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Mickaël Véril 2020-10-29 14:57:16 +01:00
parent 365324766f
commit f06a8b89b2
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267
cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out
View File

@ -4275,3 +4275,270 @@ 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

6441
cyclopentadiene/cc-pvdz/slurm-486827.out
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234
cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out
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@ -3478,3 +3478,237 @@ 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

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cyclopentadiene/cc-pvtz/slurm-486865.out
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imidazole/cc-pvdz/imidazole.fci.out
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imidazole/cc-pvdz/imidazole.natorb.out Normal file
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@ -0,0 +1,214 @@
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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imidazole/cc-pvdz/slurm-487471.out
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imidazole/cc-pvtz/imidazole.fci.out
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@ -2720,3 +2720,961 @@ Iter Energy S^2 Residual
========== ================= =========== =============== =============== =================
3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867
4 -225.7705759593 0.316E-02 2.2764679717 0.0677312316 257.0994
5 -225.7711096858 0.246E-02 2.2821355686 0.0677381506 386.5492
8 -225.7716098431 0.164E-02 2.2861294260 0.0677733745 556.6329
13 -225.7727731874 0.134E-02 2.2953606226 0.0678914453 567.0761
15 -225.7725537545 0.117E-02 2.2934917245 0.0678538078 597.5774
16 -225.7728501574 0.114E-02 2.2955545977 0.0679026168 805.9962
20 -225.7728163179 0.102E-02 2.2928651044 0.0679811289 854.7832
27 -225.7729490708 0.915E-03 2.2915994801 0.0680853940 869.2483
28 -225.7728633005 0.877E-03 2.2904690243 0.0680882591 913.9284
29 -225.7730265765 0.862E-03 2.2915683182 0.0681089220 966.7392
31 -225.7731961110 0.814E-03 2.2928883365 0.0681350452 1004.9768
33 -225.7732499200 0.765E-03 2.2933470825 0.0681394543 1037.9842
34 -225.7733390473 0.747E-03 2.2940055735 0.0681561892 1090.7333
37 -225.7733882055 0.705E-03 2.2939593653 0.0681642010 1153.8082
38 -225.7734062160 0.577E-03 2.2936036315 0.0681959866 1155.0032
41 -225.7733775625 0.545E-03 2.2936588688 0.0681827949 1179.2993
43 -225.7733773677 0.523E-03 2.2939683657 0.0681751962 1198.6455
44 -225.7734969574 0.525E-03 2.2947895944 0.0681918732 1213.8493
45 -225.7735417286 0.515E-03 2.2949714405 0.0682022531 1248.3343
46 -225.7736217514 0.510E-03 2.2958537454 0.0682090079 1273.4378
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3158.067088 s ] [ CPU TIME: 222330.629195 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3158.067875 s ] [ CPU TIME: 222330.685200 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6046636515271959
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.41223035
# PT2 -0.36139140 0.00051011
# rPT2 -0.33831525 0.00047754
#
# E+PT2 -225.77362175 0.00051011
# E+rPT2 -225.75054560 0.00047754
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.976017069224303E-002
E = -225.412230350077
Variance = 2.29585374544096
PT norm = 0.261168543044641
PT2 = -0.361391401356343
rPT2 = -0.338315253561571
E+PT2 = -225.773621751433 +/- 5.101112796042552E-004
E+rPT2 = -225.750545603638 +/- 4.775388298012192E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.632416101203
Vee = 238.793228480403
Vecp = 0.000000000000000E+000
T = 224.922607549659
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3991 -225.84043054
-0.4594 -225.83239287
-0.5123 -225.83280055
-0.5583 -225.83312657
-0.5969 -225.83427172
-0.6281 -225.83618876
-0.6528 -225.83860631
=========== ===================
* Number of unique beta determinants 37433
* Number of unique alpha determinants 37435
.. >>>>> [ RES MEM : 11.153477 GB ] [ VIRT MEM : 15.947475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3172.513190 s ] [ CPU TIME: 223366.760477 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5854481607675552
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4122309359 0.029760 0.174E-01
2 -225.4870942026 0.021687 0.906E-03
3 -225.4877319565 0.020952 0.351E-04
4 -225.4877965304 0.020936 0.769E-06
5 -225.4877982145 0.020917 0.316E-07
6 -225.4877982785 0.020911 0.120E-08
7 -225.4877982810 0.020910 0.452E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.337646 GB ] [ VIRT MEM : 16.264851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3270.234801 s ] [ CPU TIME: 230356.021890 s ] <<<<< ..
.. >>>>> [ RES MEM : 11.073990 GB ] [ VIRT MEM : 15.897163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3270.299552 s ] [ CPU TIME: 230360.660258 s ] <<<<< ..
* Energy of state 1 -225.4877982810461
* S^2 of state 1 0.2090978507355641E-01
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3276.517186 s ] [ CPU TIME: 230485.327249 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3276.518350 s ] [ CPU TIME: 230485.408882 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4877982810461
.. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3276.689418 s ] [ CPU TIME: 230497.468375 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3276.690582 s ] [ CPU TIME: 230497.551474 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 690868
* Number of fragmented tasks 70623
* Number of threads for PT2 72
* Memory (Gb) 6.404925888776779
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7802571361 0.167E-02 1.9941428359 0.0506057999 462.1071
4 -225.7788550561 0.190E-02 1.9889022059 0.0502393777 493.7961
5 -225.7804287119 0.221E-02 2.0004715309 0.0504824542 561.5331
6 -225.7794952474 0.211E-02 1.9906789045 0.0504093112 755.2221
9 -225.7773875700 0.183E-02 1.9734682972 0.0501053374 813.9280
12 -225.7781388660 0.156E-02 1.9802506477 0.0502233608 847.5641
13 -225.7779823475 0.146E-02 1.9794173286 0.0501879602 863.2302
14 -225.7774675011 0.145E-02 1.9771963282 0.0500667720 866.0903
15 -225.7773529306 0.135E-02 1.9764870657 0.0500637554 1039.0421
19 -225.7771974536 0.106E-02 1.9755953746 0.0500323036 1347.9262
26 -225.7773767085 0.843E-03 1.9777462888 0.0500524470 1438.3511
28 -225.7776924881 0.827E-03 1.9787485810 0.0501301138 1446.4871
29 -225.7775242483 0.815E-03 1.9775635297 0.0500979570 1489.8251
31 -225.7775872516 0.763E-03 1.9782689974 0.0501042672 1701.4738
34 -225.7777218983 0.704E-03 1.9785598138 0.0501391297 1727.5382
36 -225.7774742487 0.677E-03 1.9774585161 0.0500704712 1773.9845
37 -225.7774613519 0.658E-03 1.9771531912 0.0500719645 1850.3691
38 -225.7773162752 0.657E-03 1.9761982853 0.0500435520 1920.6021
42 -225.7770723306 0.614E-03 1.9753663114 0.0499769821 2066.4982
47 -225.7767773946 0.605E-03 1.9732538282 0.0499346397 2068.9051
48 -225.7769448237 0.609E-03 1.9743986173 0.0499624936 2132.9063
49 -225.7770706711 0.610E-03 1.9751649368 0.0499849590 2176.0429
50 -225.7770480774 0.598E-03 1.9749922786 0.0499794939 2187.4592
51 -225.7770522310 0.586E-03 1.9747346348 0.0499861030 2219.1631
52 -225.7769142944 0.591E-03 1.9736512841 0.0499646551 2264.9332
53 -225.7769431370 0.580E-03 1.9736754125 0.0499762140 2324.0572
55 -225.7770036984 0.562E-03 1.9735548599 0.0499967787 2376.3972
56 -225.7770076096 0.552E-03 1.9732617557 0.0500054449 2379.1381
58 -225.7769800716 0.545E-03 1.9726395320 0.0500099065 2503.2340
61 -225.7771733344 0.573E-03 1.9737994524 0.0500493359 2690.4454
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5969.135160 s ] [ CPU TIME: 423628.782137 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5969.136339 s ] [ CPU TIME: 423628.867229 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6827280370345166
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48779828
# PT2 -0.28937478 0.00054605
# rPT2 -0.27558276 0.00052002
#
# E+PT2 -225.77717306 0.00054605
# E+rPT2 -225.76338104 0.00052002
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.090978507355641E-002
E = -225.487798281046
Variance = 1.97394125114434
PT norm = 0.223711307768696
PT2 = -0.289374782933127
rPT2 = -0.275582761574277
E+PT2 = -225.777173063979 +/- 5.460453827672376E-004
E+rPT2 = -225.763381042620 +/- 5.200200687931195E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.832987262715
Vee = 238.784093008721
Vecp = 0.000000000000000E+000
T = 225.056746251884
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3383 -225.81976691
-0.3991 -225.82862934
-0.4594 -225.82831758
-0.5123 -225.82954954
-0.5583 -225.83036272
-0.5969 -225.83150835
-0.6281 -225.83310538
=========== ===================
* Number of unique beta determinants 74122
* Number of unique alpha determinants 74124
.. >>>>> [ RES MEM : 15.006084 GB ] [ VIRT MEM : 19.081776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6037.678210 s ] [ CPU TIME: 428305.203707 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.167766500264406
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4877996187 0.020910 0.131E-01
2 -225.5550565739 0.012998 0.635E-03
3 -225.5555602481 0.012633 0.286E-04
4 -225.5556165831 0.012622 0.644E-06
5 -225.5556181032 0.012612 0.259E-07
6 -225.5556181613 0.012608 0.102E-08
7 -225.5556181637 0.012608 0.399E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.500477 GB ] [ VIRT MEM : 19.824455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6473.973206 s ] [ CPU TIME: 459044.177685 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.973137 GB ] [ VIRT MEM : 19.090557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6474.039682 s ] [ CPU TIME: 459048.952670 s ] <<<<< ..
* Energy of state 1 -225.5556181637091
* S^2 of state 1 0.1260768926699831E-01
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.298835 s ] [ CPU TIME: 459263.888233 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.300765 s ] [ CPU TIME: 459264.023197 s ] <<<<< ..
* Number of selectors 655358
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.5556181637091
.. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.657181 s ] [ CPU TIME: 459288.910154 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.659065 s ] [ CPU TIME: 459289.042080 s ] <<<<< ..
* Number of selectors 655358
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1593791
* Number of fragmented tasks 103819
* Number of threads for PT2 72
* Memory (Gb) 12.78708426900208
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7778042774 0.418E-02 1.5980678636 0.0359037999 931.8616
5 -225.7807044829 0.287E-02 1.6195614709 0.0364014383 1051.6714
8 -225.7812825200 0.194E-02 1.6325360655 0.0364106956 1697.7625
17 -225.7797602510 0.124E-02 1.6229554877 0.0361579523 1806.2976
19 -225.7800203337 0.117E-02 1.6244675971 0.0362143901 1867.1857
20 -225.7799286776 0.112E-02 1.6237091638 0.0361981698 1879.7146
21 -225.7802730585 0.112E-02 1.6267187878 0.0362447232 2254.4546
24 -225.7798408509 0.108E-02 1.6246278066 0.0361737361 2395.7266
28 -225.7805539497 0.950E-03 1.6296819640 0.0362950071 2504.7597
29 -225.7805261564 0.917E-03 1.6289420835 0.0362953227 2512.6557
30 -225.7807582602 0.916E-03 1.6299820949 0.0363484435 2620.0850
32 -225.7807468253 0.870E-03 1.6298352221 0.0363397187 2645.2957
33 -225.7806838912 0.846E-03 1.6290261655 0.0363348365 2752.6126
35 -225.7806633001 0.812E-03 1.6286523468 0.0363300122 2880.8456
36 -225.7805899666 0.792E-03 1.6285493015 0.0363096493 3013.5094
38 -225.7804466570 0.758E-03 1.6272697796 0.0362911824 3114.5099
40 -225.7804618270 0.732E-03 1.6282610588 0.0362826462 3216.3007
41 -225.7805567596 0.720E-03 1.6290936006 0.0362995291 3282.7632
42 -225.7805193813 0.704E-03 1.6287024832 0.0362946001 3600.6314
43 -225.7804383229 0.692E-03 1.6280727328 0.0362794301 3706.2508
48 -225.7805689670 0.637E-03 1.6291239054 0.0363125340 4199.9676
58 -225.7806879539 0.579E-03 1.6301067396 0.0363236982 4202.0826
59 -225.7807197243 0.570E-03 1.6302803717 0.0363300619 4226.8476
60 -225.7806376123 0.566E-03 1.6293365655 0.0363253613 4266.5016
62 -225.7805569726 0.553E-03 1.6287141248 0.0363136081 4319.6086
63 -225.7805839209 0.519E-03 1.6287914668 0.0363155000 4359.9488
65 -225.7804444898 0.513E-03 1.6277456513 0.0362962387 4363.2997
67 -225.7805512421 0.504E-03 1.6283577843 0.0363164065 4556.6186
68 -225.7806198154 0.501E-03 1.6285888495 0.0363330325 4570.5719
69 -225.7806372182 0.494E-03 1.6289629197 0.0363324704 4655.4766
71 -225.7806598902 0.481E-03 1.6288819040 0.0363416188 4766.9587
73 -225.7805260968 0.480E-03 1.6281983958 0.0363152991 4951.3847
76 -225.7803847258 0.471E-03 1.6266727769 0.0363041203 4964.6056
77 -225.7802839419 0.475E-03 1.6260102861 0.0362858064 5028.2118
78 -225.7803524990 0.474E-03 1.6264604571 0.0362974407 5038.2248
79 -225.7802184581 0.487E-03 1.6251505909 0.0362839525 5083.4356
80 -225.7802030281 0.481E-03 1.6253169334 0.0362747694 5179.1366
81 -225.7801934550 0.475E-03 1.6254494728 0.0362687824 5267.8313
82 -225.7801945567 0.469E-03 1.6256840181 0.0362666432 5424.1806
84 -225.7802049164 0.470E-03 1.6254519962 0.0362762746 5452.5508
85 -225.7802954690 0.473E-03 1.6262666102 0.0362856329 5548.7766
86 -225.7803203325 0.468E-03 1.6264949088 0.0362877489 5847.0894
93 -225.7803439669 0.418E-03 1.6264098173 0.0362946071 5950.1167
94 -225.7804113014 0.419E-03 1.6267791207 0.0363086163 5956.4491
96 -225.7804124394 0.414E-03 1.6266340450 0.0363107377 6040.8046
97 -225.7804300986 0.411E-03 1.6267674266 0.0363133403 6163.0176
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12788.877915 s ] [ CPU TIME: 911336.673492 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12788.879805 s ] [ CPU TIME: 911336.809475 s ] <<<<< ..
* Number of selectors 655358
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7528644752234588
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.55561816
# PT2 -0.22480411 0.00039485
# rPT2 -0.21692694 0.00038102
#
# E+PT2 -225.78042227 0.00039485
# E+rPT2 -225.77254511 0.00038102
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.260768926699831E-002
E = -225.555618163709
Variance = 1.62663383792052
PT norm = 0.190558484981712
PT2 = -0.224804110740941
rPT2 = -0.216926943261328
E+PT2 = -225.780422274450 +/- 3.948536473246849E-004
E+rPT2 = -225.772545106970 +/- 3.810179203014517E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.029327678811
Vee = 238.794544236560
Vecp = 0.000000000000000E+000
T = 225.174815557478
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2756 -225.80643659
-0.3383 -225.81242294
-0.3991 -225.81951256
-0.4594 -225.82165402
-0.5123 -225.82372976
-0.5583 -225.82515444
-0.5969 -225.82656325
=========== ===================
* Number of unique beta determinants 153699
* Number of unique alpha determinants 153714
.. >>>>> [ RES MEM : 12.791058 GB ] [ VIRT MEM : 16.167362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13050.955931 s ] [ CPU TIME: 929451.204857 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.357419144362211
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5556182055 0.012608 0.852E-02
2 -225.6074502765 0.005791 0.357E-03
3 -225.6077759043 0.005660 0.219E-04
4 -225.6078180071 0.005652 0.523E-06
5 -225.6078192715 0.005649 0.209E-07
6 -225.6078193201 0.005648 0.883E-09
7 -225.6078193222 0.005648 0.351E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.996540 GB ] [ VIRT MEM : 17.782135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14844.474398 s ] [ CPU TIME: 1053168.795296 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.942028 GB ] [ VIRT MEM : 16.315815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14844.616134 s ] [ CPU TIME: 1053175.598934 s ] <<<<< ..
* Energy of state 1 -225.6078193221949
* S^2 of state 1 0.5647967247259337E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14869.164098 s ] [ CPU TIME: 1053564.909726 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14869.167362 s ] [ CPU TIME: 1053565.144461 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.6078193221949
.. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14870.022340 s ] [ CPU TIME: 1053616.405918 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14870.025564 s ] [ CPU TIME: 1053616.637821 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 3188239
* Number of fragmented tasks 136339
* Number of threads for PT2 72
* Memory (Gb) 25.55140119194984
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7888862952 0.392E-02 1.3717175722 0.0281189576 1492.8678
4 -225.7867793982 0.350E-02 1.3457798165 0.0279705144 1537.9419
5 -225.7847461048 0.344E-02 1.3316631777 0.0276479706 1723.6259
7 -225.7846868219 0.232E-02 1.3348025712 0.0275447889 1840.6469
8 -225.7840861055 0.209E-02 1.3264306956 0.0274990437 2171.0729
10 -225.7836049517 0.185E-02 1.3254012476 0.0273332500 2514.5730
12 -225.7837760053 0.152E-02 1.3278831416 0.0273272543 2667.4491
14 -225.7835987350 0.130E-02 1.3240444126 0.0273571543 3044.1534
15 -225.7831730443 0.129E-02 1.3218011398 0.0272610128 3101.3859
18 -225.7837195868 0.143E-02 1.3245850546 0.0273500700 3320.3900
19 -225.7834363103 0.139E-02 1.3213973124 0.0273257445 4679.5681
28 -225.7837862617 0.122E-02 1.3198223538 0.0274486797 5231.8689
29 -225.7838846406 0.118E-02 1.3211353789 0.0274534798 5828.0878
30 -225.7840068992 0.115E-02 1.3224043638 0.0274586934 6098.4530
39 -225.7841020925 0.978E-03 1.3201408321 0.0275379115 6396.0710
42 -225.7844383908 0.978E-03 1.3234795411 0.0275742372 7027.9541
48 -225.7840259622 0.885E-03 1.3207910393 0.0274861241 7364.6190
50 -225.7840254765 0.875E-03 1.3208727515 0.0274805557 8377.5580
58 -225.7844783124 0.804E-03 1.3251434555 0.0275374612 9454.1760
63 -225.7843924544 0.756E-03 1.3242787245 0.0275292922 9611.5850
68 -225.7842448798 0.713E-03 1.3236625982 0.0274966769 9713.4109
69 -225.7842626820 0.703E-03 1.3238669611 0.0274996822 10724.0329
78 -225.7847345357 0.607E-03 1.3269576169 0.0275790419 10976.2799
86 -225.7847823230 0.564E-03 1.3272321330 0.0275875733 10981.0971
87 -225.7847544826 0.558E-03 1.3269155152 0.0275858632 11080.2422
89 -225.7846329295 0.554E-03 1.3257383678 0.0275704682 11187.2620
91 -225.7845784862 0.548E-03 1.3249661245 0.0275689661 11380.0790
92 -225.7846626384 0.549E-03 1.3255284780 0.0275823528 11574.0450
93 -225.7847439922 0.549E-03 1.3258452039 0.0275984908 12290.9470
98 -225.7849075337 0.523E-03 1.3275142128 0.0276177549 12789.9348
110 -225.7851140768 0.482E-03 1.3285032680 0.0276597786 13228.9463
113 -225.7851262760 0.470E-03 1.3288793703 0.0276608643 13506.6164
115 -225.7851716954 0.464E-03 1.3288762194 0.0276724049 13549.6451
118 -225.7851524713 0.446E-03 1.3290229098 0.0276638497 13611.2662
120 -225.7851397625 0.439E-03 1.3289624334 0.0276628405 13803.0942
122 -225.7852013340 0.434E-03 1.3289037653 0.0276825579 13927.9440
123 -225.7851813256 0.431E-03 1.3288888754 0.0276770789 14092.5359
124 -225.7851600273 0.428E-03 1.3288119833 0.0276721677 14247.6550
125 -225.7852254231 0.430E-03 1.3295245455 0.0276775561 15009.4497
126 -225.7852076800 0.427E-03 1.3296566148 0.0276693670 15469.9372
137 -225.7853553640 0.415E-03 1.3306738353 0.0276936362 15649.4500
142 -225.7853341679 0.406E-03 1.3305515277 0.0276886399 15882.8289
143 -225.7853379262 0.398E-03 1.3304290454 0.0276921991 15972.3430
145 -225.7852864644 0.397E-03 1.3301727059 0.0276793762 15981.4342
146 -225.7852727074 0.395E-03 1.3300221007 0.0276781855 16090.7762
147 -225.7852877552 0.392E-03 1.3300028349 0.0276821441 16266.5430
148 -225.7853142484 0.390E-03 1.3301786051 0.0276868838 16544.8572
151 -225.7853421445 0.383E-03 1.3305847922 0.0276877992 17189.2801
157 -225.7852865963 0.373E-03 1.3300045341 0.0276799050 17196.4831
158 -225.7852802030 0.371E-03 1.3298928282 0.0276801755 17227.3510
159 -225.7852110541 0.375E-03 1.3294145365 0.0276691232 17462.1632
160 -225.7851890144 0.374E-03 1.3293113941 0.0276656845 17997.4690
165 -225.7850992905 0.369E-03 1.3285492727 0.0276547175 19096.1188
181 -225.7850412901 0.341E-03 1.3275270850 0.0276559137 19146.3202
182 -225.7850870240 0.342E-03 1.3280125528 0.0276602837 19485.5945
186 -225.7850963051 0.339E-03 1.3280788719 0.0276624979 19501.7263
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34381.040771 s ] [ CPU TIME: 2453421.365914 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34381.060651 s ] [ CPU TIME: 2453422.777977 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8051988553701166
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.60781932
# PT2 -0.17727698 0.00033867
# rPT2 -0.17250506 0.00032955
#
# E+PT2 -225.78509631 0.00033867
# E+rPT2 -225.78032438 0.00032955
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.647967247259337E-003
E = -225.607819322195
Variance = 1.32807887186787
PT norm = 0.166320467518718
PT2 = -0.177276982870926
rPT2 = -0.172505061954181
E+PT2 = -225.785096305066 +/- 3.386663172012683E-004
E+rPT2 = -225.780324384149 +/- 3.295501372173917E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.199326557628
Vee = 238.813743326591
Vecp = 0.000000000000000E+000
T = 225.273414187778
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2169 -225.81053393
-0.2756 -225.80842673
-0.3383 -225.81122975
-0.3991 -225.81604166
-0.4594 -225.81819536
-0.5123 -225.82019127
-0.5583 -225.82165525
=========== ===================
* Number of unique beta determinants 347998
* Number of unique alpha determinants 347990
.. >>>>> [ RES MEM : 14.147438 GB ] [ VIRT MEM : 17.475819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35541.501604 s ] [ CPU TIME: 2531512.619706 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.878089603036642
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6078193550 0.005648 0.411E-02
2 -225.6361354773 0.001383 0.102E-03
3 -225.6362665449 0.001352 0.130E-04
4 -225.6362843426 0.001352 0.465E-06
5 -225.6362853629 0.001358 0.240E-07
6 -225.6362854138 0.001358 0.916E-09
7 -225.6362854159 0.001358 0.378E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.934105 GB ] [ VIRT MEM : 21.079411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43693.004335 s ] [ CPU TIME: 3080700.505924 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.824913 GB ] [ VIRT MEM : 18.148247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43693.242677 s ] [ CPU TIME: 3080706.833869 s ] <<<<< ..
* Energy of state 1 -225.6362854158591
* S^2 of state 1 0.1358346564631423E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43742.412885 s ] [ CPU TIME: 3081435.056027 s ] <<<<< ..
* Number of generators 2621435
.. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43742.418981 s ] [ CPU TIME: 3081435.494047 s ] <<<<< ..
* Number of selectors 2621435
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.6362854158591
.. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43744.258376 s ] [ CPU TIME: 3081518.020206 s ] <<<<< ..
* Number of generators 2621435
.. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43744.264124 s ] [ CPU TIME: 3081518.025882 s ] <<<<< ..
* Number of selectors 2621435
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 6104059
* Number of fragmented tasks 156807
* Number of threads for PT2 72
* Memory (Gb) 51.07999801803381
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7829025257 0.310E-02 1.1109880510 0.0227078615 3954.4781
5 -225.7864335349 0.280E-02 1.1413404546 0.0231855840 4927.7458
8 -225.7891904844 0.250E-02 1.1588886710 0.0236600659 5127.5670
10 -225.7883274834 0.201E-02 1.1487479191 0.0235654428 5339.5749
11 -225.7876982637 0.192E-02 1.1411051575 0.0235098510 5456.8767
12 -225.7880580128 0.179E-02 1.1473706443 0.0234954353 6925.5029
16 -225.7879844760 0.152E-02 1.1463417638 0.0234875458 7470.6946
18 -225.7878476651 0.137E-02 1.1457657243 0.0234800793 7492.5269
19 -225.7872598678 0.142E-02 1.1415092786 0.0234008941 7987.8191
20 -225.7872113075 0.135E-02 1.1428731157 0.0233624121 8180.4513
22 -225.7872145856 0.123E-02 1.1423918165 0.0233727863 9453.5469
25 -225.7867889819 0.115E-02 1.1377340271 0.0233343066 9469.8107
26 -225.7867173364 0.110E-02 1.1373309565 0.0233221982 9866.0430
27 -225.7864238276 0.110E-02 1.1343676256 0.0232892528 9883.7019
28 -225.7865624613 0.107E-02 1.1361428188 0.0232992959 10479.1459
29 -225.7863361483 0.106E-02 1.1342995223 0.0232688620 10729.3200
30 -225.7863584420 0.102E-02 1.1344012106 0.0232770026 10869.4380
31 -225.7861047901 0.102E-02 1.1322619657 0.0232437116 11336.9989
32 -225.7861270669 0.989E-03 1.1319696096 0.0232523184 11575.6769
33 -225.7860622808 0.100E-02 1.1306553570 0.0232628782 12535.8286
37 -225.7862331742 0.923E-03 1.1336832096 0.0232607034 12740.5129
38 -225.7862415680 0.898E-03 1.1337996786 0.0232570348 13193.4959
40 -225.7864773026 0.868E-03 1.1356911494 0.0232912170 14067.7918
42 -225.7863952798 0.828E-03 1.1349216385 0.0232794192 14075.8301
43 -225.7864662621 0.812E-03 1.1360233134 0.0232804197 16026.5349
48 -225.7866654564 0.769E-03 1.1367215169 0.0233157852 16068.6998
50 -225.7866939824 0.780E-03 1.1364122922 0.0233373630 16407.9079
51 -225.7867559811 0.767E-03 1.1368055117 0.0233466083 16646.5228
52 -225.7865376592 0.783E-03 1.1347070928 0.0233225450 16756.0919
53 -225.7866331095 0.774E-03 1.1353124561 0.0233404092 17050.0910
54 -225.7865246903 0.768E-03 1.1345266975 0.0233237780 17205.2899
55 -225.7865302651 0.753E-03 1.1348028427 0.0233172362 17575.7530
56 -225.7866626966 0.752E-03 1.1359497434 0.0233362413 17814.1936
58 -225.7866472453 0.742E-03 1.1352614825 0.0233396215 18409.4081
61 -225.7867185640 0.707E-03 1.1356390409 0.0233538457 18685.1036
62 -225.7866639056 0.698E-03 1.1353585143 0.0233445570 19007.8879
63 -225.7866977526 0.688E-03 1.1356171518 0.0233495237 19496.4279
65 -225.7867356972 0.667E-03 1.1361718908 0.0233516432 19996.9595
67 -225.7868809735 0.655E-03 1.1370498990 0.0233787751 21232.9687
73 -225.7870449182 0.621E-03 1.1393708560 0.0233860513 21742.2229
76 -225.7871471066 0.599E-03 1.1401277028 0.0233989150 21744.4801
77 -225.7871666824 0.592E-03 1.1402983135 0.0234009816 22257.0799
78 -225.7871736619 0.584E-03 1.1401466047 0.0234055812 22606.8129
80 -225.7870749946 0.554E-03 1.1396418618 0.0233883906 23000.8541
81 -225.7869861448 0.555E-03 1.1390937973 0.0233703754 24296.7179
85 -225.7870158921 0.530E-03 1.1389201965 0.0233814611 25264.0155
89 -225.7870222627 0.522E-03 1.1389590645 0.0233814684 25546.4579
92 -225.7868899793 0.511E-03 1.1382941696 0.0233554879 25650.6999
95 -225.7869407809 0.498E-03 1.1390590144 0.0233611305 25834.3909
96 -225.7868737950 0.498E-03 1.1382181268 0.0233569287 26514.5679
97 -225.7868497211 0.493E-03 1.1376432444 0.0233582825 26618.7929
98 -225.7868086006 0.490E-03 1.1370785638 0.0233548063 27004.0771
100 -225.7868587154 0.457E-03 1.1380763142 0.0233485969 27162.2029
101 -225.7868817686 0.453E-03 1.1384133915 0.0233498210 29343.5567
109 -225.7869200301 0.425E-03 1.1378530084 0.0233696206 30386.8520
117 -225.7869290930 0.402E-03 1.1379547576 0.0233664435 32481.6058
119 -225.7869468247 0.399E-03 1.1381167859 0.0233675613 32698.9643
125 -225.7870587499 0.388E-03 1.1396975427 0.0233735880 33388.5348
133 -225.7872000037 0.372E-03 1.1402478376 0.0234012120 33742.2099
135 -225.7871868794 0.367E-03 1.1402032705 0.0233979442 33978.5807
136 -225.7872166098 0.365E-03 1.1402574471 0.0234053886 34313.7860
137 -225.7872203138 0.362E-03 1.1404618479 0.0234037598 37317.8140
145 -225.7872419385 0.356E-03 1.1408053823 0.0234036180 37697.2140
149 -225.7872424451 0.348E-03 1.1405545163 0.0234064017 37823.2878
152 -225.7873610196 0.344E-03 1.1412812618 0.0234261734 39401.9352
157 -225.7872860488 0.344E-03 1.1406937717 0.0234138576 40286.5099
159 -225.7871908366 0.346E-03 1.1396084862 0.0234051933 41297.5522
170 -225.7871780927 0.345E-03 1.1395416853 0.0234036883 41587.6510
171 -225.7871680609 0.343E-03 1.1394583802 0.0234027374 42571.7759
174 -225.7871136121 0.338E-03 1.1390114299 0.0233946733 42917.2559
179 -225.7870390874 0.323E-03 1.1385301358 0.0233799763 44658.7266
189 -225.7870775437 0.311E-03 1.1383290075 0.0233917800 44939.3221
190 -225.7870318428 0.312E-03 1.1379375611 0.0233862809 45065.3770
192 -225.7870052695 0.310E-03 1.1377513085 0.0233814225 45076.6759
193 -225.7870302102 0.309E-03 1.1378173116 0.0233869065 45672.3606
194 -225.7869957362 0.310E-03 1.1375816737 0.0233807222 45856.5651
195 -225.7870082208 0.308E-03 1.1376920377 0.0233823707 45912.8489
197 -225.7870080059 0.305E-03 1.1375910559 0.0233840042 47532.8399
205 -225.7870795473 0.291E-03 1.1384112602 0.0233885641 48059.8558
206 -225.7870694549 0.290E-03 1.1383453570 0.0233867252 48080.6350
208 -225.7870531631 0.287E-03 1.1385118685 0.0233803188 48240.4549
213 -225.7870644746 0.281E-03 1.1383358779 0.0233864773 48653.8593
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92416.465204 s ] [ CPU TIME: 6565114.136250 s ] <<<<< ..
* Number of generators 2621435
.. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92416.471397 s ] [ CPU TIME: 6565114.141974 s ] <<<<< ..
* Number of selectors 2621435
* 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 0.8342405441933214
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.63628542
# PT2 -0.15077906 0.00028092
# rPT2 -0.14733345 0.00027450
#
# E+PT2 -225.78706447 0.00028092
# E+rPT2 -225.78361886 0.00027450
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 1.358346564631423E-003
E = -225.636285415859
Variance = 1.13833587793073
PT norm = 0.152926378694488
PT2 = -0.150779058743803
rPT2 = -0.147333448397240
E+PT2 = -225.787064474603 +/- 2.809221382940737E-004
E+rPT2 = -225.783618864256 +/- 2.745024919960472E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.297497898367
Vee = 238.825608110899
Vecp = 0.000000000000000E+000
T = 225.331254650545
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1725 -225.80290198
-0.2169 -225.80762823
-0.2756 -225.80748525
-0.3383 -225.80978977
-0.3991 -225.81366312
-0.4594 -225.81570691
-0.5123 -225.81757574
=========== ===================
* Number of unique beta determinants 708882
* Number of unique alpha determinants 695600
.. >>>>> [ RES MEM : 17.336609 GB ] [ VIRT MEM : 21.054424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96017.605899 s ] [ CPU TIME: 6800923.617658 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) 9.807945977896452
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6362854183 0.001358 0.115E-02

8365
imidazole/cc-pvtz/slurm-487477.out
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