607257 0.441E-03 0.9170348891 0.0212858019 46287.6058
42 -193.6947651417 0.420E-03 0.9173379431 0.0212772000 50073.7472
45 -193.6946763329 0.407E-03 0.9166812549 0.0212631880 52675.0261
50 -193.6945255068 0.414E-03 0.9149781998 0.0212550081 53177.2259
51 -193.6945280443 0.402E-03 0.9146031573 0.0212650351 54025.5869
52 -193.6945085272 0.395E-03 0.9143288842 0.0212675556 54454.9238
53 -193.6945174321 0.388E-03 0.9146248787 0.0212646513 55218.0019
54 -193.6945549626 0.382E-03 0.9148024802 0.0212715661 56047.6130
55 -193.6945819721 0.376E-03 0.9147394216 0.0212782301 56958.4788
56 -193.6945574282 0.370E-03 0.9149675900 0.0212643323 59543.0560
61 -193.6946368922 0.381E-03 0.9155707538 0.0212698459 59854.8177
62 -193.6947202016 0.384E-03 0.9160656526 0.0212858318 63768.3448
63 -193.6948044853 0.388E-03 0.9169751616 0.0212920998 65294.4379
71 -193.6947872312 0.359E-03 0.9166970974 0.0212961801 65943.4639
72 -193.6947006487 0.365E-03 0.9160597283 0.0212825134 66360.8849
73 -193.6947123967 0.360E-03 0.9160377075 0.0212852783 66878.6949
74 -193.6946348394 0.364E-03 0.9155728783 0.0212728995 67732.5748
75 -193.6946531877 0.359E-03 0.9155865218 0.0212785008 68373.9790
76 -193.6946604203 0.354E-03 0.9159857989 0.0212727094 71109.6150
78 -193.6946790006 0.350E-03 0.9161090795 0.0212773184 73955.7264
84 -193.6947072195 0.329E-03 0.9166130761 0.0212717733 76067.5498
86 -193.6947430529 0.324E-03 0.9169551387 0.0212745221 76612.7070
87 -193.6947455080 0.320E-03 0.9169097624 0.0212768420 77321.0709
89 -193.6946982638 0.315E-03 0.9163962932 0.0212709474 78061.6138
90 -193.6946659375 0.313E-03 0.9160981481 0.0212682981 78610.8310
91 -193.6946632901 0.310E-03 0.9160750639 0.0212694100 79276.4774
92 -193.6946790234 0.306E-03 0.9161503915 0.0212753021 79993.1310
93 -193.6946486544 0.305E-03 0.9159482586 0.0212715723 80753.8303
94 -193.6945847193 0.308E-03 0.9153567289 0.0212625716 80923.3119
95 -193.6946518046 0.312E-03 0.9159848924 0.0212709308 82317.5198
97 -193.6946650979 0.306E-03 0.9163468127 0.0212674271 83549.0729
98 -193.6946663050 0.303E-03 0.9165988590 0.0212634749 87365.0308
106 -193.6947164702 0.292E-03 0.9169007521 0.0212737030 87528.4965
107 -193.6946797821 0.292E-03 0.9167419420 0.0212662588 88408.4309
109 -193.6947340770 0.289E-03 0.9171698725 0.0212716850 88959.5850
110 -193.6947673244 0.288E-03 0.9173891929 0.0212785604 89560.3880
111 -193.6947899512 0.287E-03 0.9176463881 0.0212800558 94451.2458
120 -193.6947673507 0.271E-03 0.9170805749 0.0212834906 95049.7571
121 -193.6947897592 0.269E-03 0.9172203321 0.0212865509 95286.3280
122 -193.6947485456 0.270E-03 0.9169982738 0.0212790283 96217.2210
123 -193.6948007351 0.273E-03 0.9174500012 0.0212853410 96983.6789
124 -193.6948129328 0.271E-03 0.9174864022 0.0212871719 97602.6314
125 -193.6947767316 0.271E-03 0.9171550804 0.0212831022 **********
131 -193.6947028430 0.266E-03 0.9166772185 0.0212729617 **********
132 -193.6947245903 0.265E-03 0.9167744493 0.0212770747 **********
133 -193.6947513946 0.264E-03 0.9169524667 0.0212812686 **********
135 -193.6947668480 0.262E-03 0.9170320161 0.0212837044 **********
142 -193.6948824316 0.252E-03 0.9176786081 0.0213034139 **********
143 -193.6948545188 0.252E-03 0.9175466166 0.0212980768 **********
149 -193.6947870851 0.247E-03 0.9171367916 0.0212862240 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.329124 GB ] [ VIRT MEM : 38.487381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355748.535850 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 34.329124 GB ] [ VIRT MEM : 38.487381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355748.559679 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.56424596
# PT2 -0.13053540 0.00024571
# rPT2 -0.12781466 0.00024058
#
# E+PT2 -193.69478135 0.00024571
# E+rPT2 -193.69206062 0.00024058
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.591337980645282E-003
E = -193.564245957438
Variance = 0.917075120331964
PT norm = 0.145899217604953
PT2 = -0.130535397335213
rPT2 = -0.127814660130184
E+PT2 = -193.694781354774 +/- 2.457061936847233E-004
E+rPT2 = -193.692060617568 +/- 2.405849622309471E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.235151060093
Vee = 219.456199142016
Vecp = 0.000000000000000E+000
T = 193.324690084474
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1303 -193.78371070
-0.1335 -193.77718626
-0.1429 -193.73688459
-0.1692 -193.72665299
-0.2179 -193.71446909
-0.2741 -193.71428188
-0.3356 -193.71467909
=========== ===================
Wall time: 98:51:26

406
cyclopentadiene/cc-pvtz/cyclopentadiene.natorb.out Normal file
View File

@ -0,0 +1,406 @@
Date: 31/10/2020 14:06:33
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene
Task server running : tcp://172.28.0.243:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029031 s ] [ CPU TIME: 0.021459 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030835 s ] [ CPU TIME: 0.022082 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048050 s ] [ CPU TIME: 0.022998 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048618 s ] [ CPU TIME: 0.023406 s ] <<<<< ..
* mo_num 234
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116423 s ] [ CPU TIME: 1.467286 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140642 s ] [ CPU TIME: 2.960737 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 4
Read psi_det
* Number of unique beta determinants 1145771
* Number of unique alpha determinants 1030335
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.835121 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.740459 s ] [ CPU TIME: 11795.810909 s ] <<<<< ..
* Number of active MOs 229
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100 101
102 103 104 105 106 107
108 109 110 111 112 113
114 115 116 117 118 119
120 121 122 123 124 125
126 127 128 129 130 131
132 133 134 135 136 137
138 139 140 141 142 143
144 145 146 147 148 149
150 151 152 153 154 155
156 157 158 159 160 161
162 163 164 165 166 167
168 169 170 171 172 173
174 175 176 177 178 179
180 181 182 183 184 185
186 187 188 189 190 191
192 193 194 195 196 197
198 199 200 201 202 203
204 205 206 207 208 209
210 211 212 213 214 215
216 217 218 219 220 221
222 223 224 225 226 227
228 229 230 231 232 233
234
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206 207 208 209 210
211 212 213 214 215 216
217 218 219 220 221 222
223 224 225 226 227 228
229 230 231 232 233 234
.. >>>>> [ RES MEM : 3.835522 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.746357 s ] [ CPU TIME: 11796.232005 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 1.9860811655 11.9860811655
7 1.9833488309 13.9694299964
8 1.9832322671 15.9526622634
9 1.9792266661 17.9318889296
10 1.9787904673 19.9106793968
11 1.9774470997 21.8881264965
12 1.9751599999 23.8632864964
13 1.9740507354 25.8373372318
14 1.9717762724 27.8091135042
15 1.9706615639 29.7797750682
16 1.9697125348 31.7494876030
17 1.9569603051 33.7064479081
18 1.9366820929 35.6431300010
19 0.0504693262 35.6935993272
20 0.0294829838 35.7230823110
21 0.0166759443 35.7397582553
22 0.0157901085 35.7555483638
23 0.0135461739 35.7690945378
24 0.0135172648 35.7826118026
25 0.0124739873 35.7950857899
26 0.0120146143 35.8071004043
27 0.0115189348 35.8186193391
28 0.0109990426 35.8296183817
29 0.0103128037 35.8399311854
30 0.0097690608 35.8497002462
31 0.0093525549 35.8590528011
32 0.0070344642 35.8660872653
33 0.0063989799 35.8724862452
34 0.0062824301 35.8787686753
35 0.0060944558 35.8848631311
36 0.0060108119 35.8908739431
37 0.0058153286 35.8966892716
38 0.0058069579 35.9024962295
39 0.0055789364 35.9080751659
40 0.0055655079 35.9136406738
41 0.0048815526 35.9185222265
42 0.0043992832 35.9229215096
43 0.0036584026 35.9265799123
44 0.0036225057 35.9302024180
45 0.0033950509 35.9335974688
46 0.0029759483 35.9365734171
47 0.0028277666 35.9394011837
48 0.0025841096 35.9419852933
49 0.0025533456 35.9445386389
50 0.0024560677 35.9469947066
51 0.0022252677 35.9492199743
52 0.0021416083 35.9513615826
53 0.0020589615 35.9534205441
54 0.0020291318 35.9554496760
55 0.0019100640 35.9573597399
56 0.0016601472 35.9590198872
57 0.0015950755 35.9606149627
58 0.0013952311 35.9620101939
59 0.0013533604 35.9633635543
60 0.0012839079 35.9646474622
61 0.0011658379 35.9658133001
62 0.0011185780 35.9669318781
63 0.0010885269 35.9680204050
64 0.0010862205 35.9691066255
65 0.0010825192 35.9701891447
66 0.0010784835 35.9712676282
67 0.0010133142 35.9722809424
68 0.0009523339 35.9732332763
69 0.0009431081 35.9741763844
70 0.0009217005 35.9750980848
71 0.0009064308 35.9760045156
72 0.0008661210 35.9768706367
73 0.0008228692 35.9776935059
74 0.0007801968 35.9784737027
75 0.0007700237 35.9792437264
76 0.0006567179 35.9799004442
77 0.0006432413 35.9805436855
78 0.0006008602 35.9811445458
79 0.0005718893 35.9817164350
80 0.0005584797 35.9822749147
81 0.0005321637 35.9828070785
82 0.0005298557 35.9833369341
83 0.0004970404 35.9838339745
84 0.0004877953 35.9843217698
85 0.0004553456 35.9847771153
86 0.0004393618 35.9852164771
87 0.0004292574 35.9856457345
88 0.0004188895 35.9860646239
89 0.0004047612 35.9864693852
90 0.0003592385 35.9868286237
91 0.0003543149 35.9871829386
92 0.0003529644 35.9875359030
93 0.0003518984 35.9878878014
94 0.0003388207 35.9882266222
95 0.0003291208 35.9885557429
96 0.0003223955 35.9888781385
97 0.0003189848 35.9891971233
98 0.0003166606 35.9895137838
99 0.0002856998 35.9897994836
100 0.0002835561 35.9900830397
101 0.0002777061 35.9903607457
102 0.0002743104 35.9906350561
103 0.0002658363 35.9909008924
104 0.0002603446 35.9911612371
105 0.0002565130 35.9914177501
106 0.0002435977 35.9916613478
107 0.0002369578 35.9918983056
108 0.0002327671 35.9921310727
109 0.0002275722 35.9923586449
110 0.0002119491 35.9925705941
111 0.0002021977 35.9927727918
112 0.0001958037 35.9929685954
113 0.0001936225 35.9931622179
114 0.0001907570 35.9933529749
115 0.0001838166 35.9935367915
116 0.0001825269 35.9937193184
117 0.0001816644 35.9939009828
118 0.0001755146 35.9940764974
119 0.0001729356 35.9942494329
120 0.0001573278 35.9944067607
121 0.0001517558 35.9945585165
122 0.0001511183 35.9947096348
123 0.0001466131 35.9948562480
124 0.0001463028 35.9950025508
125 0.0001428549 35.9951454056
126 0.0001401412 35.9952855468
127 0.0001365470 35.9954220938
128 0.0001327947 35.9955548885
129 0.0001312992 35.9956861877
130 0.0001272041 35.9958133917
131 0.0001189948 35.9959323866
132 0.0001163594 35.9960487459
133 0.0001115629 35.9961603089
134 0.0001104287 35.9962707375
135 0.0001045488 35.9963752863
136 0.0001009664 35.9964762528
137 0.0000990990 35.9965753518
138 0.0000985668 35.9966739186
139 0.0000940612 35.9967679798
140 0.0000894393 35.9968574191
141 0.0000873926 35.9969448117
142 0.0000853626 35.9970301744
143 0.0000845175 35.9971146918
144 0.0000832106 35.9971979024
145 0.0000793767 35.9972772791
146 0.0000785675 35.9973558467
147 0.0000784775 35.9974343242
148 0.0000741602 35.9975084844
149 0.0000703815 35.9975788659
150 0.0000687570 35.9976476229
151 0.0000684495 35.9977160724
152 0.0000657364 35.9977818088
153 0.0000639756 35.9978457844
154 0.0000626727 35.9979084571
155 0.0000607085 35.9979691656
156 0.0000577376 35.9980269032
157 0.0000574249 35.9980843281
158 0.0000551063 35.9981394344
159 0.0000529409 35.9981923753
160 0.0000521225 35.9982444978
161 0.0000511523 35.9982956501
162 0.0000502466 35.9983458967
163 0.0000497348 35.9983956316
164 0.0000489338 35.9984445654
165 0.0000483126 35.9984928780
166 0.0000472820 35.9985401600
167 0.0000466033 35.9985867633
168 0.0000424961 35.9986292594
169 0.0000422422 35.9986715016
170 0.0000418516 35.9987133531
171 0.0000405611 35.9987539143
172 0.0000387660 35.9987926802
173 0.0000386248 35.9988313050
174 0.0000383088 35.9988696139
175 0.0000370280 35.9989066419
176 0.0000366595 35.9989433015
177 0.0000353438 35.9989786453
178 0.0000345569 35.9990132021
179 0.0000338761 35.9990470783
180 0.0000337208 35.9990807991
181 0.0000332127 35.9991140117
182 0.0000330501 35.9991470619
183 0.0000325232 35.9991795851
184 0.0000317631 35.9992113482
185 0.0000311539 35.9992425021
186 0.0000303477 35.9992728498
187 0.0000292461 35.9993020960
188 0.0000271107 35.9993292067
189 0.0000264812 35.9993556879
190 0.0000261622 35.9993818501
191 0.0000258914 35.9994077414
192 0.0000248567 35.9994325981
193 0.0000237972 35.9994563953
194 0.0000237863 35.9994801816
195 0.0000235080 35.9995036896
196 0.0000231720 35.9995268616
197 0.0000220149 35.9995488765
198 0.0000215678 35.9995704443
199 0.0000211962 35.9995916405
200 0.0000203303 35.9996119708
201 0.0000199344 35.9996319052
202 0.0000194850 35.9996513902
203 0.0000190686 35.9996704588
204 0.0000189446 35.9996894034
205 0.0000175752 35.9997069786
206 0.0000167378 35.9997237164
207 0.0000164528 35.9997401692
208 0.0000163942 35.9997565634
209 0.0000155889 35.9997721522
210 0.0000149282 35.9997870805
211 0.0000147735 35.9998018540
212 0.0000140660 35.9998159200
213 0.0000136061 35.9998295261
214 0.0000126888 35.9998422150
215 0.0000124721 35.9998546871
216 0.0000123216 35.9998670086
217 0.0000114440 35.9998784526
218 0.0000113677 35.9998898203
219 0.0000112186 35.9999010389
220 0.0000102751 35.9999113140
221 0.0000094900 35.9999208040
222 0.0000094194 35.9999302234
223 0.0000092451 35.9999394686
224 0.0000085130 35.9999479815
225 0.0000079034 35.9999558850
226 0.0000079032 35.9999637881
227 0.0000069283 35.9999707165
228 0.0000066340 35.9999773504
229 0.0000054294 35.9999827798
230 0.0000041810 35.9999869608
231 0.0000037895 35.9999907503
232 0.0000033272 35.9999940775
233 0.0000029867 35.9999970641
234 0.0000029359 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.788967 s ] [ CPU TIME: 11799.249142 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.790020 s ] [ CPU TIME: 11799.323469 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:05:19

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Date: 29/10/2020 03:20:28
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole
Task server running : tcp://172.28.0.238:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027578 s ] [ CPU TIME: 0.021544 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029817 s ] [ CPU TIME: 0.022395 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044630 s ] [ CPU TIME: 0.023441 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045266 s ] [ CPU TIME: 0.023881 s ] <<<<< ..
* mo_num 90
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011032 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101769 s ] [ CPU TIME: 1.359214 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011032 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119288 s ] [ CPU TIME: 2.424758 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 2
Read psi_det
* Number of unique beta determinants 950253
* Number of unique alpha determinants 968758
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.212677 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.547786 s ] [ CPU TIME: 3695.789602 s ] <<<<< ..
* Number of active MOs 85
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
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
Core, Inactive and Active MOs:
1 2 3 4 5 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
.. >>>>> [ RES MEM : 2.212845 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.551779 s ] [ CPU TIME: 3696.074213 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 1.9885799357 11.9885799357
7 1.9860205969 13.9746005326
8 1.9843574478 15.9589579804
9 1.9798705610 17.9388285414
10 1.9795557503 19.9183842917
11 1.9791071183 21.8974914100
12 1.9749448933 23.8724363034
13 1.9741694381 25.8466057414
14 1.9736442220 27.8202499634
15 1.9718914667 29.7921414301
16 1.9711316607 31.7632730907
17 1.9553359976 33.7186090883
18 1.9401612494 35.6587703377
19 0.0508353951 35.7096057328
20 0.0400727162 35.7496784490
21 0.0194433540 35.7691218030
22 0.0172578591 35.7863796621
23 0.0158980485 35.8022777106
24 0.0156305442 35.8179082548
25 0.0133319551 35.8312402099
26 0.0127684787 35.8440086886
27 0.0118427946 35.8558514831
28 0.0108024742 35.8666539573
29 0.0097314824 35.8763854397
30 0.0074810417 35.8838664814
31 0.0072307737 35.8910972551
32 0.0066575415 35.8977547966
33 0.0056958311 35.9034506277
34 0.0056267786 35.9090774063
35 0.0055975350 35.9146749413
36 0.0054559949 35.9201309362
37 0.0051706825 35.9253016186
38 0.0051168771 35.9304184958
39 0.0050441615 35.9354626573
40 0.0048518708 35.9403145281
41 0.0044467106 35.9447612387
42 0.0043895478 35.9491507865
43 0.0040704060 35.9532211925
44 0.0032325404 35.9564537329
45 0.0031425373 35.9595962701
46 0.0029175943 35.9625138644
47 0.0026641351 35.9651779995
48 0.0024173276 35.9675953271
49 0.0022885091 35.9698838361
50 0.0022184877 35.9721023239
51 0.0021060300 35.9742083539
52 0.0020217646 35.9762301185
53 0.0017622695 35.9779923881
54 0.0016013678 35.9795937559
55 0.0015478211 35.9811415770
56 0.0012477552 35.9823893322
57 0.0011294411 35.9835187733
58 0.0011081297 35.9846269030
59 0.0010417993 35.9856687023
60 0.0010232923 35.9866919946
61 0.0009952824 35.9876872770
62 0.0009570383 35.9886443153
63 0.0009405703 35.9895848856
64 0.0009341338 35.9905190194
65 0.0008551737 35.9913741931
66 0.0007492813 35.9921234744
67 0.0007365546 35.9928600290
68 0.0007266091 35.9935866381
69 0.0006349265 35.9942215646
70 0.0005869170 35.9948084816
71 0.0005204093 35.9953288909
72 0.0004878908 35.9958167817
73 0.0004790242 35.9962958059
74 0.0004345460 35.9967303519
75 0.0003987616 35.9971291134
76 0.0003675210 35.9974966344
77 0.0003245943 35.9978212288
78 0.0003087542 35.9981299830
79 0.0002648503 35.9983948333
80 0.0002616593 35.9986564925
81 0.0002262765 35.9988827690
82 0.0001824563 35.9990652253
83 0.0001782590 35.9992434843
84 0.0001494122 35.9993928964
85 0.0001304700 35.9995233664
86 0.0001210330 35.9996443994
87 0.0001129960 35.9997573954
88 0.0000926426 35.9998500380
89 0.0000844096 35.9999344475
90 0.0000655525 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.215916 GB ] [ VIRT MEM : 7.224915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.581871 s ] [ CPU TIME: 3698.204640 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.215916 GB ] [ VIRT MEM : 7.224915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.582872 s ] [ CPU TIME: 3698.275495 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:25

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Date: 02/11/2020 12:59:59
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole
Task server running : tcp://172.28.1.29:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047205 s ] [ CPU TIME: 0.020320 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180566 s ] [ CPU TIME: 0.020864 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221508 s ] [ CPU TIME: 0.021975 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222083 s ] [ CPU TIME: 0.022382 s ] <<<<< ..
* mo_num 206
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.443580 s ] [ CPU TIME: 4.410130 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.479949 s ] [ CPU TIME: 6.820228 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 4
Read psi_det
* Number of unique beta determinants 1099100
* Number of unique alpha determinants 1071064
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.822987 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.319755 s ] [ CPU TIME: 16646.038610 s ] <<<<< ..
* Number of active MOs 201
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100 101
102 103 104 105 106 107
108 109 110 111 112 113
114 115 116 117 118 119
120 121 122 123 124 125
126 127 128 129 130 131
132 133 134 135 136 137
138 139 140 141 142 143
144 145 146 147 148 149
150 151 152 153 154 155
156 157 158 159 160 161
162 163 164 165 166 167
168 169 170 171 172 173
174 175 176 177 178 179
180 181 182 183 184 185
186 187 188 189 190 191
192 193 194 195 196 197
198 199 200 201 202 203
204 205 206
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
115 116 117 118 119 120
121 122 123 124 125 126
127 128 129 130 131 132
133 134 135 136 137 138
139 140 141 142 143 144
145 146 147 148 149 150
151 152 153 154 155 156
157 158 159 160 161 162
163 164 165 166 167 168
169 170 171 172 173 174
175 176 177 178 179 180
181 182 183 184 185 186
187 188 189 190 191 192
193 194 195 196 197 198
199 200 201 202 203 204
205 206
.. >>>>> [ RES MEM : 3.823101 GB ] [ VIRT MEM : 8.758938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.324555 s ] [ CPU TIME: 16646.381211 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
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======== ================ ================
.. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.370967 s ] [ CPU TIME: 16649.665426 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.828239 GB ] [ VIRT MEM : 8.865211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.372007 s ] [ CPU TIME: 16649.738683 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:06:36

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