Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
This commit is contained in:
commit
b5d7f9e0db
@ -4275,3 +4275,588 @@ Iter Energy S^2 Residual
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|||||||
5 -193.4249097242 0.010599 0.431E-07
|
5 -193.4249097242 0.010599 0.431E-07
|
||||||
6 -193.4249098274 0.010568 0.124E-07
|
6 -193.4249098274 0.010568 0.124E-07
|
||||||
7 -193.4249098653 0.010547 0.418E-08
|
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 ] <<<<< ..
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|
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|
|
||||||
|
.. >>>>> [ RES MEM : 14.695953 GB ] [ VIRT MEM : 21.697456 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 53918.692584 s ] [ CPU TIME: 3754700.226620 s ] <<<<< ..
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||||||
|
|
||||||
|
* 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 ] <<<<< ..
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||||||
|
|
||||||
|
* Number of generators 20959243
|
||||||
|
|
||||||
|
.. >>>>> [ RES MEM : 14.245102 GB ] [ VIRT MEM : 18.348869 GB ] <<<<< ..
|
||||||
|
.. >>>>> [ WALL TIME: 54192.224567 s ] [ CPU TIME: 3758323.356021 s ] <<<<< ..
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|
||||||
|
* 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 ] <<<<< ..
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||||||
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|
||||||
|
* Number of generators 20959243
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||||||
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|
||||||
|
.. >>>>> [ RES MEM : 17.841476 GB ] [ VIRT MEM : 21.946369 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 54211.265972 s ] [ CPU TIME: 3759227.927623 s ] <<<<< ..
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|
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|
* Number of selectors 20959243
|
||||||
|
* Number of comb teeth 100
|
||||||
|
* pt2_n_tasks_max 638
|
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|
* Number of tasks 21890985
|
||||||
|
* Number of fragmented tasks 19462
|
||||||
|
* Number of threads for PT2 72
|
||||||
|
* Memory (Gb) 25.53255155909806
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|
========== ================= =========== =============== =============== =================
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|
Samples Energy Stat. Err Variance Norm Seconds
|
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|
========== ================= =========== =============== =============== =================
|
||||||
|
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
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -3478,3 +3478,557 @@ Iter Energy S^2 Residual
|
|||||||
86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162
|
86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162
|
||||||
91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120
|
91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120
|
||||||
96 -193.6913239526 0.358E-03 0.9409313858 0.0228470834 36737.6863
|
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
406
cyclopentadiene/cc-pvtz/cyclopentadiene.natorb.out
Normal 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
|
||||||
|
|
||||||
4160
cyclopentadiene/cc-pvtz/cyclopentadiene.nofci.out
Normal file
4160
cyclopentadiene/cc-pvtz/cyclopentadiene.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
214
imidazole/cc-pvdz/imidazole.natorb.out
Normal file
214
imidazole/cc-pvdz/imidazole.natorb.out
Normal file
@ -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
|
||||||
|
|
||||||
4973
imidazole/cc-pvdz/imidazole.nofci.out
Normal file
4973
imidazole/cc-pvdz/imidazole.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
369
imidazole/cc-pvtz/imidazole.natorb.out
Normal file
369
imidazole/cc-pvtz/imidazole.natorb.out
Normal file
@ -0,0 +1,369 @@
|
|||||||
|
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
|
||||||
|
6 1.9873371353 11.9873371353
|
||||||
|
7 1.9849678592 13.9723049944
|
||||||
|
8 1.9838426564 15.9561476508
|
||||||
|
9 1.9799613048 17.9361089556
|
||||||
|
10 1.9795705195 19.9156794752
|
||||||
|
11 1.9784000795 21.8940795547
|
||||||
|
12 1.9746976237 23.8687771783
|
||||||
|
13 1.9736658644 25.8424430427
|
||||||
|
14 1.9731298213 27.8155728640
|
||||||
|
15 1.9717117708 29.7872846349
|
||||||
|
16 1.9709021139 31.7581867487
|
||||||
|
17 1.9604595536 33.7186463023
|
||||||
|
18 1.9530442811 35.6716905835
|
||||||
|
19 0.0373843881 35.7090749716
|
||||||
|
20 0.0307326221 35.7398075936
|
||||||
|
21 0.0180621668 35.7578697605
|
||||||
|
22 0.0160168524 35.7738866129
|
||||||
|
23 0.0147537006 35.7886403135
|
||||||
|
24 0.0143454064 35.8029857199
|
||||||
|
25 0.0123450741 35.8153307940
|
||||||
|
26 0.0118040441 35.8271348381
|
||||||
|
27 0.0108258223 35.8379606604
|
||||||
|
28 0.0098586377 35.8478192981
|
||||||
|
29 0.0089532412 35.8567725394
|
||||||
|
30 0.0072364352 35.8640089746
|
||||||
|
31 0.0069230983 35.8709320729
|
||||||
|
32 0.0067918636 35.8777239364
|
||||||
|
33 0.0061858047 35.8839097411
|
||||||
|
34 0.0057388778 35.8896486189
|
||||||
|
35 0.0057082412 35.8953568600
|
||||||
|
36 0.0054887727 35.9008456327
|
||||||
|
37 0.0054323504 35.9062779831
|
||||||
|
38 0.0052461805 35.9115241636
|
||||||
|
39 0.0052338654 35.9167580290
|
||||||
|
40 0.0050302729 35.9217883019
|
||||||
|
41 0.0047266731 35.9265149750
|
||||||
|
42 0.0044227465 35.9309377215
|
||||||
|
43 0.0041638624 35.9351015838
|
||||||
|
44 0.0034342820 35.9385358658
|
||||||
|
45 0.0030823548 35.9416182206
|
||||||
|
46 0.0030282852 35.9446465058
|
||||||
|
47 0.0025089870 35.9471554929
|
||||||
|
48 0.0023956261 35.9495511190
|
||||||
|
49 0.0023897703 35.9519408893
|
||||||
|
50 0.0023119831 35.9542528723
|
||||||
|
51 0.0021624463 35.9564153187
|
||||||
|
52 0.0021191768 35.9585344954
|
||||||
|
53 0.0018363020 35.9603707974
|
||||||
|
54 0.0017950607 35.9621658582
|
||||||
|
55 0.0017407777 35.9639066359
|
||||||
|
56 0.0013176600 35.9652242959
|
||||||
|
57 0.0012638421 35.9664881380
|
||||||
|
58 0.0012596767 35.9677478147
|
||||||
|
59 0.0011958811 35.9689436958
|
||||||
|
60 0.0010969665 35.9700406623
|
||||||
|
61 0.0010882998 35.9711289621
|
||||||
|
62 0.0010714743 35.9722004364
|
||||||
|
63 0.0010539853 35.9732544217
|
||||||
|
64 0.0009923180 35.9742467397
|
||||||
|
65 0.0009441060 35.9751908458
|
||||||
|
66 0.0009280743 35.9761189200
|
||||||
|
67 0.0008847591 35.9770036791
|
||||||
|
68 0.0008420538 35.9778457329
|
||||||
|
69 0.0007943717 35.9786401045
|
||||||
|
70 0.0007420435 35.9793821480
|
||||||
|
71 0.0007180092 35.9801001572
|
||||||
|
72 0.0006790790 35.9807792362
|
||||||
|
73 0.0006480282 35.9814272644
|
||||||
|
74 0.0006127484 35.9820400128
|
||||||
|
75 0.0005885986 35.9826286114
|
||||||
|
76 0.0005475153 35.9831761267
|
||||||
|
77 0.0005173921 35.9836935188
|
||||||
|
78 0.0005158289 35.9842093477
|
||||||
|
79 0.0004895722 35.9846989199
|
||||||
|
80 0.0004566415 35.9851555614
|
||||||
|
81 0.0004504908 35.9856060522
|
||||||
|
82 0.0004446782 35.9860507304
|
||||||
|
83 0.0004398419 35.9864905723
|
||||||
|
84 0.0004215321 35.9869121043
|
||||||
|
85 0.0004000586 35.9873121630
|
||||||
|
86 0.0003744019 35.9876865649
|
||||||
|
87 0.0003452233 35.9880317882
|
||||||
|
88 0.0003443807 35.9883761689
|
||||||
|
89 0.0003428599 35.9887190288
|
||||||
|
90 0.0003424437 35.9890614725
|
||||||
|
91 0.0003335358 35.9893950083
|
||||||
|
92 0.0003219363 35.9897169447
|
||||||
|
93 0.0003055207 35.9900224654
|
||||||
|
94 0.0003023021 35.9903247675
|
||||||
|
95 0.0002988638 35.9906236313
|
||||||
|
96 0.0002945061 35.9909181374
|
||||||
|
97 0.0002805594 35.9911986968
|
||||||
|
98 0.0002695960 35.9914682927
|
||||||
|
99 0.0002683991 35.9917366919
|
||||||
|
100 0.0002677937 35.9920044856
|
||||||
|
101 0.0002591929 35.9922636785
|
||||||
|
102 0.0002486414 35.9925123199
|
||||||
|
103 0.0002359734 35.9927482933
|
||||||
|
104 0.0002329680 35.9929812614
|
||||||
|
105 0.0002283917 35.9932096531
|
||||||
|
106 0.0002174357 35.9934270888
|
||||||
|
107 0.0002121941 35.9936392829
|
||||||
|
108 0.0002032427 35.9938425256
|
||||||
|
109 0.0001979192 35.9940404448
|
||||||
|
110 0.0001899680 35.9942304128
|
||||||
|
111 0.0001897893 35.9944202021
|
||||||
|
112 0.0001833353 35.9946035374
|
||||||
|
113 0.0001733280 35.9947768654
|
||||||
|
114 0.0001715073 35.9949483727
|
||||||
|
115 0.0001697100 35.9951180827
|
||||||
|
116 0.0001636804 35.9952817631
|
||||||
|
117 0.0001590748 35.9954408379
|
||||||
|
118 0.0001571632 35.9955980011
|
||||||
|
119 0.0001529128 35.9957509139
|
||||||
|
120 0.0001477022 35.9958986161
|
||||||
|
121 0.0001472087 35.9960458248
|
||||||
|
122 0.0001422805 35.9961881053
|
||||||
|
123 0.0001411264 35.9963292318
|
||||||
|
124 0.0001356131 35.9964648449
|
||||||
|
125 0.0001352653 35.9966001102
|
||||||
|
126 0.0001205212 35.9967206314
|
||||||
|
127 0.0001201945 35.9968408259
|
||||||
|
128 0.0001167768 35.9969576027
|
||||||
|
129 0.0001158781 35.9970734808
|
||||||
|
130 0.0001095586 35.9971830394
|
||||||
|
131 0.0001077749 35.9972908142
|
||||||
|
132 0.0000982213 35.9973890356
|
||||||
|
133 0.0000953717 35.9974844073
|
||||||
|
134 0.0000877582 35.9975721655
|
||||||
|
135 0.0000832989 35.9976554644
|
||||||
|
136 0.0000824586 35.9977379230
|
||||||
|
137 0.0000777719 35.9978156949
|
||||||
|
138 0.0000763998 35.9978920947
|
||||||
|
139 0.0000731629 35.9979652576
|
||||||
|
140 0.0000728773 35.9980381349
|
||||||
|
141 0.0000699958 35.9981081307
|
||||||
|
142 0.0000676362 35.9981757669
|
||||||
|
143 0.0000627731 35.9982385400
|
||||||
|
144 0.0000620735 35.9983006135
|
||||||
|
145 0.0000585655 35.9983591790
|
||||||
|
146 0.0000578832 35.9984170622
|
||||||
|
147 0.0000560488 35.9984731110
|
||||||
|
148 0.0000541473 35.9985272583
|
||||||
|
149 0.0000521047 35.9985793629
|
||||||
|
150 0.0000518152 35.9986311781
|
||||||
|
151 0.0000510705 35.9986822486
|
||||||
|
152 0.0000501429 35.9987323916
|
||||||
|
153 0.0000475313 35.9987799228
|
||||||
|
154 0.0000459200 35.9988258428
|
||||||
|
155 0.0000448986 35.9988707414
|
||||||
|
156 0.0000441554 35.9989148968
|
||||||
|
157 0.0000422181 35.9989571149
|
||||||
|
158 0.0000408101 35.9989979250
|
||||||
|
159 0.0000404622 35.9990383871
|
||||||
|
160 0.0000391884 35.9990775756
|
||||||
|
161 0.0000376077 35.9991151833
|
||||||
|
162 0.0000368207 35.9991520040
|
||||||
|
163 0.0000361290 35.9991881330
|
||||||
|
164 0.0000359312 35.9992240642
|
||||||
|
165 0.0000357044 35.9992597686
|
||||||
|
166 0.0000339728 35.9992937414
|
||||||
|
167 0.0000335542 35.9993272956
|
||||||
|
168 0.0000320130 35.9993593086
|
||||||
|
169 0.0000315652 35.9993908739
|
||||||
|
170 0.0000315449 35.9994224188
|
||||||
|
171 0.0000292915 35.9994517103
|
||||||
|
172 0.0000287231 35.9994804334
|
||||||
|
173 0.0000278775 35.9995083109
|
||||||
|
174 0.0000269670 35.9995352779
|
||||||
|
175 0.0000266567 35.9995619346
|
||||||
|
176 0.0000254571 35.9995873917
|
||||||
|
177 0.0000249814 35.9996123730
|
||||||
|
178 0.0000243093 35.9996366824
|
||||||
|
179 0.0000232408 35.9996599231
|
||||||
|
180 0.0000221188 35.9996820419
|
||||||
|
181 0.0000220025 35.9997040444
|
||||||
|
182 0.0000210001 35.9997250445
|
||||||
|
183 0.0000201561 35.9997452006
|
||||||
|
184 0.0000190809 35.9997642815
|
||||||
|
185 0.0000183798 35.9997826613
|
||||||
|
186 0.0000180643 35.9998007256
|
||||||
|
187 0.0000166259 35.9998173515
|
||||||
|
188 0.0000159133 35.9998332648
|
||||||
|
189 0.0000150160 35.9998482808
|
||||||
|
190 0.0000144403 35.9998627211
|
||||||
|
191 0.0000131946 35.9998759157
|
||||||
|
192 0.0000130994 35.9998890151
|
||||||
|
193 0.0000120298 35.9999010449
|
||||||
|
194 0.0000116661 35.9999127110
|
||||||
|
195 0.0000112193 35.9999239304
|
||||||
|
196 0.0000102280 35.9999341584
|
||||||
|
197 0.0000100577 35.9999442161
|
||||||
|
198 0.0000097070 35.9999539230
|
||||||
|
199 0.0000086629 35.9999625859
|
||||||
|
200 0.0000082204 35.9999708063
|
||||||
|
201 0.0000076267 35.9999784330
|
||||||
|
202 0.0000068369 35.9999852699
|
||||||
|
203 0.0000043304 35.9999896003
|
||||||
|
204 0.0000036846 35.9999932849
|
||||||
|
205 0.0000035044 35.9999967892
|
||||||
|
206 0.0000032108 36.0000000000
|
||||||
|
======== ================ ================
|
||||||
|
|
||||||
|
|
||||||
|
.. >>>>> [ 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
|
||||||
|
|
||||||
3750
imidazole/cc-pvtz/imidazole.nofci.out
Normal file
3750
imidazole/cc-pvtz/imidazole.nofci.out
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user