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This commit is contained in:
Mickaël Véril 2020-11-05 11:14:40 +01:00
parent bfbbb68667
commit 4aeba658f6
18 changed files with 39297 additions and 0 deletions
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238
cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out
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@ -4946,3 +4946,241 @@ Iter Energy S^2 Residual
35 -193.5267289111 0.469E-03 0.5005247102 0.0172225165 31957.2753
36 -193.5266906955 0.457E-03 0.5001769589 0.0172195247 32525.9184
37 -193.5266765937 0.445E-03 0.5001005912 0.0172167121 32891.9054
38 -193.5266284444 0.435E-03 0.4997051782 0.0172110779 33119.7703
39 -193.5266447075 0.422E-03 0.4995184226 0.0172244745 33449.6673
40 -193.5266212772 0.412E-03 0.4992131029 0.0172242034 33911.3694
41 -193.5266985961 0.409E-03 0.4996751899 0.0172374689 34808.6094
42 -193.5267466411 0.402E-03 0.4998894459 0.0172475439 35661.9263
43 -193.5268394161 0.403E-03 0.5003303081 0.0172666854 36582.0993
44 -193.5269252036 0.403E-03 0.5007559190 0.0172823841 36751.9233
45 -193.5271226145 0.408E-03 0.5016872431 0.0173240585 37123.2064
46 -193.5271509886 0.400E-03 0.5018631105 0.0173287890 37440.5964
47 -193.5270796825 0.398E-03 0.5015831795 0.0173114911 38100.0823
48 -193.5272860725 0.406E-03 0.5026989787 0.0173499462 38450.7190
49 -193.5272966998 0.398E-03 0.5027116972 0.0173526574 38797.0277
50 -193.5272179386 0.398E-03 0.5021423567 0.0173425578 39333.4144
51 -193.5272292539 0.390E-03 0.5024538295 0.0173360319 39666.6442
52 -193.5273079578 0.390E-03 0.5030226573 0.0173464052 40059.9287
53 -193.5273219055 0.383E-03 0.5030502220 0.0173511249 40241.5467
54 -193.5274635040 0.383E-03 0.5039110678 0.0173756940 40604.1283
55 -193.5274914392 0.377E-03 0.5041615187 0.0173785307 40955.9356
56 -193.5274931672 0.371E-03 0.5043029207 0.0173757875 41345.6803
58 -193.5275288208 0.363E-03 0.5046118843 0.0173799285 41607.7993
59 -193.5275934571 0.363E-03 0.5050150566 0.0173911233 41860.5707
60 -193.5276243986 0.358E-03 0.5051200732 0.0173981757 42093.7211
61 -193.5276094072 0.349E-03 0.5050337585 0.0173950059 42268.1530
62 -193.5276971251 0.354E-03 0.5054664708 0.0174123909 42594.5076
63 -193.5276676665 0.350E-03 0.5052998142 0.0174067905 43112.0526
64 -193.5277752522 0.361E-03 0.5058900692 0.0174265457 43282.0595
65 -193.5277448015 0.357E-03 0.5057803327 0.0174192972 43339.0476
66 -193.5277200784 0.352E-03 0.5054923615 0.0174182994 43393.0042
67 -193.5277019885 0.347E-03 0.5053569676 0.0174156825 43719.9234
68 -193.5276579823 0.345E-03 0.5050342261 0.0174094173 44069.8860
69 -193.5276380717 0.337E-03 0.5048481777 0.0174084025 44406.7373
70 -193.5276830710 0.335E-03 0.5050971441 0.0174165475 44640.6383
71 -193.5275961371 0.342E-03 0.5046167356 0.0174008818 45120.8865
72 -193.5275826502 0.337E-03 0.5046816404 0.0173949051 45372.9363
74 -193.5276291124 0.330E-03 0.5047720380 0.0174087942 46058.5235
75 -193.5276021901 0.327E-03 0.5045358194 0.0174059952 46317.8257
76 -193.5275114494 0.335E-03 0.5039419005 0.0173916344 46435.2422
77 -193.5274976851 0.331E-03 0.5038286444 0.0173900957 46994.8353
78 -193.5274582028 0.324E-03 0.5035209981 0.0173854572 47393.6040
79 -193.5274270215 0.321E-03 0.5033514913 0.0173796374 47802.6788
80 -193.5273960689 0.319E-03 0.5031417840 0.0173759277 48025.2154
81 -193.5274007410 0.315E-03 0.5031352322 0.0173773693 48129.7265
82 -193.5273674426 0.313E-03 0.5029122521 0.0173729712 48502.8622
83 -193.5273779836 0.309E-03 0.5028878961 0.0173776437 48822.7233
84 -193.5274129095 0.307E-03 0.5030705704 0.0173838666 48945.3978
85 -193.5273916125 0.304E-03 0.5029362670 0.0173808619 49126.6919
86 -193.5274227357 0.302E-03 0.5030275344 0.0173890311 49543.2605
87 -193.5274365651 0.299E-03 0.5031139740 0.0173911213 49947.9057
88 -193.5274542690 0.296E-03 0.5032069213 0.0173942393 50188.2936
89 -193.5274695644 0.293E-03 0.5033105085 0.0173968157 50312.7558
90 -193.5274592907 0.290E-03 0.5032381823 0.0173951642 50702.4196
91 -193.5274740714 0.287E-03 0.5033027112 0.0173984449 50939.0696
92 -193.5274436609 0.286E-03 0.5031110984 0.0173934422 51288.7075
93 -193.5274776585 0.283E-03 0.5035146448 0.0173929816 51440.9823
94 -193.5274585844 0.280E-03 0.5034364801 0.0173889607 51687.0793
95 -193.5274551748 0.277E-03 0.5034745347 0.0173867874 51720.2182
96 -193.5274313684 0.276E-03 0.5033310361 0.0173826047 52095.2006
97 -193.5274724519 0.276E-03 0.5035890498 0.0173897665 52409.7970
98 -193.5275166726 0.277E-03 0.5038750365 0.0173962073 52736.9398
100 -193.5274848626 0.272E-03 0.5036027228 0.0173925242 52835.9330
101 -193.5275044191 0.272E-03 0.5038083125 0.0173925642 53073.2526
102 -193.5275050885 0.270E-03 0.5037717912 0.0173939219 53158.3407
103 -193.5275235630 0.268E-03 0.5038782745 0.0173977428 53478.8513
104 -193.5275004369 0.266E-03 0.5037492563 0.0173931807 53914.2317
105 -193.5275107869 0.264E-03 0.5039097390 0.0173920882 54269.4906
106 -193.5275042112 0.261E-03 0.5038365745 0.0173917857 54470.9247
107 -193.5274837868 0.260E-03 0.5036820209 0.0173891833 54542.7204
108 -193.5274852837 0.257E-03 0.5037612052 0.0173877229 54767.9144
110 -193.5274516718 0.255E-03 0.5036271888 0.0173809188 54968.2775
111 -193.5275441612 0.260E-03 0.5040595685 0.0174013539 55285.8085
112 -193.5275760563 0.260E-03 0.5042860085 0.0174056457 55600.3963
113 -193.5275641428 0.258E-03 0.5041864914 0.0174042686 55844.1195
114 -193.5275843457 0.256E-03 0.5042418571 0.0174093574 56203.3585
115 -193.5276091866 0.255E-03 0.5044020122 0.0174134237 56487.3915
116 -193.5275919437 0.254E-03 0.5042927234 0.0174107179 56671.8183
117 -193.5275723324 0.252E-03 0.5042441091 0.0174053186 56962.3685
119 -193.5275550981 0.249E-03 0.5041354475 0.0174024235 57175.1008
120 -193.5275198431 0.250E-03 0.5039524292 0.0173955045 57370.6245
121 -193.5275072188 0.248E-03 0.5038481182 0.0173941245 57623.5002
122 -193.5275223215 0.246E-03 0.5039177791 0.0173969900 57758.8866
123 -193.5274789465 0.243E-03 0.5035162218 0.0173940214 58141.8144
124 -193.5275034230 0.243E-03 0.5036481154 0.0173989465 58552.2245
125 -193.5274913770 0.241E-03 0.5035383594 0.0173976982 58906.8489
126 -193.5274880422 0.239E-03 0.5035435093 0.0173968747 59248.7235
127 -193.5274779556 0.237E-03 0.5034869322 0.0173947936 59628.7614
128 -193.5274993626 0.237E-03 0.5035656454 0.0174001572 59746.9805
129 -193.5275275513 0.236E-03 0.5036913593 0.0174061084 60079.8895
131 -193.5275024077 0.236E-03 0.5035103203 0.0174025296 60228.2720
132 -193.5275532610 0.234E-03 0.5037310729 0.0174137936 60515.6394
133 -193.5275482276 0.232E-03 0.5037015792 0.0174129916 60678.9738
135 -193.5275651243 0.229E-03 0.5038613909 0.0174147332 60892.9355
136 -193.5275830528 0.228E-03 0.5039964168 0.0174167332 61069.1905
137 -193.5275952065 0.227E-03 0.5040619623 0.0174192203 61450.6838
138 -193.5275684841 0.227E-03 0.5038641873 0.0174154881 61685.3178
139 -193.5275618876 0.225E-03 0.5038359937 0.0174138467 61853.7433
140 -193.5276023887 0.227E-03 0.5040657233 0.0174207531 62084.3204
141 -193.5275933119 0.226E-03 0.5040255299 0.0174186442 62226.5564
142 -193.5276360493 0.221E-03 0.5042489399 0.0174268789 62368.3422
143 -193.5276087070 0.221E-03 0.5041167045 0.0174213011 62655.3507
144 -193.5276210891 0.220E-03 0.5041550395 0.0174248718 62817.3998
145 -193.5276456817 0.220E-03 0.5042700724 0.0174302344 62932.2204
146 -193.5276646998 0.219E-03 0.5043988330 0.0174331093 63130.8952
147 -193.5276678601 0.218E-03 0.5044376229 0.0174333511 63332.4262
148 -193.5276669931 0.216E-03 0.5044310290 0.0174331144 63479.0588
149 -193.5276487382 0.215E-03 0.5042929068 0.0174312338 63677.3005
150 -193.5276766132 0.215E-03 0.5044803408 0.0174354618 63774.9911
151 -193.5276842595 0.214E-03 0.5044794656 0.0174385728 63955.8575
152 -193.5276958935 0.213E-03 0.5045335616 0.0174410539 64299.2793
153 -193.5277407926 0.216E-03 0.5047756227 0.0174495115 64503.7845
154 -193.5277224987 0.216E-03 0.5046432078 0.0174470445 64759.0903
155 -193.5277258906 0.214E-03 0.5046977445 0.0174466618 65082.7723
156 -193.5276900361 0.214E-03 0.5044692973 0.0174412803 65226.1524
157 -193.5276917624 0.213E-03 0.5044805193 0.0174417500 65435.3040
158 -193.5276623064 0.214E-03 0.5042613102 0.0174378117 65523.1143
159 -193.5276692926 0.212E-03 0.5043299926 0.0174386504 65737.3833
160 -193.5276702751 0.211E-03 0.5043411266 0.0174385618 65977.1902
161 -193.5276562998 0.210E-03 0.5042621315 0.0174358241 66001.6225
162 -193.5276755556 0.210E-03 0.5043818260 0.0174389444 66105.5605
163 -193.5276938330 0.210E-03 0.5045208840 0.0174408728 66394.5464
165 -193.5276746491 0.208E-03 0.5043676762 0.0174386457 66627.4253
166 -193.5276638111 0.207E-03 0.5043177037 0.0174362129 66644.6544
167 -193.5276500493 0.206E-03 0.5042145056 0.0174343853 66814.5534
168 -193.5276496124 0.205E-03 0.5041970626 0.0174348463 66996.8010
169 -193.5276396787 0.204E-03 0.5041251083 0.0174335167 67366.4704
170 -193.5276437050 0.203E-03 0.5041409034 0.0174343369 67529.9754
171 -193.5276470336 0.202E-03 0.5041729757 0.0174347385 67731.0804
172 -193.5276347413 0.201E-03 0.5040955341 0.0174326339 68007.4771
173 -193.5276568506 0.201E-03 0.5042151393 0.0174368308 68134.0294
174 -193.5276591229 0.200E-03 0.5042032169 0.0174378042 68321.3604
175 -193.5276645072 0.199E-03 0.5041993446 0.0174396081 68588.2782
176 -193.5276409460 0.199E-03 0.5040484104 0.0174359341 68779.1716
177 -193.5276399901 0.198E-03 0.5040316677 0.0174361923 68862.5724
178 -193.5276530910 0.197E-03 0.5041595381 0.0174371035 68894.1634
179 -193.5276585503 0.196E-03 0.5042272200 0.0174371196 68986.3580
180 -193.5276479005 0.195E-03 0.5041727427 0.0174351338 68993.8894
181 -193.5276460316 0.194E-03 0.5041456309 0.0174354164 69282.3402
182 -193.5276507026 0.194E-03 0.5040979944 0.0174379787 69539.3117
184 -193.5276257751 0.192E-03 0.5038856867 0.0174351346 69578.3776
185 -193.5276170916 0.192E-03 0.5038525989 0.0174331323 69709.0950
186 -193.5276172068 0.191E-03 0.5038189576 0.0174339045 69858.2087
187 -193.5276058857 0.190E-03 0.5037625592 0.0174317770 69965.4161
188 -193.5275765776 0.191E-03 0.5035628358 0.0174272829 70109.3226
189 -193.5275906553 0.191E-03 0.5036435286 0.0174298578 70248.8524
190 -193.5275798691 0.190E-03 0.5035868796 0.0174276859 70498.2442
191 -193.5275836023 0.189E-03 0.5036041462 0.0174286149 70718.4684
192 -193.5275915942 0.188E-03 0.5036355865 0.0174303945 70834.9557
193 -193.5275932659 0.187E-03 0.5036580652 0.0174301309 71078.1645
194 -193.5275743888 0.187E-03 0.5035424614 0.0174270293 71284.4996
195 -193.5275877873 0.187E-03 0.5036036029 0.0174297865 71433.3444
196 -193.5275951670 0.186E-03 0.5036064922 0.0174320062 71452.9548
197 -193.5275781221 0.186E-03 0.5035019096 0.0174290938 71613.0320
198 -193.5275756187 0.185E-03 0.5034536285 0.0174296069 71845.1485
199 -193.5275777568 0.184E-03 0.5034557472 0.0174302292 71940.9203
201 -193.5275767674 0.183E-03 0.5034719354 0.0174292944 72057.2899
202 -193.5275907354 0.183E-03 0.5035510731 0.0174318147 72113.5623
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 59.621197 GB ] [ VIRT MEM : 65.613731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 683531.927033 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83838811
.. >>>>> [ RES MEM : 59.621197 GB ] [ VIRT MEM : 65.613731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 683532.102503 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83838811
* 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 0.8747761429484179
Summary at N_det = 83886073
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43615037
# PT2 -0.09144036 0.00018261
# rPT2 -0.08987370 0.00017948
#
# E+PT2 -193.52759074 0.00018261
# E+rPT2 -193.52602407 0.00017948
# ============ =============================
N_det = 83886073
N_states = 1
* State 1
< S^2 > = 1.370858520924407E-002
E = -193.436150374420
Variance = 0.503551073118673
PT norm = 0.132029597988481
PT2 = -9.144036094339228E-002
rPT2 = -8.987369926731657E-002
E+PT2 = -193.527590735364 +/- 1.826065014250920E-004
E+rPT2 = -193.526024073688 +/- 1.794778763340115E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.985031144614
Vee = 219.401951454758
Vecp = 0.000000000000000E+000
T = 193.256913439271
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0961 -193.54648017
-0.0986 -193.55073210
-0.1005 -193.55029364
-0.1020 -193.54815192
-0.1030 -193.54777427
-0.1043 -193.54612757
-0.1064 -193.54635874
=========== ===================
* Number of unique beta determinants 5209315
* Number of unique alpha determinants 5299359

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cyclopentadiene/cc-pvdz/slurm-486827.out
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cyclopentadiene/cc-pvtz/cyclopentadiene.nofci.out
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@ -4335,3 +4335,63 @@ Iter Energy S^2 Residual
1 -193.5892478194 0.010830 0.143E-02
2 -193.5962556367 0.012054 0.150E-03
3 -193.5964499599 0.011971 0.229E-04
4 -193.5964897742 0.011894 0.163E-05
5 -193.5964962678 0.011776 0.556E-06
6 -193.5964977743 0.011628 0.127E-06
7 -193.5964982562 0.011545 0.494E-07
8 -193.5964983714 0.011522 0.106E-07
9 -193.5964984009 0.011518 0.229E-08
10 -193.5964984080 0.011520 0.486E-09
11 -193.5964984096 0.011521 0.813E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 68.692013 GB ] [ VIRT MEM : 78.737160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395969.334253 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 47.285889 GB ] [ VIRT MEM : 54.515949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 395971.548130 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.5964984095856
* S^2 of state 1 0.1152132952926676E-01
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 46.248463 GB ] [ VIRT MEM : 51.589752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396397.941924 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20969147
.. >>>>> [ RES MEM : 46.248463 GB ] [ VIRT MEM : 51.589752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396397.987508 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20969147
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5964984095856
.. >>>>> [ RES MEM : 52.302837 GB ] [ VIRT MEM : 57.644451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396419.956836 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20969147
.. >>>>> [ RES MEM : 52.302837 GB ] [ VIRT MEM : 57.644451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396420.000361 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20969147
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 22234435
* Number of fragmented tasks 31061
* Number of threads for PT2 72
* Memory (Gb) 295.3625042836741
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
Program exited with code 255.
Wall time: 110:08:42

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cyclopentadiene/cc-pvtz/slurm-486865.out
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imidazole/cc-pvdz/imidazole.nofci.out
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@ -4973,3 +4973,5 @@ Iter Energy S^2 Residual
4 -225.4959807234 0.009917 0.134E-05
5 -225.4959851035 0.009935 0.294E-06
6 -225.4959857773 0.009939 0.528E-07
7 -225.4959859280 0.009939 0.901E-08
8 -225.4959859580 0.009939 0.196E-08

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imidazole/cc-pvdz/slurm-487471.out
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imidazole/cc-pvtz/imidazole.nofci.out
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@ -4014,3 +4014,120 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6585981675 0.005084 0.130E-02
2 -225.6650191279 0.006519 0.123E-03
3 -225.6652057589 0.006619 0.193E-04
4 -225.6652410886 0.006709 0.161E-05
5 -225.6652467638 0.006740 0.235E-06
6 -225.6652477212 0.006739 0.459E-07
7 -225.6652479138 0.006740 0.936E-08
8 -225.6652479543 0.006740 0.211E-08
9 -225.6652479636 0.006740 0.462E-09
10 -225.6652479658 0.006740 0.106E-09
11 -225.6652479663 0.006740 0.249E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 36.373505 GB ] [ VIRT MEM : 42.058052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202540.700059 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 25.748589 GB ] [ VIRT MEM : 30.024834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202541.964970 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.6652479662744
* S^2 of state 1 0.6739574335742812E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.316956 GB ] [ VIRT MEM : 26.529854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202743.654926 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484155
.. >>>>> [ RES MEM : 23.316956 GB ] [ VIRT MEM : 26.529854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202743.678625 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484155
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.6652479662744
.. >>>>> [ RES MEM : 26.445381 GB ] [ VIRT MEM : 29.658607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202753.286945 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484155
.. >>>>> [ RES MEM : 26.445381 GB ] [ VIRT MEM : 29.658607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202753.310562 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484155
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 12080086
* Number of fragmented tasks 40981
* Number of threads for PT2 72
* Memory (Gb) 204.2364214913920
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8066939305 0.486E-02 1.0152737828 0.0215815459 6818.0373
4 -225.8033138749 0.464E-02 0.9875293988 0.0211345151 7839.2726
5 -225.8041986386 0.363E-02 0.9960607051 0.0212107123 9067.9982
6 -225.8030784933 0.316E-02 0.9887966022 0.0210458914 10224.8217
7 -225.8030487427 0.264E-02 0.9895731012 0.0210226363 11376.8964
8 -225.8036995033 0.237E-02 0.9947024429 0.0211207955 12717.1644
9 -225.8046362232 0.216E-02 1.0025651693 0.0212423472 13613.0533
10 -225.8048154535 0.194E-02 1.0026132226 0.0212846213 14184.7713
11 -225.8055325626 0.191E-02 1.0095050596 0.0213492658 14788.8375
12 -225.8059729829 0.180E-02 1.0133623575 0.0214003750 15618.9764
13 -225.8059857216 0.165E-02 1.0136628825 0.0214033668 16193.2794
14 -225.8064875438 0.165E-02 1.0173843372 0.0214746454 17497.9425
15 -225.8060811735 0.159E-02 1.0135083360 0.0214249034 18203.4902
16 -225.8060547627 0.149E-02 1.0137116354 0.0214120949 19485.5676
18 -225.8066378561 0.139E-02 1.0190782613 0.0214819028 19817.6705
19 -225.8067971694 0.133E-02 1.0195642963 0.0215179788 20819.9044
20 -225.8067235749 0.126E-02 1.0180341760 0.0215236745 21807.1625
21 -225.8068834483 0.121E-02 1.0193875468 0.0215487138 22072.2275
22 -225.8069743176 0.117E-02 1.0196986521 0.0215645479 23081.0344
23 -225.8074452000 0.122E-02 1.0229333171 0.0216335492 23556.0414
24 -225.8075259093 0.117E-02 1.0234462182 0.0216476989 24089.0274
25 -225.8077085868 0.113E-02 1.0243105787 0.0216807319 24496.7264
26 -225.8078870724 0.110E-02 1.0252531197 0.0217158029 25507.2166
27 -225.8079628411 0.106E-02 1.0255981209 0.0217301830 26040.7021
28 -225.8079751905 0.102E-02 1.0256981060 0.0217314673 27303.4103
29 -225.8076916524 0.958E-03 1.0235883379 0.0216899977 28390.0713
30 -225.8075742462 0.933E-03 1.0229523039 0.0216694207 28656.7155
31 -225.8076847327 0.909E-03 1.0236164204 0.0216894016 29253.0137
32 -225.8076557507 0.880E-03 1.0233923820 0.0216859509 30045.7513
33 -225.8076562888 0.853E-03 1.0233531144 0.0216858621 30479.9534
34 -225.8077133595 0.824E-03 1.0242239551 0.0216852858 31544.9139
35 -225.8076111710 0.807E-03 1.0234069662 0.0216719907 32472.5024
36 -225.8075524729 0.786E-03 1.0225377381 0.0216723691 32976.6031
38 -225.8071933038 0.782E-03 1.0191622089 0.0216295976 33408.6953
39 -225.8071632837 0.762E-03 1.0185664250 0.0216315821 33783.4844
40 -225.8070249126 0.755E-03 1.0174333352 0.0216121798 34384.1669
41 -225.8072067440 0.759E-03 1.0185987936 0.0216424289 35205.6814
42 -225.8072729915 0.743E-03 1.0193021556 0.0216464286 36427.4093
43 -225.8070599194 0.757E-03 1.0176414084 0.0216174542 36942.4134
44 -225.8070846596 0.747E-03 1.0177677137 0.0216203019 37228.2654
45 -225.8071246967 0.731E-03 1.0178399753 0.0216298670 37917.2984
46 -225.8071690731 0.716E-03 1.0180705407 0.0216385966 37977.9476
47 -225.8075037802 0.778E-03 1.0204213549 0.0216905385 38848.6014
48 -225.8075281672 0.742E-03 1.0205016846 0.0216969704 39277.9424
49 -225.8074912755 0.728E-03 1.0200708609 0.0216947094 39803.1846
50 -225.8076223597 0.725E-03 1.0210318316 0.0217135941 40184.1289
51 -225.8074937533 0.722E-03 1.0203391437 0.0216902013 40843.8423
52 -225.8074969000 0.708E-03 1.0203804915 0.0216901808 41132.4084
53 -225.8073863924 0.704E-03 1.0194284090 0.0216773519 41518.6984
54 -225.8073161357 0.694E-03 1.0189703495 0.0216638210 42040.4534
55 -225.8072926992 0.680E-03 1.0188089402 0.0216599108 42775.8004
56 -225.8072661567 0.669E-03 1.0187162711 0.0216555559 43121.8874
57 -225.8072017208 0.660E-03 1.0182398071 0.0216466460 43837.8286
59 -225.8073051740 0.641E-03 1.0193869401 0.0216582166 44911.8984
63 -225.8074330427 0.606E-03 1.0205289586 0.0216693705 45791.5772
64 -225.8073980383 0.597E-03 1.0203623660 0.0216640316 46199.7207
67 -225.8073315750 0.588E-03 1.0199391001 0.0216521564 46445.5184
68 -225.8073940905 0.583E-03 1.0204088638 0.0216611966 46801.3045

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Core : (1, 2, 3, 4, 5, 6)
Inactive
Active : (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)
Virtual
Deleted

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Date: 04/11/2020 20:50:18
===============
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 : pyrazine
Task server running : tcp://172.28.0.244:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025111 s ] [ CPU TIME: 0.020353 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026951 s ] [ CPU TIME: 0.021009 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038669 s ] [ CPU TIME: 0.021859 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039242 s ] [ CPU TIME: 0.022278 s ] <<<<< ..
* mo_num 104
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.129366 s ] [ CPU TIME: 1.948952 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159497 s ] [ CPU TIME: 3.687865 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 1331726
* Number of unique alpha determinants 1377498
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.219898 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.078717 s ] [ CPU TIME: 2734.716055 s ] <<<<< ..
* Number of active MOs 98
* Number of core MOs 6
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5 6
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
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
.. >>>>> [ RES MEM : 2.220047 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.088719 s ] [ CPU TIME: 2735.426238 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 2.0000000000 12.0000000000
7 1.9887156479 13.9887156479
8 1.9864678643 15.9751835122
9 1.9856908472 17.9608743594
10 1.9817380537 19.9426124130
11 1.9812993324 21.9239117455
12 1.9788966964 23.9028084419
13 1.9781921279 25.8810005698
14 1.9765226182 27.8575231879
15 1.9764054259 29.8339286138
16 1.9756344512 31.8095630651
17 1.9741413726 33.7837044376
18 1.9720391378 35.7557435754
19 1.9512241328 37.7069677082
20 1.9468070559 39.6537747641
21 1.5430257806 41.1968005447
22 0.4554502769 41.6522508216
23 0.0470929549 41.6993437765
24 0.0427469953 41.7420907718
25 0.0160923220 41.7581830938
26 0.0150110672 41.7731941610
27 0.0149932936 41.7881874546
28 0.0132726465 41.8014601011
29 0.0126530614 41.8141131625
30 0.0110211308 41.8251342932
31 0.0102816970 41.8354159902
32 0.0096512773 41.8450672675
33 0.0095395080 41.8546067755
34 0.0088959821 41.8635027576
35 0.0081478702 41.8716506278
36 0.0061708043 41.8778214321
37 0.0060305800 41.8838520121
38 0.0059415994 41.8897936115
39 0.0055680196 41.8953616311
40 0.0051079765 41.9004696076
41 0.0050556947 41.9055253022
42 0.0050155271 41.9105408294
43 0.0049094384 41.9154502678
44 0.0045629770 41.9200132448
45 0.0044438822 41.9244571270
46 0.0042554812 41.9287126081
47 0.0041753031 41.9328879112
48 0.0041012993 41.9369892106
49 0.0038139567 41.9408031673
50 0.0037804860 41.9445836533
51 0.0036287492 41.9482124025
52 0.0034155870 41.9516279895
53 0.0031004318 41.9547284213
54 0.0029609224 41.9576893437
55 0.0027925383 41.9604818821
56 0.0025648495 41.9630467316
57 0.0025550155 41.9656017470
58 0.0023637259 41.9679654729
59 0.0019892430 41.9699547159
60 0.0017778988 41.9717326147
61 0.0017150155 41.9734476302
62 0.0015826935 41.9750303237
63 0.0015819182 41.9766122419
64 0.0014801419 41.9780923838
65 0.0013985895 41.9794909733
66 0.0013936659 41.9808846392
67 0.0013579134 41.9822425526
68 0.0011210606 41.9833636131
69 0.0010441863 41.9844077994
70 0.0010320498 41.9854398492
71 0.0009630285 41.9864028778
72 0.0009380647 41.9873409425
73 0.0008945491 41.9882354916
74 0.0008938470 41.9891293385
75 0.0007958210 41.9899251596
76 0.0007682729 41.9906934324
77 0.0007663383 41.9914597708
78 0.0007108232 41.9921705940
79 0.0006718457 41.9928424397
80 0.0006352571 41.9934776968
81 0.0006211097 41.9940988064
82 0.0005603226 41.9946591290
83 0.0005499591 41.9952090881
84 0.0004442316 41.9956533197
85 0.0004395825 41.9960929021
86 0.0004181150 41.9965110171
87 0.0003823158 41.9968933329
88 0.0003815046 41.9972748375
89 0.0002969206 41.9975717581
90 0.0002961996 41.9978679578
91 0.0002880491 41.9981560069
92 0.0002841923 41.9984401992
93 0.0002208860 41.9986610852
94 0.0001971720 41.9988582572
95 0.0001879733 41.9990462305
96 0.0001462264 41.9991924569
97 0.0001408935 41.9993333503
98 0.0001201392 41.9994534896
99 0.0001092761 41.9995627656
100 0.0001071526 41.9996699182
101 0.0000997879 41.9997697061
102 0.0000865582 41.9998562642
103 0.0000778718 41.9999341360
104 0.0000658640 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.113189 s ] [ CPU TIME: 2737.157922 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.114213 s ] [ CPU TIME: 2737.230536 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:09

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Date: 04/11/2020 09:56:52
===============
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 : pyrazine
Task server running : tcp://172.28.0.244:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022448 s ] [ CPU TIME: 0.038786 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046358 s ] [ CPU TIME: 0.039857 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061847 s ] [ CPU TIME: 0.040605 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076682 s ] [ CPU TIME: 0.041585 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077285 s ] [ CPU TIME: 0.042014 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010803 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124714 s ] [ CPU TIME: 0.967554 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134908 s ] [ CPU TIME: 1.457230 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139078 s ] [ CPU TIME: 1.676696 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142512 s ] [ CPU TIME: 1.882248 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147237 s ] [ CPU TIME: 2.177041 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157884 s ] [ CPU TIME: 2.868113 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161619 s ] [ CPU TIME: 3.109828 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164619 s ] [ CPU TIME: 3.308278 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167301 s ] [ CPU TIME: 3.484929 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171737 s ] [ CPU TIME: 3.781076 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179480 s ] [ CPU TIME: 4.285595 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181018 s ] [ CPU TIME: 4.388289 s ] <<<<< ..
* mo_num 104
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.294504 s ] [ CPU TIME: 11.984709 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295234 s ] [ CPU TIME: 12.034059 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295949 s ] [ CPU TIME: 12.082436 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317603 s ] [ CPU TIME: 13.530348 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.376687 s ] [ CPU TIME: 17.481683 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.377656 s ] [ CPU TIME: 17.547505 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 366.595469000000 s
wall time : 5.86772394180298 s ( x 62.4766046657873 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.164585 GB ] [ VIRT MEM : 5.303703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.314765 s ] [ CPU TIME: 388.951007 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.321476 s ] [ CPU TIME: 389.412543 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.321993 s ] [ CPU TIME: 389.449371 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.451817 s ] [ CPU TIME: 398.072389 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.452172 s ] [ CPU TIME: 398.098392 s ] <<<<< ..
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.174938 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.515651 s ] [ CPU TIME: 402.591996 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.174950 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.519518 s ] [ CPU TIME: 402.865863 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.520968 s ] [ CPU TIME: 402.968349 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.521733 s ] [ CPU TIME: 403.022402 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.522495 s ] [ CPU TIME: 403.075846 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.522949 s ] [ CPU TIME: 403.107969 s ] <<<<< ..
Energy of the guess = -248.550726625465
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -261.4818703793 -12.9311437538 0.4647151577 0.0000000000 1
2 -262.0831609273 -0.6012905480 0.2634112865 0.0000000000 2
3 -262.2817044719 -0.1985435447 0.0432183583 0.0000000000 3
4 -262.2879916725 -0.0062872006 0.0210754643 0.0000000000 4
5 -262.2892736833 -0.0012820108 0.0079854167 0.0000000000 5
6 -262.2894442956 -0.0001706123 0.0016211584 0.0000000000 6
7 -262.2894536655 -0.0000093699 0.0005059583 0.0000000000 7
8 -262.2894537719 -0.0000001064 0.0010474641 0.5000000000 0
9 -262.2894542362 -0.0000004643 0.0005541421 0.2500000000 1
10 -262.2894546020 -0.0000003658 0.0003893982 0.1250000000 0
11 -262.2894548148 -0.0000002128 0.0002402589 0.0625000000 1
12 -262.2894549059 -0.0000000910 0.0001335684 0.0312500000 0
13 -262.2894549365 -0.0000000306 0.0000695011 0.0156250000 1
14 -262.2894549452 -0.0000000088 0.0000348956 0.0078125000 0
15 -262.2894549476 -0.0000000023 0.0000172419 0.0039062500 1
16 -262.2894549467 0.0000000009 0.0000250295 0.0078125000 0
17 -262.2894549479 -0.0000000012 0.0000125477 0.0039062500 1
18 -262.2894549482 -0.0000000003 0.0000060943 0.0019531250 0
19 -262.2894549483 -0.0000000001 0.0000030383 0.0009765625 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.176819 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.420848 s ] [ CPU TIME: 667.241039 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5839338268
2 -15.5838961264
3 -11.2990674030
4 -11.2990356893
5 -11.2979591258
6 -11.2979413954
7 -1.2974224930
8 -1.2109402633
9 -1.0502264350
10 -0.8914334708
11 -0.8846041680
12 -0.7144936226
13 -0.6844620017
14 -0.6754779105
15 -0.5956611336
16 -0.5943930705
17 -0.5496233782
18 -0.4928875046
19 -0.3904608107
20 -0.3830066256
21 -0.2024664294
22 -0.1142887204
23 0.1349214532
24 0.1955695368
25 0.2072336048
26 0.2391254276
27 0.2422025625
28 0.2815923933
29 0.3367374803
30 0.4382242800
31 0.4527527002
32 0.4612689470
33 0.5934123178
34 0.6111912106
35 0.6374930718
36 0.6461386523
37 0.6634870244
38 0.7108777587
39 0.7119107615
40 0.7245369893
41 0.7569387053
42 0.7777872887
43 0.7879285806
44 0.8067195863
45 0.8500189883
46 0.9114619036
47 0.9417895543
48 0.9572494918
49 0.9807467654
50 1.0691423789
51 1.0691887430
52 1.0709752578
53 1.0927007274
54 1.1123548789
55 1.1425148277
56 1.1505558465
57 1.1889315797
58 1.1993346093
59 1.2615389002
60 1.2850286926
61 1.3126522687
62 1.3797131576
63 1.4001639317
64 1.4162896972
65 1.4329053314
66 1.5225063316
67 1.5884973356
68 1.6359438899
69 1.7402299671
70 1.8050097748
71 1.8164693439
72 1.8268774029
73 1.8358956546
74 1.8889284596
75 1.9045871683
76 1.9185272349
77 1.9197972170
78 1.9615351397
79 1.9718502546
80 2.0327040148
81 2.1164933909
82 2.1317849849
83 2.2083023567
84 2.2353697324
85 2.2598267749
86 2.2835113584
87 2.3437881816
88 2.4465467698
89 2.4656796513
90 2.5203163039
91 2.5303936594
92 2.5517586420
93 2.7024983895
94 2.8092215821
95 2.8496133869
96 2.8619390325
97 2.8783293400
98 2.8944516606
99 3.1137507990
100 3.1656339826
101 3.2037684621
102 3.2184141037
103 3.3211628587
104 3.7580709015
======== ================
.. >>>>> [ RES MEM : 0.177052 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.427656 s ] [ CPU TIME: 667.722789 s ] <<<<< ..
* SCF energy -262.2894549483031
.. >>>>> [ RES MEM : 0.177113 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.539869 s ] [ CPU TIME: 674.986200 s ] <<<<< ..
Wall time: 0:00:14

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Core : (1, 2, 3, 4, 5, 6)
Inactive
Active : (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)
Virtual
Deleted

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Date: 05/11/2020 08:41:04
===============
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 : pyridazine
Task server running : tcp://172.28.1.76:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054941 s ] [ CPU TIME: 0.039662 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102661 s ] [ CPU TIME: 0.041065 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110446 s ] [ CPU TIME: 0.041919 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118099 s ] [ CPU TIME: 0.042894 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118684 s ] [ CPU TIME: 0.043316 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178319 s ] [ CPU TIME: 0.898682 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183843 s ] [ CPU TIME: 1.186213 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.187742 s ] [ CPU TIME: 1.416263 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011116 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191084 s ] [ CPU TIME: 1.627915 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.195604 s ] [ CPU TIME: 1.925340 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203084 s ] [ CPU TIME: 2.433713 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011299 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206074 s ] [ CPU TIME: 2.636867 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208716 s ] [ CPU TIME: 2.819822 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211155 s ] [ CPU TIME: 2.988050 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215593 s ] [ CPU TIME: 3.296475 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225812 s ] [ CPU TIME: 4.001907 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011761 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.227316 s ] [ CPU TIME: 4.107876 s ] <<<<< ..
* mo_num 104
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016098 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.314870 s ] [ CPU TIME: 10.201382 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.315582 s ] [ CPU TIME: 10.251801 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.316348 s ] [ CPU TIME: 10.305439 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.350838 s ] [ CPU TIME: 12.713818 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016796 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.366924 s ] [ CPU TIME: 13.836951 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017036 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.368278 s ] [ CPU TIME: 13.931428 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 113.518476486206 MB
Number of AO integrals : 9772013
cpu time : 345.018941000000 s
wall time : 5.55936384201050 s ( x 62.0608671792251 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.164474 GB ] [ VIRT MEM : 5.304680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.997616 s ] [ CPU TIME: 363.864939 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 5.439178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.004669 s ] [ CPU TIME: 364.352244 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 5.439178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.005141 s ] [ CPU TIME: 364.385933 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.171047 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.233697 s ] [ CPU TIME: 379.842012 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.171047 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.234043 s ] [ CPU TIME: 379.866933 s ] <<<<< ..
* Nuclear repulsion energy 208.2702930850542
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.175102 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.297933 s ] [ CPU TIME: 384.390909 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.175117 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.301768 s ] [ CPU TIME: 384.662645 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.303300 s ] [ CPU TIME: 384.770982 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.304029 s ] [ CPU TIME: 384.822438 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.304764 s ] [ CPU TIME: 384.874218 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.442085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.305206 s ] [ CPU TIME: 384.905688 s ] <<<<< ..
Energy of the guess = -247.774217997021
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -261.5214979449 -13.7472799479 0.3122529526 0.0000000000 1
2 -262.0663547206 -0.5448567757 0.4562238676 0.0000000000 2
3 -262.6287079226 -0.5623532021 0.0658598263 0.0000000000 3
4 -262.6587924216 -0.0300844989 0.0666448496 0.0000000000 4
5 -262.6687935815 -0.0100011600 0.0148998829 0.0000000000 5
6 -262.6696862261 -0.0008926446 0.0041016628 0.0000000000 6
7 -262.6698233014 -0.0001370753 0.0021508661 0.0000000000 7
8 -262.6698638932 -0.0000405919 0.0016963381 0.0000000000 8
9 -262.6698708727 -0.0000069794 0.0009753089 0.0000000000 9
10 -262.6698710505 -0.0000001778 0.0010236629 0.0000000000 10
11 -262.6698710613 -0.0000000108 0.0010773454 0.0000000000 11
12 -262.6698712763 -0.0000002149 0.0009230982 0.0000000000 12
13 -262.6698728466 -0.0000015703 0.0009175183 0.5000000000 0
14 -262.6698731083 -0.0000002617 0.0002684518 0.2500000000 1
15 -262.6698732861 -0.0000001779 0.0001739564 0.1250000000 0
16 -262.6698733818 -0.0000000956 0.0001081329 0.0625000000 1
17 -262.6698734395 -0.0000000577 0.0000568714 0.0312500000 2
18 -262.6698734446 -0.0000000051 0.0000156026 0.0156250000 3
19 -262.6698734459 -0.0000000013 0.0000081889 0.0078125000 4
20 -262.6698734462 -0.0000000003 0.0000029644 0.0039062500 5
21 -262.6698734462 -0.0000000000 0.0000008506 0.0019531250 6
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.177990 GB ] [ VIRT MEM : 5.442085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.898777 s ] [ CPU TIME: 624.115248 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.6110134543
2 -15.6102201369
3 -11.2869420532
4 -11.2869168597
5 -11.2750635223
6 -11.2737713568
7 -1.3448932160
8 -1.1161952118
9 -1.1139908253
10 -0.9015292641
11 -0.8864630658
12 -0.7298064504
13 -0.6968474825
14 -0.6660338845
15 -0.6002276386
16 -0.5873658514
17 -0.5743639246
18 -0.4763651394
19 -0.4027578577
20 -0.4024084517
21 -0.3824362440
22 0.0908187576
23 0.1172206902
24 0.1750536479
25 0.2081456089
26 0.2340031753
27 0.2456082162
28 0.3268044593
29 0.3740798483
30 0.3969899566
31 0.4422809411
32 0.4695853054
33 0.5920028405
34 0.6083700003
35 0.6321183818
36 0.6554429617
37 0.6766996643
38 0.7074215761
39 0.7155888558
40 0.7156631667
41 0.7476658666
42 0.7587878851
43 0.8103481791
44 0.8266338970
45 0.8477390800
46 0.9163858649
47 0.9292433248
48 0.9551185985
49 0.9646047872
50 1.0273218150
51 1.0357961232
52 1.0783147596
53 1.0874287830
54 1.1110477646
55 1.1737927015
56 1.1768980172
57 1.2056965545
58 1.2128048698
59 1.2457375805
60 1.2779171691
61 1.2846710075
62 1.3471457129
63 1.4078847707
64 1.4247100401
65 1.4922334135
66 1.5549725306
67 1.6504999341
68 1.7001801367
69 1.7316475273
70 1.7356846912
71 1.8224742880
72 1.8382618239
73 1.8532319135
74 1.8782913789
75 1.9119935933
76 1.9179230867
77 1.9402142000
78 1.9782863883
79 1.9783048971
80 2.0382287672
81 2.1227022549
82 2.1668997432
83 2.1745061193
84 2.1866647428
85 2.2031335387
86 2.2626442164
87 2.3173360428
88 2.3597133465
89 2.3864992601
90 2.4470882829
91 2.6569818067
92 2.6959386576
93 2.7010328718
94 2.7082410987
95 2.7794805005
96 2.7945946515
97 2.9455347670
98 3.0032028269
99 3.0083827691
100 3.0305933188
101 3.2051188937
102 3.3110016686
103 3.4593234912
104 3.9122970241
======== ================
.. >>>>> [ RES MEM : 0.178143 GB ] [ VIRT MEM : 5.580807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.905594 s ] [ CPU TIME: 624.599749 s ] <<<<< ..
* SCF energy -262.6698734462187
.. >>>>> [ RES MEM : 0.178249 GB ] [ VIRT MEM : 5.580807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.149170 s ] [ CPU TIME: 640.493889 s ] <<<<< ..
Wall time: 0:00:15

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