-
Notifications
You must be signed in to change notification settings - Fork 0
/
F2-bond_slim.out
5536 lines (5372 loc) · 341 KB
/
F2-bond_slim.out
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
----- GAMESS execution script 'rungms' -----
This job is running on host chemcompute-node-0.novalocal
under operating system Linux at Wed Jan 13 19:53:35 UTC 2021
SLURM has assigned the following compute nodes to this run:
chemcompute-node-0
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda1 62903276 9255484 53647792 15% /
GAMESS temporary binary files will be written to /scratch/210589
GAMESS supplementary output files will be written to /data/slurm/235229
Copying input file 235229.inp to your run's scratch directory...
The generated host list is
chemcompute-node-0.novalocal
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/data/gamess-2019R1-ddi/gamess.00.x 235229
******************************************************
* GAMESS VERSION = 30 JUN 2019 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT LINUX VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN,
WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA,
TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, BUU PHAM,
SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH
UNIVERSITY OF MINNESOTA:
YINAN SHU
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO,
YUYA NAKAJIMA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV
A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES:
IGOR S. GERASIMOV
EXECUTION OF GAMESS BEGUN Wed Jan 13 19:53:35 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by MacMolPlt 7.5
INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=SURFACE EXETYP=RUN MAXIT=200 ICHARG=-1 MULT=2
INPUT CARD> ISPHER=1 $END
INPUT CARD> $SURF IVEC1(1)=2,1 IGRP1=1 DISP1=0.05 ORIG1=-0.6 NDISP1=100 $END
INPUT CARD> $SYSTEM TIMLIM=2879 MEMORY=250000000 $END
INPUT CARD> $BASIS GBASIS=ACCT $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $DATA
INPUT CARD>F2- vs bond length
INPUT CARD>C1
INPUT CARD>F 9.0 -0.95471 0.00000 -0.00000
INPUT CARD>F 9.0 0.95471 0.00000 0.00000
INPUT CARD> $END
250000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=ACCT IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
F2- vs bond length
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
F 9.0 -1.8041402977 0.0000000000 -0.0000000000
F 9.0 1.8041402977 0.0000000000 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 F 2 F
1 F 0.0000000 1.9094200 *
2 F 1.9094200 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
F
1 S 1 19500.0000000 0.000519371600
1 S 2 2923.0000000 0.004018727387
1 S 3 664.5000000 0.020692911859
1 S 4 187.5000000 0.080937968612
1 S 5 60.6200000 0.236062075041
1 S 6 21.4200000 0.443434759512
1 S 7 7.9500000 0.358503673552
1 S 8 0.8815000 -0.008084577247
2 S 9 19500.0000000 -0.000199591153
2 S 10 2923.0000000 -0.001555787449
2 S 11 664.5000000 -0.008046764688
2 S 12 187.5000000 -0.032558946542
2 S 13 60.6200000 -0.101765899400
2 S 14 21.4200000 -0.238844079709
2 S 15 7.9500000 -0.301573702586
2 S 16 0.8815000 1.032147264620
3 S 17 2.2570000 1.000000000000
4 S 18 0.3041000 1.000000000000
5 P 19 43.8800000 0.041904620686
5 P 20 9.9260000 0.262697841725
5 P 21 2.9300000 0.797759373475
6 P 22 0.9132000 1.000000000000
7 P 23 0.2672000 1.000000000000
8 D 24 3.1070000 1.000000000000
9 D 25 0.8550000 1.000000000000
10 F 26 1.9170000 1.000000000000
11 S 27 0.0915800 1.000000000000
12 P 28 0.0736100 1.000000000000
13 D 29 0.2920000 1.000000000000
14 F 30 0.7240000 1.000000000000
F
15 S 31 19500.0000000 0.000519371600
15 S 32 2923.0000000 0.004018727387
15 S 33 664.5000000 0.020692911859
15 S 34 187.5000000 0.080937968612
15 S 35 60.6200000 0.236062075041
15 S 36 21.4200000 0.443434759512
15 S 37 7.9500000 0.358503673552
15 S 38 0.8815000 -0.008084577247
16 S 39 19500.0000000 -0.000199591153
16 S 40 2923.0000000 -0.001555787449
16 S 41 664.5000000 -0.008046764688
16 S 42 187.5000000 -0.032558946542
16 S 43 60.6200000 -0.101765899400
16 S 44 21.4200000 -0.238844079709
16 S 45 7.9500000 -0.301573702586
16 S 46 0.8815000 1.032147264620
17 S 47 2.2570000 1.000000000000
18 S 48 0.3041000 1.000000000000
19 P 49 43.8800000 0.041904620686
19 P 50 9.9260000 0.262697841725
19 P 51 2.9300000 0.797759373475
20 P 52 0.9132000 1.000000000000
21 P 53 0.2672000 1.000000000000
22 D 54 3.1070000 1.000000000000
23 D 55 0.8550000 1.000000000000
24 F 56 1.9170000 1.000000000000
25 S 57 0.0915800 1.000000000000
26 P 58 0.0736100 1.000000000000
27 D 59 0.2920000 1.000000000000
28 F 60 0.7240000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 28
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 19
CHARGE OF MOLECULE = -1
SPIN MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 10
NUMBER OF OCCUPIED ORBITALS (BETA ) = 9
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 22.4483650472
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
$CONTRL OPTIONS
---------------
SCFTYP=UHF RUNTYP=SURFACE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 2 ICHARG= -1 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 250000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 250000000 WORDS.
TIMLIM= 2879.00 MINUTES, OR 2.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
DIIS or SOSCF will be reset if energy rises
ORBITAL PRINTING OPTION: NPREO= 1 110 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 92
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 92
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
---------------------------
POTENTIAL SURFACE MAP INPUT
---------------------------
JOB 1 IS RUNTYP=ENERGY SCFTYP=UHF CITYP=NONE
MPLEVL= 0 CCTYP=NONE DFTTYP=NONE
COORD 1 LYING ALONG ATOM PAIR 2 1
HAS ORIGIN=-0.600, DISPLACEMENT= 0.050 AND100 STEPS.
GROUP 1 CONTAINS 1 ATOMS:
1
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
F 9.0 -0.6703047051 0.0000000000 0.0000000000
F 9.0 1.8041402977 0.0000000000 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 F 2 F
1 F 0.0000000 1.3094200 *
2 F 1.3094200 * 0.0000000
* ... LESS THAN 3.000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 89026 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 110
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 18
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 92
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A 9=A
10=A 11=A 12=A 13=A 14=A 15=A 16=A
17=A 18=A 19=A 20=A
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A 9=A
10=A 11=A 12=A 13=A 14=A 15=A 16=A
17=A 18=A 19=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 62.50%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67%
---------------------------
UHF SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 32.7346131787
MAXIT =200 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY MATRIX CONV= 2.00E-05
SOSCF WILL OPTIMIZE 820 ALPHA AND 747 BETA ROTATION ANGLES.
SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF ITERS= 188641 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
SCHWARZ INEQUALITY OVERHEAD: 6105 INTEGRALS, T= 0.01
NONZERO BLOCKS
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 -198.3141359647 -198.3141359647 0.771600430 0.000000000 4512377 0
---------------START SECOND ORDER SCF---------------
2 1 -198.6395957203 -0.3254597556 0.737101236 0.084974813 4512377 0
3 2 -198.6611748588 -0.0215791385 0.320001938 0.040744087 4512359 10
4 3 -198.6816690129 -0.0204941542 0.213792409 0.013777113 4512345 13
5 4 -198.6823248479 -0.0006558350 0.044889294 0.004245366 4512260 32
6 5 -198.6824956695 -0.0001708216 0.030091548 0.001133385 4512124 56
7 6 -198.6825207641 -0.0000250946 0.019312549 0.001135444 4511619 101
8 7 -198.6825286001 -0.0000078360 0.005203670 0.000455803 4511466 134
9 8 -198.6825297578 -0.0000011577 0.000500873 0.000084592 4510187 207
10 9 -198.6825298583 -0.0000001005 0.000446322 0.000025008 4505563 515
11 10 -198.6825298640 -0.0000000057 0.000105686 0.000010865 4491662 965
12 11 -198.6825298643 -0.0000000003 0.000003763 0.000001820 4446674 1952
13 12 -198.6825298643 -0.0000000001 0.000006836 0.000000543 4385505 3726
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.5 SECONDS ( 0.7 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.7, LAST ITERATION= 0.6
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL UHF ENERGY IS -198.6825298643 AFTER 13 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.758
--------------------
LZ VALUE ANALYSIS FOR THE MOS
----------------------------------------
MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 6 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 13 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 20 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 21 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 22 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 23 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 24 ( 18) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 25 ( 18) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 26 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 27 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 28 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 29 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 30 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 31 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 32 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 33 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 34 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 35 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 36 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 37 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 38 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 39 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 40 ( 28) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 41 ( 28) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 42 ( 29) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 43 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 44 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 45 ( 31) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 46 ( 31) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 47 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 48 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 49 ( 33) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 50 ( 34) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 51 ( 34) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 52 ( 35) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 53 ( 36) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 54 ( 36) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 55 ( 37) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 56 ( 37) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 57 ( 38) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 58 ( 39) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 59 ( 40) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 60 ( 40) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 61 ( 41) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 62 ( 41) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 63 ( 42) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 64 ( 43) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 65 ( 43) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 66 ( 44) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 67 ( 45) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 68 ( 46) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 69 ( 46) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 70 ( 47) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 71 ( 47) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 72 ( 48) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 73 ( 48) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 74 ( 49) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 75 ( 49) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 76 ( 50) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 77 ( 50) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 78 ( 51) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 79 ( 51) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 80 ( 52) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 81 ( 52) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 82 ( 53) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 83 ( 53) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 84 ( 54) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 85 ( 55) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 86 ( 55) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 87 ( 56) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 88 ( 57) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 89 ( 57) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 90 ( 58) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 91 ( 59) HAS LZ(WEIGHT)= 0.00(100.0%)
MO 92 ( 60) HAS LZ(WEIGHT)= 0.00(100.0%)
----- ALPHA SET -----
------------
EIGENVECTORS
------------
1 2 3 4 5
-25.9558 -25.9558 -1.4519 -1.1047 -0.5199
A A A A A
1 F 1 S 0.689009 0.689511 -0.002119 0.000400 -0.002625
2 F 1 S -0.001539 -0.000737 0.382169 -0.425069 0.095340
3 F 1 S 0.031535 0.031253 0.110160 -0.125224 0.027089
4 F 1 S 0.006438 0.002215 0.202059 -0.322184 0.136809
5 F 1 X 0.000389 0.000285 0.065219 0.024288 -0.259464
6 F 1 Y 0.000000 0.000000 0.000000 0.000000 -0.000000
7 F 1 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
8 F 1 X -0.000354 -0.000244 0.079522 0.025707 -0.318179
9 F 1 Y 0.000000 0.000000 0.000000 0.000000 -0.000000
10 F 1 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
11 F 1 X 0.003003 0.000270 0.014289 -0.002840 -0.187666
12 F 1 Y 0.000000 0.000000 0.000000 0.000000 -0.000000
13 F 1 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
14 F 1 XX 0.000275 0.000246 0.005115 0.000162 -0.004310
15 F 1 YY -0.000138 -0.000123 -0.002558 -0.000081 0.002155
16 F 1 ZZ -0.000138 -0.000123 -0.002558 -0.000081 0.002155
17 F 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
18 F 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
19 F 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
20 F 1 XX -0.000399 -0.000074 0.011008 0.000773 -0.009752
21 F 1 YY 0.000200 0.000037 -0.005504 -0.000387 0.004876
22 F 1 ZZ 0.000200 0.000037 -0.005504 -0.000387 0.004876
23 F 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
24 F 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
25 F 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
26 F 1 XXX -0.000116 -0.000035 0.001372 0.001189 -0.002779
27 F 1 YYY 0.000000 0.000000 0.000000 0.000000 -0.000000
28 F 1 ZZZ 0.000000 0.000000 0.000000 0.000000 -0.000000
29 F 1 XXY 0.000000 0.000000 0.000000 0.000000 -0.000000
30 F 1 XXZ 0.000000 0.000000 0.000000 0.000000 -0.000000
31 F 1 YYX 0.000078 0.000023 -0.000920 -0.000798 0.001864
32 F 1 YYZ 0.000000 0.000000 0.000000 0.000000 -0.000000
33 F 1 ZZX 0.000078 0.000023 -0.000920 -0.000798 0.001864
34 F 1 ZZY 0.000000 0.000000 0.000000 0.000000 -0.000000
35 F 1 XYZ 0.000000 0.000000 0.000000 0.000000 -0.000000
36 F 1 S 0.000644 -0.000308 0.004017 -0.037405 0.055669
37 F 1 X 0.000109 0.000018 -0.002332 -0.001999 -0.029848
38 F 1 Y 0.000000 0.000000 0.000000 0.000000 -0.000000
39 F 1 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
40 F 1 XX 0.001057 0.000419 -0.001007 -0.005416 -0.001342
41 F 1 YY -0.000528 -0.000209 0.000503 0.002708 0.000671
42 F 1 ZZ -0.000528 -0.000209 0.000503 0.002708 0.000671
43 F 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
44 F 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
45 F 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
46 F 1 XXX -0.000026 0.000207 0.001185 0.000807 -0.003712
47 F 1 YYY 0.000000 0.000000 0.000000 0.000000 -0.000000
48 F 1 ZZZ 0.000000 0.000000 0.000000 0.000000 -0.000000
49 F 1 XXY 0.000000 0.000000 0.000000 0.000000 -0.000000
50 F 1 XXZ 0.000000 0.000000 0.000000 0.000000 -0.000000
51 F 1 YYX 0.000017 -0.000139 -0.000795 -0.000541 0.002490
52 F 1 YYZ 0.000000 0.000000 0.000000 0.000000 -0.000000
53 F 1 ZZX 0.000017 -0.000139 -0.000795 -0.000541 0.002490
54 F 1 ZZY 0.000000 0.000000 0.000000 0.000000 -0.000000
55 F 1 XYZ 0.000000 0.000000 0.000000 0.000000 -0.000000
56 F 2 S -0.689009 0.689511 -0.002119 -0.000400 -0.002625
57 F 2 S 0.001539 -0.000737 0.382169 0.425069 0.095340
58 F 2 S -0.031535 0.031253 0.110160 0.125224 0.027089
59 F 2 S -0.006438 0.002215 0.202059 0.322184 0.136809
60 F 2 X 0.000389 -0.000285 -0.065219 0.024288 0.259464
61 F 2 Y 0.000000 0.000000 0.000000 0.000000 -0.000000
62 F 2 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
63 F 2 X -0.000354 0.000244 -0.079522 0.025707 0.318179
64 F 2 Y 0.000000 0.000000 0.000000 0.000000 -0.000000
65 F 2 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
66 F 2 X 0.003003 -0.000270 -0.014289 -0.002840 0.187666
67 F 2 Y 0.000000 0.000000 0.000000 0.000000 -0.000000
68 F 2 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
69 F 2 XX -0.000275 0.000246 0.005115 -0.000162 -0.004310
70 F 2 YY 0.000138 -0.000123 -0.002558 0.000081 0.002155
71 F 2 ZZ 0.000138 -0.000123 -0.002558 0.000081 0.002155
72 F 2 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
73 F 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
74 F 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
75 F 2 XX 0.000399 -0.000074 0.011008 -0.000773 -0.009752
76 F 2 YY -0.000200 0.000037 -0.005504 0.000387 0.004876
77 F 2 ZZ -0.000200 0.000037 -0.005504 0.000387 0.004876
78 F 2 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
79 F 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
80 F 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
81 F 2 XXX -0.000116 0.000035 -0.001372 0.001189 0.002779
82 F 2 YYY 0.000000 0.000000 0.000000 0.000000 -0.000000
83 F 2 ZZZ 0.000000 0.000000 0.000000 0.000000 -0.000000
84 F 2 XXY 0.000000 0.000000 0.000000 0.000000 -0.000000
85 F 2 XXZ 0.000000 0.000000 0.000000 0.000000 -0.000000
86 F 2 YYX 0.000078 -0.000023 0.000920 -0.000798 -0.001864
87 F 2 YYZ 0.000000 0.000000 0.000000 0.000000 -0.000000
88 F 2 ZZX 0.000078 -0.000023 0.000920 -0.000798 -0.001864
89 F 2 ZZY 0.000000 0.000000 0.000000 0.000000 -0.000000
90 F 2 XYZ 0.000000 0.000000 0.000000 0.000000 -0.000000
91 F 2 S -0.000644 -0.000308 0.004017 0.037405 0.055669
92 F 2 X 0.000109 -0.000018 0.002332 -0.001999 0.029848
93 F 2 Y 0.000000 0.000000 0.000000 0.000000 -0.000000
94 F 2 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
95 F 2 XX -0.001057 0.000419 -0.001007 0.005416 -0.001342
96 F 2 YY 0.000528 -0.000209 0.000503 -0.002708 0.000671
97 F 2 ZZ 0.000528 -0.000209 0.000503 -0.002708 0.000671
98 F 2 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
99 F 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
100 F 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
101 F 2 XXX -0.000026 -0.000207 -0.001185 0.000807 0.003712
102 F 2 YYY 0.000000 0.000000 0.000000 0.000000 -0.000000
103 F 2 ZZZ 0.000000 0.000000 0.000000 0.000000 -0.000000
104 F 2 XXY 0.000000 0.000000 0.000000 0.000000 -0.000000
105 F 2 XXZ 0.000000 0.000000 0.000000 0.000000 -0.000000
106 F 2 YYX 0.000017 0.000139 0.000795 -0.000541 -0.002490
107 F 2 YYZ 0.000000 0.000000 0.000000 0.000000 -0.000000
108 F 2 ZZX 0.000017 0.000139 0.000795 -0.000541 -0.002490
109 F 2 ZZY 0.000000 0.000000 0.000000 0.000000 -0.000000
110 F 2 XYZ 0.000000 0.000000 0.000000 0.000000 -0.000000
6 7 8 9 10
-0.4246 -0.4246 -0.2326 -0.2326 -0.0084
A A A A A
1 F 1 S -0.000000 0.000000 0.000000 0.000000 -0.006923
2 F 1 S -0.000000 0.000000 0.000000 0.000000 -0.155663
3 F 1 S -0.000000 0.000000 0.000000 0.000000 -0.051842
4 F 1 S -0.000000 0.000000 0.000000 0.000000 -0.334104
5 F 1 X -0.000000 0.000000 0.000000 0.000000 -0.286472
6 F 1 Y 0.240802 0.091137 -0.281218 0.051974 0.000000
7 F 1 Z -0.091137 0.240802 0.051974 0.281218 0.000000
8 F 1 X -0.000000 0.000000 0.000000 0.000000 -0.361463
9 F 1 Y 0.298452 0.112956 -0.347361 0.064198 0.000000
10 F 1 Z -0.112956 0.298452 0.064198 0.347361 0.000000
11 F 1 X -0.000000 0.000000 0.000000 0.000000 -0.464370
12 F 1 Y 0.199930 0.075668 -0.286151 0.052886 0.000000
13 F 1 Z -0.075668 0.199930 0.052886 0.286151 0.000000
14 F 1 XX -0.000000 0.000000 0.000000 0.000000 0.004075
15 F 1 YY -0.000000 0.000000 0.000000 0.000000 -0.002037
16 F 1 ZZ -0.000000 0.000000 0.000000 0.000000 -0.002037
17 F 1 XY 0.004014 0.001519 -0.000154 0.000028 0.000000
18 F 1 XZ -0.001519 0.004014 0.000028 0.000154 0.000000
19 F 1 YZ -0.000000 0.000000 0.000000 0.000000 0.000000
20 F 1 XX -0.000000 0.000000 0.000000 0.000000 0.010987
21 F 1 YY -0.000000 0.000000 0.000000 0.000000 -0.005494
22 F 1 ZZ -0.000000 0.000000 0.000000 0.000000 -0.005494
23 F 1 XY 0.013047 0.004938 0.001752 -0.000324 0.000000
24 F 1 XZ -0.004938 0.013047 -0.000324 -0.001752 0.000000
25 F 1 YZ -0.000000 0.000000 0.000000 0.000000 0.000000
26 F 1 XXX -0.000000 0.000000 0.000000 0.000000 -0.000879
27 F 1 YYY -0.001670 -0.000632 0.000650 -0.000120 0.000000
28 F 1 ZZZ 0.000632 -0.001670 -0.000120 -0.000650 0.000000
29 F 1 XXY 0.002988 0.001131 -0.001163 0.000215 0.000000
30 F 1 XXZ -0.001131 0.002988 0.000215 0.001163 0.000000
31 F 1 YYX -0.000000 0.000000 0.000000 0.000000 0.000589
32 F 1 YYZ 0.000283 -0.000747 -0.000054 -0.000291 0.000000
33 F 1 ZZX -0.000000 0.000000 0.000000 0.000000 0.000589
34 F 1 ZZY -0.000747 -0.000283 0.000291 -0.000054 0.000000
35 F 1 XYZ -0.000000 0.000000 0.000000 0.000000 0.000000
36 F 1 S -0.000000 0.000000 0.000000 0.000000 -0.780225
37 F 1 X -0.000000 0.000000 0.000000 0.000000 -0.440668
38 F 1 Y 0.022615 0.008559 -0.081984 0.015152 0.000000
39 F 1 Z -0.008559 0.022615 0.015152 0.081984 0.000000
40 F 1 XX -0.000000 0.000000 0.000000 0.000000 -0.019528
41 F 1 YY -0.000000 0.000000 0.000000 0.000000 0.009764
42 F 1 ZZ -0.000000 0.000000 0.000000 0.000000 0.009764
43 F 1 XY -0.001124 -0.000425 -0.001136 0.000210 0.000000
44 F 1 XZ 0.000425 -0.001124 0.000210 0.001136 0.000000
45 F 1 YZ -0.000000 0.000000 0.000000 0.000000 0.000000
46 F 1 XXX -0.000000 0.000000 0.000000 0.000000 -0.003085
47 F 1 YYY -0.001970 -0.000746 -0.000258 0.000048 0.000000
48 F 1 ZZZ 0.000746 -0.001970 0.000048 0.000258 0.000000
49 F 1 XXY 0.003524 0.001334 0.000461 -0.000085 0.000000
50 F 1 XXZ -0.001334 0.003524 -0.000085 -0.000461 0.000000
51 F 1 YYX -0.000000 0.000000 0.000000 0.000000 0.002070
52 F 1 YYZ 0.000333 -0.000881 0.000021 0.000115 0.000000
53 F 1 ZZX -0.000000 0.000000 0.000000 0.000000 0.002070
54 F 1 ZZY -0.000881 -0.000333 -0.000115 0.000021 0.000000
55 F 1 XYZ -0.000000 0.000000 0.000000 0.000000 0.000000
56 F 2 S -0.000000 0.000000 0.000000 0.000000 0.006923
57 F 2 S -0.000000 0.000000 0.000000 0.000000 0.155663
58 F 2 S -0.000000 0.000000 0.000000 0.000000 0.051842
59 F 2 S -0.000000 0.000000 0.000000 0.000000 0.334104
60 F 2 X -0.000000 0.000000 0.000000 0.000000 -0.286472
61 F 2 Y 0.240802 0.091137 0.281218 -0.051974 0.000000
62 F 2 Z -0.091137 0.240802 -0.051974 -0.281218 0.000000
63 F 2 X -0.000000 0.000000 0.000000 0.000000 -0.361463
64 F 2 Y 0.298452 0.112956 0.347361 -0.064198 0.000000
65 F 2 Z -0.112956 0.298452 -0.064198 -0.347361 0.000000
66 F 2 X -0.000000 0.000000 0.000000 0.000000 -0.464370
67 F 2 Y 0.199930 0.075668 0.286151 -0.052886 0.000000
68 F 2 Z -0.075668 0.199930 -0.052886 -0.286151 0.000000
69 F 2 XX -0.000000 0.000000 0.000000 0.000000 -0.004075
70 F 2 YY -0.000000 0.000000 0.000000 0.000000 0.002037
71 F 2 ZZ -0.000000 0.000000 0.000000 0.000000 0.002037
72 F 2 XY -0.004014 -0.001519 -0.000154 0.000028 0.000000
73 F 2 XZ 0.001519 -0.004014 0.000028 0.000154 0.000000
74 F 2 YZ -0.000000 0.000000 0.000000 0.000000 0.000000
75 F 2 XX -0.000000 0.000000 0.000000 0.000000 -0.010987
76 F 2 YY -0.000000 0.000000 0.000000 0.000000 0.005494
77 F 2 ZZ -0.000000 0.000000 0.000000 0.000000 0.005494
78 F 2 XY -0.013047 -0.004938 0.001752 -0.000324 0.000000
79 F 2 XZ 0.004938 -0.013047 -0.000324 -0.001752 0.000000
80 F 2 YZ -0.000000 0.000000 0.000000 0.000000 0.000000
81 F 2 XXX -0.000000 0.000000 0.000000 0.000000 -0.000879
82 F 2 YYY -0.001670 -0.000632 -0.000650 0.000120 0.000000
83 F 2 ZZZ 0.000632 -0.001670 0.000120 0.000650 0.000000
84 F 2 XXY 0.002988 0.001131 0.001163 -0.000215 0.000000
85 F 2 XXZ -0.001131 0.002988 -0.000215 -0.001163 0.000000
86 F 2 YYX -0.000000 0.000000 0.000000 0.000000 0.000589
87 F 2 YYZ 0.000283 -0.000747 0.000054 0.000291 0.000000
88 F 2 ZZX -0.000000 0.000000 0.000000 0.000000 0.000589
89 F 2 ZZY -0.000747 -0.000283 -0.000291 0.000054 0.000000
90 F 2 XYZ -0.000000 0.000000 0.000000 0.000000 0.000000
91 F 2 S -0.000000 0.000000 0.000000 0.000000 0.780225
92 F 2 X -0.000000 0.000000 0.000000 0.000000 -0.440668
93 F 2 Y 0.022615 0.008559 0.081984 -0.015152 0.000000
94 F 2 Z -0.008559 0.022615 -0.015152 -0.081984 0.000000
95 F 2 XX -0.000000 0.000000 0.000000 0.000000 0.019528
96 F 2 YY -0.000000 0.000000 0.000000 0.000000 -0.009764
97 F 2 ZZ -0.000000 0.000000 0.000000 0.000000 -0.009764
98 F 2 XY 0.001124 0.000425 -0.001136 0.000210 0.000000
99 F 2 XZ -0.000425 0.001124 0.000210 0.001136 0.000000
100 F 2 YZ -0.000000 0.000000 0.000000 0.000000 0.000000
101 F 2 XXX -0.000000 0.000000 0.000000 0.000000 -0.003085
102 F 2 YYY -0.001970 -0.000746 0.000258 -0.000048 0.000000
103 F 2 ZZZ 0.000746 -0.001970 -0.000048 -0.000258 0.000000
104 F 2 XXY 0.003524 0.001334 -0.000461 0.000085 0.000000
105 F 2 XXZ -0.001334 0.003524 0.000085 0.000461 0.000000
106 F 2 YYX -0.000000 0.000000 0.000000 0.000000 0.002070
107 F 2 YYZ 0.000333 -0.000881 -0.000021 -0.000115 0.000000
108 F 2 ZZX -0.000000 0.000000 0.000000 0.000000 0.002070
109 F 2 ZZY -0.000881 -0.000333 0.000115 -0.000021 0.000000
110 F 2 XYZ -0.000000 0.000000 0.000000 0.000000 0.000000
11 12 13 14 15
0.3323 0.3911 0.4099 0.4099 0.4471
A A A A A
1 F 1 S -0.023603 0.019461 -0.000000 -0.000000 0.000000
2 F 1 S -0.065046 -0.029526 -0.000000 -0.000000 0.000000
3 F 1 S -0.020527 -0.020829 -0.000000 -0.000000 0.000000
4 F 1 S 0.461807 -0.345013 -0.000000 -0.000000 0.000000
5 F 1 X -0.115470 0.057601 -0.000000 -0.000000 0.000000
6 F 1 Y 0.000000 0.000000 0.002103 -0.072457 -0.014587
7 F 1 Z 0.000000 0.000000 -0.072457 -0.002103 -0.061480
8 F 1 X -0.145066 0.015690 -0.000000 -0.000000 0.000000
9 F 1 Y 0.000000 0.000000 0.000924 -0.031839 -0.007460
10 F 1 Z 0.000000 0.000000 -0.031839 -0.000924 -0.031443
11 F 1 X 0.782054 0.234150 -0.000000 -0.000000 0.000000
12 F 1 Y 0.000000 0.000000 0.008830 -0.304276 -0.057000
13 F 1 Z 0.000000 0.000000 -0.304276 -0.008830 -0.240238
14 F 1 XX 0.001814 -0.001901 -0.000000 -0.000000 0.000000
15 F 1 YY -0.000907 0.000950 -0.000000 -0.000000 0.000000
16 F 1 ZZ -0.000907 0.000950 -0.000000 -0.000000 0.000000
17 F 1 XY 0.000000 0.000000 0.000043 -0.001471 0.000548
18 F 1 XZ 0.000000 0.000000 -0.001471 -0.000043 0.002309
19 F 1 YZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
20 F 1 XX 0.006906 0.014632 -0.000000 -0.000000 0.000000
21 F 1 YY -0.003453 -0.007316 -0.000000 -0.000000 0.000000
22 F 1 ZZ -0.003453 -0.007316 -0.000000 -0.000000 0.000000
23 F 1 XY 0.000000 0.000000 0.000133 -0.004575 -0.005834
24 F 1 XZ 0.000000 0.000000 -0.004575 -0.000133 -0.024588
25 F 1 YZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
26 F 1 XXX -0.004623 -0.002894 -0.000000 -0.000000 0.000000
27 F 1 YYY 0.000000 0.000000 -0.000048 0.001668 0.000074
28 F 1 ZZZ 0.000000 0.000000 0.001668 0.000048 0.000313
29 F 1 XXY 0.000000 0.000000 0.000087 -0.002984 -0.000133
30 F 1 XXZ 0.000000 0.000000 -0.002984 -0.000087 -0.000560
31 F 1 YYX 0.003101 0.001941 -0.000000 -0.000000 0.000000
32 F 1 YYZ 0.000000 0.000000 0.000746 0.000022 0.000140
33 F 1 ZZX 0.003101 0.001941 -0.000000 -0.000000 0.000000
34 F 1 ZZY 0.000000 0.000000 -0.000022 0.000746 0.000033
35 F 1 XYZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
36 F 1 S 6.371366 0.799894 -0.000000 -0.000000 0.000000
37 F 1 X 2.638140 -1.053107 -0.000000 -0.000000 0.000000
38 F 1 Y 0.000000 0.000000 -0.018969 0.653677 0.418062
39 F 1 Z 0.000000 0.000000 0.653677 0.018969 1.762003
40 F 1 XX 0.367563 -0.031013 -0.000000 -0.000000 0.000000
41 F 1 YY -0.183782 0.015507 -0.000000 -0.000000 0.000000
42 F 1 ZZ -0.183782 0.015507 -0.000000 -0.000000 0.000000
43 F 1 XY 0.000000 0.000000 -0.000238 0.008218 0.022550
44 F 1 XZ 0.000000 0.000000 0.008218 0.000238 0.095042
45 F 1 YZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
46 F 1 XXX 0.030755 0.012168 -0.000000 -0.000000 0.000000
47 F 1 YYY 0.000000 0.000000 0.000093 -0.003197 -0.000053
48 F 1 ZZZ 0.000000 0.000000 -0.003197 -0.000093 -0.000223
49 F 1 XXY 0.000000 0.000000 -0.000166 0.005719 0.000095
50 F 1 XXZ 0.000000 0.000000 0.005719 0.000166 0.000399
51 F 1 YYX -0.020631 -0.008162 -0.000000 -0.000000 0.000000
52 F 1 YYZ 0.000000 0.000000 -0.001430 -0.000041 -0.000100
53 F 1 ZZX -0.020631 -0.008162 -0.000000 -0.000000 0.000000
54 F 1 ZZY 0.000000 0.000000 0.000041 -0.001430 -0.000024
55 F 1 XYZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
56 F 2 S 0.023603 0.019461 -0.000000 -0.000000 0.000000
57 F 2 S 0.065046 -0.029526 -0.000000 -0.000000 0.000000
58 F 2 S 0.020527 -0.020829 -0.000000 -0.000000 0.000000
59 F 2 S -0.461807 -0.345013 -0.000000 -0.000000 0.000000
60 F 2 X -0.115470 -0.057601 -0.000000 -0.000000 0.000000
61 F 2 Y 0.000000 0.000000 0.002103 -0.072457 0.014587
62 F 2 Z 0.000000 0.000000 -0.072457 -0.002103 0.061480
63 F 2 X -0.145066 -0.015690 -0.000000 -0.000000 0.000000
64 F 2 Y 0.000000 0.000000 0.000924 -0.031839 0.007460
65 F 2 Z 0.000000 0.000000 -0.031839 -0.000924 0.031443
66 F 2 X 0.782054 -0.234150 -0.000000 -0.000000 0.000000
67 F 2 Y 0.000000 0.000000 0.008830 -0.304276 0.057000
68 F 2 Z 0.000000 0.000000 -0.304276 -0.008830 0.240238
69 F 2 XX -0.001814 -0.001901 -0.000000 -0.000000 0.000000
70 F 2 YY 0.000907 0.000950 -0.000000 -0.000000 0.000000
71 F 2 ZZ 0.000907 0.000950 -0.000000 -0.000000 0.000000
72 F 2 XY 0.000000 0.000000 -0.000043 0.001471 0.000548
73 F 2 XZ 0.000000 0.000000 0.001471 0.000043 0.002309
74 F 2 YZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
75 F 2 XX -0.006906 0.014632 -0.000000 -0.000000 0.000000
76 F 2 YY 0.003453 -0.007316 -0.000000 -0.000000 0.000000
77 F 2 ZZ 0.003453 -0.007316 -0.000000 -0.000000 0.000000
78 F 2 XY 0.000000 0.000000 -0.000133 0.004575 -0.005834
79 F 2 XZ 0.000000 0.000000 0.004575 0.000133 -0.024588
80 F 2 YZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
81 F 2 XXX -0.004623 0.002894 -0.000000 -0.000000 0.000000
82 F 2 YYY 0.000000 0.000000 -0.000048 0.001668 -0.000074
83 F 2 ZZZ 0.000000 0.000000 0.001668 0.000048 -0.000313
84 F 2 XXY 0.000000 0.000000 0.000087 -0.002984 0.000133
85 F 2 XXZ 0.000000 0.000000 -0.002984 -0.000087 0.000560
86 F 2 YYX 0.003101 -0.001941 -0.000000 -0.000000 0.000000
87 F 2 YYZ 0.000000 0.000000 0.000746 0.000022 -0.000140
88 F 2 ZZX 0.003101 -0.001941 -0.000000 -0.000000 0.000000
89 F 2 ZZY 0.000000 0.000000 -0.000022 0.000746 -0.000033
90 F 2 XYZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
91 F 2 S -6.371366 0.799894 -0.000000 -0.000000 0.000000
92 F 2 X 2.638140 1.053107 -0.000000 -0.000000 0.000000
93 F 2 Y 0.000000 0.000000 -0.018969 0.653677 -0.418062
94 F 2 Z 0.000000 0.000000 0.653677 0.018969 -1.762003
95 F 2 XX -0.367563 -0.031013 -0.000000 -0.000000 0.000000
96 F 2 YY 0.183782 0.015507 -0.000000 -0.000000 0.000000
97 F 2 ZZ 0.183782 0.015507 -0.000000 -0.000000 0.000000
98 F 2 XY 0.000000 0.000000 0.000238 -0.008218 0.022550
99 F 2 XZ 0.000000 0.000000 -0.008218 -0.000238 0.095042
100 F 2 YZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
101 F 2 XXX 0.030755 -0.012168 -0.000000 -0.000000 0.000000
102 F 2 YYY 0.000000 0.000000 0.000093 -0.003197 0.000053
103 F 2 ZZZ 0.000000 0.000000 -0.003197 -0.000093 0.000223
104 F 2 XXY 0.000000 0.000000 -0.000166 0.005719 -0.000095
105 F 2 XXZ 0.000000 0.000000 0.005719 0.000166 -0.000399
106 F 2 YYX -0.020631 0.008162 -0.000000 -0.000000 0.000000
107 F 2 YYZ 0.000000 0.000000 -0.001430 -0.000041 0.000100
108 F 2 ZZX -0.020631 0.008162 -0.000000 -0.000000 0.000000
109 F 2 ZZY 0.000000 0.000000 0.000041 -0.001430 0.000024
110 F 2 XYZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
16 17 18 19 20
0.4471 0.4990 0.6611 1.0843 1.0843
A A A A A
1 F 1 S 0.000000 -0.026119 0.059315 -0.000000 0.000000
2 F 1 S 0.000000 0.033743 0.172624 -0.000000 0.000000
3 F 1 S 0.000000 0.025360 0.056978 -0.000000 0.000000
4 F 1 S 0.000000 0.853992 -1.316331 -0.000000 0.000000
5 F 1 X 0.000000 -0.006300 -0.091800 -0.000000 0.000000
6 F 1 Y -0.061480 -0.000000 -0.000000 -0.000000 0.000000
7 F 1 Z 0.014587 -0.000000 -0.000000 -0.000000 0.000000
8 F 1 X 0.000000 0.044753 -0.088182 -0.000000 0.000000
9 F 1 Y -0.031443 -0.000000 -0.000000 -0.000000 0.000000
10 F 1 Z 0.007460 -0.000000 -0.000000 -0.000000 0.000000
11 F 1 X 0.000000 -0.006961 -2.799717 -0.000000 0.000000
12 F 1 Y -0.240238 -0.000000 -0.000000 -0.000000 0.000000
13 F 1 Z 0.057000 -0.000000 -0.000000 -0.000000 0.000000
14 F 1 XX 0.000000 0.000960 0.008232 -0.000000 0.000000
15 F 1 YY 0.000000 -0.000480 -0.004116 0.001502 0.025234
16 F 1 ZZ 0.000000 -0.000480 -0.004116 -0.001502 -0.025234
17 F 1 XY 0.002309 -0.000000 -0.000000 -0.000000 0.000000
18 F 1 XZ -0.000548 -0.000000 -0.000000 -0.000000 0.000000
19 F 1 YZ 0.000000 -0.000000 -0.000000 0.029138 -0.001734
20 F 1 XX 0.000000 0.046258 -0.060494 -0.000000 0.000000
21 F 1 YY 0.000000 -0.023129 0.030247 -0.004485 -0.075361
22 F 1 ZZ 0.000000 -0.023129 0.030247 0.004485 0.075361
23 F 1 XY -0.024588 -0.000000 -0.000000 -0.000000 0.000000
24 F 1 XZ 0.005834 -0.000000 -0.000000 -0.000000 0.000000
25 F 1 YZ 0.000000 -0.000000 -0.000000 -0.087019 0.005179
26 F 1 XXX 0.000000 0.013003 0.007808 -0.000000 0.000000
27 F 1 YYY 0.000313 -0.000000 -0.000000 -0.000000 0.000000
28 F 1 ZZZ -0.000074 -0.000000 -0.000000 -0.000000 0.000000
29 F 1 XXY -0.000560 -0.000000 -0.000000 -0.000000 0.000000
30 F 1 XXZ 0.000133 -0.000000 -0.000000 -0.000000 0.000000
31 F 1 YYX 0.000000 -0.008723 -0.005237 0.000231 0.003877
32 F 1 YYZ -0.000033 -0.000000 -0.000000 -0.000000 0.000000
33 F 1 ZZX 0.000000 -0.008723 -0.005237 -0.000231 -0.003877
34 F 1 ZZY 0.000140 -0.000000 -0.000000 -0.000000 0.000000
35 F 1 XYZ 0.000000 -0.000000 -0.000000 0.004477 -0.000266
36 F 1 S 0.000000 -0.601806 -11.148741 -0.000000 0.000000
37 F 1 X 0.000000 -0.973486 -3.062116 -0.000000 0.000000
38 F 1 Y 1.762003 -0.000000 -0.000000 -0.000000 0.000000
39 F 1 Z -0.418062 -0.000000 -0.000000 -0.000000 0.000000
40 F 1 XX 0.000000 -0.231935 -0.806702 -0.000000 0.000000
41 F 1 YY 0.000000 0.115968 0.403351 0.032951 0.553636
42 F 1 ZZ 0.000000 0.115968 0.403351 -0.032951 -0.553636
43 F 1 XY 0.095042 -0.000000 -0.000000 -0.000000 0.000000
44 F 1 XZ -0.022550 -0.000000 -0.000000 -0.000000 0.000000
45 F 1 YZ 0.000000 -0.000000 -0.000000 0.639284 -0.038049
46 F 1 XXX 0.000000 -0.050304 -0.086902 -0.000000 0.000000
47 F 1 YYY -0.000223 -0.000000 -0.000000 -0.000000 0.000000
48 F 1 ZZZ 0.000053 -0.000000 -0.000000 -0.000000 0.000000
49 F 1 XXY 0.000399 -0.000000 -0.000000 -0.000000 0.000000
50 F 1 XXZ -0.000095 -0.000000 -0.000000 -0.000000 0.000000
51 F 1 YYX 0.000000 0.033745 0.058296 -0.000657 -0.011041
52 F 1 YYZ 0.000024 -0.000000 -0.000000 -0.000000 0.000000
53 F 1 ZZX 0.000000 0.033745 0.058296 0.000657 0.011041
54 F 1 ZZY -0.000100 -0.000000 -0.000000 -0.000000 0.000000
55 F 1 XYZ 0.000000 -0.000000 -0.000000 -0.012749 0.000759
56 F 2 S 0.000000 -0.026119 -0.059315 -0.000000 0.000000
57 F 2 S 0.000000 0.033743 -0.172624 -0.000000 0.000000
58 F 2 S 0.000000 0.025360 -0.056978 -0.000000 0.000000
59 F 2 S 0.000000 0.853992 1.316331 -0.000000 0.000000
60 F 2 X 0.000000 0.006300 -0.091800 -0.000000 0.000000
61 F 2 Y 0.061480 -0.000000 -0.000000 -0.000000 0.000000
62 F 2 Z -0.014587 -0.000000 -0.000000 -0.000000 0.000000
63 F 2 X 0.000000 -0.044753 -0.088182 -0.000000 0.000000
64 F 2 Y 0.031443 -0.000000 -0.000000 -0.000000 0.000000
65 F 2 Z -0.007460 -0.000000 -0.000000 -0.000000 0.000000
66 F 2 X 0.000000 0.006961 -2.799717 -0.000000 0.000000
67 F 2 Y 0.240238 -0.000000 -0.000000 -0.000000 0.000000
68 F 2 Z -0.057000 -0.000000 -0.000000 -0.000000 0.000000
69 F 2 XX 0.000000 0.000960 -0.008232 -0.000000 0.000000
70 F 2 YY 0.000000 -0.000480 0.004116 0.001502 0.025234
71 F 2 ZZ 0.000000 -0.000480 0.004116 -0.001502 -0.025234
72 F 2 XY 0.002309 -0.000000 -0.000000 -0.000000 0.000000
73 F 2 XZ -0.000548 -0.000000 -0.000000 -0.000000 0.000000
74 F 2 YZ 0.000000 -0.000000 -0.000000 0.029138 -0.001734
75 F 2 XX 0.000000 0.046258 0.060494 -0.000000 0.000000
76 F 2 YY 0.000000 -0.023129 -0.030247 -0.004485 -0.075361
77 F 2 ZZ 0.000000 -0.023129 -0.030247 0.004485 0.075361
78 F 2 XY -0.024588 -0.000000 -0.000000 -0.000000 0.000000
79 F 2 XZ 0.005834 -0.000000 -0.000000 -0.000000 0.000000
80 F 2 YZ 0.000000 -0.000000 -0.000000 -0.087019 0.005179
81 F 2 XXX 0.000000 -0.013003 0.007808 -0.000000 0.000000
82 F 2 YYY -0.000313 -0.000000 -0.000000 -0.000000 0.000000
83 F 2 ZZZ 0.000074 -0.000000 -0.000000 -0.000000 0.000000
84 F 2 XXY 0.000560 -0.000000 -0.000000 -0.000000 0.000000
85 F 2 XXZ -0.000133 -0.000000 -0.000000 -0.000000 0.000000
86 F 2 YYX 0.000000 0.008723 -0.005237 -0.000231 -0.003877
87 F 2 YYZ 0.000033 -0.000000 -0.000000 -0.000000 0.000000
88 F 2 ZZX 0.000000 0.008723 -0.005237 0.000231 0.003877
89 F 2 ZZY -0.000140 -0.000000 -0.000000 -0.000000 0.000000
90 F 2 XYZ 0.000000 -0.000000 -0.000000 -0.004477 0.000266
91 F 2 S 0.000000 -0.601806 11.148741 -0.000000 0.000000
92 F 2 X 0.000000 0.973486 -3.062116 -0.000000 0.000000
93 F 2 Y -1.762003 -0.000000 -0.000000 -0.000000 0.000000
94 F 2 Z 0.418062 -0.000000 -0.000000 -0.000000 0.000000
95 F 2 XX 0.000000 -0.231935 0.806702 -0.000000 0.000000
96 F 2 YY 0.000000 0.115968 -0.403351 0.032951 0.553636
97 F 2 ZZ 0.000000 0.115968 -0.403351 -0.032951 -0.553636