Hi Edo,
Thanks again for your help, most appreciated. The only output I got was the binary .db file and the sdout/stderr from the run, which is as follows:
Cheers,
Chris.
argument 1 = trial.inp
ARMCI configured for 32 cluster nodes. Network protocol is 'Cray Onesided'.
libonesided using gni version: 4980900
libonesided: blocking waits
[ds 0]: set_affinity mask=0x100
============================== echo of input deck ==============================
title "trial"
echo
start trial
memory 3000 mb
charge 0
geometry "act" units angstrom noautoz nocenter noautosym
N 21.3180396 10.3813623 28.6850161
C 21.8147068 11.3113279 29.7376918
C 20.6319942 12.0059966 30.3499915
O 20.3847089 12.0731051 31.5403187
C 22.7079310 12.3419955 29.0123171
C 23.2219992 11.5459153 27.8132692
C 21.9792362 10.7523458 27.4054042
N 29.8973941 16.0201467 24.7530414
C 28.5917908 15.4612931 24.3607538
C 27.8758578 16.5770995 23.6043449
O 27.4603375 16.4739616 22.4672174
C 27.7069154 14.9553701 25.5219776
C 27.9447744 13.5230434 25.9364212
C 29.2312437 12.9932961 26.1293832
C 26.8460124 12.6757224 26.1384662
C 29.4117696 11.6608410 26.5043088
C 27.0214409 11.3473218 26.5292972
C 28.3060751 10.8322953 26.7103159
H 24.0151915 10.8575884 28.1440035
H 23.6101608 12.1877793 27.0154246
H 23.4940762 12.7411492 29.6626496
H 22.0950450 13.1882719 28.6617177
H 22.2031253 9.8484249 26.8227945
H 21.3028903 11.3884103 26.8144260
H 22.3696280 10.7798120 30.5261904
H 19.9559374 12.4677106 29.5831263
H 21.5708543 9.4281397 28.9403090
H 25.8396189 13.0667715 25.9810487
H 26.1467619 10.7146060 26.6766510
H 28.4454712 9.7920543 27.0084079
H 30.4212078 11.2690989 26.6402848
H 30.1050070 13.6294979 25.9850668
H 28.7534791 14.6482029 23.6380002
H 30.6550819 15.3569039 24.6072789
H 29.9035954 16.3078076 25.7314061
H 27.7850169 17.5389510 24.1691503
H 27.8466808 15.6347063 26.3816460
H 26.6460072 15.0689225 25.2453273
N 19.0009069 4.5986342 27.9770563
C 18.4875629 5.9656113 27.9588378
C 19.5609945 7.0299980 27.7839922
O 20.7496008 6.7794191 27.8004374
C 17.7443006 6.2939206 29.2721515
C 16.4959290 5.4347111 29.4385868
C 15.8109336 5.6697297 30.7872162
C 14.5059327 4.8974461 30.8726231
N 13.7949961 5.1749985 32.1859910
H 14.3731129 4.8544684 32.9995756
H 12.8694381 4.6844411 32.2398364
H 13.6189774 6.2005093 32.3032352
H 13.8038725 5.1879301 30.0803819
H 14.6583242 3.8114060 30.8287279
H 16.4831144 5.3664505 31.6066369
H 15.6104722 6.7461858 30.9223527
H 16.7856308 4.3778682 29.3317056
H 15.7880200 5.6595401 28.6229374
H 18.4389377 6.1163161 30.1095682
H 17.4804896 7.3639182 29.2972474
H 17.7685826 6.0852690 27.1282341
H 19.9795615 4.6356841 28.2848407
H 19.0301155 4.2204639 27.0291637
H 19.2014040 8.0850611 27.6944695
N 24.1653139 19.2402185 19.7386477
C 23.2730439 20.0151101 20.5971221
C 23.7999933 21.4469940 20.7309942
O 23.1552363 22.3744659 21.1710676
C 23.0567266 19.4926211 22.0272011
S 22.5340309 17.7374755 22.0701469
Fe 22.2914365 17.0231441 24.2283560
Fe 22.7069936 14.9339958 25.5569928
S 24.3564074 15.9228416 24.3486796
S 21.4492359 14.9705571 23.6095423
C 22.4112741 14.3310684 22.1219127
C 24.6473263 15.0567900 22.7046574
O 19.6528337 18.2402683 24.3813174
N 23.7778149 19.5037527 25.2732601
O 21.5818818 17.1215410 27.1102191
N 19.9779351 13.7618040 26.3632666
O 24.4355100 14.9388258 27.9120903
C 20.7069033 17.7537102 24.3140202
C 23.1971973 18.5606903 24.8872355
C 22.0070163 16.6199146 26.1355977
C 21.0771665 14.1503249 26.1810741
C 23.7328988 14.9092188 26.9871646
N 23.7768757 13.9942945 22.3219472
H 23.8841343 13.1627393 22.9038360
H 24.6014300 15.8678977 21.9639161
H 25.6783879 14.6936091 22.7643189
H 21.8532973 13.4389444 21.8120513
H 22.3160469 15.1093105 21.3506393
H 23.9831760 19.5278259 22.6167128
H 22.3098322 20.1011363 22.5510139
H 24.9576898 18.8708514 20.2707720
H 23.6639827 18.4332016 19.3604183
H 22.2926652 20.0880495 20.0971808
H 24.8569172 21.5760576 20.3771914
N 20.4019828 8.8935304 21.5238069
C 20.4282100 9.8438290 22.6407595
C 19.7739944 11.1869969 22.2599937
O 19.3784802 11.9722618 23.1358270
C 21.8462633 10.1224442 23.1367495
S 22.9376077 10.5394385 21.7125489
N 19.6918187 11.3868859 20.9352263
C 19.0251132 12.5111124 20.3209448
C 17.5669951 12.1609966 19.9869944
O 17.1943131 11.0403139 19.7047744
C 19.7774970 12.9303642 19.0520667
S 18.8827853 14.2044600 18.0804179
N 14.5432665 14.0703256 18.1638651
C 15.2886603 14.3395505 16.9165735
C 15.4209957 13.0529963 16.0979955
O 14.4393775 12.5182669 15.5757374
N 16.6653310 12.4955605 16.0867740
C 16.9851714 11.2164535 15.4602383
C 16.0659955 10.0749972 15.9179955
O 15.6805791 9.1865477 15.1940956
C 18.4475051 10.8741161 15.8617119
C 18.8431639 9.4424604 15.6888058
C 19.2601803 8.6186749 16.7128490
C 18.8329287 8.6390415 14.4924332
N 19.5176411 7.3518669 16.2202032
C 19.2584734 7.3274320 14.8631207
C 18.4758128 8.8775502 13.1541228
C 19.3354433 6.2761341 13.9451951
C 18.5488172 7.8340276 12.2384304
C 18.9735612 6.5471337 12.6286074
N 20.8143014 17.7269901 14.9894345
C 21.1084517 19.1335999 14.8274044
C 22.4139937 19.3509946 14.0919960
O 23.2534836 18.4928284 13.9101377
C 21.2158548 19.9602407 16.1385982
S 19.6099102 20.0917508 17.0072315
H 24.0908806 10.3213976 22.3812866
H 22.2538331 9.2410149 23.6462173
H 21.8212905 10.9610577 23.8413002
H 19.8522005 9.4841457 23.5091801
H 19.7083874 8.1604493 21.6516639
H 21.3234937 8.4838725 21.3637538
H 19.9202666 10.5504286 20.3870804
H 19.0265475 13.3542823 21.0307528
H 20.7788973 13.2875005 19.3233140
H 19.8977336 12.0531834 18.3969265
H 16.8630005 13.0257317 20.0197138
H 19.8426301 6.5669537 16.7678547
H 19.6546897 5.2779556 14.2492239
H 19.0115654 5.7474112 11.8881007
H 18.2611032 8.0069835 11.2010415
H 18.1293142 9.8620710 12.8395050
H 19.3811238 8.8415944 17.7688980
H 19.1146564 11.5521618 15.3047317
H 18.5569619 11.1269154 16.9277301
H 16.8870961 11.2810404 14.3656140
H 15.8162709 10.1062257 17.0108409
H 17.4166807 12.9924911 16.5791283
H 14.7245534 15.0689302 16.3206370
H 16.2612829 14.7767663 17.1790657
H 15.1041823 13.4503727 18.7554140
H 13.7016149 13.5363610 17.9202289
H 21.9652977 19.5140034 16.8045408
H 21.5172966 20.9955268 15.9163555
H 20.3214776 19.6174330 14.2153713
H 22.5801259 20.4051545 13.7496938
H 21.6798781 17.2163815 15.1793697
H 20.1790217 17.5902769 15.7790174
Fe 19.2703758 16.0952012 19.1918139
Fe 19.4946457 18.6680960 18.6708421
S 21.1825894 17.1771728 18.6019255
S 17.5768155 17.4616911 18.6425744
N 17.4002356 22.4462865 23.6892629
C 16.7809669 21.4467564 22.8160107
C 15.2769957 21.4889940 23.0549935
O 14.7964875 21.4194303 24.1951518
C 17.2581692 20.0086421 23.0843778
S 16.4949161 18.7883289 21.9381482
N 14.4918426 21.5722207 21.9486178
C 13.0578701 21.4284175 22.0489908
C 12.5789965 19.9659944 22.1149938
O 11.5542320 19.6849953 22.7663366
C 12.3786236 22.1804257 20.8912678
O 13.0286422 21.7178739 19.6977602
C 12.5019901 23.6927900 21.0541198
N 13.2792377 19.0889380 21.3835851
C 12.9043396 17.6879963 21.2446220
C 12.8849964 16.9619952 22.5969937
O 12.0605896 16.0918527 22.8676786
C 13.8343905 17.0103310 20.2173157
O 13.1714948 15.8719993 19.7328655
N 13.8326344 17.3954561 23.4887197
C 13.9501894 16.8707439 24.8395583
C 12.6639964 16.9999952 25.6659928
O 12.4791213 16.3114121 26.6726317
C 15.0619591 17.6174837 25.6048418
C 16.4872638 17.2603312 25.1719776
C 16.8868735 15.8079358 25.4892471
C 17.5049577 15.1286014 24.2764674
N 17.8402806 13.7029185 24.5858844
H 18.4182101 22.3633802 23.6349244
H 17.1283178 22.2429847 24.6550348
H 18.3469703 19.9555713 22.9771783
H 16.9977171 19.7344239 24.1151019
H 17.0071861 21.7021711 21.7690751
H 14.9125940 21.5861943 21.0226711
H 12.7439382 21.8738516 23.0022564
H 11.3132815 21.8854167 20.8819898
H 13.5540614 23.9873051 21.1675399
H 12.0847878 24.2150582 20.1808581
H 11.9453226 24.0317286 21.9407116
H 12.6861469 22.2183976 18.9386863
H 14.2070092 19.3668393 21.0510695
H 11.8772606 17.6243454 20.8586604
H 14.0443882 17.7506125 19.4179518
H 14.8068714 16.7680796 20.6906832
H 13.7924719 15.3293846 19.1578733
H 14.1586085 15.7878049 24.8195972
H 14.5952949 17.9893282 23.1371267
H 14.8910705 18.6994846 25.4768310
H 14.9323572 17.3908852 26.6740143
H 17.1909251 17.9486160 25.6582978
H 16.5992983 17.4450895 24.0915179
H 17.6029937 15.7709529 26.3230338
H 15.9981239 15.2373254 25.8137414
H 16.8257763 15.1599821 23.4114935
H 18.4448047 15.6060357 23.9752036
H 18.5847044 13.6624285 25.3735987
H 16.9980869 13.1921224 24.8769540
N 11.8071678 17.9867068 25.2846615
C 10.5430687 18.1227651 25.9684916
C 9.6159973 16.9249952 25.7139928
O 8.4925464 16.8687688 26.1693630
C 9.8745254 19.4425795 25.5803815
C 10.7133566 20.6336378 26.0418182
C 10.1512609 21.9764667 25.5719534
C 10.9244821 23.1623409 26.1231820
N 10.7826157 23.1893106 27.6510666
H 10.0501103 16.1227968 25.0722898
H 10.7340831 18.1038717 27.0572145
H 9.7645205 19.4867780 24.4859488
H 8.8696794 19.4656294 26.0262491
H 11.7423992 20.5260270 25.6650855
H 10.7774385 20.5782885 27.1501111
H 10.2172462 22.0214296 24.4741832
H 9.0792062 22.0757826 25.8200300
H 12.0008500 23.0757046 25.9218896
H 11.0197330 22.2484243 28.0109370
H 9.8114685 23.3932060 27.9258367
H 11.4044969 23.8800480 28.0928353
H 18.2833773 13.1907952 23.7868145
H 11.8956965 18.4038415 24.3517090
H 10.5610437 24.1331309 25.7653061
Fe 18.1133862 17.8821254 20.7161721
Fe 20.7377935 17.6177255 20.7035535
S 19.6210626 19.5727041 20.6452659
S 19.2694299 16.0233788 21.3641811
O 23.8482419 11.7837976 24.5451644
O 24.3226197 10.6975239 24.9541018
end
basis "ao basis" spherical
* library Def2-TZVP
end
basis "cd basis" spherical
* library "Ahlrichs Coulomb Fitting"
end
set geometry "act"
dft
xc becke88 perdew86
# xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
# cam 0.5 cam_alpha 0.1 cam_beta 0.9
# disp vdw 3
direct
# convergence energy 1e-6
# convergence diis 12
convergence lshift 0.8
convergence damp 70
convergence ncydp 70
convergence ncysh 70
# cgmin
iterations 3
mulliken
odft
vectors output trial.movecs
mult -2
end
task dft energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
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 = nid02455
program = /work/z03/z03/armstroc/nwchem/nwchem-6.3-src.2013-05-28/bin/LINUX64/nwchem
date = Mon Sep 30 08:03:33 2013
compiled = Fri_Sep_27_18:12:35_2013
source = /work/z03/z03/armstroc/nwchem/nwchem-6.3-src.2013-05-28
nwchem branch = 6.3
nwchem revision = 24277
ga revision = 10379
input = trial.inp
prefix = trial.
data base = ./trial.db
status = startup
nproc = 256
time left = -1s
Memory information
------------------
heap = 98304001 doubles = 750.0 Mbytes
stack = 98304001 doubles = 750.0 Mbytes
global = 196608000 doubles = 1500.0 Mbytes (distinct from heap & stack)
total = 393216002 doubles = 3000.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
trial
-----
Scaling coordinates for geometry "act" by 1.889725989
(inverse scale = 0.529177249)
Geometry "act" -> ""
--------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 21.31803960 10.38136230 28.68501610
2 C 6.0000 21.81470680 11.31132790 29.73769180
3 C 6.0000 20.63199420 12.00599660 30.34999150
4 O 8.0000 20.38470890 12.07310510 31.54031870
5 C 6.0000 22.70793100 12.34199550 29.01231710
6 C 6.0000 23.22199920 11.54591530 27.81326920
7 C 6.0000 21.97923620 10.75234580 27.40540420
8 N 7.0000 29.89739410 16.02014670 24.75304140
9 C 6.0000 28.59179080 15.46129310 24.36075380
10 C 6.0000 27.87585780 16.57709950 23.60434490
11 O 8.0000 27.46033750 16.47396160 22.46721740
12 C 6.0000 27.70691540 14.95537010 25.52197760
13 C 6.0000 27.94477440 13.52304340 25.93642120
14 C 6.0000 29.23124370 12.99329610 26.12938320
15 C 6.0000 26.84601240 12.67572240 26.13846620
16 C 6.0000 29.41176960 11.66084100 26.50430880
17 C 6.0000 27.02144090 11.34732180 26.52929720
18 C 6.0000 28.30607510 10.83229530 26.71031590
19 H 1.0000 24.01519150 10.85758840 28.14400350
20 H 1.0000 23.61016080 12.18777930 27.01542460
21 H 1.0000 23.49407620 12.74114920 29.66264960
22 H 1.0000 22.09504500 13.18827190 28.66171770
23 H 1.0000 22.20312530 9.84842490 26.82279450
24 H 1.0000 21.30289030 11.38841030 26.81442600
25 H 1.0000 22.36962800 10.77981200 30.52619040
26 H 1.0000 19.95593740 12.46771060 29.58312630
27 H 1.0000 21.57085430 9.42813970 28.94030900
28 H 1.0000 25.83961890 13.06677150 25.98104870
29 H 1.0000 26.14676190 10.71460600 26.67665100
30 H 1.0000 28.44547120 9.79205430 27.00840790
31 H 1.0000 30.42120780 11.26909890 26.64028480
32 H 1.0000 30.10500700 13.62949790 25.98506680
33 H 1.0000 28.75347910 14.64820290 23.63800020
34 H 1.0000 30.65508190 15.35690390 24.60727890
35 H 1.0000 29.90359540 16.30780760 25.73140610
36 H 1.0000 27.78501690 17.53895100 24.16915030
37 H 1.0000 27.84668080 15.63470630 26.38164600
38 H 1.0000 26.64600720 15.06892250 25.24532730
39 N 7.0000 19.00090690 4.59863420 27.97705630
40 C 6.0000 18.48756290 5.96561130 27.95883780
41 C 6.0000 19.56099450 7.02999800 27.78399220
42 O 8.0000 20.74960080 6.77941910 27.80043740
43 C 6.0000 17.74430060 6.29392060 29.27215150
44 C 6.0000 16.49592900 5.43471110 29.43858680
45 C 6.0000 15.81093360 5.66972970 30.78721620
46 C 6.0000 14.50593270 4.89744610 30.87262310
47 N 7.0000 13.79499610 5.17499850 32.18599100
48 H 1.0000 14.37311290 4.85446840 32.99957560
49 H 1.0000 12.86943810 4.68444110 32.23983640
50 H 1.0000 13.61897740 6.20050930 32.30323520
51 H 1.0000 13.80387250 5.18793010 30.08038190
52 H 1.0000 14.65832420 3.81140600 30.82872790
53 H 1.0000 16.48311440 5.36645050 31.60663690
54 H 1.0000 15.61047220 6.74618580 30.92235270
55 H 1.0000 16.78563080 4.37786820 29.33170560
56 H 1.0000 15.78802000 5.65954010 28.62293740
57 H 1.0000 18.43893770 6.11631610 30.10956820
58 H 1.0000 17.48048960 7.36391820 29.29724740
59 H 1.0000 17.76858260 6.08526900 27.12823410
60 H 1.0000 19.97956150 4.63568410 28.28484070
61 H 1.0000 19.03011550 4.22046390 27.02916370
62 H 1.0000 19.20140400 8.08506110 27.69446950
63 N 7.0000 24.16531390 19.24021850 19.73864770
64 C 6.0000 23.27304390 20.01511010 20.59712210
65 C 6.0000 23.79999330 21.44699400 20.73099420
66 O 8.0000 23.15523630 22.37446590 21.17106760
67 C 6.0000 23.05672660 19.49262110 22.02720110
68 S 16.0000 22.53403090 17.73747550 22.07014690
69 Fe 26.0000 22.29143650 17.02314410 24.22835600
70 Fe 26.0000 22.70699360 14.93399580 25.55699280
71 S 16.0000 24.35640740 15.92284160 24.34867960
72 S 16.0000 21.44923590 14.97055710 23.60954230
73 C 6.0000 22.41127410 14.33106840 22.12191270
74 C 6.0000 24.64732630 15.05679000 22.70465740
75 O 8.0000 19.65283370 18.24026830 24.38131740
76 N 7.0000 23.77781490 19.50375270 25.27326010
77 O 8.0000 21.58188180 17.12154100 27.11021910
78 N 7.0000 19.97793510 13.76180400 26.36326660
79 O 8.0000 24.43551000 14.93882580 27.91209030
80 C 6.0000 20.70690330 17.75371020 24.31402020
81 C 6.0000 23.19719730 18.56069030 24.88723550
82 C 6.0000 22.00701630 16.61991460 26.13559770
83 C 6.0000 21.07716650 14.15032490 26.18107410
84 C 6.0000 23.73289880 14.90921880 26.98716460
85 N 7.0000 23.77687570 13.99429450 22.32194720
86 H 1.0000 23.88413430 13.16273930 22.90383600
87 H 1.0000 24.60143000 15.86789770 21.96391610
88 H 1.0000 25.67838790 14.69360910 22.76431890
89 H 1.0000 21.85329730 13.43894440 21.81205130
90 H 1.0000 22.31604690 15.10931050 21.35063930
91 H 1.0000 23.98317600 19.52782590 22.61671280
92 H 1.0000 22.30983220 20.10113630 22.55101390
93 H 1.0000 24.95768980 18.87085140 20.27077200
94 H 1.0000 23.66398270 18.43320160 19.36041830
95 H 1.0000 22.29266520 20.08804950 20.09718080
96 H 1.0000 24.85691720 21.57605760 20.37719140
97 N 7.0000 20.40198280 8.89353040 21.52380690
98 C 6.0000 20.42821000 9.84382900 22.64075950
99 C 6.0000 19.77399440 11.18699690 22.25999370
100 O 8.0000 19.37848020 11.97226180 23.13582700
101 C 6.0000 21.84626330 10.12244420 23.13674950
102 S 16.0000 22.93760770 10.53943850 21.71254890
103 N 7.0000 19.69181870 11.38688590 20.93522630
104 C 6.0000 19.02511320 12.51111240 20.32094480
105 C 6.0000 17.56699510 12.16099660 19.98699440
106 O 8.0000 17.19431310 11.04031390 19.70477440
107 C 6.0000 19.77749700 12.93036420 19.05206670
108 S 16.0000 18.88278530 14.20446000 18.08041790
109 N 7.0000 14.54326650 14.07032560 18.16386510
110 C 6.0000 15.28866030 14.33955050 16.91657350
111 C 6.0000 15.42099570 13.05299630 16.09799550
112 O 8.0000 14.43937750 12.51826690 15.57573740
113 N 7.0000 16.66533100 12.49556050 16.08677400
114 C 6.0000 16.98517140 11.21645350 15.46023830
115 C 6.0000 16.06599550 10.07499720 15.91799550
116 O 8.0000 15.68057910 9.18654770 15.19409560
117 C 6.0000 18.44750510 10.87411610 15.86171190
118 C 6.0000 18.84316390 9.44246040 15.68880580
119 C 6.0000 19.26018030 8.61867490 16.71284900
120 C 6.0000 18.83292870 8.63904150 14.49243320
121 N 7.0000 19.51764110 7.35186690 16.22020320
122 C 6.0000 19.25847340 7.32743200 14.86312070
123 C 6.0000 18.47581280 8.87755020 13.15412280
124 C 6.0000 19.33544330 6.27613410 13.94519510
125 C 6.0000 18.54881720 7.83402760 12.23843040
126 C 6.0000 18.97356120 6.54713370 12.62860740
127 N 7.0000 20.81430140 17.72699010 14.98943450
128 C 6.0000 21.10845170 19.13359990 14.82740440
129 C 6.0000 22.41399370 19.35099460 14.09199600
130 O 8.0000 23.25348360 18.49282840 13.91013770
131 C 6.0000 21.21585480 19.96024070 16.13859820
132 S 16.0000 19.60991020 20.09175080 17.00723150
133 H 1.0000 24.09088060 10.32139760 22.38128660
134 H 1.0000 22.25383310 9.24101490 23.64621730
135 H 1.0000 21.82129050 10.96105770 23.84130020
136 H 1.0000 19.85220050 9.48414570 23.50918010
137 H 1.0000 19.70838740 8.16044930 21.65166390
138 H 1.0000 21.32349370 8.48387250 21.36375380
139 H 1.0000 19.92026660 10.55042860 20.38708040
140 H 1.0000 19.02654750 13.35428230 21.03075280
141 H 1.0000 20.77889730 13.28750050 19.32331400
142 H 1.0000 19.89773360 12.05318340 18.39692650
143 H 1.0000 16.86300050 13.02573170 20.01971380
144 H 1.0000 19.84263010 6.56695370 16.76785470
145 H 1.0000 19.65468970 5.27795560 14.24922390
146 H 1.0000 19.01156540 5.74741120 11.88810070
147 H 1.0000 18.26110320 8.00698350 11.20104150
148 H 1.0000 18.12931420 9.86207100 12.83950500
149 H 1.0000 19.38112380 8.84159440 17.76889800
150 H 1.0000 19.11465640 11.55216180 15.30473170
151 H 1.0000 18.55696190 11.12691540 16.92773010
152 H 1.0000 16.88709610 11.28104040 14.36561400
153 H 1.0000 15.81627090 10.10622570 17.01084090
154 H 1.0000 17.41668070 12.99249110 16.57912830
155 H 1.0000 14.72455340 15.06893020 16.32063700
156 H 1.0000 16.26128290 14.77676630 17.17906570
157 H 1.0000 15.10418230 13.45037270 18.75541400
158 H 1.0000 13.70161490 13.53636100 17.92022890
159 H 1.0000 21.96529770 19.51400340 16.80454080
160 H 1.0000 21.51729660 20.99552680 15.91635550
161 H 1.0000 20.32147760 19.61743300 14.21537130
162 H 1.0000 22.58012590 20.40515450 13.74969380
163 H 1.0000 21.67987810 17.21638150 15.17936970
164 H 1.0000 20.17902170 17.59027690 15.77901740
165 Fe 26.0000 19.27037580 16.09520120 19.19181390
166 Fe 26.0000 19.49464570 18.66809600 18.67084210
167 S 16.0000 21.18258940 17.17717280 18.60192550
168 S 16.0000 17.57681550 17.46169110 18.64257440
169 N 7.0000 17.40023560 22.44628650 23.68926290
170 C 6.0000 16.78096690 21.44675640 22.81601070
171 C 6.0000 15.27699570 21.48899400 23.05499350
172 O 8.0000 14.79648750 21.41943030 24.19515180
173 C 6.0000 17.25816920 20.00864210 23.08437780
174 S 16.0000 16.49491610 18.78832890 21.93814820
175 N 7.0000 14.49184260 21.57222070 21.94861780
176 C 6.0000 13.05787010 21.42841750 22.04899080
177 C 6.0000 12.57899650 19.96599440 22.11499380
178 O 8.0000 11.55423200 19.68499530 22.76633660
179 C 6.0000 12.37862360 22.18042570 20.89126780
180 O 8.0000 13.02864220 21.71787390 19.69776020
181 C 6.0000 12.50199010 23.69279000 21.05411980
182 N 7.0000 13.27923770 19.08893800 21.38358510
183 C 6.0000 12.90433960 17.68799630 21.24462200
184 C 6.0000 12.88499640 16.96199520 22.59699370
185 O 8.0000 12.06058960 16.09185270 22.86767860
186 C 6.0000 13.83439050 17.01033100 20.21731570
187 O 8.0000 13.17149480 15.87199930 19.73286550
188 N 7.0000 13.83263440 17.39545610 23.48871970
189 C 6.0000 13.95018940 16.87074390 24.83955830
190 C 6.0000 12.66399640 16.99999520 25.66599280
191 O 8.0000 12.47912130 16.31141210 26.67263170
192 C 6.0000 15.06195910 17.61748370 25.60484180
193 C 6.0000 16.48726380 17.26033120 25.17197760
194 C 6.0000 16.88687350 15.80793580 25.48924710
195 C 6.0000 17.50495770 15.12860140 24.27646740
196 N 7.0000 17.84028060 13.70291850 24.58588440
197 H 1.0000 18.41821010 22.36338020 23.63492440
198 H 1.0000 17.12831780 22.24298470 24.65503480
199 H 1.0000 18.34697030 19.95557130 22.97717830
200 H 1.0000 16.99771710 19.73442390 24.11510190
201 H 1.0000 17.00718610 21.70217110 21.76907510
202 H 1.0000 14.91259400 21.58619430 21.02267110
203 H 1.0000 12.74393820 21.87385160 23.00225640
204 H 1.0000 11.31328150 21.88541670 20.88198980
205 H 1.0000 13.55406140 23.98730510 21.16753990
206 H 1.0000 12.08478780 24.21505820 20.18085810
207 H 1.0000 11.94532260 24.03172860 21.94071160
208 H 1.0000 12.68614690 22.21839760 18.93868630
209 H 1.0000 14.20700920 19.36683930 21.05106950
210 H 1.0000 11.87726060 17.62434540 20.85866040
211 H 1.0000 14.04438820 17.75061250 19.41795180
212 H 1.0000 14.80687140 16.76807960 20.69068320
213 H 1.0000 13.79247190 15.32938460 19.15787330
214 H 1.0000 14.15860850 15.78780490 24.81959720
215 H 1.0000 14.59529490 17.98932820 23.13712670
216 H 1.0000 14.89107050 18.69948460 25.47683100
217 H 1.0000 14.93235720 17.39088520 26.67401430
218 H 1.0000 17.19092510 17.94861600 25.65829780
219 H 1.0000 16.59929830 17.44508950 24.09151790
220 H 1.0000 17.60299370 15.77095290 26.32303380
221 H 1.0000 15.99812390 15.23732540 25.81374140
222 H 1.0000 16.82577630 15.15998210 23.41149350
223 H 1.0000 18.44480470 15.60603570 23.97520360
224 H 1.0000 18.58470440 13.66242850 25.37359870
225 H 1.0000 16.99808690 13.19212240 24.87695400
226 N 7.0000 11.80716780 17.98670680 25.28466150
227 C 6.0000 10.54306870 18.12276510 25.96849160
228 C 6.0000 9.61599730 16.92499520 25.71399280
229 O 8.0000 8.49254640 16.86876880 26.16936300
230 C 6.0000 9.87452540 19.44257950 25.58038150
231 C 6.0000 10.71335660 20.63363780 26.04181820
232 C 6.0000 10.15126090 21.97646670 25.57195340
233 C 6.0000 10.92448210 23.16234090 26.12318200
234 N 7.0000 10.78261570 23.18931060 27.65106660
235 H 1.0000 10.05011030 16.12279680 25.07228980
236 H 1.0000 10.73408310 18.10387170 27.05721450
237 H 1.0000 9.76452050 19.48677800 24.48594880
238 H 1.0000 8.86967940 19.46562940 26.02624910
239 H 1.0000 11.74239920 20.52602700 25.66508550
240 H 1.0000 10.77743850 20.57828850 27.15011110
241 H 1.0000 10.21724620 22.02142960 24.47418320
242 H 1.0000 9.07920620 22.07578260 25.82003000
243 H 1.0000 12.00085000 23.07570460 25.92188960
244 H 1.0000 11.01973300 22.24842430 28.01093700
245 H 1.0000 9.81146850 23.39320600 27.92583670
246 H 1.0000 11.40449690 23.88004800 28.09283530
247 H 1.0000 18.28337730 13.19079520 23.78681450
248 H 1.0000 11.89569650 18.40384150 24.35170900
249 H 1.0000 10.56104370 24.13313090 25.76530610
250 Fe 26.0000 18.11338620 17.88212540 20.71617210
251 Fe 26.0000 20.73779350 17.61772550 20.70355350
252 S 16.0000 19.62106260 19.57270410 20.64526590
253 S 16.0000 19.26942990 16.02337880 21.36418110
254 O 8.0000 23.84824190 11.78379760 24.54516440
255 O 8.0000 24.32261970 10.69752390 24.95410180
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
S 31.972070
Fe 55.934900
Effective nuclear repulsion energy (a.u.) 51194.2459595798
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
43838.2991828381 34852.4082338440 51324.1714484885
XYZ format geometry
-------------------
255
act
N 21.31803960 10.38136230 28.68501610
C 21.81470680 11.31132790 29.73769180
C 20.63199420 12.00599660 30.34999150
O 20.38470890 12.07310510 31.54031870
C 22.70793100 12.34199550 29.01231710
C 23.22199920 11.54591530 27.81326920
C 21.97923620 10.75234580 27.40540420
N 29.89739410 16.02014670 24.75304140
C 28.59179080 15.46129310 24.36075380
C 27.87585780 16.57709950 23.60434490
O 27.46033750 16.47396160 22.46721740
C 27.70691540 14.95537010 25.52197760
C 27.94477440 13.52304340 25.93642120
C 29.23124370 12.99329610 26.12938320
C 26.84601240 12.67572240 26.13846620
C 29.41176960 11.66084100 26.50430880
C 27.02144090 11.34732180 26.52929720
C 28.30607510 10.83229530 26.71031590
H 24.01519150 10.85758840 28.14400350
H 23.61016080 12.18777930 27.01542460
H 23.49407620 12.74114920 29.66264960
H 22.09504500 13.18827190 28.66171770
H 22.20312530 9.84842490 26.82279450
H 21.30289030 11.38841030 26.81442600
H 22.36962800 10.77981200 30.52619040
H 19.95593740 12.46771060 29.58312630
H 21.57085430 9.42813970 28.94030900
H 25.83961890 13.06677150 25.98104870
H 26.14676190 10.71460600 26.67665100
H 28.44547120 9.79205430 27.00840790
H 30.42120780 11.26909890 26.64028480
H 30.10500700 13.62949790 25.98506680
H 28.75347910 14.64820290 23.63800020
H 30.65508190 15.35690390 24.60727890
H 29.90359540 16.30780760 25.73140610
H 27.78501690 17.53895100 24.16915030
H 27.84668080 15.63470630 26.38164600
H 26.64600720 15.06892250 25.24532730
N 19.00090690 4.59863420 27.97705630
C 18.48756290 5.96561130 27.95883780
C 19.56099450 7.02999800 27.78399220
O 20.74960080 6.77941910 27.80043740
C 17.74430060 6.29392060 29.27215150
C 16.49592900 5.43471110 29.43858680
C 15.81093360 5.66972970 30.78721620
C 14.50593270 4.89744610 30.87262310
N 13.79499610 5.17499850 32.18599100
H 14.37311290 4.85446840 32.99957560
H 12.86943810 4.68444110 32.23983640
H 13.61897740 6.20050930 32.30323520
H 13.80387250 5.18793010 30.08038190
H 14.65832420 3.81140600 30.82872790
H 16.48311440 5.36645050 31.60663690
H 15.61047220 6.74618580 30.92235270
H 16.78563080 4.37786820 29.33170560
H 15.78802000 5.65954010 28.62293740
H 18.43893770 6.11631610 30.10956820
H 17.48048960 7.36391820 29.29724740
H 17.76858260 6.08526900 27.12823410
H 19.97956150 4.63568410 28.28484070
H 19.03011550 4.22046390 27.02916370
H 19.20140400 8.08506110 27.69446950
N 24.16531390 19.24021850 19.73864770
C 23.27304390 20.01511010 20.59712210
C 23.79999330 21.44699400 20.73099420
O 23.15523630 22.37446590 21.17106760
C 23.05672660 19.49262110 22.02720110
S 22.53403090 17.73747550 22.07014690
Fe 22.29143650 17.02314410 24.22835600
Fe 22.70699360 14.93399580 25.55699280
S 24.35640740 15.92284160 24.34867960
S 21.44923590 14.97055710 23.60954230
C 22.41127410 14.33106840 22.12191270
C 24.64732630 15.05679000 22.70465740
O 19.65283370 18.24026830 24.38131740
N 23.77781490 19.50375270 25.27326010
O 21.58188180 17.12154100 27.11021910
N 19.97793510 13.76180400 26.36326660
O 24.43551000 14.93882580 27.91209030
C 20.70690330 17.75371020 24.31402020
C 23.19719730 18.56069030 24.88723550
C 22.00701630 16.61991460 26.13559770
C 21.07716650 14.15032490 26.18107410
C 23.73289880 14.90921880 26.98716460
N 23.77687570 13.99429450 22.32194720
H 23.88413430 13.16273930 22.90383600
H 24.60143000 15.86789770 21.96391610
H 25.67838790 14.69360910 22.76431890
H 21.85329730 13.43894440 21.81205130
H 22.31604690 15.10931050 21.35063930
H 23.98317600 19.52782590 22.61671280
H 22.30983220 20.10113630 22.55101390
H 24.95768980 18.87085140 20.27077200
H 23.66398270 18.43320160 19.36041830
H 22.29266520 20.08804950 20.09718080
H 24.85691720 21.57605760 20.37719140
N 20.40198280 8.89353040 21.52380690
C 20.42821000 9.84382900 22.64075950
C 19.77399440 11.18699690 22.25999370
O 19.37848020 11.97226180 23.13582700
C 21.84626330 10.12244420 23.13674950
S 22.93760770 10.53943850 21.71254890
N 19.69181870 11.38688590 20.93522630
C 19.02511320 12.51111240 20.32094480
C 17.56699510 12.16099660 19.98699440
O 17.19431310 11.04031390 19.70477440
C 19.77749700 12.93036420 19.05206670
S 18.88278530 14.20446000 18.08041790
N 14.54326650 14.07032560 18.16386510
C 15.28866030 14.33955050 16.91657350
C 15.42099570 13.05299630 16.09799550
O 14.43937750 12.51826690 15.57573740
N 16.66533100 12.49556050 16.08677400
C 16.98517140 11.21645350 15.46023830
C 16.06599550 10.07499720 15.91799550
O 15.68057910 9.18654770 15.19409560
C 18.44750510 10.87411610 15.86171190
C 18.84316390 9.44246040 15.68880580
C 19.26018030 8.61867490 16.71284900
C 18.83292870 8.63904150 14.49243320
N 19.51764110 7.35186690 16.22020320
C 19.25847340 7.32743200 14.86312070
C 18.47581280 8.87755020 13.15412280
C 19.33544330 6.27613410 13.94519510
C 18.54881720 7.83402760 12.23843040
C 18.97356120 6.54713370 12.62860740
N 20.81430140 17.72699010 14.98943450
C 21.10845170 19.13359990 14.82740440
C 22.41399370 19.35099460 14.09199600
O 23.25348360 18.49282840 13.91013770
C 21.21585480 19.96024070 16.13859820
S 19.60991020 20.09175080 17.00723150
H 24.09088060 10.32139760 22.38128660
H 22.25383310 9.24101490 23.64621730
H 21.82129050 10.96105770 23.84130020
H 19.85220050 9.48414570 23.50918010
H 19.70838740 8.16044930 21.65166390
H 21.32349370 8.48387250 21.36375380
H 19.92026660 10.55042860 20.38708040
H 19.02654750 13.35428230 21.03075280
H 20.77889730 13.28750050 19.32331400
H 19.89773360 12.05318340 18.39692650
H 16.86300050 13.02573170 20.01971380
H 19.84263010 6.56695370 16.76785470
H 19.65468970 5.27795560 14.24922390
H 19.01156540 5.74741120 11.88810070
H 18.26110320 8.00698350 11.20104150
H 18.12931420 9.86207100 12.83950500
H 19.38112380 8.84159440 17.76889800
H 19.11465640 11.55216180 15.30473170
H 18.55696190 11.12691540 16.92773010
H 16.88709610 11.28104040 14.36561400
H 15.81627090 10.10622570 17.01084090
H 17.41668070 12.99249110 16.57912830
H 14.72455340 15.06893020 16.32063700
H 16.26128290 14.77676630 17.17906570
H 15.10418230 13.45037270 18.75541400
H 13.70161490 13.53636100 17.92022890
H 21.96529770 19.51400340 16.80454080
H 21.51729660 20.99552680 15.91635550
H 20.32147760 19.61743300 14.21537130
H 22.58012590 20.40515450 13.74969380
H 21.67987810 17.21638150 15.17936970
H 20.17902170 17.59027690 15.77901740
Fe 19.27037580 16.09520120 19.19181390
Fe 19.49464570 18.66809600 18.67084210
S 21.18258940 17.17717280 18.60192550
S 17.57681550 17.46169110 18.64257440
N 17.40023560 22.44628650 23.68926290
C 16.78096690 21.44675640 22.81601070
C 15.27699570 21.48899400 23.05499350
O 14.79648750 21.41943030 24.19515180
C 17.25816920 20.00864210 23.08437780
S 16.49491610 18.78832890 21.93814820
N 14.49184260 21.57222070 21.94861780
C 13.05787010 21.42841750 22.04899080
C 12.57899650 19.96599440 22.11499380
O 11.55423200 19.68499530 22.76633660
C 12.37862360 22.18042570 20.89126780
O 13.02864220 21.71787390 19.69776020
C 12.50199010 23.69279000 21.05411980
N 13.27923770 19.08893800 21.38358510
C 12.90433960 17.68799630 21.24462200
C 12.88499640 16.96199520 22.59699370
O 12.06058960 16.09185270 22.86767860
C 13.83439050 17.01033100 20.21731570
O 13.17149480 15.87199930 19.73286550
N 13.83263440 17.39545610 23.48871970
C 13.95018940 16.87074390 24.83955830
C 12.66399640 16.99999520 25.66599280
O 12.47912130 16.31141210 26.67263170
C 15.06195910 17.61748370 25.60484180
C 16.48726380 17.26033120 25.17197760
C 16.88687350 15.80793580 25.48924710
C 17.50495770 15.12860140 24.27646740
N 17.84028060 13.70291850 24.58588440
H 18.41821010 22.36338020 23.63492440
H 17.12831780 22.24298470 24.65503480
H 18.34697030 19.95557130 22.97717830
H 16.99771710 19.73442390 24.11510190
H 17.00718610 21.70217110 21.76907510
H 14.91259400 21.58619430 21.02267110
H 12.74393820 21.87385160 23.00225640
H 11.31328150 21.88541670 20.88198980
H 13.55406140 23.98730510 21.16753990
H 12.08478780 24.21505820 20.18085810
H 11.94532260 24.03172860 21.94071160
H 12.68614690 22.21839760 18.93868630
H 14.20700920 19.36683930 21.05106950
H 11.87726060 17.62434540 20.85866040
H 14.04438820 17.75061250 19.41795180
H 14.80687140 16.76807960 20.69068320
H 13.79247190 15.32938460 19.15787330
H 14.15860850 15.78780490 24.81959720
H 14.59529490 17.98932820 23.13712670
H 14.89107050 18.69948460 25.47683100
H 14.93235720 17.39088520 26.67401430
H 17.19092510 17.94861600 25.65829780
H 16.59929830 17.44508950 24.09151790
H 17.60299370 15.77095290 26.32303380
H 15.99812390 15.23732540 25.81374140
H 16.82577630 15.15998210 23.41149350
H 18.44480470 15.60603570 23.97520360
H 18.58470440 13.66242850 25.37359870
H 16.99808690 13.19212240 24.87695400
N 11.80716780 17.98670680 25.28466150
C 10.54306870 18.12276510 25.96849160
C 9.61599730 16.92499520 25.71399280
O 8.49254640 16.86876880 26.16936300
C 9.87452540 19.44257950 25.58038150
C 10.71335660 20.63363780 26.04181820
C 10.15126090 21.97646670 25.57195340
C 10.92448210 23.16234090 26.12318200
N 10.78261570 23.18931060 27.65106660
H 10.05011030 16.12279680 25.07228980
H 10.73408310 18.10387170 27.05721450
H 9.76452050 19.48677800 24.48594880
H 8.86967940 19.46562940 26.02624910
H 11.74239920 20.52602700 25.66508550
H 10.77743850 20.57828850 27.15011110
H 10.21724620 22.02142960 24.47418320
H 9.07920620 22.07578260 25.82003000
H 12.00085000 23.07570460 25.92188960
H 11.01973300 22.24842430 28.01093700
H 9.81146850 23.39320600 27.92583670
H 11.40449690 23.88004800 28.09283530
H 18.28337730 13.19079520 23.78681450
H 11.89569650 18.40384150 24.35170900
H 10.56104370 24.13313090 25.76530610
Fe 18.11338620 17.88212540 20.71617210
Fe 20.73779350 17.61772550 20.70355350
S 19.62106260 19.57270410 20.64526590
S 19.26942990 16.02337880 21.36418110
O 23.84824190 11.78379760 24.54516440
O 24.32261970 10.69752390 24.95410180
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 N | 2.81540 | 1.48985
3 C | 2 C | 2.83854 | 1.50209
4 O | 3 C | 2.30092 | 1.21759
5 C | 2 C | 2.91918 | 1.54476
6 C | 5 C | 2.88808 | 1.52831
7 C | 1 N | 2.81069 | 1.48735
7 C | 6 C | 2.89107 | 1.52989
9 C | 8 N | 2.78426 | 1.47337
10 C | 9 C | 2.88438 | 1.52635
11 O | 10 C | 2.29612 | 1.21505
12 C | 9 C | 2.91986 | 1.54512
13 C | 12 C | 2.85336 | 1.50993
14 C | 13 C | 2.65429 | 1.40459
15 C | 13 C | 2.64970 | 1.40216
16 C | 14 C | 2.63791 | 1.39592
17 C | 15 C | 2.63762 | 1.39577
18 C | 16 C | 2.63986 | 1.39696
18 C | 17 C | 2.63771 | 1.39582
19 H | 6 C | 2.08070 | 1.10106
20 H | 6 C | 2.06941 | 1.09509
21 H | 5 C | 2.07033 | 1.09557
22 H | 5 C | 2.08276 | 1.10215
23 H | 7 C | 2.07580 | 1.09847
24 H | 7 C | 2.07980 | 1.10058
25 H | 2 C | 2.08057 | 1.10099
26 H | 3 C | 2.11979 | 1.12175
27 H | 1 N | 1.92504 | 1.01869
28 H | 15 C | 2.06190 | 1.09111
29 H | 17 C | 2.05894 | 1.08954
30 H | 18 C | 2.06179 | 1.09105
31 H | 16 C | 2.06224 | 1.09129
32 H | 14 C | 2.06062 | 1.09043
33 H | 9 C | 2.07838 | 1.09983
34 H | 8 N | 1.92272 | 1.01746
35 H | 8 N | 1.92714 | 1.01980
36 H | 10 C | 2.11482 | 1.11911
37 H | 12 C | 2.08732 | 1.10456
38 H | 12 C | 2.08295 | 1.10225
40 C | 39 N | 2.75957 | 1.46030
41 C | 40 C | 2.87570 | 1.52176
42 O | 41 C | 2.29572 | 1.21484
43 C | 40 C | 2.91840 | 1.54435
44 C | 43 C | 2.88106 | 1.52459
45 C | 44 C | 2.89273 | 1.53077
46 C | 45 C | 2.87011 | 1.51880
47 N | 46 C | 2.87052 | 1.51901
48 H | 47 N | 1.98095 | 1.04827
49 H | 47 N | 1.98214 | 1.04891
50 H | 47 N | 1.97872 | 1.04709
51 H | 46 C | 2.07433 | 1.09769
52 H | 46 C | 2.07408 | 1.09756
53 H | 45 C | 2.08321 | 1.10239
54 H | 45 C | 2.08488 | 1.10327
55 H | 44 C | 2.08065 | 1.10103
56 H | 44 C | 2.08467 | 1.10316
57 H | 43 C | 2.08327 | 1.10242
58 H | 43 C | 2.08309 | 1.10233
59 H | 40 C | 2.08826 | 1.10506
60 H | 39 N | 1.93996 | 1.02658
61 H | 39 N | 1.92934 | 1.02096
62 H | 41 C | 2.11318 | 1.11825
64 C | 63 N | 2.76028 | 1.46068
65 C | 64 C | 2.89436 | 1.53163
66 O | 65 C | 2.29084 | 1.21226
67 C | 64 C | 2.90607 | 1.53783
68 S | 67 C | 3.46165 | 1.83183
69 Fe | 68 S | 4.32041 | 2.28626
70 Fe | 69 Fe | 4.74412 | 2.51048
71 S | 69 Fe | 4.42747 | 2.34291
71 S | 70 Fe | 4.29197 | 2.27121
72 S | 69 Fe | 4.35267 | 2.30333
72 S | 70 Fe | 4.38150 | 2.31859
73 C | 72 S | 3.55927 | 1.88348
74 C | 71 S | 3.55424 | 1.88082
80 C | 69 Fe | 3.30124 | 1.74694
80 C | 75 O | 2.19756 | 1.16290
81 C | 69 Fe | 3.59474 | 1.90225
81 C | 76 N | 2.21630 | 1.17282
82 C | 69 Fe | 3.72284 | 1.97004
82 C | 70 Fe | 3.61875 | 1.91496
82 C | 77 O | 2.22174 | 1.17569
83 C | 70 Fe | 3.61524 | 1.91310
83 C | 78 N | 2.22992 | 1.18002
84 C | 70 Fe | 3.32639 | 1.76025
84 C | 79 O | 2.19568 | 1.16191
85 N | 73 C | 2.68467 | 1.42067
85 N | 74 C | 2.69447 | 1.42585
86 H | 85 N | 1.92862 | 1.02058
87 H | 74 C | 2.07758 | 1.09941
88 H | 74 C | 2.06884 | 1.09478
89 H | 73 C | 2.07288 | 1.09692
90 H | 73 C | 2.07835 | 1.09981
91 H | 67 C | 2.07618 | 1.09867
92 H | 67 C | 2.07227 | 1.09660
93 H | 63 N | 1.93404 | 1.02345
94 H | 63 N | 1.93239 | 1.02258
95 H | 64 C | 2.08419 | 1.10291
96 H | 65 C | 2.12030 | 1.12202
98 C | 97 N | 2.77174 | 1.46674
99 C | 98 C | 2.91354 | 1.54178
100 O | 99 C | 2.34521 | 1.24103
101 C | 98 C | 2.88733 | 1.52791
102 S | 101 C | 3.48103 | 1.84208
103 N | 99 C | 2.53654 | 1.34228
104 C | 103 N | 2.72915 | 1.44420
105 C | 104 C | 2.90318 | 1.53630
106 O | 105 C | 2.29465 | 1.21428
107 C | 104 C | 2.89807 | 1.53359
108 S | 107 C | 3.46801 | 1.83519
110 C | 109 N | 2.79260 | 1.47778
111 C | 110 C | 2.89246 | 1.53062
112 O | 111 C | 2.33154 | 1.23380
113 N | 111 C | 2.57671 | 1.36354
114 C | 113 N | 2.75859 | 1.45978
115 C | 114 C | 2.90142 | 1.53537
116 O | 115 C | 2.28487 | 1.20910
117 C | 114 C | 2.93778 | 1.55460
118 C | 117 C | 2.82581 | 1.49535
119 C | 118 C | 2.60562 | 1.37884
120 C | 118 C | 2.72337 | 1.44114
121 N | 119 C | 2.61424 | 1.38340
122 C | 120 C | 2.69829 | 1.42787
122 C | 121 N | 2.61127 | 1.38182
123 C | 120 C | 2.65605 | 1.40552
124 C | 122 C | 2.64139 | 1.39776
125 C | 123 C | 2.62717 | 1.39024
126 C | 124 C | 2.63059 | 1.39205
126 C | 125 C | 2.66494 | 1.41023
128 C | 127 N | 2.73281 | 1.44614
129 C | 128 C | 2.86125 | 1.51411
130 O | 129 C | 2.29449 | 1.21419
131 C | 128 C | 2.93614 | 1.55374
132 S | 131 C | 3.45922 | 1.83054
133 H | 102 S | 2.55273 | 1.35085
134 H | 101 C | 2.07232 | 1.09663
135 H | 101 C | 2.07034 | 1.09558
136 H | 98 C | 2.08326 | 1.10241
137 H | 97 N | 1.92235 | 1.01727
138 H | 97 N | 1.92957 | 1.02109
139 H | 103 N | 1.93852 | 1.02582
140 H | 104 C | 2.08279 | 1.10216
141 H | 107 C | 2.07347 | 1.09723
142 H | 107 C | 2.08137 | 1.10141
143 H | 105 C | 2.10808 | 1.11555
144 H | 121 N | 1.91005 | 1.01076
145 H | 124 C | 2.06206 | 1.09120
146 H | 126 C | 2.06089 | 1.09057
147 H | 125 C | 2.06047 | 1.09035
148 H | 123 C | 2.06000 | 1.09010
149 H | 119 C | 2.05239 | 1.08608
150 H | 117 C | 2.08304 | 1.10230
151 H | 117 C | 2.08066 | 1.10104
152 H | 114 C | 2.08041 | 1.10091
153 H | 115 C | 2.11923 | 1.12145
154 H | 113 N | 1.93997 | 1.02659
155 H | 110 C | 2.07470 | 1.09789
156 H | 110 C | 2.07531 | 1.09821
157 H | 109 N | 1.93538 | 1.02416
158 H | 109 N | 1.93902 | 1.02609
159 H | 131 C | 2.07377 | 1.09739
160 H | 131 C | 2.08048 | 1.10094
161 H | 128 C | 2.09411 | 1.10815
162 H | 129 C | 2.11786 | 1.12072
163 H | 127 N | 1.93272 | 1.02275
164 H | 127 N | 1.93243 | 1.02260
165 Fe | 108 S | 4.20876 | 2.22718
166 Fe | 132 S | 4.14349 | 2.19264
166 Fe | 165 Fe | 4.97881 | 2.63467
167 S | 165 Fe | 4.29895 | 2.27490
167 S | 166 Fe | 4.25787 | 2.25317
168 S | 165 Fe | 4.24121 | 2.24435
168 S | 166 Fe | 4.28192 | 2.26590
170 C | 169 N | 2.76774 | 1.46462
171 C | 170 C | 2.87886 | 1.52343
172 O | 171 C | 2.34180 | 1.23923
173 C | 170 C | 2.90792 | 1.53880
174 S | 173 C | 3.47708 | 1.83999
175 N | 171 C | 2.56854 | 1.35921
176 C | 175 N | 2.73000 | 1.44466
177 C | 176 C | 2.91064 | 1.54025
178 O | 177 C | 2.35523 | 1.24633
179 C | 176 C | 2.90749 | 1.53858
180 O | 179 C | 2.71288 | 1.43560
181 C | 179 C | 2.88391 | 1.52610
182 N | 177 C | 2.53147 | 1.33960
183 C | 182 N | 2.75310 | 1.45688
184 C | 183 C | 2.90081 | 1.53504
185 O | 184 C | 2.32218 | 1.22885
186 C | 183 C | 2.91507 | 1.54259
187 O | 186 C | 2.65230 | 1.40354
188 N | 184 C | 2.59181 | 1.37153
189 C | 188 N | 2.74753 | 1.45393
190 C | 189 C | 2.89935 | 1.53427
191 O | 190 C | 2.33107 | 1.23355
192 C | 189 C | 2.91491 | 1.54250
193 C | 192 C | 2.89469 | 1.53180
194 C | 193 C | 2.90907 | 1.53942
195 C | 194 C | 2.87484 | 1.52130
196 N | 195 C | 2.82876 | 1.49691
197 H | 169 N | 1.93279 | 1.02279
198 H | 169 N | 1.93454 | 1.02371
199 H | 173 C | 2.06992 | 1.09535
200 H | 173 C | 2.07476 | 1.09792
201 H | 170 C | 2.08083 | 1.10113
202 H | 175 N | 1.92214 | 1.01715
203 H | 176 C | 2.07498 | 1.09803
204 H | 179 C | 2.08904 | 1.10547
205 H | 181 C | 2.07565 | 1.09839
206 H | 181 C | 2.07819 | 1.09973
207 H | 181 C | 2.07939 | 1.10036
208 H | 180 O | 1.83607 | 0.97161
209 H | 182 N | 1.93506 | 1.02399
210 H | 183 C | 2.07690 | 1.09905
211 H | 186 C | 2.09674 | 1.10955
212 H | 186 C | 2.09451 | 1.10837
213 H | 187 O | 1.89977 | 1.00532
214 H | 189 C | 2.08435 | 1.10299
215 H | 188 N | 1.94371 | 1.02857
216 H | 192 C | 2.08412 | 1.10287
217 H | 192 C | 2.07979 | 1.10058
218 H | 193 C | 2.07473 | 1.09790
219 H | 193 C | 2.08220 | 1.10185
220 H | 194 C | 2.07818 | 1.09973
221 H | 194 C | 2.08793 | 1.10488
222 H | 195 C | 2.07909 | 1.10021
223 H | 195 C | 2.07183 | 1.09636
224 H | 196 N | 2.04955 | 1.08457
225 H | 196 N | 1.94093 | 1.02710
226 N | 190 C | 2.57251 | 1.36131
227 C | 226 N | 2.72807 | 1.44363
228 C | 227 C | 2.90237 | 1.53587
229 O | 228 C | 2.29325 | 1.21353
230 C | 227 C | 2.89041 | 1.52954
231 C | 230 C | 2.88775 | 1.52813
232 C | 231 C | 2.89067 | 1.52968
233 C | 232 C | 2.87090 | 1.51922
234 N | 233 C | 2.90015 | 1.53469
235 H | 228 C | 2.10750 | 1.11524
236 H | 227 C | 2.08912 | 1.10551
237 H | 230 C | 2.08028 | 1.10083
238 H | 230 C | 2.07788 | 1.09957
239 H | 231 C | 2.08079 | 1.10111
240 H | 231 C | 2.10047 | 1.11152
241 H | 232 C | 2.07997 | 1.10067
242 H | 232 C | 2.08788 | 1.10486
243 H | 233 C | 2.07577 | 1.09845
244 H | 234 N | 1.95566 | 1.03489
245 H | 234 N | 1.94577 | 1.02966
246 H | 234 N | 1.94469 | 1.02908
247 H | 196 N | 1.97936 | 1.04743
248 H | 226 N | 1.93846 | 1.02579
249 H | 233 C | 2.07233 | 1.09663
250 Fe | 165 Fe | 4.94783 | 2.61828
250 Fe | 166 Fe | 4.89472 | 2.59017
250 Fe | 168 S | 4.12484 | 2.18277
250 Fe | 174 S | 4.19752 | 2.22123
251 Fe | 68 S | 4.27111 | 2.26017
251 Fe | 165 Fe | 4.91211 | 2.59938
251 Fe | 166 Fe | 4.92077 | 2.60396
251 Fe | 167 S | 4.14396 | 2.19289
251 Fe | 250 Fe | 4.98457 | 2.63772
252 S | 166 Fe | 4.11103 | 2.17546
252 S | 250 Fe | 4.28271 | 2.26631
252 S | 251 Fe | 4.25605 | 2.25220
253 S | 165 Fe | 4.10742 | 2.17355
253 S | 250 Fe | 4.31391 | 2.28283
253 S | 251 Fe | 4.28200 | 2.26594
255 O | 254 O | 2.36952 | 1.25390
------------------------------------------------------------------------------
number of included internuclear distances: 268
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 N | 7 C | 107.70
2 C | 1 N | 27 H | 108.92
7 C | 1 N | 27 H | 109.80
1 N | 2 C | 3 C | 108.31
1 N | 2 C | 5 C | 106.11
1 N | 2 C | 25 H | 111.88
3 C | 2 C | 5 C | 109.76
3 C | 2 C | 25 H | 109.16
5 C | 2 C | 25 H | 111.53
2 C | 3 C | 4 O | 125.73
2 C | 3 C | 26 H | 112.72
4 O | 3 C | 26 H | 121.55
2 C | 5 C | 6 C | 102.44
2 C | 5 C | 21 H | 112.29
2 C | 5 C | 22 H | 109.89
6 C | 5 C | 21 H | 114.46
6 C | 5 C | 22 H | 109.72
21 H | 5 C | 22 H | 107.94
5 C | 6 C | 7 C | 101.89
5 C | 6 C | 19 H | 109.41
5 C | 6 C | 20 H | 112.68
7 C | 6 C | 19 H | 109.94
7 C | 6 C | 20 H | 113.44
19 H | 6 C | 20 H | 109.26
1 N | 7 C | 6 C | 105.14
1 N | 7 C | 23 H | 109.98
1 N | 7 C | 24 H | 109.45
6 C | 7 C | 23 H | 113.75
6 C | 7 C | 24 H | 110.03
23 H | 7 C | 24 H | 108.42
9 C | 8 N | 34 H | 111.99
9 C | 8 N | 35 H | 111.58
34 H | 8 N | 35 H | 108.47
8 N | 9 C | 10 C | 105.68
8 N | 9 C | 12 C | 115.57
8 N | 9 C | 33 H | 108.97
10 C | 9 C | 12 C | 110.07
10 C | 9 C | 33 H | 106.48
12 C | 9 C | 33 H | 109.63
9 C | 10 C | 11 O | 124.20
9 C | 10 C | 36 H | 114.60
11 O | 10 C | 36 H | 121.17
9 C | 12 C | 13 C | 115.26
9 C | 12 C | 37 H | 108.12
9 C | 12 C | 38 H | 109.20
13 C | 12 C | 37 H | 110.48
13 C | 12 C | 38 H | 108.56
37 H | 12 C | 38 H | 104.70
12 C | 13 C | 14 C | 122.67
12 C | 13 C | 15 C | 119.30
14 C | 13 C | 15 C | 118.04
13 C | 14 C | 16 C | 121.02
13 C | 14 C | 32 H | 119.71
16 C | 14 C | 32 H | 119.26
13 C | 15 C | 17 C | 121.13
13 C | 15 C | 28 H | 119.04
17 C | 15 C | 28 H | 119.83
14 C | 16 C | 18 C | 120.22
14 C | 16 C | 31 H | 119.72
18 C | 16 C | 31 H | 120.06
15 C | 17 C | 18 C | 120.21
15 C | 17 C | 29 H | 119.32
18 C | 17 C | 29 H | 120.47
16 C | 18 C | 17 C | 119.37
16 C | 18 C | 30 H | 120.31
17 C | 18 C | 30 H | 120.32
40 C | 39 N | 60 H | 107.76
40 C | 39 N | 61 H | 110.19
60 H | 39 N | 61 H | 105.33
39 N | 40 C | 41 C | 114.09
39 N | 40 C | 43 C | 110.95
39 N | 40 C | 59 H | 109.84
41 C | 40 C | 43 C | 106.77
41 C | 40 C | 59 H | 107.27
43 C | 40 C | 59 H | 107.64
40 C | 41 C | 42 O | 122.98
40 C | 41 C | 62 H | 116.25
42 O | 41 C | 62 H | 120.68
40 C | 43 C | 44 C | 111.54
40 C | 43 C | 57 H | 107.97
40 C | 43 C | 58 H | 109.93
44 C | 43 C | 57 H | 110.01
44 C | 43 C | 58 H | 110.40
57 H | 43 C | 58 H | 106.85
43 C | 44 C | 45 C | 112.09
43 C | 44 C | 55 H | 108.36
43 C | 44 C | 56 H | 109.26
45 C | 44 C | 55 H | 110.53
45 C | 44 C | 56 H | 109.45
55 H | 44 C | 56 H | 107.02
44 C | 45 C | 46 C | 110.85
44 C | 45 C | 53 H | 109.86
44 C | 45 C | 54 H | 109.82
46 C | 45 C | 53 H | 110.01
46 C | 45 C | 54 H | 109.46
53 H | 45 C | 54 H | 106.75
45 C | 46 C | 47 N | 110.97
45 C | 46 C | 51 H | 111.99
45 C | 46 C | 52 H | 112.43
47 N | 46 C | 51 H | 106.04
47 N | 46 C | 52 H | 106.28
51 H | 46 C | 52 H | 108.77
46 C | 47 N | 48 H | 110.92
46 C | 47 N | 49 H | 111.83
46 C | 47 N | 50 H | 110.76
48 H | 47 N | 49 H | 107.69
48 H | 47 N | 50 H | 107.77
49 H | 47 N | 50 H | 107.70
64 C | 63 N | 93 H | 111.03
64 C | 63 N | 94 H | 109.67
93 H | 63 N | 94 H | 106.68
63 N | 64 C | 65 C | 109.70
63 N | 64 C | 67 C | 116.89
63 N | 64 C | 95 H | 108.16
65 C | 64 C | 67 C | 106.54
65 C | 64 C | 95 H | 106.48
67 C | 64 C | 95 H | 108.60
64 C | 65 C | 66 O | 124.33
64 C | 65 C | 96 H | 113.83
66 O | 65 C | 96 H | 121.83
64 C | 67 C | 68 S | 112.80
64 C | 67 C | 91 H | 111.68
64 C | 67 C | 92 H | 110.58
68 S | 67 C | 91 H | 105.00
68 S | 67 C | 92 H | 109.03
91 H | 67 C | 92 H | 107.47
67 C | 68 S | 69 Fe | 110.60
67 C | 68 S | 251 Fe | 105.27
69 Fe | 68 S | 251 Fe | 118.03
68 S | 69 Fe | 70 Fe | 137.91
68 S | 69 Fe | 71 S | 95.84
68 S | 69 Fe | 72 S | 93.65
68 S | 69 Fe | 80 C | 90.68
68 S | 69 Fe | 81 C | 91.37
68 S | 69 Fe | 82 C | 173.30
69 Fe | 71 S | 70 Fe | 65.90
69 Fe | 72 S | 70 Fe | 65.80
70 Fe | 69 Fe | 80 C | 118.18
70 Fe | 69 Fe | 81 C | 114.24
69 Fe | 82 C | 70 Fe | 80.50
71 S | 69 Fe | 72 S | 85.27
71 S | 69 Fe | 80 C | 173.37
71 S | 69 Fe | 81 C | 86.68
71 S | 69 Fe | 82 C | 88.93
72 S | 69 Fe | 80 C | 93.11
72 S | 69 Fe | 81 C | 170.91
72 S | 69 Fe | 82 C | 91.43
80 C | 69 Fe | 81 C | 94.41
80 C | 69 Fe | 82 C | 84.67
81 C | 69 Fe | 82 C | 84.19
70 Fe | 71 S | 69 Fe | 65.90
70 Fe | 72 S | 69 Fe | 65.80
70 Fe | 82 C | 69 Fe | 80.50
69 Fe | 70 Fe | 83 C | 111.87
69 Fe | 70 Fe | 84 C | 122.56
71 S | 70 Fe | 72 S | 86.57
71 S | 70 Fe | 82 C | 92.46
71 S | 70 Fe | 83 C | 166.07
71 S | 70 Fe | 84 C | 90.87
72 S | 70 Fe | 82 C | 92.38
72 S | 70 Fe | 83 C | 79.53
72 S | 70 Fe | 84 C | 177.20
82 C | 70 Fe | 83 C | 87.17
82 C | 70 Fe | 84 C | 88.85
83 C | 70 Fe | 84 C | 103.04
69 Fe | 71 S | 70 Fe | 65.90
69 Fe | 71 S | 74 C | 107.92
70 Fe | 71 S | 74 C | 112.14
69 Fe | 72 S | 70 Fe | 65.80
69 Fe | 72 S | 73 C | 109.15
70 Fe | 72 S | 73 C | 112.39
72 S | 73 C | 85 N | 117.40
72 S | 73 C | 89 H | 103.85
72 S | 73 C | 90 H | 105.63
85 N | 73 C | 89 H | 109.63
85 N | 73 C | 90 H | 110.47
89 H | 73 C | 90 H | 109.47
71 S | 74 C | 85 N | 118.90
71 S | 74 C | 87 H | 104.05
71 S | 74 C | 88 H | 104.52
85 N | 74 C | 87 H | 110.09
85 N | 74 C | 88 H | 110.02
87 H | 74 C | 88 H | 108.71
69 Fe | 80 C | 75 O | 179.49
69 Fe | 81 C | 76 N | 178.51
69 Fe | 82 C | 70 Fe | 80.50
69 Fe | 82 C | 77 O | 140.12
70 Fe | 82 C | 77 O | 139.31
70 Fe | 83 C | 78 N | 168.19
70 Fe | 84 C | 79 O | 177.24
73 C | 85 N | 74 C | 116.61
73 C | 85 N | 86 H | 111.99
74 C | 85 N | 86 H | 112.95
98 C | 97 N | 137 H | 112.54
98 C | 97 N | 138 H | 111.29
137 H | 97 N | 138 H | 110.24
97 N | 98 C | 99 C | 111.64
97 N | 98 C | 101 C | 112.45
97 N | 98 C | 136 H | 112.28
99 C | 98 C | 101 C | 108.37
99 C | 98 C | 136 H | 104.90
101 C | 98 C | 136 H | 106.78
98 C | 99 C | 100 O | 120.81
98 C | 99 C | 103 N | 113.54
100 O | 99 C | 103 N | 125.65
98 C | 101 C | 102 S | 109.89
98 C | 101 C | 134 H | 110.44
98 C | 101 C | 135 H | 109.10
102 S | 101 C | 134 H | 108.72
102 S | 101 C | 135 H | 109.72
134 H | 101 C | 135 H | 108.96
101 C | 102 S | 133 H | 94.96
99 C | 103 N | 104 C | 124.33
99 C | 103 N | 139 H | 113.10
104 C | 103 N | 139 H | 120.68
103 N | 104 C | 105 C | 110.68
103 N | 104 C | 107 C | 109.77
103 N | 104 C | 140 H | 108.72
105 C | 104 C | 107 C | 110.37
105 C | 104 C | 140 H | 108.40
107 C | 104 C | 140 H | 108.85
104 C | 105 C | 106 O | 123.51
104 C | 105 C | 143 H | 114.58
106 O | 105 C | 143 H | 121.91
104 C | 107 C | 108 S | 112.87
104 C | 107 C | 141 H | 109.40
104 C | 107 C | 142 H | 109.15
108 S | 107 C | 141 H | 110.48
108 S | 107 C | 142 H | 106.93
141 H | 107 C | 142 H | 107.86
107 C | 108 S | 165 Fe | 103.91
110 C | 109 N | 157 H | 108.76
110 C | 109 N | 158 H | 107.95
157 H | 109 N | 158 H | 105.75
109 N | 110 C | 111 C | 109.99
109 N | 110 C | 155 H | 108.66
109 N | 110 C | 156 H | 108.51
111 C | 110 C | 155 H | 108.21
111 C | 110 C | 156 H | 112.70
155 H | 110 C | 156 H | 108.68
110 C | 111 C | 112 O | 121.46
110 C | 111 C | 113 N | 115.27
112 O | 111 C | 113 N | 123.05
111 C | 113 N | 114 C | 124.17
111 C | 113 N | 154 H | 117.78
114 C | 113 N | 154 H | 118.01
113 N | 114 C | 115 C | 113.10
113 N | 114 C | 117 C | 106.75
113 N | 114 C | 152 H | 110.84
115 C | 114 C | 117 C | 108.81
115 C | 114 C | 152 H | 106.66
117 C | 114 C | 152 H | 110.70
114 C | 115 C | 116 O | 123.96
114 C | 115 C | 153 H | 113.78
116 O | 115 C | 153 H | 122.20
114 C | 117 C | 118 C | 115.46
114 C | 117 C | 150 H | 107.66
114 C | 117 C | 151 H | 107.04
118 C | 117 C | 150 H | 111.74
118 C | 117 C | 151 H | 107.79
150 H | 117 C | 151 H | 106.73
117 C | 118 C | 119 C | 124.48
117 C | 118 C | 120 C | 128.89
119 C | 118 C | 120 C | 106.60
118 C | 119 C | 121 N | 109.81
118 C | 119 C | 149 H | 129.29
121 N | 119 C | 149 H | 120.90
118 C | 120 C | 122 C | 107.13
118 C | 120 C | 123 C | 134.24
122 C | 120 C | 123 C | 118.61
119 C | 121 N | 122 C | 109.33
119 C | 121 N | 144 H | 125.31
122 C | 121 N | 144 H | 125.36
120 C | 122 C | 121 N | 107.13
120 C | 122 C | 124 C | 122.47
121 N | 122 C | 124 C | 130.39
120 C | 123 C | 125 C | 119.11
120 C | 123 C | 148 H | 120.59
125 C | 123 C | 148 H | 120.30
122 C | 124 C | 126 C | 117.41
122 C | 124 C | 145 H | 121.41
126 C | 124 C | 145 H | 121.17
123 C | 125 C | 126 C | 121.23
123 C | 125 C | 147 H | 119.59
126 C | 125 C | 147 H | 119.17
124 C | 126 C | 125 C | 121.17
124 C | 126 C | 146 H | 119.37
125 C | 126 C | 146 H | 119.46
128 C | 127 N | 163 H | 109.53
128 C | 127 N | 164 H | 110.05
163 H | 127 N | 164 H | 108.40
127 N | 128 C | 129 C | 111.68
127 N | 128 C | 131 C | 115.91
127 N | 128 C | 161 H | 110.01
129 C | 128 C | 131 C | 105.90
129 C | 128 C | 161 H | 106.34
131 C | 128 C | 161 H | 106.43
128 C | 129 C | 130 O | 124.57
128 C | 129 C | 162 H | 114.28
130 O | 129 C | 162 H | 121.10
128 C | 131 C | 132 S | 112.21
128 C | 131 C | 159 H | 110.06
128 C | 131 C | 160 H | 110.42
132 S | 131 C | 159 H | 109.90
132 S | 131 C | 160 H | 105.57
159 H | 131 C | 160 H | 108.54
131 C | 132 S | 166 Fe | 111.07
108 S | 165 Fe | 166 Fe | 138.17
108 S | 165 Fe | 167 S | 114.88
108 S | 165 Fe | 168 S | 105.27
108 S | 165 Fe | 250 Fe | 142.47
108 S | 165 Fe | 251 Fe | 152.34
108 S | 165 Fe | 253 S | 118.07
165 Fe | 167 S | 166 Fe | 71.16
165 Fe | 168 S | 166 Fe | 71.48
165 Fe | 250 Fe | 166 Fe | 60.77
165 Fe | 251 Fe | 166 Fe | 60.84
166 Fe | 165 Fe | 253 S | 103.29
167 S | 165 Fe | 168 S | 106.33
167 S | 165 Fe | 250 Fe | 101.41
165 Fe | 167 S | 251 Fe | 71.13
167 S | 165 Fe | 253 S | 105.98
165 Fe | 168 S | 250 Fe | 72.50
168 S | 165 Fe | 251 Fe | 102.22
168 S | 165 Fe | 253 S | 105.33
250 Fe | 165 Fe | 251 Fe | 60.73
165 Fe | 253 S | 250 Fe | 71.92
165 Fe | 253 S | 251 Fe | 71.64
132 S | 166 Fe | 165 Fe | 142.05
132 S | 166 Fe | 167 S | 111.53
132 S | 166 Fe | 168 S | 112.38
132 S | 166 Fe | 250 Fe | 145.51
132 S | 166 Fe | 251 Fe | 146.01
132 S | 166 Fe | 252 S | 114.55
166 Fe | 167 S | 165 Fe | 71.16
166 Fe | 168 S | 165 Fe | 71.48
166 Fe | 250 Fe | 165 Fe | 60.77
166 Fe | 251 Fe | 165 Fe | 60.84
165 Fe | 166 Fe | 252 S | 103.39
167 S | 166 Fe | 168 S | 106.34
167 S | 166 Fe | 250 Fe | 102.88
166 Fe | 167 S | 251 Fe | 71.69
167 S | 166 Fe | 252 S | 105.03
166 Fe | 168 S | 250 Fe | 71.19
168 S | 166 Fe | 251 Fe | 101.48
168 S | 166 Fe | 252 S | 106.37
250 Fe | 166 Fe | 251 Fe | 61.04
166 Fe | 252 S | 250 Fe | 71.31
166 Fe | 252 S | 251 Fe | 72.02
165 Fe | 167 S | 166 Fe | 71.16
165 Fe | 167 S | 251 Fe | 71.13
166 Fe | 167 S | 251 Fe | 71.69
165 Fe | 168 S | 166 Fe | 71.48
165 Fe | 168 S | 250 Fe | 72.50
166 Fe | 168 S | 250 Fe | 71.19
170 C | 169 N | 197 H | 109.50
170 C | 169 N | 198 H | 108.34
197 H | 169 N | 198 H | 107.36
169 N | 170 C | 171 C | 107.76
169 N | 170 C | 173 C | 113.75
169 N | 170 C | 201 H | 108.77
171 C | 170 C | 173 C | 107.74
171 C | 170 C | 201 H | 110.21
173 C | 170 C | 201 H | 108.60
170 C | 171 C | 172 O | 121.71
170 C | 171 C | 175 N | 116.38
172 O | 171 C | 175 N | 121.89
170 C | 173 C | 174 S | 112.49
170 C | 173 C | 199 H | 109.66
170 C | 173 C | 200 H | 108.88
174 S | 173 C | 199 H | 108.62
174 S | 173 C | 200 H | 108.71
199 H | 173 C | 200 H | 108.40
173 C | 174 S | 250 Fe | 108.12
171 C | 175 N | 176 C | 120.71
171 C | 175 N | 202 H | 120.19
176 C | 175 N | 202 H | 118.37
175 N | 176 C | 177 C | 113.96
175 N | 176 C | 179 C | 109.71
175 N | 176 C | 203 H | 107.68
177 C | 176 C | 179 C | 111.04
177 C | 176 C | 203 H | 105.02
179 C | 176 C | 203 H | 109.19
176 C | 177 C | 178 O | 119.48
176 C | 177 C | 182 N | 115.83
178 O | 177 C | 182 N | 124.58
176 C | 179 C | 180 O | 105.56
176 C | 179 C | 181 C | 111.62
176 C | 179 C | 204 H | 107.54
180 O | 179 C | 181 C | 111.80
180 O | 179 C | 204 H | 110.08
181 C | 179 C | 204 H | 110.08
179 C | 180 O | 208 H | 108.90
179 C | 181 C | 205 H | 110.74
179 C | 181 C | 206 H | 110.81
179 C | 181 C | 207 H | 110.51
205 H | 181 C | 206 H | 108.54
205 H | 181 C | 207 H | 108.59
206 H | 181 C | 207 H | 107.55
177 C | 182 N | 183 C | 123.17
177 C | 182 N | 209 H | 118.24
183 C | 182 N | 209 H | 117.59
182 N | 183 C | 184 C | 111.96
182 N | 183 C | 186 C | 109.32
182 N | 183 C | 210 H | 109.25
184 C | 183 C | 186 C | 112.74
184 C | 183 C | 210 H | 105.68
186 C | 183 C | 210 H | 107.71
183 C | 184 C | 185 O | 122.51
183 C | 184 C | 188 N | 114.50
185 O | 184 C | 188 N | 122.96
183 C | 186 C | 187 O | 107.54
183 C | 186 C | 211 H | 107.51
183 C | 186 C | 212 H | 109.91
187 O | 186 C | 211 H | 112.45
187 O | 186 C | 212 H | 112.62
211 H | 186 C | 212 H | 106.71
186 C | 187 O | 213 H | 110.09
184 C | 188 N | 189 C | 123.08
184 C | 188 N | 215 H | 118.20
189 C | 188 N | 215 H | 117.78
188 N | 189 C | 190 C | 113.72
188 N | 189 C | 192 C | 110.15
188 N | 189 C | 214 H | 110.66
190 C | 189 C | 192 C | 107.23
190 C | 189 C | 214 H | 104.53
192 C | 189 C | 214 H | 110.37
189 C | 190 C | 191 O | 121.21
189 C | 190 C | 226 N | 115.96
191 O | 190 C | 226 N | 122.61
189 C | 192 C | 193 C | 114.68
189 C | 192 C | 216 H | 107.80
189 C | 192 C | 217 H | 107.30
193 C | 192 C | 216 H | 109.88
193 C | 192 C | 217 H | 109.64
216 H | 192 C | 217 H | 107.25
192 C | 193 C | 194 C | 113.78
192 C | 193 C | 218 H | 108.97
192 C | 193 C | 219 H | 109.43
194 C | 193 C | 218 H | 109.50
194 C | 193 C | 219 H | 109.51
218 H | 193 C | 219 H | 105.31
193 C | 194 C | 195 C | 111.25
193 C | 194 C | 220 H | 110.92
193 C | 194 C | 221 H | 109.81
195 C | 194 C | 220 H | 108.96
195 C | 194 C | 221 H | 109.29
220 H | 194 C | 221 H | 106.48
194 C | 195 C | 196 N | 110.58
194 C | 195 C | 222 H | 111.30
194 C | 195 C | 223 H | 111.89
196 N | 195 C | 222 H | 109.15
196 N | 195 C | 223 H | 106.23
222 H | 195 C | 223 H | 107.50
195 C | 196 N | 224 H | 109.84
195 C | 196 N | 225 H | 110.40
195 C | 196 N | 247 H | 113.75
224 H | 196 N | 225 H | 109.78
224 H | 196 N | 247 H | 104.21
225 H | 196 N | 247 H | 108.66
190 C | 226 N | 227 C | 119.13
190 C | 226 N | 248 H | 119.68
227 C | 226 N | 248 H | 117.91
226 N | 227 C | 228 C | 112.12
226 N | 227 C | 230 C | 110.11
226 N | 227 C | 236 H | 108.28
228 C | 227 C | 230 C | 111.53
228 C | 227 C | 236 H | 104.72
230 C | 227 C | 236 H | 109.89
227 C | 228 C | 229 O | 122.19
227 C | 228 C | 235 H | 114.92
229 O | 228 C | 235 H | 122.88
227 C | 230 C | 231 C | 110.85
227 C | 230 C | 237 H | 109.30
227 C | 230 C | 238 H | 108.34
231 C | 230 C | 237 H | 108.89
231 C | 230 C | 238 H | 111.28
237 H | 230 C | 238 H | 108.12
230 C | 231 C | 232 C | 112.94
230 C | 231 C | 239 H | 109.48
230 C | 231 C | 240 H | 107.09
232 C | 231 C | 239 H | 108.91
232 C | 231 C | 240 H | 111.79
239 H | 231 C | 240 H | 106.40
231 C | 232 C | 233 C | 112.75
231 C | 232 C | 241 H | 108.67
231 C | 232 C | 242 H | 111.50
233 C | 232 C | 241 H | 107.43
233 C | 232 C | 242 H | 110.01
241 H | 232 C | 242 H | 106.17
232 C | 233 C | 234 N | 109.14
232 C | 233 C | 243 H | 111.76
232 C | 233 C | 249 H | 113.82
234 N | 233 C | 243 H | 105.93
234 N | 233 C | 249 H | 106.18
243 H | 233 C | 249 H | 109.56
233 C | 234 N | 244 H | 108.00
233 C | 234 N | 245 H | 110.88
233 C | 234 N | 246 H | 112.54
244 H | 234 N | 245 H | 107.66
244 H | 234 N | 246 H | 108.81
245 H | 234 N | 246 H | 108.81
165 Fe | 250 Fe | 166 Fe | 60.77
250 Fe | 168 S | 165 Fe | 72.50
165 Fe | 250 Fe | 174 S | 157.03
250 Fe | 165 Fe | 251 Fe | 60.73
165 Fe | 250 Fe | 252 S | 101.36
250 Fe | 253 S | 165 Fe | 71.92
250 Fe | 168 S | 166 Fe | 71.19
166 Fe | 250 Fe | 174 S | 134.36
250 Fe | 166 Fe | 251 Fe | 61.04
250 Fe | 252 S | 166 Fe | 71.31
166 Fe | 250 Fe | 253 S | 101.61
168 S | 250 Fe | 174 S | 114.97
168 S | 250 Fe | 251 Fe | 102.75
168 S | 250 Fe | 252 S | 106.11
168 S | 250 Fe | 253 S | 103.73
174 S | 250 Fe | 251 Fe | 140.22
174 S | 250 Fe | 252 S | 101.40
174 S | 250 Fe | 253 S | 123.03
250 Fe | 252 S | 251 Fe | 71.43
250 Fe | 253 S | 251 Fe | 70.88
252 S | 250 Fe | 253 S | 106.22
68 S | 251 Fe | 165 Fe | 146.24
68 S | 251 Fe | 166 Fe | 146.10
68 S | 251 Fe | 167 S | 115.40
68 S | 251 Fe | 250 Fe | 141.49
68 S | 251 Fe | 252 S | 111.33
68 S | 251 Fe | 253 S | 112.09
165 Fe | 251 Fe | 166 Fe | 60.84
251 Fe | 167 S | 165 Fe | 71.13
251 Fe | 165 Fe | 250 Fe | 60.73
165 Fe | 251 Fe | 252 S | 102.33
251 Fe | 253 S | 165 Fe | 71.64
251 Fe | 167 S | 166 Fe | 71.69
251 Fe | 166 Fe | 250 Fe | 61.04
251 Fe | 252 S | 166 Fe | 72.02
166 Fe | 251 Fe | 253 S | 101.66
167 S | 251 Fe | 250 Fe | 103.09
167 S | 251 Fe | 252 S | 104.49
167 S | 251 Fe | 253 S | 105.63
251 Fe | 252 S | 250 Fe | 71.43
251 Fe | 253 S | 250 Fe | 70.88
252 S | 251 Fe | 253 S | 107.28
166 Fe | 252 S | 250 Fe | 71.31
166 Fe | 252 S | 251 Fe | 72.02
250 Fe | 252 S | 251 Fe | 71.43
165 Fe | 253 S | 250 Fe | 71.92
165 Fe | 253 S | 251 Fe | 71.64
250 Fe | 253 S | 251 Fe | 70.88
------------------------------------------------------------------------------
number of included internuclear angles: 550
==============================================================================
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* Def2-TZVP on all atoms
Summary of "cd basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* Ahlrichs Coulomb Fitting on all atoms
perdew86 is a nonlocal functional; adding perdew81 local functional.
NWChem DFT Module
-----------------
trial
Basis "ao basis" -> "ao basis" (spherical)
-----
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.97308006E+04 0.000219
1 S 2.95789587E+03 0.001696
1 S 6.73221336E+02 0.008795
1 S 1.90682495E+02 0.035359
1 S 6.22954419E+01 0.110958
1 S 2.26541612E+01 0.249830
2 S 8.97914774E+00 0.406239
2 S 3.68630024E+00 0.243382
3 S 8.46600768E-01 1.000000
4 S 3.36471338E-01 1.000000
5 S 1.36476537E-01 1.000000
6 P 4.92003805E+01 0.005555
6 P 1.13467905E+01 0.038052
6 P 3.42739724E+00 0.149537
6 P 1.17855251E+00 0.349493
7 P 4.16422050E-01 1.000000
8 P 1.42608260E-01 1.000000
9 D 1.65400000E+00 1.000000
10 D 4.69000000E-01 1.000000
11 F 1.09300000E+00 1.000000
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.35753497E+04 0.000222
1 S 2.03523337E+03 0.001723
1 S 4.63225624E+02 0.008926
1 S 1.31200196E+02 0.035728
1 S 4.28530159E+01 0.110763
1 S 1.55841858E+01 0.242956
2 S 6.20671385E+00 0.414403
2 S 2.57648965E+00 0.237450
3 S 5.76963394E-01 1.000000
4 S 2.29728314E-01 1.000000
5 S 9.51644400E-02 1.000000
6 P 3.46972322E+01 0.005333
6 P 7.95826228E+00 0.035864
6 P 2.37808269E+00 0.142159
6 P 8.14332082E-01 0.342705
7 P 2.88875473E-01 1.000000
8 P 1.00568237E-01 1.000000
9 D 1.09700000E+00 1.000000
10 D 3.18000000E-01 1.000000
11 F 7.61000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.70323826E+04 0.000217
1 S 4.05238714E+03 0.001684
1 S 9.22327227E+02 0.008740
1 S 2.61240710E+02 0.035240
1 S 8.53546414E+01 0.111535
1 S 3.10350352E+01 0.255890
2 S 1.22608607E+01 0.397687
2 S 4.99870760E+00 0.246278
3 S 1.17031082E+00 1.000000
4 S 4.64747410E-01 1.000000
5 S 1.85045364E-01 1.000000
6 P 6.32749548E+01 0.006069
6 P 1.46270494E+01 0.041913
6 P 4.45012235E+00 0.161538
6 P 1.52757996E+00 0.357070
7 P 5.29351179E-01 1.000000
8 P 1.74784213E-01 1.000000
9 D 2.31400000E+00 1.000000
10 D 6.45000000E-01 1.000000
11 F 1.42800000E+00 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.40613410E+01 0.006025
1 S 5.12357460E+00 0.045021
1 S 1.16466260E+00 0.201897
2 S 3.27230410E-01 1.000000
3 S 1.03072410E-01 1.000000
4 P 8.00000000E-01 1.000000
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.07009281E+04 0.000547
1 S 9.10261069E+03 0.004230
1 S 2.07141660E+03 0.021748
1 S 5.86024768E+02 0.085100
1 S 1.90553950E+02 0.247991
1 S 6.76303843E+01 0.467036
1 S 2.51273069E+01 0.364346
2 S 1.12574630E+02 0.021670
2 S 3.47955542E+01 0.093602
2 S 6.51155562E+00 -0.260680
3 S 3.23990323E+00 1.284209
3 S 1.54771609E+00 0.660364
4 S 4.05410301E-01 1.000000
5 S 1.45506511E-01 1.000000
6 P 5.64367160E+02 0.002480
6 P 1.33426244E+02 0.019678
6 P 4.24682712E+01 0.089980
6 P 1.56165276E+01 0.257059
6 P 6.10939885E+00 0.435152
7 P 2.44041602E+00 1.000000
8 P 8.38822013E-01 1.000000
9 P 3.12887469E-01 1.000000
10 P 1.07701090E-01 1.000000
11 D 3.75600000E+00 0.200000
11 D 8.12000000E-01 1.000000
12 D 2.73000000E-01 1.000000
13 F 5.57000000E-01 1.000000
Fe (Iron)
---------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.00784846E+05 0.000228
1 S 4.50889706E+04 0.001768
1 S 1.02625163E+04 0.009193
1 S 2.90528973E+03 0.037355
1 S 9.46114871E+02 0.121511
1 S 3.39878329E+02 0.288189
1 S 1.31944256E+02 0.411266
1 S 5.21114941E+01 0.215186
2 S 3.29488393E+02 -0.024745
2 S 1.01923327E+02 -0.116831
2 S 1.62404627E+01 0.552936
2 S 6.88406758E+00 0.536016
3 S 1.04706938E+01 -0.229127
3 S 1.73600396E+00 0.711593
4 S 7.25772890E-01 1.000000
5 S 1.15955282E-01 1.000000
6 S 4.19682277E-02 1.000000
7 P 1.58539600E+03 0.002379
7 P 3.75380065E+02 0.019253
7 P 1.20318165E+02 0.090022
7 P 4.47887490E+01 0.257982
7 P 1.78292786E+01 0.414926
7 P 7.22471538E+00 0.242075
8 P 2.81432198E+01 -0.029042
8 P 3.87432414E+00 0.553123
8 P 1.54107523E+00 0.967711
9 P 5.82856153E-01 1.000000
10 P 1.34915000E-01 1.000000
11 D 6.19966750E+01 0.011972
11 D 1.78737326E+01 0.073210
11 D 6.27447829E+00 0.231031
11 D 2.35523372E+00 0.399107
12 D 8.54322399E-01 1.000000
13 D 2.78692544E-01 1.000000
14 D 9.10000000E-02 1.000000
15 F 1.59800000E+00 1.000000
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N Def2-TZVP 11 31 5s3p2d1f
C Def2-TZVP 11 31 5s3p2d1f
O Def2-TZVP 11 31 5s3p2d1f
H Def2-TZVP 4 6 3s1p
S Def2-TZVP 13 37 5s5p2d1f
Fe Def2-TZVP 15 45 6s4p4d1f
Basis "cd basis" -> "cd basis" (spherical)
-----
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 7.91076935E+02 0.415675
1 S 2.29450184E+02 1.147507
1 S 7.28869600E+01 3.019358
2 S 2.51815960E+01 1.000000
3 S 9.37169700E+00 1.000000
4 S 3.71065500E+00 1.000000
5 S 1.53946300E+00 1.000000
6 S 6.57553000E-01 1.000000
7 S 2.83654000E-01 1.000000
8 P 4.70739194E-01 1.000000
9 P 1.12977407E+00 1.000000
10 P 2.83008403E+00 1.000000
11 D 5.83298650E+00 1.000000
12 D 1.73268650E+00 1.000000
13 D 5.45242500E-01 1.000000
14 F 1.82648000E+00 1.000000
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.91553927E+02 0.315820
1 S 1.72117940E+02 0.875039
1 S 5.47992590E+01 2.307605
2 S 1.89590940E+01 1.000000
3 S 7.05993000E+00 1.000000
4 S 2.79484900E+00 1.000000
5 S 1.15863400E+00 1.000000
6 S 4.94324000E-01 1.000000
7 S 2.12969000E-01 1.000000
8 P 3.27847358E-01 1.000000
9 P 7.86833659E-01 1.000000
10 P 1.97101832E+00 1.000000
11 D 4.01330100E+00 1.000000
12 D 1.24750500E+00 1.000000
13 D 4.08148000E-01 1.000000
14 F 9.00000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.57843253E+02 0.562496
1 S 2.81967425E+02 1.491090
1 S 9.01998320E+01 3.865477
2 S 3.11382990E+01 1.000000
3 S 1.14937320E+01 1.000000
4 S 4.48404900E+00 1.000000
5 S 1.82350400E+00 1.000000
6 S 7.60903000E-01 1.000000
7 S 3.20292000E-01 1.000000
8 P 6.14708863E-01 1.000000
9 P 1.47530127E+00 1.000000
10 P 3.69562968E+00 1.000000
11 D 7.65267200E+00 1.000000
12 D 2.21786800E+00 1.000000
13 D 6.82337000E-01 1.000000
14 F 2.19178082E+00 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.30813000E+00 0.034466
1 S 2.30671800E+00 0.122534
2 S 7.52012000E-01 1.000000
3 S 2.73978000E-01 1.000000
4 P 2.03270400E+00 1.000000
5 P 7.90252000E-01 1.000000
6 D 2.01954800E+00 1.000000
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.61293769E+03 1.812849
1 S 1.05965142E+03 4.848051
1 S 3.39294845E+02 12.116657
1 S 1.18353236E+02 9.703995
1 S 4.48197300E+01 -1.163965
1 S 1.83337610E+01 2.396814
1 S 8.04530900E+00 6.538239
1 S 3.75400800E+00 1.554187
2 S 1.84237700E+00 1.000000
3 S 9.38931000E-01 1.000000
4 S 4.89798000E-01 1.000000
5 S 2.57531000E-01 1.000000
6 P 4.17418710E+01 -0.033273
6 P 1.41566423E+01 0.088869
6 P 5.22660844E+00 -0.075237
6 P 2.06003711E+00 0.071588
7 P 8.46259376E-01 1.000000
8 P 3.52608073E-01 1.000000
9 D 2.87156260E+01 0.043105
9 D 8.62660000E+00 0.003700
9 D 2.85055000E+00 -0.026035
9 D 1.00201100E+00 0.072264
10 D 3.59873000E-01 1.000000
11 F 1.00456621E+00 1.000000
12 G 1.10000000E+00 1.000000
Fe (Iron)
---------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.32807469E+04 2.494159
1 S 4.55593194E+03 5.391327
1 S 1.64524364E+03 15.576809
1 S 6.24601709E+02 24.829660
1 S 2.48866093E+02 12.599002
1 S 1.03853491E+02 -5.270933
1 S 4.52786130E+01 13.844333
1 S 2.05643930E+01 15.491830
1 S 9.69677400E+00 -5.520290
1 S 4.72897700E+00 2.295266
2 S 2.37510000E+00 4.116182
2 S 1.22274400E+00 1.232459
3 S 6.41992000E-01 1.000000
4 S 3.41923000E-01 1.000000
5 S 1.83693000E-01 1.000000
6 S 9.89740000E-02 1.000000
7 P 3.08055495E+00 1.000000
8 P 1.15428468E+00 1.000000
9 P 4.67852091E-01 1.000000
10 P 1.94938371E-01 1.000000
11 D 1.00827020E+01 0.051132
11 D 4.06361600E+00 0.083874
11 D 1.67243900E+00 0.060422
12 D 6.93210000E-01 1.000000
13 F 7.30487863E-01 1.000000
14 F 1.82621966E+00 1.000000
15 F 4.74817111E+00 1.000000
16 G 1.82835490E+01 0.083538
16 G 6.21035900E+00 0.142507
16 G 2.26352000E+00 0.079576
17 G 8.45580000E-01 1.000000
Summary of "cd basis" -> "cd basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
N Ahlrichs Coulomb Fitting 14 38 7s3p3d1f
C Ahlrichs Coulomb Fitting 14 38 7s3p3d1f
O Ahlrichs Coulomb Fitting 14 38 7s3p3d1f
H Ahlrichs Coulomb Fitting 6 14 3s2p1d
S Ahlrichs Coulomb Fitting 12 40 5s3p2d1f1g
Fe Ahlrichs Coulomb Fitting 17 67 6s4p2d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 255
No. of electrons : 1213
Alpha electrons : 606
Beta electrons : 607
Charge : 0
Spin multiplicity: -2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 3
This is a Direct SCF calculation.
AO basis - number of functions: 5005
number of shells: 1997
A Charge density fitting basis will be used.
CD basis - number of functions: 6958
number of shells: 2590
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Perdew 1981 Correlation Functional 1.000 local
Perdew 1986 Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 23.0 434
C 0.70 49 25.0 434
O 0.60 49 22.0 434
H 0.35 45 23.0 434
S 1.00 88 24.0 590
Fe 1.40 112 20.0 590
Grid pruning is: on
Number of quadrature shells: 12814
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping(70%) Levelshifting(0.8) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 70 iters 70 iters 3 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
CqGetEvent failed in Wait; err 11
#0 0x32182CD in _gfortrani_show_backtrace at backtrace.c:260
#1 0x32017C6 in _gfortrani_backtrace_handler at compile_options.c:129
#2 0x333A8DF in system
#3 0x333A88B in raise at pt-raise.c:42
#4 0x334F940 in abort at abort.c:92
#5 0x31FE337 in onesided_wait
#6 0x2A4C27C in PARMCI_Wait
#7 0x294F4B1 in ngai_get_common
#8 0x29529BC in pnga_get
#9 0x289239A in ga_get_
#10 0x29EF871 in ga_to_sl_
#11 0x29F17CC in ga_llt_f_
#12 0x29F2791 in ga_cholesky_
#13 0x5D0A80 in dft_main0d_ at dft_main0d.F:359
#14 0x5C5CDD in nwdft_ at nwdft.F:342
#15 0x5C5FE2 in dft_energy_ at nwdft.F:18
#16 0x415407 in task_energy_doit_ at task_energy.F:268
#17 0x416D56 in task_energy_ at task_energy.F:111
#18 0x409623 in task_ at task.F:356
#19 0x4022A0 in nwchem at nwchem.F:263
_pmiu_daemon(SIGCHLD): [NID 01646] [c13-1c1s7n2] [Mon Sep 30 08:05:40 2013] PE RANK 51 exit signal Aborted
[NID 01646] 2013-09-30 08:05:40 Apid 5891462: initiated application termination
Application 5891462 exit codes: 134
Application 5891462 exit signals: Killed
Application 5891462 resources: utime ~93s, stime ~63s
Chris.
|