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c240_631gs.output
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c240_631gs.output
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refund: UserID = edo
refund: SLURM Job ID = 2184450
refund: Number of nodes = 8
refund: Number of cores per node = 16
refund: Number of cores = 128
refund: Amount of time requested = 00:29
refund: Directory = /dtemp/emsls49645/edo/c240
Processor list
g[138-143,271-272]
argument 1 = /dtemp/emsls49645/edo/c240/c240_631gs.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
title "c240"
echo
start c240_dat
scratch_dir /scratch
memory stack 2000 mb heap 200 mb global 2000 mb noverify
geometry units angstrom noautoz
# symmetry c1
C -2.281342 4.587967 4.598389
C -2.163620 5.608307 3.610657
C -3.035400 5.630814 2.448380
C -2.598221 6.220490 1.216995
C -3.314468 5.983368 -0.007492
C -4.476868 4.028839 3.625458
C -4.205200 4.810272 2.468735
C -4.930496 4.563858 1.218552
C -4.491714 5.125992 0.012085
C -3.447052 3.781830 4.620193
C 0.158890 4.818054 5.102020
C 0.181076 5.961777 4.279022
C -0.947586 6.359512 3.557632
C -1.093765 4.176498 5.349075
C -2.306000 2.143768 6.094131
C -1.128693 2.963745 6.079330
C -3.478760 2.552400 5.362061
C -5.606659 3.143860 3.598740
C -4.514542 1.590210 5.133850
C -5.613495 1.966141 4.312393
C 2.575500 4.476532 4.583984
C 2.492889 5.511398 3.581207
C 3.308090 5.489700 2.422394
C 2.847504 6.086060 1.169830
C 3.512115 5.847488 -0.032288
C 1.295074 6.313600 3.553452
C 1.413100 4.120712 5.337097
C -5.046661 -0.794907 4.618820
C -5.996689 -0.366486 3.621780
C -6.281952 -1.177551 2.471466
C -6.721237 -0.573166 1.231200
C -6.721115 -1.326370 0.017288
C -6.335770 1.023224 3.591690
C -4.304977 0.188828 5.360260
C -3.139084 -0.212646 6.100311
C 0.081879 1.156265 7.191818
C -1.038132 0.381668 7.199600
C -2.242004 0.793808 6.564178
C 0.127670 2.411163 6.554962
C 1.376022 2.901947 6.075867
C 3.720000 3.613846 4.564987
C 4.715469 3.818283 3.572525
C 4.463913 4.636276 2.403183
C 5.154221 4.405411 1.174545
C 4.703796 5.001190 -0.053680
C -1.432159 -1.956421 6.577133
C -0.670486 -0.942596 7.229706
C -2.747894 -1.603119 6.094482
C -3.478989 -2.567642 5.369919
C -4.653976 -2.161926 4.614151
C -5.197128 -3.049683 3.633484
C -5.866226 -2.544052 2.466766
C -5.855911 -3.303268 1.231827
C -6.267044 -2.707489 0.017838
C 3.690735 2.376968 5.327179
C 2.543076 2.028885 6.067291
C 2.407074 0.684982 6.557129
C 1.191437 0.332932 7.221466
C 0.735352 -0.992142 7.238327
C 5.815781 2.895920 3.521881
C 5.106384 -1.031204 4.567413
C 6.064880 -0.636398 3.567581
C 6.291779 -1.429077 2.410324
C 6.709442 -0.811920 1.156600
C 6.670029 -1.524933 -0.042038
C 6.465179 0.748276 3.528030
C 5.785538 1.705963 4.250702
C 4.698105 1.373444 5.076614
C -2.921341 -5.753769 3.571700
C -1.487717 -5.855667 3.604904
C -0.814056 -6.373337 2.439957
C -1.521591 -6.589935 1.212067
C -0.815628 -6.809708 -0.011185
C -0.792786 -5.097672 4.590271
C -1.485077 -4.082718 5.352325
C -2.900360 -3.862656 5.117722
C -3.587784 -4.775269 4.304123
C -4.712662 -4.402771 3.588531
C 3.444565 -2.729233 5.321991
C 4.630356 -2.377792 4.561539
C 4.410477 -0.023636 5.322876
C 3.247955 -0.368011 6.066437
C 2.762085 -1.735260 6.064392
C 1.442551 -2.028824 6.561111
C 0.640442 -5.132553 4.589569
C 1.380905 -4.153290 5.334854
C 0.702087 -3.152420 6.076965
C -0.757339 -3.118744 6.084885
C 2.800186 -3.994095 5.084030
C 3.450073 -4.936371 4.267776
C 1.306732 -5.928940 3.596436
C 0.622620 -6.397705 2.441010
C 1.336914 -6.618240 1.192703
C 0.644928 -6.807007 -0.008987
C 2.748398 -5.885086 3.554871
C 5.132614 -3.274719 3.574570
C 5.831253 -2.789703 2.405655
C 5.815720 -3.527924 1.179398
C 6.233582 -2.920303 -0.049622
C 4.591705 -4.604752 3.537811
C -0.536224 6.964478 2.354218
C 0.865067 6.926071 2.338135
C -1.295303 6.826416 1.124420
C -0.615600 6.915833 -0.126144
C 1.558655 6.737503 1.117233
C 0.841339 6.865524 -0.143723
C -6.798706 1.610200 2.390091
C -6.335495 2.932495 2.383636
C -6.904129 0.850052 1.160095
C -6.788712 1.533768 -0.095245
C -5.947433 3.545502 1.160583
C -6.294678 2.900757 -0.100662
C -3.622513 -6.001526 2.374680
C -4.738495 -5.151596 2.377151
C -2.937469 -6.324844 1.140594
C -3.552536 -5.997055 -0.107941
C -5.204193 -4.585709 1.156250
C -4.703308 -5.107895 -0.102310
C 4.608597 -5.347473 2.340088
C 3.449066 -6.142365 2.339508
C 5.127106 -4.795273 1.103149
C 4.622421 -5.273941 -0.141754
C 2.765274 -6.401215 1.122559
C 3.411179 -6.087860 -0.141541
C 6.517166 2.688507 2.318253
C 6.914017 1.340561 2.308716
C 6.145111 3.358047 1.084030
C 6.432526 2.735504 -0.162582
C 6.938019 0.615250 1.091568
C 6.828200 1.329849 -0.172058
C -3.455124 6.047440 -2.451965
C -4.575836 5.227280 -2.436646
C -5.061386 4.679428 -1.252472
C -2.749603 6.367615 -1.258362
C -2.818665 5.899277 -3.670929
C -4.682037 4.552826 -3.662720
C -3.557434 4.928391 -4.437302
C -6.875809 -1.431961 -2.431549
C -6.450317 -2.769424 -2.431427
C -6.032990 -3.397964 -1.228561
C -6.935455 -0.663528 -1.239548
C -6.525100 -0.876144 -3.653915
C -5.825485 -3.088028 -3.681732
C -5.831146 -1.887300 -4.433945
C -4.470474 -4.850616 -2.595810
C -3.319061 -5.720184 -2.600555
C -2.856995 -6.265854 -1.341095
C -5.131378 -4.527283 -1.323456
C -4.724380 -4.049622 -3.767029
C -2.440353 -5.731857 -3.768417
C -2.518555 -4.706360 -4.785233
C -5.970993 2.737595 -2.592667
C -6.449493 1.380569 -2.590363
C -6.835892 0.779312 -1.326202
C -5.871643 3.476044 -1.321472
C -5.271408 3.216843 -3.755997
C -6.182053 0.535034 -3.755081
C -5.221054 0.920914 -4.770538
C -0.758102 -6.964478 -2.451019
C 0.634155 -6.960739 -2.449203
C 1.354126 -6.790009 -1.273132
C -1.506546 -6.797913 -1.257187
C -1.195190 -6.487274 -3.668304
C 1.110840 -6.501007 -3.681808
C -0.027176 -6.147339 -4.447739
C 3.231964 -5.782028 -2.632065
C 4.421875 -4.962708 -2.636581
C 5.087051 -4.695862 -1.381500
C 2.724915 -6.302368 -1.353958
C 2.381287 -5.770859 -3.790039
C 4.692673 -4.129578 -3.808746
C 3.686279 -3.887543 -4.820602
C 6.384476 -2.905212 -2.490494
C 6.796951 -1.574600 -2.483414
C 6.858002 -0.841080 -1.309036
C 6.007751 -3.571213 -1.293045
C 5.791473 -3.173447 -3.706619
C 6.494781 -0.978134 -3.711731
C 5.813843 -1.952667 -4.479752
C 6.461014 1.259033 -2.656418
C 6.053055 2.645905 -2.653214
C 6.019531 3.360825 -1.400421
C 6.810013 0.614716 -1.381439
C 6.184235 0.455078 -3.811142
C 5.340179 3.162537 -3.820908
C 4.794952 2.279282 -4.829605
C 4.723389 5.161072 -2.496597
C 3.589966 5.971695 -2.479370
C 2.916763 6.250793 -1.298065
C 5.244339 4.590652 -1.300858
C 4.780960 4.508865 -3.714584
C 2.919205 5.865829 -3.707947
C 3.627640 4.910385 -4.482025
C 0.787903 6.515564 -2.633316
C -0.655273 6.543564 -2.619644
C -1.343689 6.722824 -1.360596
C 1.515320 6.646866 -1.359940
C 1.461395 6.007904 -3.796570
C -1.371109 6.021347 -3.783722
C -0.704391 5.234131 -4.799683
C 1.487015 4.197433 -5.560700
C 0.756012 5.231171 -4.814621
C 2.926880 3.972763 -5.329819
C 3.573654 2.674271 -5.569458
C 4.482239 -0.138321 -5.570816
C 5.236160 0.883300 -4.833100
C 4.712509 -1.580353 -5.330139
C 3.683426 -2.602142 -5.565200
C 1.292618 -4.333145 -5.553802
C 2.497345 -4.739594 -4.817734
C -0.008987 -4.988220 -5.303207
C -1.296432 -4.318054 -5.533035
C -3.681946 -2.577438 -5.526932
C -3.698471 -3.843857 -4.785553
C -4.711990 -1.546844 -5.282089
C -4.470688 -0.119995 -5.515869
C -3.550995 2.677689 -5.525055
C -4.759735 2.304413 -4.776276
C -2.889908 3.974976 -5.290649
C -1.459198 4.191818 -5.537811
C 1.459061 1.973221 -6.689713
C 0.746200 3.175430 -6.259521
C 2.828247 1.664368 -6.269196
C 0.689056 0.909729 -7.219086
C 2.366074 -0.804565 -6.693527
C 3.286438 0.249863 -6.271927
C 2.495361 -2.204208 -6.265991
C 1.117661 -0.401016 -7.221893
C 0.006531 -2.522263 -6.676620
C 1.293411 -3.075928 -6.260117
C -1.283264 -3.069443 -6.239258
C 0.004333 -1.212753 -7.212982
C -2.355179 -0.806305 -6.659775
C -2.483887 -2.196000 -6.233673
C -3.276642 0.249542 -6.226471
C -1.111603 -0.404495 -7.203903
C -1.455704 1.965561 -6.667694
C -2.816849 1.658600 -6.231796
C -0.737030 3.172806 -6.246613
C -0.688217 0.906082 -7.207108
end
BASIS cartesian
* library 6-31g*
END
dft
direct
xc pbe0
# convergence energy 1e-3 density 1e-3 gradient 1e-3
iterations 4
#smear
#convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
noprint "final vectors analysis" multipole inertia
end
#set quickguess t
set dft:pstat t
set dft:staticguess t
task dft energy ignore
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2017
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = g138
program = /dtemp/scicons/bin/nwchem6.8.1
date = Wed Jun 6 16:08:37 2018
compiled = Wed_Feb_21_09:56:59_2018
source = /home/scicons/cascade/apps/nwchem-6.8.1
nwchem branch = 6.8.1
nwchem revision = v6.8-68-g08bf49b
ga revision = ga-5.6.3
use scalapack = T
input = /dtemp/emsls49645/edo/c240/c240_631gs.nw
prefix = c240_dat.
data base = ./c240_dat.db
status = startup
nproc = 128
time left = 1664s
Memory information
------------------
heap = 26214394 doubles = 200.0 Mbytes
stack = 262143999 doubles = 2000.0 Mbytes
global = 262144000 doubles = 2000.0 Mbytes (distinct from heap & stack)
total = 550502393 doubles = 4200.0 Mbytes
verify = no
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = /scratch
0 ppn 16
NWChem Input Module
-------------------
c240
----
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C1 symmetry detected
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 2.78219831 -5.98332740 2.21056081
2 C 6.0000 2.66936501 -5.50968493 3.54977631
3 C 6.0000 1.36974476 -5.32806715 4.17379310
4 C 6.0000 1.18504085 -4.35460555 5.20984776
5 C 6.0000 -0.13518000 -3.95432565 5.61653919
6 C 6.0000 0.42185201 -6.68107885 2.35705835
7 C 6.0000 0.23259868 -5.92326202 3.54547997
8 C 6.0000 -1.11261507 -5.50931683 3.95630965
9 C 6.0000 -1.29184235 -4.54418219 4.95654942
10 C 6.0000 1.65420334 -6.58057574 1.59401085
11 C 6.0000 4.92269308 -4.71186828 1.95958220
12 C 6.0000 4.88300649 -4.44834396 3.34338136
13 C 6.0000 3.79501966 -4.84201826 4.12682234
14 C 6.0000 3.92470526 -5.56534523 1.39622420
15 C 6.0000 2.72977082 -6.35306883 -0.63065434
16 C 6.0000 3.87536807 -5.75632678 -0.00604327
17 C 6.0000 1.60777541 -6.77270729 0.17140705
18 C 6.0000 -0.73786965 -7.19965547 1.68888670
19 C 6.0000 0.36949205 -7.06979977 -0.48366896
20 C 6.0000 -0.76361446 -7.36958003 0.32256601
21 C 6.0000 6.23690987 -2.61204476 1.66196180
22 C 6.0000 5.97613277 -2.26956201 3.03965364
23 C 6.0000 5.87937849 -0.92120192 3.46442973
24 C 6.0000 5.03698889 -0.55104269 4.60023922
25 C 6.0000 4.72567828 0.78170153 4.86592815
26 C 6.0000 5.39374601 -3.28848297 3.87731997
27 C 6.0000 5.70584865 -3.82264894 1.11664323
28 C 6.0000 -1.20172497 -6.44430627 -2.32139162
29 C 6.0000 -2.31043029 -6.53737807 -1.40362441
30 C 6.0000 -3.48963976 -5.73703359 -1.58064825
31 C 6.0000 -4.30649303 -5.36273744 -0.44523405
32 C 6.0000 -5.29542481 -4.33922613 -0.56907740
33 C 6.0000 -2.05620470 -7.12390020 -0.12357114
34 C 6.0000 0.13215317 -6.70168325 -1.85012825
35 C 6.0000 1.25651583 -6.29407793 -2.64877076
36 C 6.0000 4.72699771 -5.19117365 -2.22537357
37 C 6.0000 3.63550833 -5.75609057 -2.81189342
38 C 6.0000 2.54882353 -6.26334689 -2.04721345
39 C 6.0000 4.85439448 -5.06722665 -0.82864218
40 C 6.0000 5.65769978 -4.01924210 -0.29458915
41 C 6.0000 6.73103808 -1.58180241 0.79656809
42 C 6.0000 6.94557310 -0.28313947 1.33059349
43 C 6.0000 6.38499414 0.11445765 2.60629778
44 C 6.0000 6.07959839 1.48067996 2.88833528
45 C 6.0000 5.25854219 1.84151295 4.01174003
46 C 6.0000 2.11865290 -4.97591367 -4.57253427
47 C 6.0000 3.42622604 -5.16761083 -4.03649034
48 C 6.0000 1.01862499 -5.64732587 -3.91825824
49 C 6.0000 -0.29061393 -5.39926797 -4.38102902
50 C 6.0000 -1.42914300 -5.80362939 -3.57070280
51 C 6.0000 -2.72384048 -5.27420625 -3.86786260
52 C 6.0000 -3.70025776 -5.08067036 -2.83164888
53 C 6.0000 -4.69635168 -4.03433428 -2.95234428
54 C 6.0000 -5.48074018 -3.65617231 -1.83902471
55 C 6.0000 6.69547710 -1.78399091 -0.64201299
56 C 6.0000 6.17033345 -2.97777886 -1.17600102
57 C 6.0000 5.85888588 -3.04025438 -2.57728982
58 C 6.0000 5.23895373 -4.22838098 -3.07437681
59 C 6.0000 4.42725582 -4.19576521 -4.21639329
60 C 6.0000 7.36715191 0.75425691 0.43054634
61 C 6.0000 6.00653690 0.61852836 -3.46162385
62 C 6.0000 6.26083707 1.84554238 -2.75168130
63 C 6.0000 5.45396438 2.99694429 -2.95734370
64 C 6.0000 5.25234222 3.96471856 -1.88500491
65 C 6.0000 4.25874208 4.93996201 -1.97628989
66 C 6.0000 7.04117716 1.77394710 -1.54128091
67 C 6.0000 7.32882952 0.56131905 -0.95126361
68 C 6.0000 6.90304672 -0.65334763 -1.51562512
69 C 6.0000 -2.12274453 -2.94312030 -6.45626496
70 C 6.0000 -1.10676139 -1.95473331 -6.69633350
71 C 6.0000 -1.49355271 -0.56574255 -6.69615968
72 C 6.0000 -2.80184756 -0.16271377 -6.27052285
73 C 6.0000 -3.08867873 1.20761897 -5.98252032
74 C 6.0000 0.25197557 -2.34827430 -6.53082521
75 C 6.0000 0.57478757 -3.61162386 -5.90643345
76 C 6.0000 -0.50169270 -4.48311203 -5.47262426
77 C 6.0000 -1.81213799 -4.15889197 -5.85337625
78 C 6.0000 -2.90338663 -4.54709325 -5.09531732
79 C 6.0000 4.61714784 -0.57416276 -5.15319671
80 C 6.0000 5.15917280 0.65862673 -4.61066805
81 C 6.0000 6.32014469 -0.64085704 -2.84049364
82 C 6.0000 5.78766913 -1.84817028 -3.37134109
83 C 6.0000 4.92776157 -1.81184699 -4.53953769
84 C 6.0000 4.15668351 -2.97368649 -4.89960317
85 C 6.0000 1.27277322 -1.35528797 -6.69608252
86 C 6.0000 2.60635438 -1.61489725 -6.23040505
87 C 6.0000 2.92200430 -2.85173097 -5.61083194
88 C 6.0000 1.88607155 -3.86724242 -5.44742790
89 C 6.0000 3.54310767 -0.51466856 -6.10955635
90 C 6.0000 3.18504782 0.73665879 -6.64104554
91 C 6.0000 0.87744477 -0.01243292 -7.02003238
92 C 6.0000 -0.46533487 0.42559127 -6.85318888
93 C 6.0000 -0.76107356 1.81878047 -6.55538957
94 C 6.0000 -2.03250108 2.20726908 -6.11825670
95 C 6.0000 1.90972226 0.99275934 -7.09777162
96 C 6.0000 4.61172010 1.91187487 -5.01130952
97 C 6.0000 4.61327282 3.05064230 -4.12085706
98 C 6.0000 3.61140194 4.06772490 -4.22437260
99 C 6.0000 3.42081009 5.02150451 -3.17162321
100 C 6.0000 3.70565120 1.92388740 -6.12567768
101 C 6.0000 3.61370849 -3.90929136 5.16631962
102 C 6.0000 4.60116632 -2.92686528 5.00783854
103 C 6.0000 2.29629376 -3.56148023 5.66742941
104 C 6.0000 2.08946758 -2.27396789 6.24486927
105 C 6.0000 4.31837552 -1.57501368 5.32367160
106 C 6.0000 3.11178206 -1.24915360 6.07126044
107 C 6.0000 -2.87400658 -6.78727690 0.98122547
108 C 6.0000 -2.05212096 -6.82129042 2.11542884
109 C 6.0000 -3.95107224 -5.82342126 0.86834935
110 C 6.0000 -4.34699329 -5.07980459 2.02893022
111 C 6.0000 -2.25872829 -5.89343611 3.17308102
112 C 6.0000 -3.48565036 -5.10541365 3.19948154
113 C 6.0000 -3.41999548 -2.54820268 -6.07277751
114 C 6.0000 -3.90794023 -3.54427659 -5.21397042
115 C 6.0000 -3.76673124 -1.15700940 -5.86993850
116 C 6.0000 -4.81804763 -0.82320898 -4.96004631
117 C 6.0000 -4.74684774 -3.19082055 -4.11897956
118 C 6.0000 -5.31467037 -1.85584832 -4.06453794
119 C 6.0000 2.74217272 2.94513539 -6.24905508
120 C 6.0000 1.60973995 2.36422815 -6.84613846
121 C 6.0000 2.59898197 3.98823228 -5.25143802
122 C 6.0000 1.32972329 4.61248532 -5.07004339
123 C 6.0000 0.30926584 2.78752662 -6.46518544
124 C 6.0000 0.15336955 4.00069533 -5.67953192
125 C 6.0000 7.09307411 2.10485524 0.72114387
126 C 6.0000 6.87290681 2.74654378 -0.50942603
127 C 6.0000 6.35247603 2.50363537 1.90541751
128 C 6.0000 5.60030300 3.71112972 1.88537393
129 C 6.0000 5.90968195 3.78111093 -0.60927629
130 C 6.0000 5.35787505 4.36751161 0.60361530
131 C 6.0000 -1.64078406 -2.41565363 6.78486381
132 C 6.0000 -2.74530962 -2.97387541 6.15454307
133 C 6.0000 -2.60754316 -3.95986719 5.18139905
134 C 6.0000 -0.31547758 -2.82478157 6.46684322
135 C 6.0000 -1.94864910 -1.11518122 7.14108874
136 C 6.0000 -3.78879830 -2.03628337 6.11611330
137 C 6.0000 -3.29021311 -0.84241098 6.69216867
138 C 6.0000 -6.87676106 -2.76154054 0.45178800
139 C 6.0000 -7.06672379 -2.10955831 -0.77649701
140 C 6.0000 -6.29653864 -2.46712957 -1.91450782
141 C 6.0000 -5.93791933 -3.81517218 0.60459467
142 C 6.0000 -7.13117390 -1.84437062 1.46182831
143 C 6.0000 -7.46462889 -0.74997312 -0.55652936
144 C 6.0000 -7.46187501 -0.56875181 0.84873056
145 C 6.0000 -6.50761142 -0.07987465 -2.73760329
146 C 6.0000 -6.00272743 0.94732903 -3.61616327
147 C 6.0000 -5.13640321 0.55987184 -4.71017401
148 C 6.0000 -6.12109745 -1.48038154 -2.95988784
149 C 6.0000 -7.07730002 0.32195741 -1.47593792
150 C 6.0000 -6.05521734 2.34266856 -3.18437852
151 C 6.0000 -6.32449573 2.70018893 -1.80911754
152 C 6.0000 -4.76841583 -3.15490023 4.14367056
153 C 6.0000 -5.61666571 -3.11921455 2.98191077
154 C 6.0000 -5.38047867 -4.07688070 1.91607381
155 C 6.0000 -3.67973035 -4.14492736 4.21932950
156 C 6.0000 -4.76506169 -2.01770582 5.02640049
157 C 6.0000 -6.41828704 -1.92072526 2.72883322
158 C 6.0000 -6.17462530 -0.67902825 3.43762999
159 C 6.0000 -4.52990176 2.93803499 -5.02932070
160 C 6.0000 -3.52284383 3.89081432 -5.15754986
161 C 6.0000 -2.25289170 3.54369745 -5.60182617
162 C 6.0000 -4.31068324 1.57277959 -5.34739003
163 C 6.0000 -5.37901114 3.33255536 -4.01743173
164 C 6.0000 -3.72804659 4.92719559 -4.24010620
165 C 6.0000 -4.86517838 4.56908162 -3.47492815
166 C 6.0000 -1.31711005 5.47893761 -4.27210500
167 C 6.0000 -0.15665441 6.07754984 -3.65388177
168 C 6.0000 1.15563319 5.61355195 -4.04311362
169 C 6.0000 -1.12976165 4.40729260 -5.26098692
170 C 6.0000 -2.60320314 5.67517570 -3.66207627
171 C 6.0000 -0.33634316 6.83128554 -2.41251060
172 C 6.0000 -1.56364359 6.75976166 -1.64838994
173 C 6.0000 2.10947925 6.77092141 -2.07581080
174 C 6.0000 2.90575273 6.69071644 -0.93553462
175 C 6.0000 3.90841606 5.74119187 -0.81716302
176 C 6.0000 2.28961587 5.88242354 -3.17010761
177 C 6.0000 0.87150904 7.25846679 -1.71209136
178 C 6.0000 2.19187411 7.15312160 0.17460043
179 C 6.0000 0.88972103 7.46765702 -0.28224989
180 C 6.0000 3.61538472 5.81408637 1.69128897
181 C 6.0000 3.83830394 5.15857592 2.96033106
182 C 6.0000 4.81161811 4.09618041 3.03582982
183 C 6.0000 4.37252757 5.36514795 0.51327999
184 C 6.0000 2.44236332 6.62131665 1.52176659
185 C 6.0000 2.83381617 5.31977946 4.01086798
186 C 6.0000 1.52292102 5.86551446 3.73049547
187 C 6.0000 3.90508441 3.46325224 5.24944084
188 C 6.0000 3.39856636 2.45582600 6.06833395
189 C 6.0000 3.70658058 1.12034296 5.84880770
190 C 6.0000 4.76747711 3.16592589 4.15653851
191 C 6.0000 2.99276016 4.50172502 5.21176494
192 C 6.0000 2.15755761 2.85472229 6.58920669
193 C 6.0000 1.86148718 4.12124675 6.02157279
194 C 6.0000 1.48888557 0.49135217 6.88381651
195 C 6.0000 0.46592885 -0.51537223 7.03806766
196 C 6.0000 0.77127510 -1.88695518 6.69634193
197 C 6.0000 2.80639754 0.09418540 6.36009625
198 C 6.0000 1.10668138 1.87638673 6.89213905
199 C 6.0000 -0.92466073 -0.07886498 7.16428736
200 C 6.0000 -1.32960686 1.27724499 6.85870092
201 C 6.0000 -0.57818122 3.57406231 6.07375533
202 C 6.0000 -0.28565334 2.28989831 6.72564780
203 C 6.0000 0.51214992 4.46616942 5.63521597
204 C 6.0000 0.35628549 5.42151693 4.52849002
205 C 6.0000 -0.03417500 6.80315113 1.94492081
206 C 6.0000 1.32043758 6.54648212 2.45036815
207 C 6.0000 -0.26334703 7.18677368 0.53399207
208 C 6.0000 -1.52294739 6.91495776 -0.17158663
209 C 6.0000 -3.88472954 5.73347295 -1.49012480
210 C 6.0000 -2.73652108 6.17174859 -2.29504457
211 C 6.0000 -4.92099443 4.84766683 -2.06248769
212 C 6.0000 -5.73516484 3.93942078 -1.24293070
213 C 6.0000 -6.80602628 1.83018480 0.52479035
214 C 6.0000 -6.85553089 1.65876025 -0.93188253
215 C 6.0000 -7.02323889 0.68056593 1.42715273
216 C 6.0000 -6.45540955 0.61984337 2.77721215
217 C 6.0000 -4.75742249 0.50345261 5.18059487
218 C 6.0000 -5.33094018 -0.73130746 4.62606591
219 C 6.0000 -3.66135257 0.44908975 6.16579087
220 C 6.0000 -2.69278940 1.53915744 6.33513796
221 C 6.0000 -2.08446448 4.91709082 4.60748253
222 C 6.0000 -1.90075864 3.81353205 5.54926416
223 C 6.0000 -0.96564418 5.65519795 4.01559231
224 C 6.0000 -3.34454150 5.03316830 3.97274587
225 C 6.0000 -2.46455862 6.28993311 2.05608787
226 C 6.0000 -1.16231086 6.35228714 2.71707017
227 C 6.0000 -2.64169078 6.46655811 0.60835499
228 C 6.0000 -3.52403946 5.68207023 2.76922215
229 C 6.0000 -4.79561823 5.12258721 0.74395981
230 C 6.0000 -3.82951405 5.87288194 -0.05590289
231 C 6.0000 -5.67416455 4.08957390 0.18244179
232 C 6.0000 -4.62384983 5.13097670 2.14857033
233 C 6.0000 -5.85219252 3.02905894 2.48271221
234 C 6.0000 -6.21262610 3.02700336 1.06868807
235 C 6.0000 -5.87158329 1.81972430 3.31264777
236 C 6.0000 -5.12338836 4.14169040 2.96738071
237 C 6.0000 -4.17764902 2.90489645 4.86448610
238 C 6.0000 -5.01925928 1.75923571 4.52374946
239 C 6.0000 -2.96444443 2.78809672 5.68041163
240 C 6.0000 -4.33269560 4.08131797 4.09345272
Atomic Mass
-----------
C 12.000000
Effective nuclear repulsion energy (a.u.) 71731.3147537546
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
240
geometry
C 2.78219831 -5.98332740 2.21056081
C 2.66936501 -5.50968493 3.54977631
C 1.36974476 -5.32806715 4.17379310
C 1.18504085 -4.35460555 5.20984776
C -0.13518000 -3.95432565 5.61653919
C 0.42185201 -6.68107885 2.35705835
C 0.23259868 -5.92326202 3.54547997
C -1.11261507 -5.50931683 3.95630965
C -1.29184235 -4.54418219 4.95654942
C 1.65420334 -6.58057574 1.59401085
C 4.92269308 -4.71186828 1.95958220
C 4.88300649 -4.44834396 3.34338136
C 3.79501966 -4.84201826 4.12682234
C 3.92470526 -5.56534523 1.39622420
C 2.72977082 -6.35306883 -0.63065434
C 3.87536807 -5.75632678 -0.00604327
C 1.60777541 -6.77270729 0.17140705
C -0.73786965 -7.19965547 1.68888670
C 0.36949205 -7.06979977 -0.48366896
C -0.76361446 -7.36958003 0.32256601
C 6.23690987 -2.61204476 1.66196180
C 5.97613277 -2.26956201 3.03965364
C 5.87937849 -0.92120192 3.46442973
C 5.03698889 -0.55104269 4.60023922
C 4.72567828 0.78170153 4.86592815
C 5.39374601 -3.28848297 3.87731997
C 5.70584865 -3.82264894 1.11664323
C -1.20172497 -6.44430627 -2.32139162
C -2.31043029 -6.53737807 -1.40362441
C -3.48963976 -5.73703359 -1.58064825
C -4.30649303 -5.36273744 -0.44523405
C -5.29542481 -4.33922613 -0.56907740
C -2.05620470 -7.12390020 -0.12357114
C 0.13215317 -6.70168325 -1.85012825
C 1.25651583 -6.29407793 -2.64877076
C 4.72699771 -5.19117365 -2.22537357
C 3.63550833 -5.75609057 -2.81189342
C 2.54882353 -6.26334689 -2.04721345
C 4.85439448 -5.06722665 -0.82864218
C 5.65769978 -4.01924210 -0.29458915
C 6.73103808 -1.58180241 0.79656809
C 6.94557310 -0.28313947 1.33059349
C 6.38499414 0.11445765 2.60629778
C 6.07959839 1.48067996 2.88833528
C 5.25854219 1.84151295 4.01174003
C 2.11865290 -4.97591367 -4.57253427
C 3.42622604 -5.16761083 -4.03649034
C 1.01862499 -5.64732587 -3.91825824
C -0.29061393 -5.39926797 -4.38102902
C -1.42914300 -5.80362939 -3.57070280
C -2.72384048 -5.27420625 -3.86786260
C -3.70025776 -5.08067036 -2.83164888
C -4.69635168 -4.03433428 -2.95234428
C -5.48074018 -3.65617231 -1.83902471
C 6.69547710 -1.78399091 -0.64201299
C 6.17033345 -2.97777886 -1.17600102
C 5.85888588 -3.04025438 -2.57728982
C 5.23895373 -4.22838098 -3.07437681
C 4.42725582 -4.19576521 -4.21639329
C 7.36715191 0.75425691 0.43054634
C 6.00653690 0.61852836 -3.46162385
C 6.26083707 1.84554238 -2.75168130
C 5.45396438 2.99694429 -2.95734370
C 5.25234222 3.96471856 -1.88500491
C 4.25874208 4.93996201 -1.97628989
C 7.04117716 1.77394710 -1.54128091
C 7.32882952 0.56131905 -0.95126361
C 6.90304672 -0.65334763 -1.51562512
C -2.12274453 -2.94312030 -6.45626496
C -1.10676139 -1.95473331 -6.69633350
C -1.49355271 -0.56574255 -6.69615968
C -2.80184756 -0.16271377 -6.27052285
C -3.08867873 1.20761897 -5.98252032
C 0.25197557 -2.34827430 -6.53082521
C 0.57478757 -3.61162386 -5.90643345
C -0.50169270 -4.48311203 -5.47262426
C -1.81213799 -4.15889197 -5.85337625
C -2.90338663 -4.54709325 -5.09531732
C 4.61714784 -0.57416276 -5.15319671
C 5.15917280 0.65862673 -4.61066805
C 6.32014469 -0.64085704 -2.84049364
C 5.78766913 -1.84817028 -3.37134109
C 4.92776157 -1.81184699 -4.53953769
C 4.15668351 -2.97368649 -4.89960317
C 1.27277322 -1.35528797 -6.69608252
C 2.60635438 -1.61489725 -6.23040505
C 2.92200430 -2.85173097 -5.61083194
C 1.88607155 -3.86724242 -5.44742790
C 3.54310767 -0.51466856 -6.10955635
C 3.18504782 0.73665879 -6.64104554
C 0.87744477 -0.01243292 -7.02003238
C -0.46533487 0.42559127 -6.85318888
C -0.76107356 1.81878047 -6.55538957
C -2.03250108 2.20726908 -6.11825670
C 1.90972226 0.99275934 -7.09777162
C 4.61172010 1.91187487 -5.01130952
C 4.61327282 3.05064230 -4.12085706
C 3.61140194 4.06772490 -4.22437260
C 3.42081009 5.02150451 -3.17162321
C 3.70565120 1.92388740 -6.12567768
C 3.61370849 -3.90929136 5.16631962
C 4.60116632 -2.92686528 5.00783854
C 2.29629376 -3.56148023 5.66742941
C 2.08946758 -2.27396789 6.24486927
C 4.31837552 -1.57501368 5.32367160
C 3.11178206 -1.24915360 6.07126044
C -2.87400658 -6.78727690 0.98122547
C -2.05212096 -6.82129042 2.11542884
C -3.95107224 -5.82342126 0.86834935
C -4.34699329 -5.07980459 2.02893022
C -2.25872829 -5.89343611 3.17308102
C -3.48565036 -5.10541365 3.19948154
C -3.41999548 -2.54820268 -6.07277751
C -3.90794023 -3.54427659 -5.21397042
C -3.76673124 -1.15700940 -5.86993850
C -4.81804763 -0.82320898 -4.96004631
C -4.74684774 -3.19082055 -4.11897956
C -5.31467037 -1.85584832 -4.06453794
C 2.74217272 2.94513539 -6.24905508
C 1.60973995 2.36422815 -6.84613846
C 2.59898197 3.98823228 -5.25143802
C 1.32972329 4.61248532 -5.07004339
C 0.30926584 2.78752662 -6.46518544
C 0.15336955 4.00069533 -5.67953192
C 7.09307411 2.10485524 0.72114387
C 6.87290681 2.74654378 -0.50942603
C 6.35247603 2.50363537 1.90541751
C 5.60030300 3.71112972 1.88537393
C 5.90968195 3.78111093 -0.60927629
C 5.35787505 4.36751161 0.60361530
C -1.64078406 -2.41565363 6.78486381
C -2.74530962 -2.97387541 6.15454307
C -2.60754316 -3.95986719 5.18139905
C -0.31547758 -2.82478157 6.46684322
C -1.94864910 -1.11518122 7.14108874
C -3.78879830 -2.03628337 6.11611330
C -3.29021311 -0.84241098 6.69216867
C -6.87676106 -2.76154054 0.45178800
C -7.06672379 -2.10955831 -0.77649701
C -6.29653864 -2.46712957 -1.91450782
C -5.93791933 -3.81517218 0.60459467
C -7.13117390 -1.84437062 1.46182831
C -7.46462889 -0.74997312 -0.55652936
C -7.46187501 -0.56875181 0.84873056
C -6.50761142 -0.07987465 -2.73760329
C -6.00272743 0.94732903 -3.61616327
C -5.13640321 0.55987184 -4.71017401
C -6.12109745 -1.48038154 -2.95988784
C -7.07730002 0.32195741 -1.47593792
C -6.05521734 2.34266856 -3.18437852
C -6.32449573 2.70018893 -1.80911754
C -4.76841583 -3.15490023 4.14367056
C -5.61666571 -3.11921455 2.98191077
C -5.38047867 -4.07688070 1.91607381
C -3.67973035 -4.14492736 4.21932950
C -4.76506169 -2.01770582 5.02640049
C -6.41828704 -1.92072526 2.72883322
C -6.17462530 -0.67902825 3.43762999
C -4.52990176 2.93803499 -5.02932070
C -3.52284383 3.89081432 -5.15754986
C -2.25289170 3.54369745 -5.60182617
C -4.31068324 1.57277959 -5.34739003
C -5.37901114 3.33255536 -4.01743173
C -3.72804659 4.92719559 -4.24010620
C -4.86517838 4.56908162 -3.47492815
C -1.31711005 5.47893761 -4.27210500
C -0.15665441 6.07754984 -3.65388177
C 1.15563319 5.61355195 -4.04311362
C -1.12976165 4.40729260 -5.26098692
C -2.60320314 5.67517570 -3.66207627
C -0.33634316 6.83128554 -2.41251060
C -1.56364359 6.75976166 -1.64838994
C 2.10947925 6.77092141 -2.07581080
C 2.90575273 6.69071644 -0.93553462
C 3.90841606 5.74119187 -0.81716302
C 2.28961587 5.88242354 -3.17010761
C 0.87150904 7.25846679 -1.71209136
C 2.19187411 7.15312160 0.17460043
C 0.88972103 7.46765702 -0.28224989
C 3.61538472 5.81408637 1.69128897
C 3.83830394 5.15857592 2.96033106
C 4.81161811 4.09618041 3.03582982
C 4.37252757 5.36514795 0.51327999
C 2.44236332 6.62131665 1.52176659
C 2.83381617 5.31977946 4.01086798
C 1.52292102 5.86551446 3.73049547
C 3.90508441 3.46325224 5.24944084
C 3.39856636 2.45582600 6.06833395
C 3.70658058 1.12034296 5.84880770
C 4.76747711 3.16592589 4.15653851
C 2.99276016 4.50172502 5.21176494
C 2.15755761 2.85472229 6.58920669
C 1.86148718 4.12124675 6.02157279
C 1.48888557 0.49135217 6.88381651
C 0.46592885 -0.51537223 7.03806766
C 0.77127510 -1.88695518 6.69634193
C 2.80639754 0.09418540 6.36009625
C 1.10668138 1.87638673 6.89213905
C -0.92466073 -0.07886498 7.16428736
C -1.32960686 1.27724499 6.85870092
C -0.57818122 3.57406231 6.07375533
C -0.28565334 2.28989831 6.72564780
C 0.51214992 4.46616942 5.63521597
C 0.35628549 5.42151693 4.52849002
C -0.03417500 6.80315113 1.94492081
C 1.32043758 6.54648212 2.45036815
C -0.26334703 7.18677368 0.53399207
C -1.52294739 6.91495776 -0.17158663
C -3.88472954 5.73347295 -1.49012480
C -2.73652108 6.17174859 -2.29504457
C -4.92099443 4.84766683 -2.06248769
C -5.73516484 3.93942078 -1.24293070
C -6.80602628 1.83018480 0.52479035
C -6.85553089 1.65876025 -0.93188253
C -7.02323889 0.68056593 1.42715273
C -6.45540955 0.61984337 2.77721215
C -4.75742249 0.50345261 5.18059487
C -5.33094018 -0.73130746 4.62606591
C -3.66135257 0.44908975 6.16579087
C -2.69278940 1.53915744 6.33513796
C -2.08446448 4.91709082 4.60748253
C -1.90075864 3.81353205 5.54926416
C -0.96564418 5.65519795 4.01559231
C -3.34454150 5.03316830 3.97274587
C -2.46455862 6.28993311 2.05608787
C -1.16231086 6.35228714 2.71707017
C -2.64169078 6.46655811 0.60835499
C -3.52403946 5.68207023 2.76922215
C -4.79561823 5.12258721 0.74395981
C -3.82951405 5.87288194 -0.05590289
C -5.67416455 4.08957390 0.18244179
C -4.62384983 5.13097670 2.14857033
C -5.85219252 3.02905894 2.48271221
C -6.21262610 3.02700336 1.06868807
C -5.87158329 1.81972430 3.31264777
C -5.12338836 4.14169040 2.96738071
C -4.17764902 2.90489645 4.86448610
C -5.01925928 1.75923571 4.52374946
C -2.96444443 2.78809672 5.68041163
C -4.33269560 4.08131797 4.09345272
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.69282 | 1.42498
3 C | 2 C | 2.74589 | 1.45306
4 C | 3 C | 2.70907 | 1.43358
5 C | 4 C | 2.71793 | 1.43826
7 C | 3 C | 2.70048 | 1.42903
7 C | 6 C | 2.68743 | 1.42213
8 C | 7 C | 2.77071 | 1.46620
9 C | 5 C | 2.75238 | 1.45650
9 C | 8 C | 2.64837 | 1.40146
10 C | 1 C | 2.67862 | 1.41747
10 C | 6 C | 2.74566 | 1.45294
12 C | 11 C | 2.66305 | 1.40923
13 C | 2 C | 2.70294 | 1.43034
13 C | 12 C | 2.64053 | 1.39731
14 C | 1 C | 2.76648 | 1.46396
14 C | 11 C | 2.70024 | 1.42891
16 C | 14 C | 2.67599 | 1.41607
16 C | 15 C | 2.71137 | 1.43479
17 C | 10 C | 2.71416 | 1.43627
17 C | 15 C | 2.72427 | 1.44162
18 C | 6 C | 2.71248 | 1.43538
19 C | 17 C | 2.70616 | 1.43204
20 C | 18 C | 2.60232 | 1.37709
20 C | 19 C | 2.68834 | 1.42261
22 C | 21 C | 2.72758 | 1.44338
23 C | 22 C | 2.67773 | 1.41699
24 C | 23 C | 2.76230 | 1.46175
25 C | 24 C | 2.63460 | 1.39417
26 C | 12 C | 2.59878 | 1.37522
26 C | 22 C | 2.72479 | 1.44189
27 C | 11 C | 2.74797 | 1.45416
27 C | 21 C | 2.70235 | 1.43002
29 C | 28 C | 2.72552 | 1.44229
30 C | 29 C | 2.71386 | 1.43611
31 C | 30 C | 2.73620 | 1.44793
32 C | 31 C | 2.69966 | 1.42860
33 C | 20 C | 2.62542 | 1.38931
33 C | 29 C | 2.70381 | 1.43080
34 C | 19 C | 2.71164 | 1.43494
34 C | 28 C | 2.71724 | 1.43790
35 C | 34 C | 2.71764 | 1.43811
37 C | 36 C | 2.57342 | 1.36180
38 C | 15 C | 2.70398 | 1.43088
38 C | 35 C | 2.69435 | 1.42579
38 C | 37 C | 2.68775 | 1.42230
39 C | 16 C | 2.74500 | 1.45259
39 C | 36 C | 2.66073 | 1.40800
40 C | 27 C | 2.69413 | 1.42567
40 C | 39 C | 2.69164 | 1.42435
41 C | 21 C | 2.70862 | 1.43334
42 C | 41 C | 2.68430 | 1.42047
43 C | 23 C | 2.71531 | 1.43688
43 C | 42 C | 2.73831 | 1.44905
44 C | 43 C | 2.69866 | 1.42807
45 C | 25 C | 2.76235 | 1.46177
45 C | 44 C | 2.71646 | 1.43749
47 C | 37 C | 2.59777 | 1.37468
47 C | 46 C | 2.69499 | 1.42613
48 C | 35 C | 2.72964 | 1.44446
48 C | 46 C | 2.73125 | 1.44531
49 C | 48 C | 2.66565 | 1.41060
50 C | 28 C | 2.68778 | 1.42231
50 C | 49 C | 2.74914 | 1.45478
51 C | 50 C | 2.70226 | 1.42998
52 C | 30 C | 2.69918 | 1.42835
52 C | 51 C | 2.71528 | 1.43687
53 C | 52 C | 2.73951 | 1.44969
54 C | 32 C | 2.74737 | 1.45385
54 C | 53 C | 2.67097 | 1.41342
55 C | 41 C | 2.74607 | 1.45316
56 C | 40 C | 2.75429 | 1.45751
56 C | 55 C | 2.66314 | 1.40927
57 C | 56 C | 2.71524 | 1.43684
58 C | 36 C | 2.61157 | 1.38198
58 C | 57 C | 2.70109 | 1.42936
59 C | 47 C | 2.65835 | 1.40674
59 C | 58 C | 2.64839 | 1.40147
60 C | 42 C | 2.71490 | 1.43666
62 C | 61 C | 2.72163 | 1.44023
63 C | 62 C | 2.68518 | 1.42094
64 C | 63 C | 2.75612 | 1.45847
65 C | 64 C | 2.63661 | 1.39523
66 C | 62 C | 2.72483 | 1.44192
67 C | 60 C | 2.63757 | 1.39574
67 C | 66 C | 2.60572 | 1.37889
68 C | 55 C | 2.72844 | 1.44383
68 C | 67 C | 2.65586 | 1.40542
70 C | 69 C | 2.71672 | 1.43762
71 C | 70 C | 2.72468 | 1.44184
72 C | 71 C | 2.70913 | 1.43361
73 C | 72 C | 2.70107 | 1.42935
74 C | 70 C | 2.69141 | 1.42423
75 C | 74 C | 2.73203 | 1.44573
76 C | 49 C | 2.72244 | 1.44065
76 C | 75 C | 2.74270 | 1.45138
77 C | 69 C | 2.63076 | 1.39214
77 C | 76 C | 2.65058 | 1.40263
78 C | 51 C | 2.71725 | 1.43791
78 C | 77 C | 2.61587 | 1.38426
80 C | 61 C | 2.69903 | 1.42826
80 C | 79 C | 2.74362 | 1.45186
81 C | 61 C | 2.71898 | 1.43882
81 C | 68 C | 2.73535 | 1.44748
82 C | 57 C | 2.71006 | 1.43410
82 C | 81 C | 2.68776 | 1.42230
83 C | 79 C | 2.67576 | 1.41595