-
Notifications
You must be signed in to change notification settings - Fork 0
/
rubredoxin_gga.inp
2941 lines (2941 loc) · 146 KB
/
rubredoxin_gga.inp
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
&FORCE_EVAL
METHOD QS
&DFT
CHARGE 0
LSD
MULTIPLICITY 6
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
! WFN_RESTART_FILE_NAME restart_gga.wfn
&MGRID
CUTOFF 300
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-15
&END QS
&SCF
EPS_SCF 6.0E-8
MAX_SCF 60
SCF_GUESS RESTART
&OT
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
EPS_SCF 6.0E-8
MAX_SCF 20
&END
&PRINT
&RESTART
FILENAME =restart_gga.wfn
&END
&END
&END SCF
&XC
@IF 1
&XC_FUNCTIONAL BLYP
&END
@ENDIF
@IF 0
&XC_FUNCTIONAL
&LYP
SCALE_C 0.81
&END
&BECKE88
SCALE_X 0.72
&END
&VWN
FUNCTIONAL_TYPE VWN5
SCALE_C 0.19
&END
&XALPHA
SCALE_X 0.08
&END
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-8
SCREEN_ON_INITIAL_P TRUE
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0
T_C_G_DATA t_c_g.dat
&END
&MEMORY
MAX_MEMORY 13000
EPS_STORAGE_SCALING 0.1
&END
FRACTION 0.20
TREAT_LSD_IN_CORE TRUE
&END
@ENDIF
&END XC
&END DFT
&SUBSYS
&CELL
ABC 31.136 28.095 30.502
&END CELL
&COORD
N 16.76600 17.20000 3.65500
H 15.92000 17.34100 3.12100
H 17.00300 18.09500 4.05700
H 17.53600 16.90600 3.07100
C 16.52500 16.26800 4.77100
H 16.29600 15.27700 4.38000
C 17.74300 16.18200 5.68100
H 18.04800 17.20200 5.91300
H 17.48400 15.67700 6.61100
C 18.87300 15.39300 5.01800
H 18.52800 14.37700 4.82800
H 19.13800 15.86100 4.07000
S 20.35700 15.30500 6.03100
C 20.83200 17.02500 5.81600
H 21.03900 17.23400 4.76700
H 19.97900 17.62100 6.14200
H 21.70400 17.28300 6.41700
C 15.33900 16.76400 5.57700
O 15.07000 17.95900 5.60100
N 14.57900 15.86500 6.20400
H 14.74400 14.86900 6.22100
C 13.37600 16.16400 6.94400
H 12.93100 17.08900 6.57700
C 12.39500 14.98500 6.78500
H 12.85700 14.06100 7.13100
H 11.51100 15.16800 7.39500
C 11.96400 14.79400 5.32500
H 12.77600 14.35700 4.74400
H 11.11600 14.10900 5.28900
C 11.55800 16.13200 4.70400
H 10.72100 16.53800 5.27300
H 12.38000 16.84800 4.69200
C 11.19600 15.92100 3.26300
H 12.03300 15.47600 2.72500
H 10.34400 15.24200 3.23600
N 10.84600 17.18500 2.64200
H 11.51900 17.93600 2.70900
H 10.49300 17.04400 1.70600
H 10.00700 17.45200 3.13800
C 13.69500 16.42900 8.38900
O 14.61300 15.84800 8.95300
N 12.94300 17.35300 8.96000
H 12.18200 17.72700 8.41000
C 12.85100 17.50300 10.39200
H 13.85300 17.46100 10.81900
C 12.19000 18.83800 10.72200
H 11.20000 18.86700 10.26500
H 12.07400 18.91400 11.80300
C 13.02800 20.01600 10.20800
H 14.00400 20.01200 10.69300
H 13.16800 19.93200 9.13100
C 12.30200 21.32200 10.51700
H 11.25400 21.22000 10.23500
H 12.37200 21.52200 11.58600
C 12.91900 22.48300 9.74500
H 13.97100 22.57400 10.01300
H 12.86900 22.25400 8.68000
N 12.21300 23.74200 10.07200
H 12.29000 23.95400 11.05600
H 12.56200 24.51900 9.52900
H 11.21900 23.63300 9.92900
C 12.03800 16.35100 10.96400
O 11.16100 15.79600 10.30400
N 12.31300 16.03900 12.21200
H 13.02000 16.58500 12.68400
C 11.56500 15.08600 13.01400
H 10.64800 14.79200 12.50300
C 12.40700 13.84100 13.29600
H 13.40900 14.13000 13.61000
H 11.94400 13.30200 14.12200
C 12.48900 12.90600 12.11400
C 13.18200 13.28800 10.95100
H 13.72100 14.22300 10.91300
C 13.18200 12.44700 9.82700
H 13.70800 12.74200 8.93100
C 12.51500 11.20400 9.88600
O 12.55200 10.36400 8.82600
H 11.93600 9.62900 8.87600
C 11.83800 10.81000 11.05800
H 11.33800 9.85400 11.09700
C 11.82500 11.66800 12.17100
H 11.30600 11.37800 13.07300
C 11.19900 15.77200 14.30700
O 11.96800 16.57900 14.81300
N 10.04400 15.45000 14.85300
H 9.46600 14.75400 14.40400
C 9.61300 15.98100 16.13400
H 10.36600 16.66600 16.52400
C 8.33200 16.78700 15.97700
H 8.50200 17.58400 15.25400
C 7.13300 15.95400 15.52000
H 6.91200 15.17600 16.25100
H 6.25200 16.58700 15.40700
H 7.36300 15.48300 14.56400
O 8.06100 17.37500 17.21000
H 7.16900 17.72600 17.15300
C 9.46200 14.85500 17.13400
O 8.97000 13.77600 16.79800
N 9.91900 15.11000 18.34500
H 10.26500 16.04700 18.49100
C 9.64300 14.33100 19.52700
H 9.88600 13.28300 19.35300
C 10.51600 14.89500 20.63000
H 11.57100 14.82600 20.36600
H 10.26000 15.94200 20.79500
S 10.19900 14.00400 22.15200
C 8.16700 14.48200 19.88600
O 7.72300 15.56500 20.28100
N 7.38100 13.42200 19.73600
H 7.77700 12.52500 19.49400
C 5.93200 13.50300 19.96300
H 5.57800 14.43400 19.52100
C 5.16600 12.35800 19.29300
H 4.09900 12.54300 19.42200
C 5.46500 12.29000 17.79200
H 5.19300 13.23900 17.32900
H 6.52400 12.10700 17.60800
H 4.87900 11.49100 17.33800
O 5.48000 11.12300 19.88900
H 4.93200 10.45000 19.47800
C 5.56600 13.56000 21.44200
O 4.42300 13.84900 21.77900
N 6.53400 13.34600 22.34000
H 7.45400 13.11800 21.99300
C 6.33600 13.47900 23.78200
H 5.32700 13.14800 24.02400
C 7.33100 12.57900 24.53200
H 8.33500 12.74300 24.13900
C 7.34400 12.87000 26.03600
H 7.66600 13.89600 26.21600
H 6.34600 12.74200 26.45300
H 8.05800 12.21900 26.54000
C 6.93100 11.11400 24.28700
H 6.97300 10.89300 23.22100
H 7.61100 10.43700 24.80600
H 5.91000 10.94500 24.62800
C 6.42300 14.93600 24.23100
O 5.55900 15.37700 24.98600
N 7.43500 15.69400 23.79000
H 8.08900 15.27200 23.14600
C 7.66500 17.05500 24.30200
H 6.87800 17.28900 25.01900
C 8.97700 17.12400 25.08400
H 8.97300 18.03500 25.68300
H 9.06500 16.25600 25.73700
S 10.39000 17.20400 23.95600
C 7.60000 18.17900 23.26300
O 7.46900 19.34700 23.63900
N 7.65900 17.85900 21.97000
H 7.76300 16.89000 21.70500
C 7.57200 18.82300 20.88100
H 7.03400 18.36600 20.05000
H 7.00900 19.69400 21.21700
C 8.91500 19.32400 20.35800
O 8.90600 20.12700 19.42500
N 10.04900 18.90300 20.93800
H 9.98800 18.28100 21.73200
C 11.37900 19.18300 20.39600
H 11.58300 20.24900 20.49300
C 12.44000 18.38700 21.16900
H 12.51500 18.76300 22.18900
H 12.11300 17.34900 21.22600
C 13.81200 18.39700 20.52000
C 14.68000 19.49400 20.68500
H 14.38200 20.34000 21.28600
C 15.94500 19.48800 20.06400
H 16.62000 20.31800 20.21900
C 16.32300 18.39200 19.25400
O 17.53800 18.32400 18.66000
H 18.07800 19.07100 18.92800
C 15.45100 17.30500 19.08000
H 15.78400 16.48700 18.45800
C 14.19800 17.30700 19.71600
H 13.52300 16.47300 19.58900
C 11.44200 18.80600 18.91700
O 11.00800 17.72400 18.53000
N 12.03800 19.67100 18.10000
H 12.44500 20.51000 18.48800
C 12.26100 19.39200 16.68700
H 11.71800 18.49100 16.40200
C 11.71300 20.53200 15.81400
H 12.12800 21.47800 16.16000
C 12.11500 20.32300 14.33900
H 11.66200 19.40200 13.97200
H 11.80500 21.18000 13.74000
H 13.19800 20.25200 14.24700
C 10.17500 20.55900 15.97000
H 9.75700 19.59900 15.66600
H 9.91700 20.70700 17.01800
C 9.51200 21.68000 15.16900
H 9.71000 21.55200 14.10400
H 8.43500 21.65200 15.33200
H 9.90500 22.63900 15.50500
C 13.74200 19.12300 16.46500
O 14.58700 19.98600 16.65300
N 14.05100 17.93000 15.97800
H 13.28300 17.31000 15.76800
C 15.32700 17.67700 15.34700
H 16.10400 18.13500 15.95900
C 15.59300 16.18100 15.28100
H 15.57000 15.77400 16.29200
H 14.81100 15.70200 14.69200
C 16.94900 15.92100 14.67300
C 18.09800 16.18600 15.43900
H 18.01000 16.52100 16.46200
C 19.36900 16.05700 14.86700
H 20.25900 16.24200 15.45100
C 19.49000 15.68800 13.51700
O 20.73100 15.58500 12.99800
H 20.67600 15.25400 12.09800
C 18.33900 15.41100 12.73900
H 18.43500 15.10300 11.70800
C 17.06500 15.53800 13.32200
H 16.17300 15.36300 12.73800
C 15.36800 18.30100 13.94800
O 14.61600 17.92100 13.04400
N 16.25900 19.26000 13.75900
H 16.86800 19.45600 14.54100
C 16.59000 19.88300 12.50300
H 15.79700 19.64200 11.79500
C 16.60900 21.40000 12.67700
H 15.66800 21.71000 13.13300
H 17.42500 21.68800 13.34000
C 16.76700 22.11700 11.35100
O 17.19100 21.57900 10.33400
N 16.33700 23.35000 11.31900
H 16.72400 23.88200 10.55300
H 16.30400 23.76500 12.24000
C 17.95000 19.35600 12.01300
O 18.98600 19.68900 12.59700
N 17.98400 18.59700 10.90700
C 16.85000 18.20600 10.08900
H 16.15400 19.02800 9.92500
H 16.34600 17.35900 10.55500
C 17.44500 17.80400 8.75300
H 17.52700 18.69400 8.13000
H 16.83400 17.04500 8.26500
C 18.84700 17.29800 9.10000
H 19.54500 17.53600 8.29800
H 18.83100 16.22500 9.28900
C 19.22500 18.04800 10.37700
H 19.64200 17.35100 11.10400
C 20.29500 19.09700 10.07400
O 21.47500 18.79200 10.18600
N 19.92000 20.32500 9.69900
H 18.93900 20.56200 9.72300
C 20.89100 21.39600 9.44600
H 21.63800 21.04000 8.73600
C 20.19500 22.63700 8.88500
H 19.32300 22.88300 9.49100
H 20.89900 23.46800 8.92400
C 19.79300 22.42200 7.43500
H 20.64600 21.97100 6.92800
H 18.94100 21.74300 7.40300
C 19.46200 23.70700 6.68100
O 19.52500 24.80600 7.30600
O 19.16800 23.56300 5.48200
C 21.64800 21.85700 10.68700
O 22.74100 22.39800 10.56800
N 21.06100 21.67000 11.86300
H 20.15700 21.22000 11.87900
C 21.66100 22.04500 13.13600
H 22.43500 22.79600 12.97900
C 20.57100 22.65400 14.02200
H 19.77400 21.92000 14.14200
H 20.98000 22.85000 15.01400
C 19.98900 23.96000 13.45800
O 20.72700 24.73400 12.79900
O 18.79100 24.19900 13.74300
C 22.32000 20.84200 13.82100
O 23.32700 20.99700 14.51200
N 21.79800 19.63300 13.58700
H 20.97200 19.58400 13.00700
C 22.16800 18.45500 14.35500
H 21.67000 17.57600 13.94600
H 23.24700 18.32400 14.27700
C 21.78600 18.59100 15.83400
O 20.90100 19.35600 16.22200
N 22.48500 17.82800 16.66400
H 23.22100 17.28500 16.23600
C 22.53500 17.94000 18.12300
H 22.19500 18.93100 18.42100
C 21.58300 16.90200 18.73900
H 20.59500 17.04600 18.30200
H 21.91900 15.90300 18.46400
C 21.49500 16.96800 20.26500
O 21.63800 18.05800 20.85500
O 21.31200 15.93400 20.93300
C 24.00300 17.78000 18.56800
O 24.39600 16.74500 19.12100
N 24.86500 18.77300 18.25100
C 24.52300 20.04200 17.62300
H 23.78400 20.58400 18.21300
H 24.13900 19.87200 16.61700
C 25.81000 20.85300 17.53700
H 25.82200 21.59600 18.33500
H 25.89400 21.34000 16.56500
C 26.94900 19.85400 17.74500
H 27.67500 20.26500 18.44600
H 27.43700 19.62800 16.79800
C 26.31100 18.58100 18.30400
H 26.57500 17.74000 17.66300
C 26.84600 18.27800 19.69900
O 27.81000 17.53100 19.83300
N 26.20500 18.80400 20.74200
H 25.31500 19.23300 20.53100
C 26.65500 18.57400 22.12500
H 27.72500 18.77800 22.17700
C 25.93800 19.50300 23.11100
H 24.86100 19.37100 23.00200
H 26.18300 19.16900 24.11900
C 26.35400 20.98200 23.00000
O 27.37500 21.32900 22.38200
O 25.70600 21.82800 23.66400
C 26.45900 17.12000 22.57600
O 27.07600 16.67800 23.54400
N 25.62900 16.36300 21.86300
H 25.14700 16.80000 21.08900
C 25.42700 14.93200 22.05200
H 25.97400 14.61100 22.93900
C 23.94400 14.69800 22.31200
H 23.38900 15.01900 21.43100
H 23.76700 13.63300 22.46100
C 23.53400 15.43200 23.58300
O 24.00500 15.12400 24.66500
N 22.64000 16.39200 23.50900
H 22.28900 16.78700 24.37000
H 22.23200 16.51300 22.59300
C 25.99800 14.10600 20.89200
O 25.63300 12.94100 20.72000
N 26.88900 14.69600 20.09400
H 27.10100 15.67000 20.25800
C 27.69400 13.98700 19.10700
H 28.62100 14.53700 18.94400
H 27.94100 13.00100 19.50000
C 27.00000 13.79900 17.76200
O 27.44500 12.97600 16.96200
N 25.89400 14.50200 17.51000
H 25.56400 15.15600 18.20600
C 25.14100 14.44200 16.25900
H 25.46300 13.57300 15.68500
C 23.63800 14.31200 16.49800
H 23.28500 15.18300 17.04900
C 22.91900 14.23500 15.14700
H 23.07400 15.14700 14.57100
H 23.29600 13.38900 14.57200
H 21.84700 14.12300 15.30800
C 23.35800 13.03200 17.29400
H 23.84800 13.07500 18.26700
H 22.28500 12.92700 17.45400
H 23.73000 12.16600 16.74700
C 25.45800 15.69100 15.46800
O 25.01600 16.79100 15.78900
N 26.28800 15.52600 14.45000
H 26.40600 14.58100 14.11300
C 26.79900 16.69200 13.74700
H 27.07500 17.43300 14.49700
C 28.04900 16.32600 12.93600
H 27.83700 15.46000 12.30900
H 28.30700 17.17000 12.29500
C 29.25700 16.03300 13.80000
O 29.20100 15.92000 15.01000
N 30.39700 15.86200 13.17900
H 31.16000 15.65800 13.80800
H 30.49700 15.96000 12.17900
C 25.70800 17.28800 12.85100
O 24.86300 16.54800 12.33700
N 25.79200 18.59900 12.55900
C 26.71000 19.56000 13.14500
H 27.73400 19.32300 12.85600
H 26.62200 19.57200 14.23200
C 26.31400 20.92000 12.58500
H 27.19400 21.53000 12.38100
H 25.65100 21.41900 13.29100
C 25.55600 20.60500 11.29800
H 26.25100 20.61300 10.45700
H 24.75700 21.32700 11.13200
C 25.01200 19.18900 11.48700
H 23.97100 19.23100 11.80700
C 25.16300 18.36800 10.19600
O 26.25900 17.89100 9.86200
N 24.06700 18.19300 9.47300
H 23.20800 18.58300 9.83600
C 23.96100 17.39600 8.25800
H 23.20400 17.85200 7.62000
H 24.91800 17.42900 7.73700
C 23.59300 15.92100 8.49200
O 23.51100 15.14900 7.54600
N 23.39900 15.49000 9.74400
H 23.40200 16.16300 10.49700
C 23.00500 14.10500 10.03400
H 23.52800 13.44400 9.34300
C 23.38500 13.67500 11.45800
H 22.82100 14.26300 12.18200
C 23.17200 12.18500 11.66200
H 23.73500 11.63900 10.90600
H 23.53500 11.90000 12.64900
H 22.11100 11.94800 11.57500
O 24.75400 13.83700 11.70200
H 24.92100 14.77100 11.55600
C 21.49800 13.94100 9.82700
O 20.69300 14.56300 10.51800
N 21.09800 13.11500 8.87000
H 21.78900 12.56400 8.38000
C 19.74900 12.62800 8.65800
H 19.10500 13.49200 8.49200
C 19.77800 11.72900 7.40500
H 20.46300 12.16400 6.67800
H 20.18800 10.76100 7.69500
C 18.43300 11.51600 6.69800
O 17.44000 12.21300 7.03000
O 18.33900 10.65900 5.80800
C 19.30200 11.84100 9.90200
O 20.08300 11.10300 10.50300
N 18.03900 11.94900 10.30100
H 17.39800 12.51400 9.76200
C 17.53900 11.33900 11.53200
H 18.05900 11.79300 12.37500
C 16.04700 11.63800 11.65300
H 15.88300 12.70500 11.50600
H 15.51100 11.10600 10.86700
C 15.48200 11.24600 12.99800
C 15.68900 12.09200 14.09900
H 16.23800 13.01400 13.98000
C 15.20700 11.73000 15.36500
H 15.38100 12.38200 16.20800
C 14.50100 10.52800 15.52900
H 14.12100 10.26500 16.50500
C 14.27800 9.68300 14.42700
H 13.70900 8.77400 14.55600
C 14.78400 10.03400 13.16200
H 14.62800 9.38100 12.31600
C 17.78200 9.82500 11.57900
O 18.11100 9.25000 12.61800
N 17.66400 9.14600 10.43500
H 17.32900 9.67900 9.64500
C 17.89600 7.71000 10.30600
H 17.22200 7.22300 11.01100
C 17.50400 7.21700 8.90400
H 17.25100 6.16400 9.02700
H 16.60000 7.71500 8.55200
C 18.58900 7.34000 7.81800
H 18.69700 8.37300 7.48800
H 19.55300 7.01000 8.20600
C 18.18800 6.44000 6.64100
H 17.69600 5.53700 7.00200
H 17.49300 6.98300 6.00100
C 19.39800 6.00500 5.82600
H 19.06300 5.47900 4.93200
H 19.94600 6.89600 5.52000
N 20.28500 5.13200 6.61500
H 19.85200 4.27800 6.93400
H 21.10200 4.89800 6.06900
H 20.69400 5.67400 7.36400
C 19.33200 7.29800 10.65000
O 19.57400 6.14900 11.02700
N 20.28700 8.20000 10.47200
H 20.05500 9.11400 10.11100
C 21.69700 7.94300 10.72400
H 21.87800 6.87000 10.67800
C 22.55000 8.58800 9.63800
H 22.35400 9.66000 9.62200
H 23.60000 8.45600 9.90000
C 22.25100 7.92900 8.27500
O 21.97900 6.67100 8.27100
O 22.17300 8.60300 7.25900
C 22.13700 8.35500 12.11800
O 23.19900 7.90900 12.53900
N 21.30000 9.06700 12.87700
H 20.40400 9.33600 12.49500
C 21.56400 9.28200 14.29800
H 22.49700 9.84000 14.37500
C 20.43400 10.08900 14.96000
H 19.48900 9.57000 14.79700
C 20.67000 10.17600 16.47800
H 20.68100 9.18200 16.92400
H 21.62200 10.66800 16.68000
H 19.86500 10.71800 16.97400
C 20.35300 11.48700 14.32200
H 21.29800 12.00900 14.47200
H 20.19300 11.38900 13.24800
C 19.19600 12.31300 14.88900
H 19.34600 12.51700 15.94900
H 19.13200 13.26400 14.36100
H 18.26900 11.75400 14.75800
C 21.69400 7.91100 14.97300
O 20.80000 7.08500 14.76400
N 22.75400 7.66900 15.77700
C 23.88800 8.54000 16.03500
H 23.60700 9.31000 16.75400
H 24.27200 8.99000 15.12000
C 24.94900 7.63100 16.64900
H 25.64800 8.17300 17.28600
H 25.47100 7.10700 15.84900
C 24.10500 6.64300 17.44700
H 23.79400 7.10600 18.38400
H 24.63000 5.70600 17.63500
C 22.89400 6.43700 16.53900
H 23.09800 5.63000 15.83500
C 21.63700 6.11800 17.34200
O 21.00500 7.00000 17.92400
N 21.23500 4.85500 17.33800
H 21.81700 4.17000 16.87800
C 19.89300 4.48900 17.81800
H 19.19200 5.23900 17.45300
C 19.48300 3.13800 17.23500
H 20.33900 2.46600 17.30200
H 18.70100 2.70700 17.86000
C 18.96400 3.19200 15.78400
O 18.56800 4.33300 15.31600
O 18.94300 2.16600 15.12100
C 19.73300 4.53000 19.35500
O 18.62400 4.37000 19.86000
N 20.80200 4.79500 20.10300
H 21.68300 5.02000 19.66300
C 20.77200 5.07500 21.53800
H 19.87600 4.61400 21.95400
C 21.99200 4.43200 22.22200
H 21.86500 4.56800 23.29600
H 21.97200 3.36200 22.01500
C 23.34900 5.01100 21.79900
O 23.44000 5.58200 20.70100
O 24.31700 4.90700 22.61400
C 20.67100 6.57000 21.88200
O 20.54900 6.91700 23.05500
N 20.67000 7.46600 20.89200
H 20.76100 7.14400 19.93900
C 20.39800 8.87700 21.11700
H 21.09700 9.25200 21.86500
C 20.62700 9.62000 19.80500
H 21.65100 9.44800 19.47500
H 19.95400 9.18100 19.06900
C 20.36000 11.08700 19.80500
C 21.25600 12.06800 20.06600
H 22.28500 11.89500 20.34400
N 20.64000 13.29100 19.89000
H 21.04600 14.19400 20.09300
C 19.32400 13.16100 19.49500
C 18.32500 14.08000 19.16900
H 18.53800 15.13900 19.20900
C 17.05000 13.60100 18.80500
H 16.25900 14.29400 18.55900
C 16.80600 12.21500 18.77700
H 15.82700 11.84600 18.50900
C 17.82300 11.30400 19.10800
H 17.64400 10.23900 19.11000
C 19.11500 11.75500 19.46700
C 18.96700 9.08100 21.63300
O 18.01300 8.40400 21.21800
N 18.81500 10.06600 22.51200
H 19.62700 10.61200 22.76200
C 17.53300 10.46000 23.08800
H 16.73500 9.90200 22.59900
C 17.46000 10.14500 24.59400
H 16.46900 10.43600 24.94300
C 17.62000 8.63700 24.82800
H 16.91200 8.08800 24.20900
H 18.63000 8.31900 24.56900
H 17.43700 8.40200 25.87700
C 18.49500 10.90900 25.43300
H 18.39800 11.98100 25.26600
H 18.32500 10.71000 26.49100
H 19.50600 10.60100 25.16300
C 17.25400 11.92700 22.81800
O 18.15600 12.72700 22.57000
N 15.98700 12.29400 22.90100
H 15.31100 11.57500 23.11900
C 15.54800 13.66900 22.83100
H 15.72600 14.03300 21.81900
C 14.06200 13.67700 23.12800
H 13.51900 13.08200 22.39300
H 13.89000 13.24700 24.11500
S 13.43300 15.36000 23.13400
C 16.29800 14.52100 23.86600
O 16.21900 14.23100 25.06100
N 17.00800 15.58800 23.45300
C 17.17000 16.02900 22.08400
H 16.20000 16.25600 21.64100
H 17.67400 15.25100 21.51100
C 18.02900 17.28800 22.12300
H 17.41200 18.15700 21.89500
H 18.85000 17.20800 21.41100
C 18.55500 17.40500 23.55300
H 18.36900 18.41200 23.92500
H 19.62100 17.17800 23.59300
C 17.78800 16.37900 24.38600
H 18.49200 15.71900 24.89300
C 16.95000 17.07400 25.45800
O 17.48000 17.35000 26.53000
N 15.66500 17.34300 25.19100
H 15.27100 17.00200 24.32600
C 14.80800 18.07400 26.11900
H 15.43500 18.69700 26.75600
C 13.85000 19.00100 25.35200
H 13.21000 18.39800 24.70800
H 13.21000 19.49000 26.08700
C 14.54400 20.07600 24.48700
H 14.99900 19.58600 23.62600
C 13.51400 21.09000 23.97200
H 13.00800 21.57400 24.80800
H 14.01100 21.84500 23.36500
H 12.76500 20.58200 23.36300
C 15.64800 20.85200 25.21800
H 16.46000 20.17600 25.48400
H 16.06000 21.61800 24.56200
H 15.25800 21.31500 26.12500
C 14.05700 17.15900 27.08800
O 13.94300 17.52100 28.25700
N 13.59100 15.98000 26.65400
H 13.76300 15.71600 25.69500
C 12.80000 15.09700 27.52600
H 12.79100 15.52400 28.52900
C 11.33800 15.05300 27.08000
H 10.75200 14.62200 27.89200
H 10.97800 16.05600 26.85100
S 11.14200 13.97300 25.65200
C 13.34600 13.68200 27.74000
O 12.84200 12.98600 28.61700
N 14.37700 13.25800 27.00200
H 14.77200 13.85100 26.28700
C 15.09700 12.02500 27.30200
H 16.12300 12.11400 26.94500
H 15.13200 11.89800 28.38400
C 14.47500 10.75900 26.71400
O 14.97700 9.66700 26.98400
N 13.39600 10.85000 25.92600
H 12.99600 11.75900 25.74500
C 12.82900 9.65500 25.28200
H 12.92700 8.83000 25.98800
C 11.33200 9.78100 24.95500
H 10.99400 8.79500 24.63300
C 10.52900 10.13400 26.21100
H 10.75300 9.42100 27.00500
H 10.79000 11.13300 26.55900
H 9.46100 10.10000 25.99800
C 11.04400 10.75800 23.81100
H 11.58600 10.46500 22.91200
H 9.97900 10.75100 23.57900
H 11.35100 11.76700 24.08500
C 13.61700 9.26700 24.03600
O 14.30200 10.08100 23.41800
N 13.48600 8.00900 23.63300
H 12.87000 7.42300 24.17800
C 14.20300 7.47700 22.48100
H 15.23200 7.83400 22.53100
H 14.21800 6.38800 22.52900
C 13.62700 7.90900 21.12800
O 12.54600 8.48400 21.02200
N 14.34200 7.55500 20.05700
H 15.18800 7.03100 20.23000
C 14.00500 7.85000 18.66700
H 13.97600 8.93400 18.54900
C 15.05700 7.26300 17.71900
H 15.18700 6.20300 17.93400
H 14.68300 7.35200 16.69900
C 16.40500 7.98200 17.81600
H 16.26800 9.03600 17.57800
H 16.79200 7.89000 18.83100
C 17.41500 7.36200 16.84800
H 18.42500 7.61600 17.17000
H 17.30800 6.27800 16.85600
C 17.19500 7.89200 15.43500
H 16.14400 7.79400 15.16300
H 17.44600 8.95200 15.41100
N 18.03600 7.16200 14.47500
H 19.01100 7.21100 14.73200
H 17.84000 6.17100 14.48700
H 17.95000 7.58500 13.56200
C 12.64800 7.30500 18.25100
O 12.01400 7.88300 17.37500
N 12.18400 6.20800 18.83300
H 12.70700 5.74700 19.56300
C 10.91300 5.58600 18.46200
H 10.92700 5.49000 17.37600
C 10.82100 4.16800 19.04300
H 9.92300 3.71500 18.62400
H 11.67400 3.59700 18.67500
C 10.75300 4.08400 20.55500
O 10.73200 5.08800 21.24800
O 10.64600 2.86200 21.00600
C 9.66700 6.43700 18.78500
O 8.60800 6.22700 18.17200
N 9.79900 7.48400 19.60100
H 10.70200 7.65700 20.01900
C 8.74300 8.46400 19.85400
H 7.77900 7.99600 19.65800
C 8.74900 8.92400 21.31400
H 9.63800 9.52800 21.49300
H 7.87200 9.55300 21.46800
C 8.70100 7.76300 22.31500
H 9.63400 7.20300 22.24500
H 8.63800 8.17900 23.32100
C 7.50800 6.82900 22.08400
O 6.36300 7.24200 22.01100
N 7.72700 5.54000 21.95200
H 6.93500 4.92700 21.82000
H 8.68700 5.22800 21.97200
C 8.85500 9.68200 18.93900
O 8.09600 10.62800 19.06100
N 9.79200 9.68400 17.99200
H 10.41700 8.89700 17.89800
C 9.84500 10.73100 16.99300
H 9.40900 11.63700 17.41200
C 11.28300 11.03700 16.58500
H 11.80400 10.10500 16.36400
H 11.26000 11.61600 15.66200
C 12.05400 11.83700 17.61000
C 12.38000 11.27800 18.86000
H 12.06400 10.28000 19.12400
C 13.11800 12.02300 19.79000
H 13.35500 11.58200 20.74700
C 13.53200 13.33000 19.47600
H 14.09200 13.90500 20.19800
C 13.19900 13.89400 18.23200
H 13.49900 14.90200 17.98500
C 12.45700 13.15000 17.30400
H 12.19300 13.59700 16.35700
C 9.03500 10.32800 15.77500
O 8.82600 9.14000 15.47700
N 8.61100 11.34100 15.04600
H 8.74500 12.27100 15.41700
C 7.92500 11.22400 13.78200
H 8.14400 10.24800 13.34700
C 6.41700 11.35900 13.99900
H 6.20600 12.25100 14.58900
H 5.93200 11.45100 13.02700
C 5.88200 10.11400 14.70400
H 6.18000 9.24600 14.11600
H 6.33000 10.00400 15.69100
C 4.36600 10.07300 14.83400
O 3.72900 11.17800 14.74600
O 3.88200 8.95600 14.93900
C 8.42300 12.27800 12.81500
O 8.74700 13.40700 13.18000
N 8.46800 11.87800 11.54600
H 8.23100 10.92600 11.30600
C 8.83600 12.77900 10.47200
H 9.83500 13.17400 10.65900
C 8.83700 11.96800 9.17500
H 9.36500 11.03700 9.38100
H 7.80200 11.74000 8.91800
C 9.50300 12.67500 7.98300
H 8.93200 13.57700 7.76300
H 10.49900 12.99000 8.29400
C 9.54900 11.68400 6.79800
O 9.40400 10.53300 6.90200
O 9.65600 12.21900 5.57000
C 7.82600 13.91700 10.38700
O 6.61400 13.67400 10.45300
N 8.33300 15.13500 10.23300
H 9.33800 15.22300 10.17300
C 7.58600 16.30800 9.80800
H 6.58100 16.26300 10.22800
C 8.28900 17.60000 10.27800
H 9.26500 17.67600 9.79800
C 7.46800 18.83700 9.89900
H 6.45900 18.75600 10.30300
H 7.94400 19.73900 10.28400
H 7.40000 18.91600 8.81400
C 8.51400 17.63300 11.79900
H 9.05900 16.74700 12.12700
H 9.10400 18.51200 12.06000
H 7.55600 17.67100 12.31700
C 7.51000 16.27500 8.28300
O 8.51000 16.51800 7.60900
N 6.34000 15.92900 7.73700
H 5.56800 15.62900 8.31500
C 6.07300 16.10200 6.30300
H 6.98500 15.85000 5.76200
C 4.95500 15.13400 5.87900
H 4.30900 14.86300 6.71400
H 4.34600 15.65700 5.14100
C 5.55500 13.88100 5.20500
H 4.93200 13.63400 4.34500
H 6.51900 14.15400 4.77500
C 5.73600 12.61800 6.08600
O 5.20700 12.49400 7.21000
O 6.41700 11.67300 5.57600
C 5.80400 17.55500 5.85000
O 5.16500 18.27800 6.68600
O 6.24200 17.93200 4.75600
Fe 11.28300 15.15600 23.72600
Na 29.92600 9.35300 9.00600
Na 8.10000 10.42700 4.71000
Na 6.28300 22.12000 27.13600
Na 27.77700 27.91100 12.95100
Na 26.41900 25.86700 24.40100
Na 13.01500 25.31900 24.39000
Na 11.63400 11.39700 4.23400
Na 30.99500 10.64400 14.19700
Na 0.73800 9.92400 19.50000
O 22.95300 19.20600 4.64100
H 23.57400 18.66600 5.13000
H 23.04600 20.08000 5.02000
O 16.64000 14.08900 8.79200
H 15.82900 14.59100 8.71000
H 16.60300 13.45300 8.07800
O 7.00300 9.31800 10.79400
H 6.56600 8.66700 11.34300
H 7.46600 8.80300 10.13400
O 20.43500 14.53400 23.00200
H 20.78700 15.09100 22.30800
H 19.66900 14.11600 22.60900
O 22.33700 25.04800 1.37000
H 22.29800 24.42700 0.64200
H 21.48800 24.96000 1.80500
O 19.50800 21.89900 3.34300
H 19.98700 21.23000 3.83400
H 19.35900 22.60000 3.97700
O 17.34600 25.01800 9.17700
H 17.11000 25.75900 9.73400
H 18.16600 25.28200 8.76100
O 23.20900 27.52500 23.34800
H 23.32300 27.51400 22.39800
H 22.40700 28.02900 23.48700
O 21.45300 19.66800 27.53200
H 20.92900 20.00800 28.25700
H 22.15000 20.31300 27.41700
O 22.48200 24.95600 24.33100
H 21.80800 24.88600 23.65500
H 23.02600 25.69200 24.05100
O 5.38700 5.94700 26.56800
H 4.56300 6.42400 26.47100
H 5.29900 5.48400 27.40100
O 17.83000 26.27100 5.52200
H 16.88900 26.11700 5.61000
H 18.23600 25.54600 5.99800
O 15.55700 0.69400 17.58500
H 16.06100 1.50500 17.65200
H 15.71800 0.24200 18.41400
O 15.41400 12.97800 5.63200
H 16.20300 12.76900 6.13200
H 15.67000 12.85500 4.71800
O 11.89000 0.40600 28.74200
H 11.48600 1.16900 28.32900
H 12.82600 0.50900 28.57200
O 19.03400 23.91800 18.88300
H 19.56300 23.61400 18.14500
H 18.49300 24.61800 18.51800
O 30.12800 19.86800 17.38600
H 31.07100 19.99200 17.27700
H 30.04100 18.97500 17.71800
O 30.66000 4.28300 16.29500
H 30.18800 5.11400 16.26000
H 31.09800 4.29200 17.14600
O 22.14100 0.79500 3.67700
H 22.85800 0.20100 3.89800
H 21.44800 0.57800 4.30200
O 30.61800 20.12800 24.98700
H 31.26700 19.44400 25.15600
H 31.13600 20.89700 24.74900
O 28.68100 5.80500 1.18500
H 29.10400 6.35100 0.52300
H 27.95800 6.34200 1.51100
O 23.54200 1.70400 27.63700
H 22.76100 1.76200 27.08800
H 23.90000 2.59200 27.63900
O 26.82700 3.99500 3.07600
H 26.49500 3.19600 2.66600
H 27.76600 3.98600 2.89100
O 30.06600 24.34300 4.73000
H 29.27500 24.84900 4.54300
H 30.32500 23.98100 3.88300
O 2.21500 11.35200 20.45400
H 2.52200 10.97900 21.28000
H 2.11700 12.28700 20.63500
O 21.60900 0.92000 18.65500
H 20.85600 0.41100 18.95600
H 21.56200 0.87600 17.70000
O 27.19100 21.91000 25.83800
H 26.65600 22.05900 25.05900
H 27.66500 22.73200 25.96400
O 2.95800 26.62300 13.55400
H 3.58000 27.32900 13.37900
H 2.17300 26.87000 13.06500
O 24.75500 25.40300 2.73600
H 25.22100 25.71400 1.96000
H 23.89800 25.12900 2.40800
O 3.06300 25.57000 4.62900
H 2.63300 25.33900 3.80500
H 2.35500 25.58800 5.27200
O 8.35600 18.14300 1.60200
H 7.91400 18.98200 1.47500
H 7.66400 17.48900 1.50200
O 26.19700 24.21000 5.39800
H 25.68000 24.22900 4.59300
H 27.06400 24.51900 5.13300
O 28.67600 1.31000 29.09400
H 28.51200 2.19800 29.41200
H 27.92500 1.11400 28.53500
O 0.33500 4.56600 19.10900
H 0.85700 4.54100 19.91100
H -0.39700 5.14600 19.31800
O 20.78600 26.86700 29.65800
H 21.32500 27.11700 30.40900
H 19.94700 26.61100 30.04000
O 3.50200 15.64700 17.02500
H 4.19300 16.30900 17.00200
H 3.83700 14.93100 16.48500
O 21.15800 7.83800 0.18900
H 22.04400 8.19700 0.14400
H 20.69900 8.40800 0.80500
O 11.36900 23.68500 4.87700
H 11.82600 24.50500 5.06400
H 11.61900 23.10300 5.59500
O 28.59600 13.84200 9.94300
H 28.28600 14.62300 9.48400
H 29.50700 14.03700 10.15900
O 5.41700 24.15900 26.63500
H 4.74700 23.94200 25.98600
H 5.56200 25.09900 26.52400
O 30.73100 2.27600 24.96500
H 29.84500 1.91600 24.97000
H 30.79800 2.73600 24.12800
O 2.62300 11.52800 6.25300
H 3.43500 11.79600 6.68400
H 2.61700 10.57400 6.32400
O 10.85400 7.77800 14.58800
H 11.49600 8.16400 15.18500
H 10.01900 8.16300 14.85400