loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

update output and new calculation pyridine and pyrimidine

Browse Source
This commit is contained in:
Mickaël Véril 2020-11-08 12:08:44 +01:00
parent 85563ad874
commit 4a439546c5
24 changed files with 100456 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out
View File

@ -5184,3 +5184,23 @@ Extrapolated energies
* Number of unique beta determinants 5209315
* Number of unique alpha determinants 5299359
.. >>>>> [ RES MEM : 85.739723 GB ] [ VIRT MEM : 98.708359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 853130.100503 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772146
* Number of threads for diagonalization 72
* Memory(Gb) 238.1552349925041
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Program exited with code 255.
Wall time: 237:00:09

2737
cyclopentadiene/cc-pvdz/slurm-486827.out
View File

File diff suppressed because it is too large Load Diff

365
imidazole/cc-pvdz/imidazole.nofci.out
View File

@ -4975,3 +4975,368 @@ Iter Energy S^2 Residual
6 -225.4959857773 0.009939 0.528E-07
7 -225.4959859280 0.009939 0.901E-08
8 -225.4959859580 0.009939 0.196E-08
9 -225.4959859638 0.009939 0.425E-09
10 -225.4959859651 0.009939 0.807E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 126.194523 GB ] [ VIRT MEM : 151.038361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 673668.829063 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 44.319744 GB ] [ VIRT MEM : 54.160900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 673676.674892 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.4959859651402
* S^2 of state 1 0.9938719652867157E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.106415 GB ] [ VIRT MEM : 47.577614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 674674.497024 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845222
.. >>>>> [ RES MEM : 42.106415 GB ] [ VIRT MEM : 47.577614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 674674.681918 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845222
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.4959859651402
.. >>>>> [ RES MEM : 56.481632 GB ] [ VIRT MEM : 61.955868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 674750.963243 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845222
.. >>>>> [ RES MEM : 56.481632 GB ] [ VIRT MEM : 61.955868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 674751.144210 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845222
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 85036342
* Number of fragmented tasks 27562
* Number of threads for PT2 72
* Memory (Gb) 26.56890447415412
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5933342647 0.231E-02 0.5722736205 0.0174301516 6586.1975
4 -225.5927725146 0.167E-02 0.5698657773 0.0172974849 8239.6084
5 -225.5938779632 0.173E-02 0.5789893886 0.0174342898 9757.1534
6 -225.5937855220 0.136E-02 0.5790236375 0.0174020817 11396.5856
7 -225.5941468140 0.120E-02 0.5806672290 0.0174746011 12804.6130
8 -225.5941947961 0.106E-02 0.5808980429 0.0174919382 14362.5955
9 -225.5950363644 0.128E-02 0.5852345144 0.0176574365 15915.2379
10 -225.5952303296 0.115E-02 0.5858094382 0.0177061291 16524.8957
11 -225.5955182530 0.108E-02 0.5880230406 0.0177436061 17164.3077
12 -225.5957948615 0.102E-02 0.5882984015 0.0178343003 18313.2106
13 -225.5957617625 0.935E-03 0.5889814938 0.0178058205 19192.0605
14 -225.5959885816 0.895E-03 0.5897109471 0.0178647609 20544.6656
15 -225.5952486434 0.108E-02 0.5849884438 0.0177425149 21703.0034
16 -225.5954119531 0.102E-02 0.5857948253 0.0177788555 22014.5936
17 -225.5951656929 0.990E-03 0.5844446924 0.0177347191 22475.3154
18 -225.5954959170 0.991E-03 0.5873502258 0.0177682931 23466.0641
19 -225.5956360216 0.956E-03 0.5889406007 0.0177662254 24783.1165
20 -225.5954934042 0.918E-03 0.5882249319 0.0177372969 26142.7594
21 -225.5956148126 0.881E-03 0.5891536487 0.0177531668 26463.2850
22 -225.5956578143 0.841E-03 0.5894286889 0.0177628942 27446.3388
23 -225.5955853897 0.807E-03 0.5894160312 0.0177392274 27948.2167
24 -225.5954808229 0.779E-03 0.5887886517 0.0177194560 28837.7085
25 -225.5955601984 0.751E-03 0.5892439318 0.0177332535 29308.4895
26 -225.5955393283 0.722E-03 0.5894774144 0.0177190708 29684.5307
27 -225.5956610072 0.712E-03 0.5898992674 0.0177482944 31021.4168
28 -225.5956221763 0.687E-03 0.5895354239 0.0177464086 32155.7295
29 -225.5954390714 0.688E-03 0.5883868076 0.0177156248 33294.9767
30 -225.5954338713 0.665E-03 0.5885708127 0.0177081207 34467.6935
31 -225.5954001208 0.644E-03 0.5887405601 0.0176915607 34861.4416
32 -225.5952638874 0.638E-03 0.5878978120 0.0176696842 36047.7536
33 -225.5951831797 0.630E-03 0.5870433705 0.0176655152 36549.3885
34 -225.5952437286 0.614E-03 0.5876184907 0.0176689604 37710.9594
35 -225.5952763637 0.591E-03 0.5874819737 0.0176833496 38246.2815
36 -225.5952921885 0.574E-03 0.5873611466 0.0176917204 38962.7025
37 -225.5951885831 0.568E-03 0.5866211299 0.0176767760 39456.7467
38 -225.5949848403 0.590E-03 0.5854217565 0.0176417815 39777.7725
39 -225.5949955253 0.574E-03 0.5856773671 0.0176378576 40330.0284
40 -225.5949782761 0.555E-03 0.5852357191 0.0176434238 40846.9526
41 -225.5948864618 0.549E-03 0.5848044503 0.0176243826 41855.8365
42 -225.5948463816 0.537E-03 0.5846149108 0.0176150329 42808.1605
43 -225.5948956143 0.527E-03 0.5852097445 0.0176149056 43855.7986
44 -225.5948809282 0.515E-03 0.5849717089 0.0176161877 44115.4377
45 -225.5949119525 0.504E-03 0.5853965069 0.0176154352 44684.5816
46 -225.5949709709 0.486E-03 0.5860447179 0.0176174401 44866.9008
47 -225.5949131736 0.479E-03 0.5857463960 0.0176062495 45930.8446
48 -225.5947961060 0.483E-03 0.5848835630 0.0175897366 46382.0685
49 -225.5949283474 0.491E-03 0.5859532828 0.0176058578 46854.8445
50 -225.5948748463 0.477E-03 0.5853840983 0.0176045074 47648.7065
51 -225.5947803589 0.477E-03 0.5848642990 0.0175878700 48033.5070
52 -225.5946128797 0.497E-03 0.5839849002 0.0175566740 48624.1034
53 -225.5945605904 0.490E-03 0.5836878386 0.0175471896 48884.0030
54 -225.5944847532 0.486E-03 0.5832867619 0.0175324370 49538.9665
55 -225.5944900078 0.477E-03 0.5832446057 0.0175353919 49982.9779
56 -225.5944233630 0.473E-03 0.5827931601 0.0175255818 50216.0167
57 -225.5944002979 0.465E-03 0.5826230369 0.0175222906 50372.9445
58 -225.5944054206 0.457E-03 0.5826065117 0.0175251539 50921.5917
59 -225.5944086166 0.449E-03 0.5826583883 0.0175250809 51264.1994
60 -225.5943844535 0.442E-03 0.5824450082 0.0175227300 51321.8929
61 -225.5943218668 0.435E-03 0.5818079591 0.0175201409 51724.8615
62 -225.5943308413 0.428E-03 0.5818327468 0.0175230086 52192.7867
63 -225.5943583021 0.422E-03 0.5819811587 0.0175281269 52908.9083
64 -225.5943313421 0.416E-03 0.5818841701 0.0175212741 53279.4584
65 -225.5943410426 0.409E-03 0.5820881799 0.0175184200 53302.1521
66 -225.5943273916 0.403E-03 0.5818172153 0.0175209402 53397.2264
67 -225.5942897341 0.399E-03 0.5815554524 0.0175154249 53766.9058
68 -225.5942737055 0.393E-03 0.5815042788 0.0175111625 54129.3945
69 -225.5941934840 0.384E-03 0.5808761452 0.0175015068 54573.2455
70 -225.5942063048 0.379E-03 0.5808697404 0.0175060396 54693.5872
71 -225.5941822976 0.374E-03 0.5808177841 0.0174994006 55449.1135
72 -225.5941723617 0.369E-03 0.5807609910 0.0174977942 55845.0436
74 -225.5941627748 0.367E-03 0.5806764505 0.0174962059 56610.1211
75 -225.5942313743 0.368E-03 0.5809605615 0.0175117986 56915.0611
76 -225.5941898373 0.366E-03 0.5806918774 0.0175053244 57135.5646
77 -225.5942075307 0.353E-03 0.5806761118 0.0175114384 57823.5174
78 -225.5942317820 0.349E-03 0.5808962280 0.0175135347 58333.7668
79 -225.5943096060 0.353E-03 0.5813626694 0.0175265640 58440.2975
80 -225.5943418186 0.351E-03 0.5816535612 0.0175303588 59210.0024
81 -225.5942744184 0.353E-03 0.5811917875 0.0175200572 59457.8020
82 -225.5942666725 0.348E-03 0.5811556762 0.0175184414 59905.3485
83 -225.5942351883 0.346E-03 0.5809244942 0.0175140155 60181.5555
84 -225.5942338103 0.342E-03 0.5808052010 0.0175161369 60566.9745
85 -225.5942033236 0.339E-03 0.5806396297 0.0175110212 60889.3974
86 -225.5941940327 0.335E-03 0.5805922532 0.0175088363 61492.8888
87 -225.5941954396 0.322E-03 0.5807533897 0.0175049027 62010.1645
88 -225.5941806577 0.319E-03 0.5806477427 0.0175029830 62292.7836
89 -225.5941957235 0.315E-03 0.5808189311 0.0175030662 62445.7827
90 -225.5942143388 0.312E-03 0.5809527067 0.0175057233 62570.9797
91 -225.5942207763 0.309E-03 0.5810092925 0.0175069290 63357.5945
92 -225.5942172922 0.312E-03 0.5808467323 0.0175100660 63647.7944
93 -225.5942042217 0.308E-03 0.5807258788 0.0175085784 64034.7605
94 -225.5942205395 0.306E-03 0.5808228787 0.0175114578 64201.0247
95 -225.5942608201 0.305E-03 0.5811077588 0.0175172571 64379.8428
96 -225.5942540202 0.302E-03 0.5810183112 0.0175168952 64940.1702
97 -225.5942428236 0.299E-03 0.5810324286 0.0175136088 65494.3594
98 -225.5942101384 0.298E-03 0.5808283810 0.0175083433 65701.2003
99 -225.5942373323 0.296E-03 0.5808856970 0.0175163652 65862.0042
100 -225.5942833159 0.297E-03 0.5812255413 0.0175224997 66020.4974
101 -225.5942462940 0.296E-03 0.5810483698 0.0175151896 66435.6725
102 -225.5942486200 0.293E-03 0.5810797697 0.0175152392 66519.6586
103 -225.5942307564 0.291E-03 0.5809705133 0.0175128058 66939.7082
104 -225.5942063958 0.278E-03 0.5808677752 0.0175073460 67521.6175
105 -225.5941661018 0.279E-03 0.5806008095 0.0175007162 68009.5588
106 -225.5941488274 0.277E-03 0.5804497655 0.0174989706 68285.1140
107 -225.5942202397 0.283E-03 0.5809230440 0.0175100032 68310.6297
108 -225.5942309364 0.281E-03 0.5809801033 0.0175115021 68641.8565
109 -225.5942319679 0.278E-03 0.5808997620 0.0175141110 68692.4517
110 -225.5942427252 0.276E-03 0.5809952008 0.0175156741 68995.1384
111 -225.5942649012 0.274E-03 0.5811261719 0.0175194638 69373.6597
112 -225.5942654064 0.272E-03 0.5810991793 0.0175206024 69582.0795
113 -225.5942576507 0.269E-03 0.5810171808 0.0175202141 70065.1820
114 -225.5942623058 0.267E-03 0.5810434161 0.0175207164 70503.3505
115 -225.5942554617 0.265E-03 0.5809701096 0.0175204009 70759.9925
116 -225.5942730260 0.263E-03 0.5810184892 0.0175246976 70956.9425
117 -225.5942969857 0.262E-03 0.5811840080 0.0175283761 70977.4437
118 -225.5943246999 0.257E-03 0.5810889935 0.0175403328 71269.9705
119 -225.5942957630 0.257E-03 0.5809337240 0.0175348221 71696.9015
120 -225.5943311337 0.257E-03 0.5811000770 0.0175420452 71960.1227
121 -225.5943563594 0.256E-03 0.5812170098 0.0175473028 72209.6684
122 -225.5943806540 0.255E-03 0.5814249965 0.0175499509 72443.2805
123 -225.5944072621 0.254E-03 0.5815516466 0.0175557111 72994.3697
124 -225.5944223995 0.253E-03 0.5817012486 0.0175570723 73590.4192
125 -225.5944217324 0.251E-03 0.5817225074 0.0175563734 74038.2666
126 -225.5944130523 0.249E-03 0.5816985058 0.0175539773 74428.9995
127 -225.5943910101 0.248E-03 0.5815161488 0.0175512497 74635.2815
128 -225.5944145282 0.247E-03 0.5816128490 0.0175564438 75136.9739
129 -225.5944789892 0.254E-03 0.5820335571 0.0175669917 75295.6689
130 -225.5943897390 0.250E-03 0.5814727451 0.0175528085 75421.9746
131 -225.5943612342 0.250E-03 0.5813045471 0.0175478804 75767.2426
132 -225.5943868536 0.249E-03 0.5815038216 0.0175512934 76094.1876
133 -225.5944176030 0.249E-03 0.5817244197 0.0175553795 76196.7898
134 -225.5943874509 0.249E-03 0.5815730460 0.0175498115 76343.1336
135 -225.5943951083 0.248E-03 0.5816422963 0.0175504479 76504.4506
136 -225.5943800572 0.246E-03 0.5815927937 0.0175466866 76827.7535
137 -225.5943933792 0.245E-03 0.5816829498 0.0175489604 77328.0760
138 -225.5943721068 0.244E-03 0.5815552707 0.0175453938 77672.4347
139 -225.5943948234 0.243E-03 0.5817314215 0.0175483245 77839.3785
140 -225.5943860531 0.242E-03 0.5816556301 0.0175470229 78087.1765
141 -225.5944813905 0.238E-03 0.5822879944 0.0175611068 78203.2112
142 -225.5945255482 0.240E-03 0.5825700853 0.0175683115 78570.3447
143 -225.5945302225 0.239E-03 0.5826554348 0.0175680885 78992.3405
144 -225.5945093085 0.238E-03 0.5825212399 0.0175650795 79272.3897
145 -225.5945016399 0.236E-03 0.5824840813 0.0175632855 79448.1541
146 -225.5944850326 0.235E-03 0.5823839983 0.0175605179 79732.0105
147 -225.5944644507 0.235E-03 0.5822630413 0.0175570760 80148.7357
148 -225.5944545872 0.233E-03 0.5821509772 0.0175566017 80423.4084
149 -225.5944479206 0.232E-03 0.5821133486 0.0175551121 80777.5480
150 -225.5944015290 0.235E-03 0.5818066169 0.0175477310 81029.4748
151 -225.5943966507 0.233E-03 0.5818075609 0.0175465248 81265.5094
152 -225.5943984664 0.232E-03 0.5818398376 0.0175461654 81671.4215
153 -225.5944097692 0.230E-03 0.5818673110 0.0175487155 81996.4139
154 -225.5945035311 0.229E-03 0.5825677814 0.0175610291 82421.0414
155 -225.5945243616 0.229E-03 0.5827009606 0.0175647888 82762.5366
156 -225.5945388530 0.228E-03 0.5828077938 0.0175669151 83037.8655
157 -225.5945280035 0.226E-03 0.5827475005 0.0175649098 83366.4295
158 -225.5945427306 0.225E-03 0.5828432305 0.0175670297 83593.5005
159 -225.5945094210 0.226E-03 0.5826136445 0.0175620672 83964.8385
160 -225.5945571022 0.230E-03 0.5829192801 0.0175698390 84256.6615
161 -225.5945603923 0.229E-03 0.5828930209 0.0175712742 84421.6349
162 -225.5945620514 0.227E-03 0.5829028350 0.0175716114 84656.3274
163 -225.5946135643 0.232E-03 0.5831665595 0.0175813359 85154.2306
164 -225.5946065160 0.230E-03 0.5831331354 0.0175797486 85277.8174
165 -225.5946522434 0.233E-03 0.5833798077 0.0175884010 85563.1655
166 -225.5946411384 0.232E-03 0.5833168372 0.0175862173 85736.7628
167 -225.5946644871 0.232E-03 0.5834904206 0.0175894956 85904.1054
168 -225.5946372369 0.231E-03 0.5833817430 0.0175826374 86143.2338
169 -225.5946145979 0.231E-03 0.5831876532 0.0175801610 86502.9382
170 -225.5946124615 0.230E-03 0.5831811239 0.0175795288 86849.7025
171 -225.5946079301 0.228E-03 0.5831673442 0.0175783842 87051.6486
172 -225.5946278303 0.228E-03 0.5833238622 0.0175809290 87370.4975
173 -225.5946246981 0.227E-03 0.5832796005 0.0175808976 87491.7975
174 -225.5946385403 0.226E-03 0.5833671939 0.0175829459 87779.4398
175 -225.5946290159 0.225E-03 0.5833151528 0.0175813352 88100.1116
176 -225.5946500998 0.224E-03 0.5834881064 0.0175838608 88284.5407
177 -225.5946532321 0.225E-03 0.5835258350 0.0175837084 88572.3847
178 -225.5946753198 0.225E-03 0.5836947734 0.0175864036 88616.1094
179 -225.5946776088 0.223E-03 0.5837058114 0.0175870384 88705.8793
180 -225.5946911675 0.223E-03 0.5838516045 0.0175879108 88768.2355
181 -225.5946731921 0.222E-03 0.5837099540 0.0175856735 89100.4965
182 -225.5946850978 0.221E-03 0.5837997723 0.0175870443 89455.1894
184 -225.5947150249 0.220E-03 0.5840307057 0.0175907300 89488.8878
185 -225.5947085081 0.219E-03 0.5839453114 0.0175907200 89579.2469
186 -225.5946651917 0.219E-03 0.5837210215 0.0175823779 89781.2587
187 -225.5946797945 0.218E-03 0.5838147356 0.0175846987 89902.3165
188 -225.5946792081 0.217E-03 0.5838643794 0.0175833312 90255.1915
189 -225.5946809287 0.216E-03 0.5839359455 0.0175823033 90361.9472
190 -225.5947190670 0.218E-03 0.5842304218 0.0175875446 90665.0798
191 -225.5946765977 0.221E-03 0.5839565521 0.0175807105 90878.9447
192 -225.5946844797 0.220E-03 0.5840512385 0.0175809041 91088.8837
193 -225.5946847372 0.219E-03 0.5840060824 0.0175817778 91370.0504
194 -225.5947300904 0.223E-03 0.5842954443 0.0175894561 91746.5023
195 -225.5947225639 0.222E-03 0.5842830454 0.0175873433 91856.0887
196 -225.5947450141 0.222E-03 0.5844359630 0.0175907489 91964.8845
197 -225.5947444325 0.223E-03 0.5843514368 0.0175932835 92161.4175
198 -225.5947367716 0.222E-03 0.5842709746 0.0175926246 92455.3295
199 -225.5947342992 0.221E-03 0.5842655554 0.0175917917 92533.5323
201 -225.5947646454 0.220E-03 0.5843869289 0.0175980596 92784.0569
202 -225.5947470922 0.219E-03 0.5842912566 0.0175946280 92893.0012
203 -225.5947616728 0.219E-03 0.5843690064 0.0175972336 93173.3067
204 -225.5947449665 0.218E-03 0.5842599934 0.0175943056 93202.6495
205 -225.5947690985 0.219E-03 0.5843940546 0.0175987193 93344.5972
206 -225.5947654574 0.218E-03 0.5843894168 0.0175976739 93477.9924
207 -225.5947746013 0.217E-03 0.5844650819 0.0175986957 93775.9656
208 -225.5947697361 0.216E-03 0.5844453618 0.0175977486 93860.2144
209 -225.5947419363 0.212E-03 0.5842054363 0.0175951291 93920.9647
210 -225.5947460019 0.211E-03 0.5842615661 0.0175951933 94056.4738
211 -225.5947587460 0.210E-03 0.5843600674 0.0175968064 94064.2455
212 -225.5947302721 0.211E-03 0.5841978968 0.0175919988 94223.8646
213 -225.5947492217 0.211E-03 0.5843098849 0.0175953098 94435.3427
214 -225.5947576596 0.210E-03 0.5843445607 0.0175969195 94576.5735
215 -225.5947695540 0.209E-03 0.5844228799 0.0175988033 94981.6517
216 -225.5947714983 0.208E-03 0.5844589569 0.0175985180 95152.6665
217 -225.5947744703 0.208E-03 0.5845053746 0.0175985569 95350.8732
218 -225.5947912009 0.207E-03 0.5845976418 0.0176016342 95606.0831
220 -225.5947849555 0.206E-03 0.5845399548 0.0176010982 95805.7556
221 -225.5947818110 0.205E-03 0.5845269446 0.0176005226 96074.8847
222 -225.5947921964 0.205E-03 0.5846164308 0.0176015254 96208.8345
223 -225.5947811468 0.204E-03 0.5845489646 0.0175996698 96271.3195
224 -225.5947894451 0.203E-03 0.5846085559 0.0176007834 96494.7078
226 -225.5948079410 0.202E-03 0.5847269445 0.0176037357 96785.0419
227 -225.5947925738 0.202E-03 0.5846164630 0.0176014601 97001.5901
228 -225.5948076649 0.202E-03 0.5847275436 0.0176035946 97305.2924
229 -225.5947723036 0.204E-03 0.5845076364 0.0175978921 97561.3184
230 -225.5947659100 0.203E-03 0.5844936509 0.0175963616 97717.9458
231 -225.5947644700 0.202E-03 0.5844990306 0.0175958487 98036.4241
232 -225.5947632486 0.201E-03 0.5844736562 0.0175959360 98259.3570
234 -225.5947752869 0.200E-03 0.5845378160 0.0175981500 98557.0455
235 -225.5947808109 0.199E-03 0.5845853610 0.0175985887 98664.0155
236 -225.5947777575 0.198E-03 0.5845665414 0.0175979833 98775.4051
237 -225.5947632360 0.198E-03 0.5844312975 0.0175966867 98916.7325
239 -225.5947734341 0.197E-03 0.5845152186 0.0175977113 99049.1336
240 -225.5947640756 0.196E-03 0.5844672097 0.0175959939 99277.0099
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 57.193314 GB ] [ VIRT MEM : 63.479919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 774339.998011 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83845222
.. >>>>> [ RES MEM : 57.193314 GB ] [ VIRT MEM : 63.479919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 774340.172051 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83845222
* 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 0.8718884073399830
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49598597
# PT2 -0.09877811 0.00019620
# rPT2 -0.09707007 0.00019280
#
# E+PT2 -225.59476408 0.00019620
# E+rPT2 -225.59305603 0.00019280
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 9.938719652867157E-003
E = -225.495985965140
Variance = 0.584467209703419
PT norm = 0.132649892180279
PT2 = -9.877811049110637E-002
rPT2 = -9.707006619884163E-002
E+PT2 = -225.594764075631 +/- 1.961952951735883E-004
E+rPT2 = -225.593056031339 +/- 1.928027393489797E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.081268603669
Vee = 238.834084893598
Vecp = 0.000000000000000E+000
T = 225.246848023868
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1042 -225.61501604
-0.1086 -225.60794254
-0.1106 -225.60795170
-0.1122 -225.60773828
-0.1140 -225.60615323
-0.1155 -225.60461975
-0.1178 -225.60604440
=========== ===================
* Number of unique beta determinants 4407387
* Number of unique alpha determinants 4404695

10949
imidazole/cc-pvdz/slurm-487471.out
View File

File diff suppressed because it is too large Load Diff

251
imidazole/cc-pvtz/imidazole.nofci.out
View File

@ -4131,3 +4131,254 @@ Iter Energy S^2 Residual
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
69 -225.8074089518 0.575E-03 1.0205705339 0.0216623259 50779.6661
77 -225.8075272741 0.526E-03 1.0217334707 0.0216773853 50856.5104
78 -225.8074888399 0.521E-03 1.0213199639 0.0216731610 51361.0144
79 -225.8074700025 0.515E-03 1.0212553896 0.0216695690 52074.7814
81 -225.8073359771 0.515E-03 1.0203920570 0.0216493587 52253.1684
82 -225.8074055543 0.505E-03 1.0210873272 0.0216556203 52945.7546
83 -225.8073725268 0.500E-03 1.0206623658 0.0216535566 54379.9115
86 -225.8074215762 0.504E-03 1.0211327302 0.0216580078 54455.5366
87 -225.8074483453 0.499E-03 1.0214761855 0.0216590491 54843.4953
88 -225.8075130587 0.485E-03 1.0218766826 0.0216688519 55428.2754
90 -225.8074108300 0.480E-03 1.0211594694 0.0216540559 55556.1874
91 -225.8074773477 0.480E-03 1.0217067234 0.0216632633 56560.8844
92 -225.8075044087 0.475E-03 1.0218808397 0.0216675477 56807.7617
93 -225.8075020928 0.470E-03 1.0217578045 0.0216695803 57046.2244
95 -225.8075724992 0.463E-03 1.0222555848 0.0216803142 57397.5844
96 -225.8076134366 0.460E-03 1.0226478229 0.0216835640 58283.9565
97 -225.8076197392 0.455E-03 1.0226826504 0.0216848670 58409.2914
98 -225.8076816800 0.455E-03 1.0232004116 0.0216940765 58965.1094
100 -225.8077798313 0.457E-03 1.0239478424 0.0217080961 59130.4474
101 -225.8076944051 0.443E-03 1.0231874362 0.0216991727 59139.2364
102 -225.8077220568 0.440E-03 1.0233176103 0.0217037598 59612.4416
103 -225.8076952582 0.436E-03 1.0231034927 0.0217001404 60096.2754
104 -225.8076646823 0.433E-03 1.0228390911 0.0216956849 60592.4604
105 -225.8076117980 0.432E-03 1.0224542173 0.0216882047 61210.8993
106 -225.8075747376 0.430E-03 1.0222536547 0.0216818161 63148.2402
113 -225.8075905228 0.410E-03 1.0223023296 0.0216845965 66099.9406
121 -225.8075357763 0.405E-03 1.0218481969 0.0216781718 66453.5276
123 -225.8075365127 0.399E-03 1.0220324830 0.0216750560 66634.7004
124 -225.8075413100 0.395E-03 1.0221671589 0.0216734504 66959.3454
125 -225.8075705768 0.393E-03 1.0223013712 0.0216786378 67678.4903
126 -225.8076075352 0.392E-03 1.0225094114 0.0216851921 68104.1394
127 -225.8075927555 0.389E-03 1.0224818830 0.0216817463 68670.9954
128 -225.8076767870 0.375E-03 1.0232933530 0.0216888203 68778.7876
129 -225.8076350384 0.374E-03 1.0229589665 0.0216827202 69076.8679
131 -225.8076307111 0.371E-03 1.0230359931 0.0216802291 69825.7760
132 -225.8076436991 0.368E-03 1.0231363249 0.0216821194 70520.7466
136 -225.8077378420 0.364E-03 1.0240671794 0.0216924211 70841.1610
137 -225.8077649630 0.362E-03 1.0241659771 0.0216979938 71207.3024
138 -225.8077805135 0.360E-03 1.0243352945 0.0216989960 71629.3993
139 -225.8077490813 0.358E-03 1.0240569129 0.0216950896 71994.6569
140 -225.8077533311 0.356E-03 1.0241660688 0.0216942886 72746.5584
142 -225.8076913227 0.343E-03 1.0236366344 0.0216858564 72883.2325
143 -225.8077340021 0.343E-03 1.0239946512 0.0216913649 73479.5031
145 -225.8076434153 0.345E-03 1.0232769388 0.0216789176 73628.1135
146 -225.8076502632 0.342E-03 1.0233618083 0.0216793487 74032.2094
147 -225.8076223666 0.341E-03 1.0231330688 0.0216753895 74277.8972
148 -225.8076862471 0.349E-03 1.0235840543 0.0216860122 74873.4974
149 -225.8077109007 0.347E-03 1.0237617769 0.0216895917 75248.2784
150 -225.8076529148 0.350E-03 1.0233025858 0.0216817732 75425.9829
151 -225.8076926013 0.350E-03 1.0235655712 0.0216878434 75586.7083
152 -225.8076682291 0.348E-03 1.0233902648 0.0216842641 76615.5164
154 -225.8076702244 0.344E-03 1.0234299457 0.0216840374 77067.4667
155 -225.8076701238 0.342E-03 1.0234399562 0.0216844954 77762.4734
156 -225.8076823109 0.340E-03 1.0235152770 0.0216868932 77864.8514
157 -225.8076827021 0.338E-03 1.0235433366 0.0216865180 78088.8794
158 -225.8077018052 0.336E-03 1.0236729795 0.0216895218 78612.1897
159 -225.8077193987 0.335E-03 1.0237435749 0.0216922717 78839.7994
160 -225.8077401676 0.333E-03 1.0239386921 0.0216941046 79112.2884
161 -225.8077416425 0.331E-03 1.0239584610 0.0216942580 79625.2173
163 -225.8077939160 0.325E-03 1.0245278174 0.0216985014 79990.9044
164 -225.8077520131 0.325E-03 1.0242509790 0.0216919929 80806.2084
166 -225.8077965565 0.323E-03 1.0246452895 0.0216966721 82438.9534
171 -225.8077940025 0.316E-03 1.0246256228 0.0216960100 82771.2858
172 -225.8077460541 0.318E-03 1.0241737898 0.0216909715 83116.2785
173 -225.8077293163 0.316E-03 1.0240035295 0.0216891463 84606.1674
178 -225.8077532124 0.310E-03 1.0241788059 0.0216922226 85413.8384
180 -225.8077158842 0.309E-03 1.0238327298 0.0216880058 85941.2604
183 -225.8076299602 0.304E-03 1.0229908837 0.0216795808 86374.9930
185 -225.8076353553 0.301E-03 1.0230771023 0.0216792310 87425.2345
190 -225.8076378374 0.295E-03 1.0231319466 0.0216797262 87788.1684
191 -225.8076397721 0.294E-03 1.0231783378 0.0216795922 87986.0904
192 -225.8076263704 0.292E-03 1.0230844913 0.0216773584 88172.2904
193 -225.8075988266 0.292E-03 1.0228381851 0.0216739334 88603.9493
194 -225.8075949435 0.291E-03 1.0227916156 0.0216737336 89131.0326
195 -225.8076266104 0.291E-03 1.0230120702 0.0216784698 89205.9155
196 -225.8076339553 0.290E-03 1.0229957025 0.0216812718 89568.8178
197 -225.8076474311 0.290E-03 1.0231802602 0.0216813173 89761.7865
198 -225.8076035116 0.291E-03 1.0228100885 0.0216755357 89923.7995
199 -225.8076093814 0.290E-03 1.0229014260 0.0216755412 90082.8936
201 -225.8075970124 0.287E-03 1.0226939317 0.0216754050 90306.9293
202 -225.8075729801 0.287E-03 1.0225302952 0.0216717544 90541.3638
203 -225.8075796650 0.286E-03 1.0225287815 0.0216738481 90977.6975
204 -225.8075447022 0.286E-03 1.0222073757 0.0216697397 91018.1159
205 -225.8075606529 0.285E-03 1.0223181606 0.0216723432 91800.5926
208 -225.8075346857 0.283E-03 1.0222089726 0.0216682200 91979.9579
209 -225.8075186324 0.282E-03 1.0220631458 0.0216662646 92011.7299
210 -225.8075110255 0.281E-03 1.0219928573 0.0216654073 92122.7041
211 -225.8075577184 0.283E-03 1.0223151615 0.0216726987 92437.9209
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.259693 GB ] [ VIRT MEM : 31.596558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295236.928269 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484155
.. >>>>> [ RES MEM : 28.259693 GB ] [ VIRT MEM : 31.596558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295236.951578 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484155
* 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 0.8468924695011135
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.66524797
# PT2 -0.14230975 0.00028309
# rPT2 -0.13929094 0.00027708
#
# E+PT2 -225.80755772 0.00028309
# E+rPT2 -225.80453891 0.00027708
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.739574335742812E-003
E = -225.665247966274
Variance = 1.02231516145131
PT norm = 0.147216502823295
PT2 = -0.142309752140456
rPT2 = -0.139290941532493
E+PT2 = -225.807557718415 +/- 2.830878237453401E-004
E+rPT2 = -225.804538907807 +/- 2.770826940022690E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.541363040723
Vee = 238.886396596071
Vecp = 0.000000000000000E+000
T = 225.485368757314
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1452 -225.82239150
-0.1512 -225.83182517
-0.1613 -225.82381645
-0.1773 -225.82255064
-0.2048 -225.81797984
-0.2427 -225.81592183
-0.2889 -225.81672145
=========== ===================
* Number of unique beta determinants 1394834
* Number of unique alpha determinants 1347844
.. >>>>> [ RES MEM : 33.956139 GB ] [ VIRT MEM : 39.301834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307906.962580 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 33.42967630550265
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6652479664 0.006740 0.157E-02
2 -225.6730475412 0.008301 0.184E-03
3 -225.6733009327 0.008444 0.244E-04
4 -225.6733476842 0.008579 0.204E-05
5 -225.6733545055 0.008627 0.323E-06
6 -225.6733556051 0.008635 0.611E-07
7 -225.6733558215 0.008638 0.111E-07
8 -225.6733558677 0.008639 0.242E-08
9 -225.6733558780 0.008639 0.545E-09
10 -225.6733558805 0.008639 0.134E-09
11 -225.6733558811 0.008639 0.371E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 55.185329 GB ] [ VIRT MEM : 63.340176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444041.877318 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 33.779224 GB ] [ VIRT MEM : 39.118965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444044.157163 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.6733558811437
* S^2 of state 1 0.8638510837672900E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.531132 GB ] [ VIRT MEM : 34.825771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444450.790815 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20967422
.. >>>>> [ RES MEM : 31.531384 GB ] [ VIRT MEM : 34.825771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444450.836414 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20967422
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.6733558811437
.. >>>>> [ RES MEM : 37.510578 GB ] [ VIRT MEM : 40.806072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444472.659198 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20967422
.. >>>>> [ RES MEM : 37.510578 GB ] [ VIRT MEM : 40.806072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444472.702845 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20967422
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 22563578
* Number of fragmented tasks 41680
* Number of threads for PT2 72
* Memory (Gb) 224.5760176701099
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
Program exited with code 255.
Wall time: 123:29:46

8275
imidazole/cc-pvtz/slurm-487477.out
View File

File diff suppressed because it is too large Load Diff

569
pyrazine/cc-pvdz/pyrazine.nofci.out
View File

@ -4294,3 +4294,572 @@ Iter Energy S^2 Residual
7 -263.1298138351 0.009156 0.982E-08
8 -263.1298138687 0.009163 0.229E-08
9 -263.1298138745 0.009166 0.421E-09
10 -263.1298138755 0.009167 0.856E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.738914 GB ] [ VIRT MEM : 48.163441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52786.963228 s ] [ CPU TIME: 3682456.837247 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.270718 GB ] [ VIRT MEM : 23.944672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52788.958392 s ] [ CPU TIME: 3682463.938932 s ] <<<<< ..
* Energy of state 1 -263.1298138755487
* S^2 of state 1 0.9167076744309265E-02
* Saved determinants 20971204
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.770748 GB ] [ VIRT MEM : 18.941067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53051.559828 s ] [ CPU TIME: 3685498.748147 s ] <<<<< ..
* Number of generators 20946908
.. >>>>> [ RES MEM : 13.770748 GB ] [ VIRT MEM : 18.941067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53051.607108 s ] [ CPU TIME: 3685502.144285 s ] <<<<< ..
* Number of selectors 20946908
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.1298138755487
.. >>>>> [ RES MEM : 17.440250 GB ] [ VIRT MEM : 22.611984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53068.047129 s ] [ CPU TIME: 3686203.150735 s ] <<<<< ..
* Number of generators 20946908
.. >>>>> [ RES MEM : 17.440250 GB ] [ VIRT MEM : 22.611984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53068.092892 s ] [ CPU TIME: 3686203.196328 s ] <<<<< ..
* Number of selectors 20946908
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22413693
* Number of fragmented tasks 25323
* Number of threads for PT2 72
* Memory (Gb) 34.76230864658952
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2679429830 0.188E-02 0.8059231156 0.0250814313 1682.1568
4 -263.2681651025 0.129E-02 0.8049115732 0.0252097858 2120.3737
5 -263.2706650390 0.281E-02 0.8204155488 0.0256501491 2439.7779
6 -263.2704255709 0.228E-02 0.8186795026 0.0256267692 2860.0632
7 -263.2703816606 0.191E-02 0.8189704240 0.0256226551 3158.9129
8 -263.2702957502 0.169E-02 0.8212201377 0.0255031227 3495.6141
9 -263.2701302124 0.148E-02 0.8204567683 0.0254723737 3800.4322
10 -263.2703466603 0.134E-02 0.8217539314 0.0255089238 3974.6830
11 -263.2697616417 0.135E-02 0.8164749790 0.0254701487 4092.0020
12 -263.2701463183 0.129E-02 0.8181790915 0.0255580093 4411.7248
13 -263.2703127172 0.122E-02 0.8196825954 0.0255645287 4549.2260
14 -263.2704317010 0.113E-02 0.8195478379 0.0256034604 4933.6960
15 -263.2703475348 0.108E-02 0.8190004363 0.0255921704 5172.3690
17 -263.2702454205 0.948E-03 0.8180245962 0.0255782195 5332.9165
18 -263.2703773201 0.903E-03 0.8184765381 0.0256079322 5669.1808
19 -263.2703776780 0.878E-03 0.8183192705 0.0256144048 5836.9788
20 -263.2704116120 0.833E-03 0.8186191245 0.0256190214 6235.7350
21 -263.2704282910 0.792E-03 0.8187178061 0.0256215026 6250.6193
22 -263.2705875322 0.772E-03 0.8194100189 0.0256552295 6411.4062
23 -263.2706470151 0.740E-03 0.8195963180 0.0256729094 6481.9946
24 -263.2704317403 0.741E-03 0.8182073494 0.0256380884 6717.8164
25 -263.2702798040 0.729E-03 0.8169500567 0.0256264346 6832.3693
26 -263.2700858436 0.727E-03 0.8162297004 0.0255810664 6844.9254
27 -263.2699155329 0.720E-03 0.8152948252 0.0255460091 7255.2012
28 -263.2698839937 0.695E-03 0.8151811534 0.0255429550 7503.3223
29 -263.2699602147 0.674E-03 0.8154651523 0.0255634715 7789.1601
30 -263.2700837141 0.663E-03 0.8159559251 0.0255901211 7924.5964
31 -263.2702644704 0.667E-03 0.8171764575 0.0256186131 8044.1320
32 -263.2700377215 0.673E-03 0.8155711836 0.0255814214 8357.8930
33 -263.2702510486 0.687E-03 0.8169086008 0.0256145256 8428.8299
34 -263.2702116168 0.668E-03 0.8169240558 0.0256002402 8789.5304
35 -263.2702544818 0.649E-03 0.8169384714 0.0256141175 8813.0260
36 -263.2702716694 0.631E-03 0.8172296818 0.0256144849 8892.4878
37 -263.2703725862 0.649E-03 0.8177071483 0.0256323183 9026.3405
38 -263.2703662223 0.632E-03 0.8178248867 0.0256256916 9064.9340
39 -263.2703369470 0.616E-03 0.8173694612 0.0256283531 9219.7690
41 -263.2704148863 0.588E-03 0.8175530643 0.0256500291 9517.4081
42 -263.2703884503 0.569E-03 0.8173258280 0.0256465839 9749.4568
43 -263.2705305392 0.574E-03 0.8182440366 0.0256706290 10069.1979
45 -263.2705899827 0.559E-03 0.8183545842 0.0256860229 10270.3113
46 -263.2707221199 0.553E-03 0.8189652904 0.0257163614 10301.7593
47 -263.2708225227 0.550E-03 0.8196118485 0.0257321524 10410.9456
48 -263.2707955321 0.539E-03 0.8192932751 0.0257326308 10646.4858
49 -263.2709222865 0.532E-03 0.8203149714 0.0257457209 10691.2353
50 -263.2710607616 0.539E-03 0.8211513527 0.0257681235 10850.4229
51 -263.2710863889 0.529E-03 0.8212164471 0.0257734901 10924.2910
52 -263.2710474101 0.520E-03 0.8212798768 0.0257576483 11034.5842
53 -263.2709008030 0.512E-03 0.8207007109 0.0257214269 11055.8041
54 -263.2708333817 0.507E-03 0.8201773544 0.0257133976 11179.4910
55 -263.2708513918 0.498E-03 0.8204963529 0.0257103883 11344.6839
56 -263.2708432189 0.489E-03 0.8205234421 0.0257062088 11406.5659
58 -263.2707045110 0.486E-03 0.8197572109 0.0256818908 11654.8299
61 -263.2707935556 0.474E-03 0.8199530535 0.0257083778 11665.7109
62 -263.2708334990 0.468E-03 0.8201579414 0.0257149029 11735.6023
63 -263.2708534266 0.461E-03 0.8204884639 0.0257114343 11964.8916
67 -263.2708013308 0.437E-03 0.8199452765 0.0257100566 12038.3365
68 -263.2708808650 0.438E-03 0.8205610623 0.0257196598 12212.4861
69 -263.2709519086 0.438E-03 0.8210088149 0.0257314861 12289.7379
71 -263.2708242026 0.426E-03 0.8203312039 0.0257083060 12432.0470
72 -263.2708393638 0.420E-03 0.8204541465 0.0257097162 12434.0749
73 -263.2708129834 0.415E-03 0.8203248309 0.0257046962 12625.9641
74 -263.2708090497 0.409E-03 0.8201702101 0.0257076666 12701.0913
75 -263.2709435255 0.426E-03 0.8210282262 0.0257297858 12808.5650
76 -263.2709571435 0.420E-03 0.8212339204 0.0257294221 12927.4422
77 -263.2710024295 0.412E-03 0.8217313435 0.0257315291 13081.6970
79 -263.2709251698 0.409E-03 0.8211157317 0.0257230120 13114.5740
80 -263.2708530102 0.410E-03 0.8206408432 0.0257112621 13256.8317
81 -263.2709411912 0.415E-03 0.8211299708 0.0257270476 13406.3555
84 -263.2709276485 0.402E-03 0.8211534810 0.0257205759 13504.5069
85 -263.2708522433 0.404E-03 0.8206624174 0.0257086574 13561.0955
86 -263.2708013597 0.395E-03 0.8205469646 0.0256939988 13755.8909
87 -263.2707546693 0.394E-03 0.8203389294 0.0256843041 13779.5780
89 -263.2708599130 0.392E-03 0.8210305872 0.0257010585 13927.2843
91 -263.2709250114 0.391E-03 0.8215471715 0.0257092084 14046.3311
92 -263.2708435769 0.390E-03 0.8213020752 0.0256873003 14173.2229
93 -263.2708821886 0.388E-03 0.8216611589 0.0256899922 14220.9594
94 -263.2709260755 0.386E-03 0.8218997030 0.0256972395 14297.1479
95 -263.2708949989 0.383E-03 0.8216715433 0.0256930030 14317.8560
96 -263.2709752382 0.388E-03 0.8222241487 0.0257053015 14410.3219
97 -263.2709620613 0.384E-03 0.8221881670 0.0257026087 14478.6632
100 -263.2709998353 0.383E-03 0.8224830070 0.0257074882 14617.0302
101 -263.2710621795 0.384E-03 0.8228619262 0.0257184327 14706.5562
103 -263.2710967736 0.379E-03 0.8232188131 0.0257213565 14759.1884
104 -263.2711036519 0.368E-03 0.8233226984 0.0257194948 14867.6276
105 -263.2710691088 0.366E-03 0.8231432924 0.0257139461 14985.7959
106 -263.2710524422 0.363E-03 0.8229275418 0.0257140197 14988.3901
107 -263.2710652804 0.359E-03 0.8229335907 0.0257182615 15123.3695
110 -263.2710430482 0.355E-03 0.8227429827 0.0257145931 15190.5316
111 -263.2710450764 0.351E-03 0.8226922325 0.0257167485 15227.2759
112 -263.2710212910 0.349E-03 0.8226937315 0.0257085860 15294.9296
113 -263.2710374333 0.346E-03 0.8227992847 0.0257112183 15408.0236
115 -263.2710474668 0.342E-03 0.8229956929 0.0257089013 15567.4936
117 -263.2710755385 0.336E-03 0.8233261369 0.0257087815 15584.7631
118 -263.2710622689 0.334E-03 0.8232029727 0.0257075868 15589.9439
119 -263.2710346507 0.332E-03 0.8230107414 0.0257041086 15656.6079
120 -263.2710145198 0.330E-03 0.8230506434 0.0256965993 15779.8140
121 -263.2710357118 0.328E-03 0.8231585996 0.0256999107 15806.0216
122 -263.2710334846 0.325E-03 0.8230646586 0.0257023923 15931.3810
123 -263.2710250709 0.323E-03 0.8229690460 0.0257017763 15964.9204
124 -263.2710517036 0.321E-03 0.8231474555 0.0257058575 16139.7240
125 -263.2710371074 0.319E-03 0.8230566742 0.0257027602 16144.2007
126 -263.2710370593 0.316E-03 0.8231122293 0.0257017889 16328.3982
127 -263.2710154516 0.314E-03 0.8229917741 0.0256977588 16377.3445
128 -263.2710315695 0.312E-03 0.8231559265 0.0256989603 16436.2781
131 -263.2711064439 0.319E-03 0.8235420193 0.0257140832 16627.3433
133 -263.2711458236 0.319E-03 0.8236315666 0.0257243079 16667.3232
134 -263.2711454060 0.317E-03 0.8237248742 0.0257217787 16689.7290
135 -263.2711807813 0.316E-03 0.8239155477 0.0257282312 16731.5051
136 -263.2711867172 0.314E-03 0.8239975642 0.0257278529 16764.8805
137 -263.2711717324 0.312E-03 0.8239053500 0.0257248286 16886.8350
138 -263.2711593547 0.311E-03 0.8236975940 0.0257273678 16985.8193
140 -263.2711722045 0.306E-03 0.8236257405 0.0257333400 17013.0443
141 -263.2711497596 0.305E-03 0.8234516093 0.0257303441 17088.7781
142 -263.2712182404 0.311E-03 0.8238640920 0.0257427584 17110.5689
143 -263.2711879120 0.310E-03 0.8237100072 0.0257373784 17226.0695
144 -263.2711514279 0.310E-03 0.8235322063 0.0257296204 17300.6053
145 -263.2711189342 0.309E-03 0.8233085728 0.0257247104 17320.6458
146 -263.2711343277 0.308E-03 0.8234630538 0.0257257524 17408.5062
148 -263.2710728743 0.303E-03 0.8232701019 0.0257112722 17460.3039
150 -263.2710960451 0.300E-03 0.8234530627 0.0257146402 17537.1115
151 -263.2711387223 0.301E-03 0.8237242282 0.0257212956 17641.9797
152 -263.2711515996 0.299E-03 0.8238212424 0.0257233628 17645.5831
153 -263.2711821869 0.299E-03 0.8240002428 0.0257283347 17813.0818
154 -263.2711541368 0.298E-03 0.8238947136 0.0257223131 17848.1572
155 -263.2711479949 0.297E-03 0.8238840483 0.0257204945 17940.9163
156 -263.2711388727 0.295E-03 0.8238991924 0.0257172884 18024.3283
158 -263.2711645338 0.292E-03 0.8239389693 0.0257252030 18103.0946
159 -263.2711370232 0.290E-03 0.8237226543 0.0257219977 18169.0104
160 -263.2711314236 0.289E-03 0.8237034909 0.0257204419 18231.8647
162 -263.2710778654 0.288E-03 0.8233383025 0.0257124262 18253.3009
163 -263.2710899431 0.286E-03 0.8234102980 0.0257144859 18309.3340
165 -263.2710873441 0.283E-03 0.8234300425 0.0257134447 18454.8819
167 -263.2711159951 0.280E-03 0.8236679064 0.0257165049 18553.8717
168 -263.2710946448 0.280E-03 0.8235888643 0.0257118477 18625.1949
170 -263.2710581735 0.277E-03 0.8234100400 0.0257042713 18626.2396
171 -263.2710394329 0.276E-03 0.8232855646 0.0257012476 18653.2612
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.245991 GB ] [ VIRT MEM : 23.880772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71800.642961 s ] [ CPU TIME: 5010771.132054 s ] <<<<< ..
* Number of generators 20946908
.. >>>>> [ RES MEM : 18.245991 GB ] [ VIRT MEM : 23.880772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71800.686978 s ] [ CPU TIME: 5010771.175435 s ] <<<<< ..
* Number of selectors 20946908
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8592225033131984
Summary at N_det = 20971204
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.12981388
# PT2 -0.14122556 0.00027643
# rPT2 -0.13768683 0.00026950
#
# E+PT2 -263.27103943 0.00027643
# E+rPT2 -263.26750071 0.00026950
# ============ =============================
N_det = 20971204
N_states = 1
* State 1
< S^2 > = 9.167076744309265E-003
E = -263.129813875549
Variance = 0.823285564617332
PT norm = 0.160316086610369
PT2 = -0.141225557311990
rPT2 = -0.137686833899101
E+PT2 = -263.271039432861 +/- 2.764292531968931E-004
E+rPT2 = -263.267500709448 +/- 2.695026976292322E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.97576137343
Vee = 296.612723505146
Vecp = 0.000000000000000E+000
T = 263.151179615555
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1389 -263.34218352
-0.1399 -263.33454824
-0.1410 -263.32224723
-0.1421 -263.32252323
-0.1442 -263.33086789
-0.1501 -263.32554162
-0.1665 -263.31196323
=========== ===================
* Number of unique beta determinants 3945854
* Number of unique alpha determinants 4036332
.. >>>>> [ RES MEM : 24.549026 GB ] [ VIRT MEM : 37.432484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79498.285003 s ] [ CPU TIME: 5532454.603126 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41922199
* Number of threads for diagonalization 72
* Memory(Gb) 67.52143636718392
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1297475303 0.009211 0.663E-03
2 -263.1328759100 0.010300 0.293E-04
3 -263.1329439325 0.010353 0.607E-05
4 -263.1329521626 0.010400 0.491E-06
5 -263.1329533299 0.010411 0.323E-06
6 -263.1329537916 0.010420 0.685E-07
7 -263.1329540856 0.010427 0.197E-07
8 -263.1329541480 0.010440 0.377E-08
9 -263.1329541589 0.010447 0.878E-09
10 -263.1329541612 0.010450 0.181E-09
11 -263.1329541617 0.010451 0.322E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.031616 GB ] [ VIRT MEM : 85.534061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164134.247310 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.240620 GB ] [ VIRT MEM : 37.119980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164138.502218 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -263.1329541616794
* S^2 of state 1 0.1045123865023050E-01
* Saved determinants 41922199
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.283390 GB ] [ VIRT MEM : 28.540966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164664.442651 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41868955
.. >>>>> [ RES MEM : 23.283390 GB ] [ VIRT MEM : 28.540966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164664.536428 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41868955
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.1329541616794
.. >>>>> [ RES MEM : 30.542290 GB ] [ VIRT MEM : 35.801060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164705.211255 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41868955
.. >>>>> [ RES MEM : 30.542290 GB ] [ VIRT MEM : 35.801060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164705.302437 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41868955
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43328755
* Number of fragmented tasks 25464
* Number of threads for PT2 72
* Memory (Gb) 36.88990829456598
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.2728816266 0.125E-02 0.8223322737 0.0252180897 3029.6469
4 -263.2715194402 0.171E-02 0.8104146315 0.0251245645 3628.6752
5 -263.2725699434 0.155E-02 0.8181597543 0.0252637630 4321.6762
6 -263.2722007112 0.131E-02 0.8143355247 0.0252614029 5080.9866
7 -263.2713033085 0.144E-02 0.8093876218 0.0250961582 5599.0733
8 -263.2718593586 0.130E-02 0.8128709121 0.0251884033 6305.1516
9 -263.2714427781 0.122E-02 0.8094308032 0.0251358118 7017.3959
10 -263.2710898527 0.114E-02 0.8073214747 0.0250864658 7300.4829
11 -263.2712982010 0.101E-02 0.8080248618 0.0251370106 7588.4327
12 -263.2713745682 0.920E-03 0.8101763955 0.0250956155 7977.9806
13 -263.2719945370 0.106E-02 0.8143082986 0.0251909096 8334.0760
14 -263.2718937792 0.892E-03 0.8127607251 0.0251991433 8869.8313
15 -263.2720151736 0.838E-03 0.8138078148 0.0252135315 9345.1213
16 -263.2718267456 0.806E-03 0.8124615356 0.0251871016 9362.7932
17 -263.2721706160 0.833E-03 0.8146955469 0.0252365434 9502.5285
18 -263.2725163823 0.860E-03 0.8169269079 0.0252905526 10081.5453
19 -263.2728689105 0.831E-03 0.8188296305 0.0253563083 10580.5352
20 -263.2729485217 0.792E-03 0.8204989607 0.0253418019 11167.8679
21 -263.2731241218 0.773E-03 0.8210495468 0.0253841028 11297.8924
22 -263.2728784877 0.757E-03 0.8193719710 0.0253530298 11439.6129
23 -263.2730569665 0.745E-03 0.8198958490 0.0254027907 11774.2002
24 -263.2728238568 0.751E-03 0.8183664554 0.0253655203 11938.9632
25 -263.2727882312 0.721E-03 0.8183073824 0.0253546974 12212.2924
26 -263.2726808327 0.701E-03 0.8178228749 0.0253338309 12265.7362
27 -263.2725852935 0.681E-03 0.8168700216 0.0253299701 12873.0375
28 -263.2724683026 0.667E-03 0.8163862681 0.0252986678 13304.5046
29 -263.2722973426 0.651E-03 0.8152172147 0.0252747003 13724.2003
30 -263.2722527430 0.631E-03 0.8154549484 0.0252528211 14216.7642
31 -263.2720782223 0.635E-03 0.8144290131 0.0252221066 14320.5446
32 -263.2721102843 0.615E-03 0.8143540225 0.0252352127 14802.7352
33 -263.2720796527 0.597E-03 0.8144003974 0.0252189045 14979.6016
34 -263.2721015880 0.561E-03 0.8139238023 0.0252475951 15631.4227
35 -263.2721132548 0.544E-03 0.8140049690 0.0252475224 15790.3298
36 -263.2720788990 0.530E-03 0.8138104325 0.0252444221 16060.7520
37 -263.2719819625 0.525E-03 0.8133869488 0.0252206324 16318.3689
38 -263.2720999908 0.528E-03 0.8138119583 0.0252476058 16343.3974
39 -263.2720333314 0.519E-03 0.8131069779 0.0252457410 16698.9113
40 -263.2719878642 0.508E-03 0.8128159440 0.0252348611 16843.0885
41 -263.2720885778 0.505E-03 0.8134846614 0.0252502982 17158.3926
42 -263.2719078856 0.525E-03 0.8124429065 0.0252183105 17610.8808
43 -263.2718102585 0.522E-03 0.8116602933 0.0252077356 18086.4357
44 -263.2717470311 0.523E-03 0.8115815063 0.0251860367 18278.0347
45 -263.2718076160 0.515E-03 0.8119975621 0.0251934339 18487.1178
47 -263.2717662164 0.506E-03 0.8120183620 0.0251796922 18853.3841
48 -263.2717338185 0.497E-03 0.8117703137 0.0251740159 19092.4031
49 -263.2718079146 0.492E-03 0.8124177619 0.0251821600 19285.7328
50 -263.2718720589 0.486E-03 0.8128526462 0.0251901847 19676.3437
52 -263.2719226140 0.469E-03 0.8128623119 0.0252104243 20017.8935
54 -263.2719158851 0.457E-03 0.8122543034 0.0252271022 20335.7642
55 -263.2719268524 0.449E-03 0.8124337487 0.0252260374 20450.0470
56 -263.2717173166 0.489E-03 0.8111101461 0.0251927293 20620.3973
57 -263.2717333322 0.480E-03 0.8111808726 0.0251959127 20660.8692
58 -263.2717273262 0.472E-03 0.8112833741 0.0251909467 20829.9032
59 -263.2717384626 0.462E-03 0.8110928681 0.0252025000 20891.7122
60 -263.2717536681 0.454E-03 0.8113948591 0.0251990759 21054.7800
61 -263.2717625450 0.447E-03 0.8116740984 0.0251947519 21268.9982
62 -263.2717306525 0.441E-03 0.8114438930 0.0251885857 21332.3050
63 -263.2716423063 0.443E-03 0.8109997805 0.0251712123 21632.3097
64 -263.2715327219 0.449E-03 0.8104217957 0.0251519121 21696.1987
65 -263.2715202444 0.443E-03 0.8101388295 0.0251561611 21746.1866
67 -263.2715744792 0.435E-03 0.8103076174 0.0251682660 21898.9587
68 -263.2716141774 0.432E-03 0.8104714344 0.0251785664 21904.8079
69 -263.2715718672 0.428E-03 0.8101614180 0.0251725080 22082.2826
70 -263.2716610349 0.431E-03 0.8106664340 0.0251880155 22296.4277
71 -263.2715950371 0.430E-03 0.8103061910 0.0251762571 22487.8226
72 -263.2717009897 0.437E-03 0.8111546609 0.0251896915 22674.4672
74 -263.2716861527 0.426E-03 0.8110552686 0.0251870891 22912.3306
76 -263.2716102387 0.407E-03 0.8106751510 0.0251726332 23153.8132
77 -263.2715507593 0.406E-03 0.8102341065 0.0251642057 23379.3000
78 -263.2715911211 0.403E-03 0.8103302365 0.0251761345 23532.5562
79 -263.2715999603 0.398E-03 0.8103267315 0.0251791059 23708.6143
80 -263.2716093540 0.393E-03 0.8103380961 0.0251834472 23908.5251
81 -263.2715931915 0.388E-03 0.8103250068 0.0251777274 24059.4145
83 -263.2715435233 0.384E-03 0.8100432804 0.0251685210 24197.0165
84 -263.2715650663 0.380E-03 0.8102240178 0.0251716092 24206.8337
85 -263.2715513884 0.375E-03 0.8101007215 0.0251728563 24346.8970
86 -263.2715190465 0.372E-03 0.8099090625 0.0251668100 24573.1400
87 -263.2715158289 0.368E-03 0.8098604905 0.0251664741 24715.0002
88 -263.2715069059 0.364E-03 0.8100001597 0.0251602407 24852.3881
89 -263.2714965136 0.360E-03 0.8098014288 0.0251624579 24901.6938
90 -263.2714949715 0.356E-03 0.8097769107 0.0251631412 24995.6698
91 -263.2715275704 0.353E-03 0.8099066105 0.0251704910 25253.8120
92 -263.2715551475 0.351E-03 0.8099899071 0.0251770779 25316.8003
93 -263.2715419419 0.347E-03 0.8099461189 0.0251725735 25418.8419
94 -263.2715451554 0.343E-03 0.8099518713 0.0251730250 25615.9537
95 -263.2716079018 0.339E-03 0.8102038685 0.0251875678 25674.8099
96 -263.2715973944 0.336E-03 0.8100637657 0.0251881956 25782.1540
97 -263.2715697743 0.333E-03 0.8098742450 0.0251838809 25927.3125
98 -263.2715276932 0.332E-03 0.8096174501 0.0251776955 25989.9457
100 -263.2714696265 0.328E-03 0.8093718848 0.0251641975 26193.4991
101 -263.2715150665 0.319E-03 0.8096807215 0.0251707587 26207.7656
103 -263.2714866013 0.317E-03 0.8095124869 0.0251651920 26385.3246
104 -263.2714789266 0.314E-03 0.8095011782 0.0251626110 26641.6457
105 -263.2715415571 0.317E-03 0.8099407393 0.0251716856 26723.4700
106 -263.2715827971 0.317E-03 0.8100921732 0.0251811818 26799.7272
107 -263.2716008522 0.314E-03 0.8101658470 0.0251849630 26900.0511
108 -263.2716067425 0.311E-03 0.8101632332 0.0251865899 26901.1970
109 -263.2716228696 0.309E-03 0.8102080919 0.0251903264 27010.9386
110 -263.2715918465 0.308E-03 0.8100132367 0.0251855574 27085.1204
111 -263.2716228962 0.306E-03 0.8101888565 0.0251914569 27240.1301
112 -263.2715802924 0.307E-03 0.8098366925 0.0251863397 27350.7724
113 -263.2715536095 0.306E-03 0.8096595401 0.0251827538 27518.1342
114 -263.2715799824 0.304E-03 0.8099545695 0.0251840151 27535.7991
115 -263.2715755805 0.301E-03 0.8099606734 0.0251821594 27756.6920
117 -263.2715876119 0.297E-03 0.8099783340 0.0251864116 27849.7572
119 -263.2715765966 0.292E-03 0.8099959309 0.0251821965 27944.7767
120 -263.2715354832 0.293E-03 0.8096899322 0.0251761436 28048.2763
121 -263.2715763036 0.293E-03 0.8099658901 0.0251825335 28119.9771
122 -263.2715671568 0.291E-03 0.8099588625 0.0251798137 28293.6080
123 -263.2716081477 0.291E-03 0.8102180460 0.0251863243 28443.8524
124 -263.2716072682 0.287E-03 0.8103366920 0.0251828280 28766.8104
125 -263.2716154842 0.285E-03 0.8104341952 0.0251829663 28836.9152
126 -263.2716057255 0.283E-03 0.8103909268 0.0251807928 29060.8451
127 -263.2716647454 0.287E-03 0.8107177609 0.0251915211 29161.1365
128 -263.2716332314 0.287E-03 0.8105169468 0.0251865801 29238.4688
129 -263.2716453219 0.285E-03 0.8105801486 0.0251886619 29392.1934
131 -263.2716986550 0.283E-03 0.8107698345 0.0252016341 29473.7608
132 -263.2716845382 0.281E-03 0.8106913147 0.0251984799 29624.6260
133 -263.2716536087 0.274E-03 0.8105764945 0.0251910515 29639.6524
134 -263.2716654523 0.273E-03 0.8107841440 0.0251895029 29760.6554
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.048222 GB ] [ VIRT MEM : 39.764141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194628.147809 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41868955
.. >>>>> [ RES MEM : 34.048222 GB ] [ VIRT MEM : 39.764141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194628.270062 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41868955
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8617788091890932
Summary at N_det = 41922199
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.13295416
# PT2 -0.13869661 0.00027097
# rPT2 -0.13528932 0.00026431
#
# E+PT2 -263.27165077 0.00027097
# E+rPT2 -263.26824348 0.00026431
# ============ =============================
N_det = 41922199
N_states = 1
* State 1
< S^2 > = 1.045123865023050E-002
E = -263.132954161679
Variance = 0.810750012486853
PT norm = 0.158698473704224
PT2 = -0.138696605331094
rPT2 = -0.135289316095687
E+PT2 = -263.271650767010 +/- 2.709669065660649E-004
E+rPT2 = -263.268243477775 +/- 2.643101998522258E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.97898508320
Vee = 296.606885557109
Vecp = 0.000000000000000E+000
T = 263.157100987237
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1377 -263.31015708
-0.1389 -263.31953259
-0.1399 -263.32194186
-0.1410 -263.31934566
-0.1421 -263.32016075
-0.1442 -263.32615627
-0.1501 -263.32442335
=========== ===================
* Number of unique beta determinants 6630124
* Number of unique alpha determinants 6729871
.. >>>>> [ RES MEM : 44.678299 GB ] [ VIRT MEM : 62.943516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224747.629648 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83679396
* Number of threads for diagonalization 72
* Memory(Gb) 130.8571030199528
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1322471139 0.010895 0.136E-02
2 -263.1380557249 0.012096 0.876E-04
3 -263.1382430530 0.012217 0.155E-04

15652
pyrazine/cc-pvdz/slurm-490134.out
View File

File diff suppressed because it is too large Load Diff

671
pyridazine/cc-pvdz/pyridazine.fci.out
View File

@ -3594,3 +3594,674 @@ Iter Energy S^2 Residual
59 -263.5324573492 0.393E-03 0.8676671350 0.0261724850 2629.2250
60 -263.5324733833 0.387E-03 0.8679355299 0.0261701128 2642.2450
62 -263.5324347223 0.378E-03 0.8678227666 0.0261616808 2721.7860
65 -263.5323863915 0.377E-03 0.8676224563 0.0261511845 2755.0138
68 -263.5322351014 0.373E-03 0.8663754350 0.0261292147 2872.4152
71 -263.5319894116 0.393E-03 0.8648756521 0.0260880441 3008.8259
76 -263.5320851101 0.379E-03 0.8656047446 0.0261012592 3030.1919
77 -263.5321467294 0.379E-03 0.8661959967 0.0261059683 3041.7690
78 -263.5321526792 0.374E-03 0.8662653234 0.0261075761 3151.3909
81 -263.5321597876 0.362E-03 0.8665883356 0.0261029013 3183.3852
82 -263.5320874123 0.365E-03 0.8661373328 0.0260893080 3208.4510
83 -263.5321402228 0.351E-03 0.8659116487 0.0261181962 3256.5110
84 -263.5321858717 0.350E-03 0.8661165011 0.0261280128 3270.9000
86 -263.5321717634 0.342E-03 0.8657834549 0.0261322167 3313.3028
87 -263.5322327965 0.344E-03 0.8661142605 0.0261443113 3374.5819
89 -263.5321130667 0.347E-03 0.8652014773 0.0261285524 3395.4929
91 -263.5321045807 0.344E-03 0.8649097250 0.0261322996 3475.6085
93 -263.5320816182 0.337E-03 0.8649134544 0.0261244814 3546.3940
96 -263.5321372223 0.315E-03 0.8650002240 0.0261412906 3572.9254
97 -263.5321814351 0.314E-03 0.8651398523 0.0261533721 3591.9743
98 -263.5322257637 0.314E-03 0.8654726258 0.0261601684 3634.9480
100 -263.5322737413 0.310E-03 0.8658180936 0.0261660225 3664.6069
103 -263.5322410395 0.304E-03 0.8656614707 0.0261600235 3719.3259
104 -263.5322669991 0.302E-03 0.8658534453 0.0261622273 3740.8071
105 -263.5323421613 0.309E-03 0.8664316336 0.0261714146 3809.9017
109 -263.5322428691 0.309E-03 0.8656717710 0.0261586715 3813.4775
110 -263.5322504102 0.306E-03 0.8658041823 0.0261574035 3828.6010
111 -263.5321865632 0.300E-03 0.8656710167 0.0261385925 3885.3780
112 -263.5321550220 0.299E-03 0.8655909129 0.0261307022 3911.5870
113 -263.5321452995 0.297E-03 0.8655647436 0.0261276571 3930.4523
114 -263.5321623407 0.295E-03 0.8656397777 0.0261321750 4000.8029
117 -263.5320939913 0.293E-03 0.8650012228 0.0261246399 4015.4029
119 -263.5320776711 0.292E-03 0.8649107698 0.0261208742 4037.5379
120 -263.5320431598 0.291E-03 0.8646526508 0.0261159631 4101.8540
122 -263.5319954846 0.289E-03 0.8643419415 0.0261076151 4137.7502
123 -263.5319940450 0.287E-03 0.8643204545 0.0261068527 4157.9796
124 -263.5320032931 0.284E-03 0.8643729671 0.0261081497 4197.4595
125 -263.5320417175 0.285E-03 0.8645607620 0.0261157361 4243.2304
127 -263.5321019973 0.284E-03 0.8650793123 0.0261219857 4313.3228
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.046101 GB ] [ VIRT MEM : 11.797382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10729.702329 s ] [ CPU TIME: 759406.888732 s ] <<<<< ..
* Number of generators 2621409
.. >>>>> [ RES MEM : 7.046101 GB ] [ VIRT MEM : 11.797382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10729.708399 s ] [ CPU TIME: 759407.320518 s ] <<<<< ..
* Number of selectors 2621409
* 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 0.8360283874298394
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38764658
# PT2 -0.14445542 0.00028447
# rPT2 -0.14077802 0.00027723
#
# E+PT2 -263.53210200 0.00028447
# E+rPT2 -263.52842460 0.00027723
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.532299225364917E-003
E = -263.387646579435
Variance = 0.865079312292001
PT norm = 0.161622974019272
PT2 = -0.144455417829439
rPT2 = -0.140778016491435
E+PT2 = -263.532101997264 +/- 2.844743316786744E-004
E+rPT2 = -263.528424595926 +/- 2.772324690773129E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.28718107525
Vee = 295.637155729060
Vecp = 0.000000000000000E+000
T = 262.992085681702
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1416 -263.63330128
-0.1446 -263.58913966
-0.1549 -263.58033842
-0.1881 -263.56830737
-0.2420 -263.56560459
-0.3076 -263.56337456
-0.3716 -263.56387918
=========== ===================
* Number of unique beta determinants 638674
* Number of unique alpha determinants 670323
.. >>>>> [ RES MEM : 6.842831 GB ] [ VIRT MEM : 12.537216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11007.391755 s ] [ CPU TIME: 778833.776479 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) 8.933487758040428
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3876465806 0.003532 0.363E-03
2 -263.3892656910 0.003987 0.186E-04
3 -263.3892874201 0.004030 0.328E-05
4 -263.3892945856 0.004104 0.943E-06
5 -263.3892970052 0.004152 0.914E-07
6 -263.3892972417 0.004155 0.188E-07
7 -263.3892972854 0.004152 0.276E-08
8 -263.3892972922 0.004150 0.362E-09
9 -263.3892972930 0.004149 0.690E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.605396 GB ] [ VIRT MEM : 18.478584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13445.726151 s ] [ CPU TIME: 948871.481649 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.761616 GB ] [ VIRT MEM : 12.460991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13446.292935 s ] [ CPU TIME: 948876.942016 s ] <<<<< ..
* Energy of state 1 -263.3892972929782
* S^2 of state 1 0.4148884836511726E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.275173 GB ] [ VIRT MEM : 11.586540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13512.797363 s ] [ CPU TIME: 949738.665894 s ] <<<<< ..
* Number of generators 5242759
.. >>>>> [ RES MEM : 6.275173 GB ] [ VIRT MEM : 11.586540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13512.809549 s ] [ CPU TIME: 949739.542314 s ] <<<<< ..
* Number of selectors 5242759
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.3892972929782
.. >>>>> [ RES MEM : 7.253662 GB ] [ VIRT MEM : 12.568821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13516.541100 s ] [ CPU TIME: 949926.258512 s ] <<<<< ..
* Number of generators 5242759
.. >>>>> [ RES MEM : 7.253662 GB ] [ VIRT MEM : 12.568821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13516.552755 s ] [ CPU TIME: 949926.270078 s ] <<<<< ..
* Number of selectors 5242759
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 7467370
* Number of fragmented tasks 52544
* Number of threads for PT2 72
* Memory (Gb) 33.15245617154986
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5309494378 0.175E-02 0.8603047305 0.0253561127 721.9275
4 -263.5304732861 0.129E-02 0.8523857632 0.0253911587 851.3443
5 -263.5307668374 0.104E-02 0.8534129623 0.0254795027 1020.3296
6 -263.5311749708 0.942E-03 0.8574398472 0.0254518471 1107.5351
7 -263.5311207376 0.791E-03 0.8538433922 0.0255139044 1294.5851
8 -263.5317285923 0.969E-03 0.8591737144 0.0255902776 1393.1056
9 -263.5317610274 0.852E-03 0.8570510222 0.0256617707 1532.0505
10 -263.5319193467 0.776E-03 0.8571046772 0.0257133683 1616.7496
11 -263.5320640661 0.716E-03 0.8574286994 0.0257410405 1650.2665
12 -263.5318137577 0.700E-03 0.8552464706 0.0257052619 1827.1584
13 -263.5320310724 0.680E-03 0.8589869394 0.0256815432 1925.7534
14 -263.5321855546 0.648E-03 0.8589599530 0.0257387414 2062.6576
15 -263.5318199782 0.708E-03 0.8573926155 0.0256492892 2162.9481
16 -263.5318175376 0.662E-03 0.8564063752 0.0256797919 2175.0615
17 -263.5317533622 0.624E-03 0.8550837871 0.0257033557 2253.6423
18 -263.5317190902 0.550E-03 0.8554537221 0.0256872975 2468.8078
19 -263.5312611370 0.697E-03 0.8514666741 0.0256425326 2536.3664
20 -263.5311604272 0.669E-03 0.8506237349 0.0256318877 2608.8455
21 -263.5310923488 0.639E-03 0.8504938613 0.0256071375 2638.7687
22 -263.5307903331 0.682E-03 0.8480959432 0.0255691847 2875.2964
24 -263.5307696506 0.624E-03 0.8487882587 0.0255484298 2995.8545
25 -263.5307106556 0.602E-03 0.8479451626 0.0255470309 3088.9245
26 -263.5307398146 0.578E-03 0.8478744986 0.0255584272 3168.1031
27 -263.5308184259 0.562E-03 0.8486203067 0.0255653019 3273.0040
28 -263.5310096210 0.575E-03 0.8501472837 0.0255882846 3453.6948
29 -263.5310782931 0.536E-03 0.8498984646 0.0256184144 3519.6769
30 -263.5312264072 0.539E-03 0.8512002852 0.0256353456 3649.5334
31 -263.5312579900 0.522E-03 0.8517936548 0.0256348986 3690.1175
32 -263.5314104466 0.528E-03 0.8530117593 0.0256549666 3801.0234
33 -263.5315508411 0.531E-03 0.8539095927 0.0256775581 3927.1165
34 -263.5315175200 0.516E-03 0.8537510894 0.0256710259 4057.2336
35 -263.5316900949 0.531E-03 0.8542964110 0.0257128934 4156.0169
36 -263.5315982103 0.524E-03 0.8533964945 0.0257043719 4258.2104
37 -263.5315004031 0.519E-03 0.8523920708 0.0256952207 4312.4945
39 -263.5316905915 0.512E-03 0.8534130013 0.0257314677 4427.3012
40 -263.5316690008 0.496E-03 0.8534236447 0.0257216609 4500.3745
41 -263.5316906041 0.484E-03 0.8541671851 0.0257097856 4590.5175
42 -263.5316722552 0.473E-03 0.8543264867 0.0257002596 4700.4017
43 -263.5317158928 0.464E-03 0.8546101114 0.0257052978 4867.1785
45 -263.5317837182 0.446E-03 0.8551692931 0.0257118088 4944.9185
46 -263.5317645732 0.436E-03 0.8552575794 0.0257051456 4948.6228
47 -263.5317011301 0.431E-03 0.8546675954 0.0257014726 5119.5087
48 -263.5317861808 0.431E-03 0.8548643736 0.0257221442 5207.5328
49 -263.5318027108 0.422E-03 0.8549067923 0.0257328030 5251.8619
50 -263.5320031932 0.403E-03 0.8560524673 0.0257665752 5377.6304
51 -263.5320420147 0.397E-03 0.8564221105 0.0257718725 5438.3645
52 -263.5321216197 0.397E-03 0.8570643360 0.0257820127 5532.7415
53 -263.5321094782 0.390E-03 0.8568952366 0.0257803239 5595.1375
54 -263.5321531169 0.385E-03 0.8571425689 0.0257871502 5641.3928
55 -263.5321308061 0.379E-03 0.8568778976 0.0257860792 5711.4576
56 -263.5321059881 0.373E-03 0.8566664645 0.0257821582 5758.3099
58 -263.5320728393 0.369E-03 0.8568465480 0.0257682002 5847.1866
59 -263.5320592164 0.363E-03 0.8569031775 0.0257614226 5859.5159
60 -263.5321141501 0.361E-03 0.8572955174 0.0257716720 5949.1814
61 -263.5320132476 0.369E-03 0.8567283625 0.0257515820 5995.5326
62 -263.5320515620 0.365E-03 0.8568235945 0.0257623919 6025.5066
63 -263.5320889737 0.354E-03 0.8568138601 0.0257750995 6179.2712
67 -263.5320433796 0.355E-03 0.8562904530 0.0257729016 6252.5845
68 -263.5320354885 0.350E-03 0.8560981546 0.0257761554 6280.3155
69 -263.5320032208 0.347E-03 0.8555896631 0.0257777168 6417.4305
71 -263.5319377261 0.344E-03 0.8550672220 0.0257716192 6520.2445
72 -263.5319459050 0.339E-03 0.8553171992 0.0257685232 6557.6846
73 -263.5319506546 0.334E-03 0.8555701731 0.0257622494 6568.8945
74 -263.5319681428 0.330E-03 0.8555643596 0.0257685509 6743.2905
76 -263.5319895240 0.326E-03 0.8555184838 0.0257774622 6758.7255
77 -263.5319398333 0.325E-03 0.8550692202 0.0257715996 6885.2572
78 -263.5320628494 0.324E-03 0.8555647577 0.0257985217 7002.8797
80 -263.5320101539 0.320E-03 0.8551878933 0.0257921342 7084.8835
81 -263.5319856800 0.317E-03 0.8552276275 0.0257825085 7170.0485
82 -263.5319396736 0.317E-03 0.8550522844 0.0257744829 7187.5078
83 -263.5318981055 0.316E-03 0.8547885201 0.0257670792 7226.0885
84 -263.5319897741 0.325E-03 0.8555512760 0.0257767132 7361.0125
86 -263.5320166254 0.318E-03 0.8559758504 0.0257739029 7475.5596
87 -263.5320606425 0.318E-03 0.8560533143 0.0257854503 7540.7305
88 -263.5320910870 0.315E-03 0.8563931630 0.0257855875 7560.0915
89 -263.5321157056 0.313E-03 0.8566593019 0.0257858810 7639.0516
91 -263.5321696807 0.313E-03 0.8567914454 0.0258008297 7756.8149
92 -263.5320988314 0.303E-03 0.8564803990 0.0257818562 7827.2645
93 -263.5320286670 0.308E-03 0.8561018911 0.0257681758 7860.3970
95 -263.5319828359 0.303E-03 0.8556761677 0.0257638022 7896.3855
96 -263.5319944824 0.300E-03 0.8555357036 0.0257705862 7932.8444
97 -263.5319614981 0.299E-03 0.8552774798 0.0257668492 8128.9885
98 -263.5319803239 0.296E-03 0.8552582371 0.0257729716 8169.8732
101 -263.5319808111 0.292E-03 0.8551904801 0.0257744623 8179.9315
103 -263.5319324579 0.288E-03 0.8548854144 0.0257665200 8300.5178
104 -263.5319300048 0.285E-03 0.8547931158 0.0257679144 8404.8735
105 -263.5319743132 0.286E-03 0.8550561003 0.0257769199 8497.5575
106 -263.5319435869 0.285E-03 0.8547710711 0.0257737118 8525.6335
107 -263.5319653694 0.283E-03 0.8548882376 0.0257791172 8549.8957
109 -263.5319692015 0.273E-03 0.8548610812 0.0257818997 8582.2754
110 -263.5319294931 0.274E-03 0.8545858883 0.0257760189 8593.8729
111 -263.5319460375 0.272E-03 0.8546210705 0.0257808742 8682.6052
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.188770 GB ] [ VIRT MEM : 13.813789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22222.913470 s ] [ CPU TIME: 1570985.846968 s ] <<<<< ..
* Number of generators 5242759
.. >>>>> [ RES MEM : 9.188770 GB ] [ VIRT MEM : 13.813789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22222.925021 s ] [ CPU TIME: 1570985.858431 s ] <<<<< ..
* Number of selectors 5242759
* 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 0.8380132748460173
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38929729
# PT2 -0.14264874 0.00027183
# rPT2 -0.13906356 0.00026500
#
# E+PT2 -263.53194604 0.00027183
# E+rPT2 -263.52836086 0.00026500
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.148884836511726E-003
E = -263.389297292978
Variance = 0.854621070481736
PT norm = 0.160564236837445
PT2 = -0.142648744554394
rPT2 = -0.139063564304055
E+PT2 = -263.531946037533 +/- 2.718294206658072E-004
E+rPT2 = -263.528360857282 +/- 2.649975521241215E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.28950404136
Vee = 295.634060476211
Vecp = 0.000000000000000E+000
T = 262.995853187112
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1408 -263.52319085
-0.1416 -263.55328646
-0.1446 -263.57404765
-0.1549 -263.57790700
-0.1881 -263.56826817
-0.2420 -263.56571080
-0.3076 -263.56356443
=========== ===================
* Number of unique beta determinants 1152883
* Number of unique alpha determinants 1183799
.. >>>>> [ RES MEM : 9.105297 GB ] [ VIRT MEM : 15.746979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23056.464000 s ] [ CPU TIME: 1628944.264598 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) 17.40350055694580
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3892972931 0.004149 0.308E-03
2 -263.3907390730 0.004646 0.100E-04
3 -263.3907517816 0.004654 0.186E-05
4 -263.3907550752 0.004675 0.404E-06
5 -263.3907564499 0.004686 0.114E-06
6 -263.3907566762 0.004679 0.116E-07
7 -263.3907567030 0.004675 0.159E-08
8 -263.3907567066 0.004675 0.166E-09
9 -263.3907567070 0.004675 0.161E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.600178 GB ] [ VIRT MEM : 28.592239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30441.464440 s ] [ CPU TIME: 2143267.167126 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.912796 GB ] [ VIRT MEM : 16.559021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30442.448206 s ] [ CPU TIME: 2143273.933618 s ] <<<<< ..
* Energy of state 1 -263.3907567069685
* S^2 of state 1 0.4674660877864677E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.912800 GB ] [ VIRT MEM : 14.550938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30581.189654 s ] [ CPU TIME: 2144971.795300 s ] <<<<< ..
* Number of generators 10485472
.. >>>>> [ RES MEM : 8.912800 GB ] [ VIRT MEM : 14.550938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30581.213514 s ] [ CPU TIME: 2144973.509143 s ] <<<<< ..
* Number of selectors 10485472
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.3907567069685
.. >>>>> [ RES MEM : 9.968639 GB ] [ VIRT MEM : 15.608883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30589.059114 s ] [ CPU TIME: 2145379.363579 s ] <<<<< ..
* Number of generators 10485472
.. >>>>> [ RES MEM : 9.968639 GB ] [ VIRT MEM : 15.608883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30589.082273 s ] [ CPU TIME: 2145379.386624 s ] <<<<< ..
* Number of selectors 10485472
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 13831477
* Number of fragmented tasks 52911
* Number of threads for PT2 72
* Memory (Gb) 32.91650665342808
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5302299739 0.482E-02 0.8464747776 0.0248474520 1498.7465
4 -263.5302796226 0.323E-02 0.8415174384 0.0250080397 1729.0844
5 -263.5304009931 0.245E-02 0.8355879728 0.0252573131 2091.3585
6 -263.5300049042 0.201E-02 0.8337801228 0.0251527544 2430.2352
7 -263.5308768971 0.192E-02 0.8410430720 0.0252301454 2705.1356
8 -263.5312459198 0.168E-02 0.8474967755 0.0252144601 2945.2360
9 -263.5309283813 0.151E-02 0.8446291678 0.0251850379 3241.1638
10 -263.5308998125 0.135E-02 0.8433635165 0.0252063896 3413.7408
11 -263.5306001935 0.126E-02 0.8407492344 0.0251764297 3649.7652
12 -263.5310485821 0.123E-02 0.8442646884 0.0252219605 4009.4345
13 -263.5314107072 0.119E-02 0.8475158374 0.0252724877 4179.7760
14 -263.5316221933 0.112E-02 0.8478747349 0.0253417665 4462.5338
15 -263.5318931549 0.108E-02 0.8496044842 0.0253877335 4766.5259
16 -263.5320650598 0.102E-02 0.8508298309 0.0254130900 4815.1529
17 -263.5320963566 0.959E-03 0.8504727295 0.0254353771 4988.9108
18 -263.5319198700 0.100E-02 0.8490405032 0.0254167378 5261.4669
19 -263.5321144077 0.968E-03 0.8510504980 0.0254236500 5591.5030
20 -263.5320444602 0.921E-03 0.8510109324 0.0254084295 5797.0189
21 -263.5317637593 0.920E-03 0.8491226741 0.0253684351 5879.8269
22 -263.5318844033 0.885E-03 0.8500367551 0.0253890213 6176.0428
23 -263.5318229512 0.848E-03 0.8494064679 0.0253872830 6351.4269
24 -263.5320197153 0.835E-03 0.8511085954 0.0254025447 6608.9929
25 -263.5318766757 0.814E-03 0.8504159028 0.0253748666 6767.9828
26 -263.5316404322 0.817E-03 0.8489995800 0.0253322682 6907.1480
27 -263.5318140502 0.805E-03 0.8499337360 0.0253624946 7197.9523
28 -263.5320025856 0.799E-03 0.8507886221 0.0253969543 7379.2438
29 -263.5319964319 0.770E-03 0.8503783512 0.0254025749 7708.7542
30 -263.5320036954 0.781E-03 0.8513233025 0.0253746966 8042.8114
31 -263.5318951867 0.763E-03 0.8509368880 0.0253492181 8176.8751
32 -263.5318643479 0.739E-03 0.8508817138 0.0253397409 8479.1892
33 -263.5319521325 0.722E-03 0.8514092672 0.0253554211 8638.1373
34 -263.5319109120 0.701E-03 0.8512790199 0.0253448500 8828.5261
35 -263.5320219447 0.690E-03 0.8515076916 0.0253794484 9029.6660
36 -263.5320651537 0.672E-03 0.8516921092 0.0253907887 9293.2169
37 -263.5321990505 0.667E-03 0.8534188962 0.0253910503 9363.2350
38 -263.5323896537 0.677E-03 0.8546519929 0.0254199078 9635.7674
39 -263.5324013710 0.659E-03 0.8548300562 0.0254193059 9739.7725
40 -263.5324589092 0.645E-03 0.8550471596 0.0254306301 9896.3744
41 -263.5322975280 0.632E-03 0.8541176875 0.0254010702 10153.1595
42 -263.5320895891 0.651E-03 0.8522455172 0.0253801509 10373.3255
43 -263.5319972987 0.643E-03 0.8516542134 0.0253634820 10644.5564
44 -263.5319369969 0.631E-03 0.8510903903 0.0253551153 10699.7654
45 -263.5319073752 0.617E-03 0.8505313728 0.0253589231 11012.6797
47 -263.5316004255 0.629E-03 0.8484930160 0.0253101477 11226.0515
48 -263.5316285142 0.616E-03 0.8482075859 0.0253251810 11404.4358
49 -263.5319244121 0.621E-03 0.8494644712 0.0253942159 11546.1828
50 -263.5318808628 0.610E-03 0.8493913705 0.0253806310 11781.8953
51 -263.5317076652 0.623E-03 0.8481155805 0.0253553183 11934.4140
52 -263.5316925084 0.611E-03 0.8483511803 0.0253464624 12170.9158
54 -263.5317344417 0.589E-03 0.8487347881 0.0253482827 12409.6319
55 -263.5316628822 0.583E-03 0.8481914529 0.0253385024 12591.7173
56 -263.5317096505 0.574E-03 0.8484943358 0.0253434873 12739.2740
58 -263.5318652580 0.586E-03 0.8497514723 0.0253597083 12920.0579
60 -263.5318611517 0.567E-03 0.8496376447 0.0253636212 13109.0050
61 -263.5318817509 0.558E-03 0.8497712869 0.0253688572 13117.2993
62 -263.5319494023 0.553E-03 0.8500602672 0.0253830204 13318.8308
63 -263.5321426672 0.552E-03 0.8509380401 0.0254304754 13523.3222
64 -263.5321688805 0.544E-03 0.8510133439 0.0254361743 13563.5007
67 -263.5321181579 0.525E-03 0.8505415765 0.0254292590 13732.3466
68 -263.5321078951 0.517E-03 0.8503909749 0.0254301474 13857.6423
69 -263.5321794911 0.514E-03 0.8505878943 0.0254468929 14068.2808
70 -263.5322084770 0.508E-03 0.8509358910 0.0254467366 14177.0898
71 -263.5321362387 0.506E-03 0.8503375008 0.0254396381 14365.8199
72 -263.5322091119 0.485E-03 0.8503117227 0.0254679926 14458.6853
73 -263.5321759307 0.480E-03 0.8503605858 0.0254561508 14515.9978
74 -263.5321676773 0.473E-03 0.8502437960 0.0254567043 14773.2098
75 -263.5321579842 0.467E-03 0.8503691582 0.0254504028 14782.7307
76 -263.5322198754 0.465E-03 0.8506926179 0.0254626185 14901.5184
77 -263.5321963573 0.460E-03 0.8504060159 0.0254621487 15159.6396
78 -263.5323198355 0.470E-03 0.8510804693 0.0254848293 15386.6152
80 -263.5323543172 0.463E-03 0.8513565418 0.0254896705 15550.8444
81 -263.5323327520 0.457E-03 0.8512727188 0.0254854757 15681.2519
82 -263.5322872603 0.454E-03 0.8509100764 0.0254795221 15812.3896
83 -263.5323528203 0.453E-03 0.8516521842 0.0254826590 15849.1448
84 -263.5323215253 0.449E-03 0.8514247135 0.0254766418 15994.6613
85 -263.5322940810 0.445E-03 0.8512146574 0.0254725606 16136.9560
86 -263.5323695843 0.446E-03 0.8518516580 0.0254826868 16423.8631
87 -263.5325039792 0.437E-03 0.8524730953 0.0255139605 16524.6515
88 -263.5324672418 0.433E-03 0.8521940639 0.0255095964 16548.6980
89 -263.5325487273 0.436E-03 0.8526581920 0.0255240138 16604.9693
90 -263.5325666810 0.432E-03 0.8528188366 0.0255265933 16797.7210
91 -263.5325552802 0.427E-03 0.8526991412 0.0255246930 16967.0280
92 -263.5324805464 0.429E-03 0.8520837498 0.0255160947 17091.7254
93 -263.5325010128 0.425E-03 0.8522534900 0.0255181200 17218.9959
94 -263.5324716456 0.421E-03 0.8520128012 0.0255143808 17235.9378
95 -263.5324968323 0.418E-03 0.8522039788 0.0255176185 17295.5829
96 -263.5324455640 0.416E-03 0.8517432463 0.0255120609 17401.8800
97 -263.5324258363 0.413E-03 0.8515184316 0.0255122454 17646.9191
98 -263.5323920565 0.410E-03 0.8512171860 0.0255081681 17726.4249
100 -263.5323907459 0.402E-03 0.8514446334 0.0255018241 17811.1412
103 -263.5323744005 0.391E-03 0.8512405692 0.0255055568 18095.5158
104 -263.5323538659 0.388E-03 0.8512457052 0.0254986370 18335.5417
105 -263.5324479752 0.384E-03 0.8516596680 0.0255193029 18487.1956
106 -263.5324107474 0.382E-03 0.8513985848 0.0255133132 18492.5952
107 -263.5324192505 0.378E-03 0.8512876888 0.0255192214 18582.0522
109 -263.5325248475 0.379E-03 0.8519663848 0.0255365413 18734.6539
111 -263.5324751643 0.376E-03 0.8515700429 0.0255305203 18975.6338
113 -263.5324330942 0.371E-03 0.8512920843 0.0255243196 19147.4454
114 -263.5324436108 0.367E-03 0.8513556700 0.0255263606 19224.3813
115 -263.5324412632 0.364E-03 0.8512770194 0.0255278391 19406.6378
118 -263.5324033154 0.356E-03 0.8510729737 0.0255198080 19477.5909
119 -263.5324044698 0.353E-03 0.8510637490 0.0255196509 19519.4259
120 -263.5323876589 0.350E-03 0.8508189044 0.0255201901 19753.1305
121 -263.5324977874 0.338E-03 0.8514830823 0.0255406742 19810.8382
122 -263.5324874082 0.336E-03 0.8513739598 0.0255409054 19902.3398
123 -263.5325191396 0.334E-03 0.8515355259 0.0255461679 20112.1400
124 -263.5325034191 0.332E-03 0.8513704750 0.0255452445 20377.8239
125 -263.5325063320 0.329E-03 0.8513488760 0.0255467508 20498.2849
126 -263.5325026327 0.327E-03 0.8512758372 0.0255471640 20618.4539
127 -263.5324708880 0.326E-03 0.8510125786 0.0255441085 20673.3091
128 -263.5324249331 0.326E-03 0.8505466581 0.0255405481 20898.4558
129 -263.5324005745 0.325E-03 0.8502519656 0.0255404544 20955.3099
131 -263.5323523442 0.322E-03 0.8499033922 0.0255328448 21041.2929
132 -263.5323865226 0.321E-03 0.8502155315 0.0255369329 21218.4179
134 -263.5323527893 0.317E-03 0.8500054467 0.0255324232 21274.8781
135 -263.5323524071 0.315E-03 0.8499504308 0.0255335132 21329.6748
136 -263.5323318924 0.313E-03 0.8498154862 0.0255293806 21471.1298
137 -263.5322908337 0.314E-03 0.8494627008 0.0255247518 21677.2064
138 -263.5321837765 0.311E-03 0.8489569637 0.0254998643 21848.5398
141 -263.5322379199 0.316E-03 0.8494022602 0.0255063347 21976.2848
142 -263.5322335224 0.313E-03 0.8493554106 0.0255065270 22144.8322
143 -263.5322118140 0.312E-03 0.8491449282 0.0255055624 22267.3338
144 -263.5322105224 0.310E-03 0.8491438885 0.0255047270 22406.4417
145 -263.5321900414 0.308E-03 0.8489353923 0.0255022406 22416.8265
146 -263.5321656801 0.307E-03 0.8487554572 0.0254992251 22534.0618
147 -263.5321933620 0.306E-03 0.8490825733 0.0255003968 22784.0629
149 -263.5322018720 0.304E-03 0.8492554782 0.0254988907 22840.5004
150 -263.5321954435 0.302E-03 0.8493054472 0.0254956308 22951.8429
151 -263.5322047943 0.300E-03 0.8493632927 0.0254972025 23044.0973
152 -263.5322306301 0.290E-03 0.8494325864 0.0255038545 23141.6897
153 -263.5322564606 0.289E-03 0.8495917934 0.0255078525 23282.6498
154 -263.5322493928 0.287E-03 0.8496409459 0.0255054671 23500.5675
155 -263.5322700166 0.286E-03 0.8497556266 0.0255098069 23681.5414
156 -263.5322601687 0.285E-03 0.8497912784 0.0255058697 23750.4022
157 -263.5323134773 0.288E-03 0.8501055846 0.0255150032 23936.5971
158 -263.5323095749 0.286E-03 0.8500502316 0.0255151775 23942.2221
159 -263.5323542991 0.288E-03 0.8503480290 0.0255228402 24070.4071
160 -263.5323003831 0.291E-03 0.8499063178 0.0255162568 24172.1548
161 -263.5323227060 0.290E-03 0.8499105649 0.0255233528 24197.8329
162 -263.5323251046 0.288E-03 0.8499381719 0.0255231313 24251.9389
163 -263.5323900046 0.294E-03 0.8504363747 0.0255316567 24484.1432
165 -263.5323783374 0.290E-03 0.8504077027 0.0255291198 24622.5388
168 -263.5323894768 0.286E-03 0.8505533059 0.0255302411 24728.3824
169 -263.5323872856 0.284E-03 0.8505071029 0.0255310061 24892.4318
170 -263.5323851433 0.283E-03 0.8504660578 0.0255305617 25026.4908
171 -263.5323801576 0.281E-03 0.8503784084 0.0255310381 25125.4555
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.383564 GB ] [ VIRT MEM : 17.295609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55755.741229 s ] [ CPU TIME: 3934444.295573 s ] <<<<< ..
* Number of generators 10485472
.. >>>>> [ RES MEM : 12.383564 GB ] [ VIRT MEM : 17.295609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55755.763636 s ] [ CPU TIME: 3934444.317495 s ] <<<<< ..
* Number of selectors 10485472
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39075671
# PT2 -0.14162345 0.00028090
# rPT2 -0.13809767 0.00027391
#
# E+PT2 -263.53238016 0.00028090
# E+rPT2 -263.52885438 0.00027391
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.674660877864677E-003
E = -263.390756706969
Variance = 0.850378408365922
PT norm = 0.159784348769624
PT2 = -0.141623450659060
rPT2 = -0.138097673688966
E+PT2 = -263.532380157628 +/- 2.809011168647108E-004
E+rPT2 = -263.528854380657 +/- 2.739079622416131E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293085054
Ven = -1030.29225973942
Vee = 295.631747455478
Vecp = 0.000000000000000E+000
T = 262.999462491915
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1391 -263.59941561
-0.1408 -263.54769095
-0.1416 -263.56090269
-0.1446 -263.57278127
-0.1549 -263.57723895
-0.1881 -263.56846822
-0.2420 -263.56590229
=========== ===================
Wall time: 15:29:48

233
pyridazine/cc-pvdz/pyridazine.natorb.out Normal file
View File

@ -0,0 +1,233 @@
Date: 06/11/2020 00:11:09
===============
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: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041256 s ] [ CPU TIME: 0.019568 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042845 s ] [ CPU TIME: 0.020089 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072318 s ] [ CPU TIME: 0.020884 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072908 s ] [ CPU TIME: 0.021290 s ] <<<<< ..
* mo_num 104
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.281496 s ] [ CPU TIME: 3.365470 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.311523 s ] [ CPU TIME: 5.147618 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 1152883
* Number of unique alpha determinants 1183799
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.215717 GB ] [ VIRT MEM : 7.177837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.694821 s ] [ CPU TIME: 3511.686512 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 : 2.215866 GB ] [ VIRT MEM : 7.177837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.698893 s ] [ CPU TIME: 3511.977013 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 1.9890423034 13.9890423034
8 1.9868705722 15.9759128756
9 1.9862726396 17.9621855151
10 1.9823962657 19.9445817809
11 1.9821513098 21.9267330907
12 1.9809594548 23.9076925455
13 1.9788918080 25.8865843535
14 1.9773992991 27.8639836526
15 1.9773528458 29.8413364984
16 1.9751264842 31.8164629826
17 1.9727390319 33.7892020145
18 1.9717705635 35.7609725780
19 1.9694972026 37.7304697806
20 1.9428675550 39.6733373357
21 1.9339943309 41.6073316665
22 0.0622364438 41.6695681103
23 0.0442929943 41.7138611046
24 0.0212152855 41.7350763900
25 0.0202972651 41.7553736551
26 0.0166908577 41.7720645129
27 0.0165862619 41.7886507748
28 0.0141579895 41.8028087643
29 0.0126278443 41.8154366086
30 0.0121863088 41.8276229174
31 0.0106204452 41.8382433626
32 0.0102114586 41.8484548212
33 0.0100418933 41.8584967146
34 0.0088143327 41.8673110473
35 0.0075169373 41.8748279846
36 0.0064580248 41.8812860094
37 0.0062759637 41.8875619730
38 0.0060765004 41.8936384735
39 0.0050816483 41.8987201217
40 0.0050403581 41.9037604798
41 0.0050012286 41.9087617084
42 0.0046727391 41.9134344475
43 0.0046069200 41.9180413675
44 0.0044905951 41.9225319627
45 0.0044590911 41.9269910538
46 0.0041199647 41.9311110184
47 0.0039779579 41.9350889763
48 0.0039009900 41.9389899663
49 0.0036987970 41.9426887633
50 0.0034849986 41.9461737618
51 0.0034604155 41.9496341773
52 0.0031467609 41.9527809382
53 0.0031148297 41.9558957680
54 0.0027772340 41.9586730020
55 0.0024617736 41.9611347756
56 0.0023165363 41.9634513119
57 0.0020459392 41.9654972511
58 0.0020373326 41.9675345837
59 0.0019967362 41.9695313199
60 0.0019427454 41.9714740654
61 0.0019315817 41.9734056471
62 0.0017696412 41.9751752883
63 0.0015459975 41.9767212858
64 0.0015202019 41.9782414878
65 0.0013647140 41.9796062017
66 0.0012714438 41.9808776456
67 0.0012506603 41.9821283058
68 0.0011647791 41.9832930850
69 0.0010957657 41.9843888507
70 0.0010582201 41.9854470708
71 0.0009745203 41.9864215911
72 0.0009486031 41.9873701942
73 0.0008914205 41.9882616147
74 0.0008858557 41.9891474704
75 0.0008023321 41.9899498025
76 0.0007630883 41.9907128907
77 0.0007539298 41.9914668206
78 0.0006961186 41.9921629391
79 0.0006853795 41.9928483187
80 0.0006055047 41.9934538234
81 0.0005918056 41.9940456289
82 0.0005293461 41.9945749750
83 0.0005123383 41.9950873133
84 0.0004787026 41.9955660159
85 0.0004322247 41.9959982406
86 0.0004120504 41.9964102910
87 0.0003984226 41.9968087136
88 0.0003978102 41.9972065239
89 0.0003350786 41.9975416025
90 0.0003103822 41.9978519847
91 0.0003078800 41.9981598647
92 0.0002553846 41.9984152493
93 0.0002541398 41.9986693891
94 0.0002055178 41.9988749069
95 0.0001649786 41.9990398856
96 0.0001645211 41.9992044067
97 0.0001346337 41.9993390404
98 0.0001266157 41.9994656561
99 0.0001130907 41.9995787468
100 0.0001042762 41.9996830230
101 0.0001013895 41.9997844125
102 0.0000920724 41.9998764849
103 0.0000790585 41.9999555434
104 0.0000444566 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.219719 GB ] [ VIRT MEM : 7.268013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.728946 s ] [ CPU TIME: 3514.103637 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.219936 GB ] [ VIRT MEM : 7.268013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.730013 s ] [ CPU TIME: 3514.179141 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:27

4607
pyridazine/cc-pvdz/pyridazine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

19584
pyridazine/cc-pvdz/slurm-490138.out
View File

File diff suppressed because it is too large Load Diff

5
pyridine/cc-pvdz/pyridine.fc.out Normal file
View File

@ -0,0 +1,5 @@
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, 105, 106, 107, 108, 109)
Virtual
Deleted

4316
pyridine/cc-pvdz/pyridine.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

240
pyridine/cc-pvdz/pyridine.natorb.out Normal file
View File

@ -0,0 +1,240 @@
Date: 08/11/2020 09:18:22
===============
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 : pyridine
Task server running : tcp://172.28.1.106:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031131 s ] [ CPU TIME: 0.020392 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032804 s ] [ CPU TIME: 0.020932 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042955 s ] [ CPU TIME: 0.021783 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043584 s ] [ CPU TIME: 0.022212 s ] <<<<< ..
* mo_num 109
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193286 s ] [ CPU TIME: 7.750926 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.214405 s ] [ CPU TIME: 9.205536 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 1148801
* Number of unique alpha determinants 1199136
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.220573 GB ] [ VIRT MEM : 7.189819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.740402 s ] [ CPU TIME: 3466.013477 s ] <<<<< ..
* Number of active MOs 103
* 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
103 104 105 106 107 108
109
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
.. >>>>> [ RES MEM : 2.220821 GB ] [ VIRT MEM : 7.189819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.742085 s ] [ CPU TIME: 3466.134518 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 1.9886932681 13.9886932681
8 1.9865970204 15.9752902885
9 1.9857981226 17.9610884111
10 1.9820891142 19.9431775254
11 1.9819034854 21.9250810108
12 1.9805160624 23.9055970732
13 1.9789719133 25.8845689865
14 1.9772316920 27.8618006785
15 1.9770589663 29.8388596448
16 1.9749406079 31.8138002527
17 1.9738303755 33.7876306282
18 1.9732687889 35.7608994172
19 1.9703539808 37.7312533980
20 1.9431318488 39.6743852468
21 1.9377579522 41.6121431989
22 0.0555776344 41.6677208333
23 0.0441250941 41.7118459274
24 0.0198906363 41.7317365637
25 0.0168067621 41.7485433257
26 0.0160212546 41.7645645804
27 0.0142571920 41.7788217724
28 0.0141700306 41.7929918030
29 0.0129336317 41.8059254347
30 0.0123759416 41.8183013763
31 0.0107643940 41.8290657704
32 0.0104303597 41.8394961301
33 0.0101626979 41.8496588280
34 0.0100622904 41.8597211183
35 0.0088742770 41.8685953954
36 0.0070987006 41.8756940960
37 0.0064131539 41.8821072499
38 0.0063325727 41.8884398226
39 0.0052292683 41.8936690909
40 0.0051762747 41.8988453656
41 0.0050706450 41.9039160107
42 0.0049646662 41.9088806769
43 0.0047673284 41.9136480053
44 0.0045612739 41.9182092792
45 0.0045356568 41.9227449361
46 0.0044666467 41.9272115828
47 0.0044478819 41.9316594647
48 0.0041007246 41.9357601893
49 0.0037202220 41.9394804113
50 0.0037005850 41.9431809963
51 0.0034458822 41.9466268784
52 0.0032108638 41.9498377423
53 0.0031704170 41.9530081592
54 0.0027616441 41.9557698033
55 0.0024639463 41.9582337496
56 0.0024189844 41.9606527340
57 0.0021331807 41.9627859147
58 0.0021016248 41.9648875395
59 0.0020874566 41.9669749961
60 0.0020073375 41.9689823336
61 0.0019536971 41.9709360307
62 0.0018302747 41.9727663054
63 0.0016287611 41.9743950666
64 0.0015498234 41.9759448900
65 0.0014312726 41.9773761625
66 0.0012539145 41.9786300770
67 0.0012503020 41.9798803790
68 0.0012073728 41.9810877518
69 0.0011240206 41.9822117723
70 0.0010396421 41.9832514144
71 0.0010224981 41.9842739125
72 0.0009920823 41.9852659948
73 0.0009037088 41.9861697036
74 0.0008799148 41.9870496184
75 0.0008222494 41.9878718678
76 0.0008075281 41.9886793959
77 0.0007683358 41.9894477317
78 0.0007131168 41.9901608484
79 0.0006974720 41.9908583204
80 0.0006841278 41.9915424483
81 0.0006258114 41.9921682596
82 0.0005844949 41.9927527545
83 0.0005790270 41.9933317815
84 0.0005256374 41.9938574189
85 0.0004997455 41.9943571644
86 0.0004935186 41.9948506831
87 0.0004331508 41.9952838339
88 0.0004102320 41.9956940659
89 0.0004079810 41.9961020470
90 0.0004003687 41.9965024157
91 0.0003932076 41.9968956233
92 0.0003373083 41.9972329315
93 0.0003193542 41.9975522857
94 0.0003008719 41.9978531576
95 0.0002816449 41.9981348025
96 0.0002489761 41.9983837786
97 0.0002173121 41.9986010907
98 0.0002072008 41.9988082915
99 0.0001602845 41.9989685761
100 0.0001421619 41.9991107380
101 0.0001250366 41.9992357746
102 0.0001245411 41.9993603157
103 0.0001209028 41.9994812185
104 0.0001100323 41.9995912508
105 0.0001014843 41.9996927351
106 0.0000925504 41.9997852855
107 0.0000899994 41.9998752849
108 0.0000689420 41.9999442269
109 0.0000557731 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.226627 GB ] [ VIRT MEM : 7.280018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.777698 s ] [ CPU TIME: 3468.655957 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.226627 GB ] [ VIRT MEM : 7.280018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.778830 s ] [ CPU TIME: 3468.736379 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:20

3697
pyridine/cc-pvdz/pyridine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

367
pyridine/cc-pvdz/pyridine.scf.out Normal file
View File

@ -0,0 +1,367 @@
Date: 07/11/2020 16:36:27
===============
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 : pyridine
Task server running : tcp://172.28.1.106:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057356 s ] [ CPU TIME: 0.038356 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075827 s ] [ CPU TIME: 0.039487 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085834 s ] [ CPU TIME: 0.040417 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097709 s ] [ CPU TIME: 0.041592 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098377 s ] [ CPU TIME: 0.042035 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118866 s ] [ CPU TIME: 0.119356 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169180 s ] [ CPU TIME: 2.646338 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011116 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173735 s ] [ CPU TIME: 2.899237 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011127 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.177212 s ] [ CPU TIME: 3.115880 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181958 s ] [ CPU TIME: 3.424425 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.192235 s ] [ CPU TIME: 4.116697 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.196090 s ] [ CPU TIME: 4.375641 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199670 s ] [ CPU TIME: 4.618673 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202505 s ] [ CPU TIME: 4.810199 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011326 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207573 s ] [ CPU TIME: 5.157847 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011539 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216065 s ] [ CPU TIME: 5.738441 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011784 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.217785 s ] [ CPU TIME: 5.857504 s ] <<<<< ..
* mo_num 109
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.303337 s ] [ CPU TIME: 11.782382 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304140 s ] [ CPU TIME: 11.839218 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.304973 s ] [ CPU TIME: 11.897844 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329905 s ] [ CPU TIME: 13.638812 s ] <<<<< ..
AO map initialized : 22247785
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017246 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.333004 s ] [ CPU TIME: 13.855024 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017246 GB ] [ VIRT MEM : 4.950661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.333959 s ] [ CPU TIME: 13.921637 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 137.213602066040 MB
Number of AO integrals : 11653582
cpu time : 405.540702000000 s
wall time : 6.49633693695068 s ( x 62.4260573205978 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.185471 GB ] [ VIRT MEM : 5.331108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.879195 s ] [ CPU TIME: 422.935156 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.189640 GB ] [ VIRT MEM : 5.437916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.885070 s ] [ CPU TIME: 423.348220 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.189640 GB ] [ VIRT MEM : 5.437916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.885556 s ] [ CPU TIME: 423.383192 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.192295 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.019239 s ] [ CPU TIME: 432.262683 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.192295 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.019605 s ] [ CPU TIME: 432.289195 s ] <<<<< ..
* Nuclear repulsion energy 206.5219773518949
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.196762 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.067841 s ] [ CPU TIME: 435.752971 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.196777 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.070946 s ] [ CPU TIME: 435.975997 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.072642 s ] [ CPU TIME: 436.097516 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.073425 s ] [ CPU TIME: 436.153651 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.438099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.074192 s ] [ CPU TIME: 436.208305 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.196815 GB ] [ VIRT MEM : 5.441067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.074666 s ] [ CPU TIME: 436.242278 s ] <<<<< ..
Energy of the guess = -233.908091775442
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -245.8574818576 -11.9493900822 0.3760568112 0.0000000000 1
2 -246.4944588798 -0.6369770222 0.2091324173 0.0000000000 2
3 -246.7062012909 -0.2117424111 0.0390091460 0.0000000000 3
4 -246.7129606167 -0.0067593257 0.0302799656 0.0000000000 4
5 -246.7150074087 -0.0020467920 0.0040237841 0.0000000000 5
6 -246.7151355876 -0.0001281789 0.0023073174 0.0000000000 6
7 -246.7151658762 -0.0000302886 0.0013897081 0.0000000000 7
8 -246.7151815582 -0.0000156820 0.0006621635 0.0000000000 8
9 -246.7151834883 -0.0000019301 0.0005813295 0.0000000000 9
10 -246.7151837613 -0.0000002729 0.0004515901 0.0000000000 10
11 -246.7151839518 -0.0000001906 0.0005724456 0.5000000000 0
12 -246.7151841633 -0.0000002115 0.0003423365 0.2500000000 1
13 -246.7151843567 -0.0000001934 0.0002628794 0.1250000000 0
14 -246.7151845086 -0.0000001518 0.0001875317 0.0625000000 1
15 -246.7151846058 -0.0000000973 0.0001269895 0.0312500000 0
16 -246.7151846590 -0.0000000531 0.0000838934 0.0156250000 1
17 -246.7151847070 -0.0000000480 0.0000098162 0.0078125000 2
18 -246.7151847073 -0.0000000004 0.0000038837 0.0039062500 3
19 -246.7151847074 -0.0000000001 0.0000007887 0.0019531250 4
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.200386 GB ] [ VIRT MEM : 5.441067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.505145 s ] [ CPU TIME: 698.799543 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5657835949
2 -11.2765238179
3 -11.2765081786
4 -11.2618852085
5 -11.2442166924
6 -11.2441674523
7 -1.2570176858
8 -1.0894217961
9 -1.0331309314
10 -0.8574275889
11 -0.8544883602
12 -0.7194124821
13 -0.6577051152
14 -0.6517671832
15 -0.5957980625
16 -0.5739404479
17 -0.5384059037
18 -0.5167292701
19 -0.4143704944
20 -0.3805938559
21 -0.3453263285
22 0.1172116686
23 0.1316190003
24 0.1831564921
25 0.2146174936
26 0.2292380646
27 0.2535164528
28 0.2609155512
29 0.3417111531
30 0.3830812773
31 0.4356114711
32 0.4671573880
33 0.4730777167
34 0.5524231498
35 0.5764545238
36 0.6374023997
37 0.6667734640
38 0.6875606037
39 0.7181870492
40 0.7244999715
41 0.7270358764
42 0.7307671174
43 0.7336754903
44 0.7899717920
45 0.8062117276
46 0.8136715408
47 0.8485291649
48 0.8507704580
49 0.8782551681
50 0.9450735700
51 0.9694645050
52 0.9923338909
53 1.0575167760
54 1.0851179444
55 1.0874145531
56 1.1395414728
57 1.1619368786
58 1.1673852882
59 1.1937595980
60 1.2161905613
61 1.2247231411
62 1.2456731755
63 1.2750713295
64 1.3145731732
65 1.3470909422
66 1.3720722000
67 1.4383200099
68 1.4997172254
69 1.5093346140
70 1.5618802212
71 1.7436798372
72 1.7471093452
73 1.7482185565
74 1.7693992023
75 1.8441205875
76 1.8455021256
77 1.8894749883
78 1.8999878165
79 1.9116263465
80 1.9227591919
81 1.9699688522
82 1.9940620263
83 2.0217630694
84 2.0261693916
85 2.0666324297
86 2.1316398819
87 2.1632623008
88 2.1763591810
89 2.2226060436
90 2.2362683131
91 2.2742058559
92 2.2756486722
93 2.2946976256
94 2.3621539812
95 2.4289603689
96 2.5418393150
97 2.6493480566
98 2.7336092539
99 2.7740917288
100 2.7907588375
101 2.8051936289
102 2.8221597204
103 2.9112055197
104 3.0515419774
105 3.0941454079
106 3.2199459899
107 3.2723192754
108 3.3028320836
109 3.9126253208
======== ================
.. >>>>> [ RES MEM : 0.200634 GB ] [ VIRT MEM : 5.611435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.512743 s ] [ CPU TIME: 699.333682 s ] <<<<< ..
* SCF energy -246.7151847074139
.. >>>>> [ RES MEM : 0.200737 GB ] [ VIRT MEM : 5.611435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.629106 s ] [ CPU TIME: 706.742596 s ] <<<<< ..
Wall time: 0:00:16

6816
pyridine/cc-pvdz/slurm-490268.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
pyrimidine/cc-pvdz/pyrimidine.fc.out Normal file
View File

@ -0,0 +1,5 @@
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

4268
pyrimidine/cc-pvdz/pyrimidine.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

233
pyrimidine/cc-pvdz/pyrimidine.natorb.out Normal file
View File

@ -0,0 +1,233 @@
Date: 07/11/2020 13:26:02
===============
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 : pyrimidine
Task server running : tcp://172.28.1.22:41379
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045218 s ] [ CPU TIME: 0.019895 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047041 s ] [ CPU TIME: 0.020590 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065470 s ] [ CPU TIME: 0.021710 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066085 s ] [ CPU TIME: 0.022151 s ] <<<<< ..
* mo_num 104
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164816 s ] [ CPU TIME: 1.756907 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179587 s ] [ CPU TIME: 2.659113 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 1174889
* Number of unique alpha determinants 1181779
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.442949 s ] [ CPU TIME: 3493.651650 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 : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.444485 s ] [ CPU TIME: 3493.762307 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 1.9890849724 13.9890849724
8 1.9872698333 15.9763548058
9 1.9862982379 17.9626530437
10 1.9823064251 19.9449594688
11 1.9821869858 21.9271464547
12 1.9810914260 23.9082378806
13 1.9788494096 25.8870872902
14 1.9773763835 27.8644636737
15 1.9772287506 29.8416924243
16 1.9750106371 31.8167030614
17 1.9736287290 33.7903317903
18 1.9731734186 35.7635052090
19 1.9703133610 37.7338185700
20 1.9445902125 39.6784087825
21 1.9400426601 41.6184514426
22 0.0540233983 41.6724748409
23 0.0431999566 41.7156747974
24 0.0213013421 41.7369761396
25 0.0181798419 41.7551559815
26 0.0164594640 41.7716154455
27 0.0154386706 41.7870541161
28 0.0144681206 41.8015222367
29 0.0132783611 41.8148005978
30 0.0120090394 41.8268096371
31 0.0109469706 41.8377566078
32 0.0102995522 41.8480561600
33 0.0102300764 41.8582862364
34 0.0093446852 41.8676309216
35 0.0074607336 41.8750916552
36 0.0067720241 41.8818636793
37 0.0060953017 41.8879589810
38 0.0059671133 41.8939260943
39 0.0051006372 41.8990267315
40 0.0049865295 41.9040132610
41 0.0049574767 41.9089707377
42 0.0045308792 41.9135016169
43 0.0044578186 41.9179594355
44 0.0044474766 41.9224069121
45 0.0043036221 41.9267105342
46 0.0042708046 41.9309813388
47 0.0041791956 41.9351605344
48 0.0040439128 41.9392044472
49 0.0040289066 41.9432333538
50 0.0036419637 41.9468753175
51 0.0034992081 41.9503745255
52 0.0032470552 41.9536215807
53 0.0031007781 41.9567223588
54 0.0028513453 41.9595737041
55 0.0022309630 41.9618046671
56 0.0022236613 41.9640283283
57 0.0020689812 41.9660973095
58 0.0019973743 41.9680946838
59 0.0019673175 41.9700620013
60 0.0019040645 41.9719660658
61 0.0018227607 41.9737888265
62 0.0017390994 41.9755279259
63 0.0015366755 41.9770646015
64 0.0015041317 41.9785687331
65 0.0013787044 41.9799474375
66 0.0012211759 41.9811686134
67 0.0011697232 41.9823383366
68 0.0011272887 41.9834656254
69 0.0010723318 41.9845379572
70 0.0010205675 41.9855585247
71 0.0009250482 41.9864835729
72 0.0008439201 41.9873274929
73 0.0008377472 41.9881652401
74 0.0008090192 41.9889742593
75 0.0008067436 41.9897810029
76 0.0008059513 41.9905869541
77 0.0007304038 41.9913173580
78 0.0007089418 41.9920262998
79 0.0006945653 41.9927208651
80 0.0006012403 41.9933221054
81 0.0006005267 41.9939226321
82 0.0005108808 41.9944335129
83 0.0004937784 41.9949272913
84 0.0004745181 41.9954018094
85 0.0004708481 41.9958726575
86 0.0004268796 41.9962995371
87 0.0004094812 41.9967090183
88 0.0003855000 41.9970945183
89 0.0003397356 41.9974342539
90 0.0003363689 41.9977706228
91 0.0002947377 41.9980653605
92 0.0002869732 41.9983523337
93 0.0002477664 41.9986001002
94 0.0002203064 41.9988204066
95 0.0001734924 41.9989938990
96 0.0001498712 41.9991437702
97 0.0001407251 41.9992844953
98 0.0001348828 41.9994193781
99 0.0001144349 41.9995338129
100 0.0001083926 41.9996422055
101 0.0001077553 41.9997499609
102 0.0000946896 41.9998446505
103 0.0000929118 41.9999375623
104 0.0000624377 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.472434 s ] [ CPU TIME: 3495.740842 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.473514 s ] [ CPU TIME: 3495.817390 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:24

4365
pyrimidine/cc-pvdz/pyrimidine.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

363
pyrimidine/cc-pvdz/pyrimidine.scf.out Normal file
View File

@ -0,0 +1,363 @@
Date: 06/11/2020 23:06:10
===============
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 : pyrimidine
Task server running : tcp://172.28.1.22:41379
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032579 s ] [ CPU TIME: 0.041070 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069599 s ] [ CPU TIME: 0.042192 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091969 s ] [ CPU TIME: 0.043052 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109686 s ] [ CPU TIME: 0.043991 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110319 s ] [ CPU TIME: 0.044444 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.010807 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.297957 s ] [ CPU TIME: 0.111737 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011063 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.311159 s ] [ CPU TIME: 0.777280 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.315105 s ] [ CPU TIME: 1.005787 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.390022 s ] [ CPU TIME: 5.925450 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011272 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.394443 s ] [ CPU TIME: 6.210203 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011272 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.408984 s ] [ CPU TIME: 7.168512 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011295 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.412038 s ] [ CPU TIME: 7.370601 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.414975 s ] [ CPU TIME: 7.564872 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.434498 s ] [ CPU TIME: 8.850637 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.439714 s ] [ CPU TIME: 9.199539 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.011528 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.449289 s ] [ CPU TIME: 9.832716 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.011772 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.450929 s ] [ CPU TIME: 9.942793 s ] <<<<< ..
* mo_num 104
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.529939 s ] [ CPU TIME: 15.291448 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.530739 s ] [ CPU TIME: 15.346365 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.531533 s ] [ CPU TIME: 15.399917 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.576075 s ] [ CPU TIME: 18.420739 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.579053 s ] [ CPU TIME: 18.622536 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.579994 s ] [ CPU TIME: 18.686448 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 112.042655944824 MB
Number of AO integrals : 9707418
cpu time : 369.046911000000 s
wall time : 5.93318486213684 s ( x 62.2004740413714 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.163883 GB ] [ VIRT MEM : 5.302715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.554109 s ] [ CPU TIME: 390.627183 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.167385 GB ] [ VIRT MEM : 5.437214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.559664 s ] [ CPU TIME: 391.009804 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.167385 GB ] [ VIRT MEM : 5.437214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.560157 s ] [ CPU TIME: 391.045297 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.170071 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.811427 s ] [ CPU TIME: 408.357386 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.170071 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.811796 s ] [ CPU TIME: 408.384287 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402214478
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.174656 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.851739 s ] [ CPU TIME: 411.252034 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.174717 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.854773 s ] [ CPU TIME: 411.469917 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.856160 s ] [ CPU TIME: 411.569206 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.856970 s ] [ CPU TIME: 411.626791 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.857791 s ] [ CPU TIME: 411.686035 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.440121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.858263 s ] [ CPU TIME: 411.719640 s ] <<<<< ..
Energy of the guess = -247.961270118168
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -261.6675729573 -13.7063028392 0.4336473057 0.0000000000 1
2 -262.3631146209 -0.6955416636 0.2822522353 0.0000000000 2
3 -262.7023280187 -0.3392133978 0.0336651661 0.0000000000 3
4 -262.7112850862 -0.0089570674 0.0264372013 0.0000000000 4
5 -262.7133648964 -0.0020798102 0.0065578712 0.0000000000 5
6 -262.7135658612 -0.0002009648 0.0032363967 0.0000000000 6
7 -262.7136226190 -0.0000567578 0.0018749842 0.0000000000 7
8 -262.7136497491 -0.0000271301 0.0005976449 0.0000000000 8
9 -262.7136502343 -0.0000004851 0.0005548870 0.0000000000 9
10 -262.7136507959 -0.0000005617 0.0004290714 0.0000000000 10
11 -262.7136514425 -0.0000006466 0.0003562194 0.0000000000 11
12 -262.7136515589 -0.0000001164 0.0004465335 0.0000000000 12
13 -262.7136517938 -0.0000002349 0.0003848313 0.5000000000 0
14 -262.7136521176 -0.0000003239 0.0003424460 0.2500000000 1
15 -262.7136523938 -0.0000002761 0.0002719363 0.1250000000 0
16 -262.7136525864 -0.0000001927 0.0001933346 0.0625000000 1
17 -262.7136527712 -0.0000001848 0.0000799795 0.0312500000 2
18 -262.7136527912 -0.0000000200 0.0000284924 0.0156250000 3
19 -262.7136527971 -0.0000000060 0.0000057669 0.0078125000 4
20 -262.7136527973 -0.0000000002 0.0000013911 0.0039062500 5
21 -262.7136527973 -0.0000000000 0.0000004386 0.0019531250 6
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.177658 GB ] [ VIRT MEM : 5.440121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.275167 s ] [ CPU TIME: 815.430129 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5759834645
2 -15.5759579982
3 -11.3169306257
4 -11.3023348512
5 -11.3023205574
6 -11.2526798062
7 -1.3129751673
8 -1.1958458975
9 -1.0756181456
10 -0.8945342172
11 -0.8899928787
12 -0.7374092779
13 -0.6990829554
14 -0.6501919839
15 -0.5935432576
16 -0.5840854457
17 -0.5736500556
18 -0.4705667652
19 -0.4185421435
20 -0.4125811729
21 -0.3756246704
22 0.1040399608
23 0.1183880520
24 0.1859776018
25 0.2218805933
26 0.2311299620
27 0.2477019312
28 0.3278194649
29 0.3809721409
30 0.3812203949
31 0.4697600098
32 0.4942718181
33 0.5085701220
34 0.5376868521
35 0.6467856775
36 0.6524376248
37 0.6941565682
38 0.7150143800
39 0.7155616152
40 0.7254095492
41 0.7279467062
42 0.7437346919
43 0.8141957094
44 0.8192142490
45 0.8315909753
46 0.9180289963
47 0.9473372380
48 0.9493500172
49 0.9783664611
50 1.0591029748
51 1.0675963398
52 1.0733602774
53 1.0895795718
54 1.1429909191
55 1.1543593575
56 1.1886875530
57 1.1887691219
58 1.2305864832
59 1.2521714938
60 1.2969222110
61 1.3007311045
62 1.3043983606
63 1.3695625179
64 1.4133066343
65 1.5147287107
66 1.5225400625
67 1.5602854598
68 1.6820367762
69 1.7226826346
70 1.7612749964
71 1.7642787663
72 1.8150379071
73 1.8162319196
74 1.9016472086
75 1.9047250321
76 1.9301045757
77 1.9355029768
78 1.9888993074
79 1.9896438294
80 2.0450987356
81 2.1037462909
82 2.1414497156
83 2.1488665816
84 2.2512004919
85 2.2653367844
86 2.3093802065
87 2.4050564922
88 2.4580446373
89 2.4715544080
90 2.4962351688
91 2.5115844792
92 2.5724893518
93 2.6782360233
94 2.7466141202
95 2.8079627282
96 2.8887151622
97 2.8972411294
98 3.0227184067
99 3.0677910900
100 3.1341231936
101 3.2129942951
102 3.2756860340
103 3.3000745332
104 3.7717394970
======== ================
.. >>>>> [ RES MEM : 0.177795 GB ] [ VIRT MEM : 5.578842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.282161 s ] [ CPU TIME: 815.926770 s ] <<<<< ..
* SCF energy -262.7136527973138
.. >>>>> [ RES MEM : 0.177830 GB ] [ VIRT MEM : 5.578842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.570340 s ] [ CPU TIME: 834.999853 s ] <<<<< ..
Wall time: 0:00:21

11868
pyrimidine/cc-pvdz/slurm-490240.out Normal file
View File

File diff suppressed because it is too large Load Diff