This file is indexed.

/usr/share/gdis/models/baso4-011.mvnout is in gdis-data 0.90-4.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below.

  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
****************************************************
                  MARVIN'S Program

                    Version   1.90a
         Compiled on 04/02/01 at 16:03:25

      Minimization And Relaxation of Vacancies
       and Interstitials Near Surfaces Program

              David Gay and Andrew Rohl

      The Royal Institution of Great Britain
                    1991 - 1992

       Run started on Mon Apr 02 at 20:41:34
        Executing on localhost under Darwin
****************************************************

MARVIN reading file baso4-011.mvn

Reading keyword...
title surface build exclude cell basis miller shift region bulk-energy output 
element buckingham buckingham morse three-body accuracy 

*** Mon Apr 02 20:41:34 ***
elapsed time for input = 0.03     total = 0.03

*** Mon Apr 02 20:41:34 ***
elapsed time for building molecules = 0.00     total = 0.03



TITLE
The (011) surface of barite 



ION DATA
----------------------------------------------------------------------
Ion  Type       Charge    Atomic    Mass     Covalent    Van der Waals
                          Number              Radius        Radius
----------------------------------------------------------------------
 Ba core        2.0000      56    137.3270     1.34          2.00
 S  core        1.3600      16     32.0660     1.02          1.80
 O  core       -0.8400       8     15.9990     0.68          1.40
----------------------------------------------------------------------



TWO-BODY POTENTIALS
--------------------------------------------------------------------------------
Ion Type a   Ion Type b    Potential         Parameters             Min R  Max R
                             Type                                    (Angstroms)
--------------------------------------------------------------------------------
                       Molecular mechanics potentials
S  core      O  core      Morse            5.0000   1.2000   1.5050 
--------------------------------------------------------------------------------
                       Intermolecular potentials
Ba core      O  core      Buckingham    4223.8400   0.2907   0.0000  0.00 10.00
O  core      O  core      Buckingham  103585.0200   0.2000  25.9800  0.00 15.00
--------------------------------------------------------------------------------


THREE-BODY POTENTIALS
--------------------------------------------------------------------------------
Pivot Ion    Ion Type    Ion Type                Parameters       Rp-a Rp-b Ra-b
  Type          a           b                                      (Angstroms) 
--------------------------------------------------------------------------------
 S  core     O  core     O  core       15.00                109.5
--------------------------------------------------------------------------------



BLOCK A DATA
----------------------------------------------------
Lattice Constant:        1.00000 Angstroms

Lattice Vectors:         8.88846   0.00000   0.00000
                         0.00000   5.47080   0.00000
                         0.00000   0.00000   7.14309

Miller Index:            0.00000   1.00000   1.00000

Surface Vectors:         1.00000   0.00000
                         0.00000   1.00000

Bulk Energy:          -181.62126 eV/cell
Region Sizes:            2.00000   8.00000
Maximum Interaction     20.25600
----------------------------------------------------


BLOCK A BASIS
------------------------------------------------------------
 No   Ion Type               Coordinates            Molecule
------------------------------------------------------------
   1  Ba core         6.11200   1.36770   2.42468      0
   2  Ba core         1.66778   1.36770   1.14686      0
   3  Ba core         2.77645   4.10310   4.71841      0
   4  Ba core         7.22068   4.10310   5.99622      0
      centroid        3.93894   4.10310   1.39720      1
   5  S  core         3.94327   4.10310   1.38552      1
   6  O  core         5.27280   4.10310   0.82298      1
   7  O  core         3.77326   2.92684   2.21581      1
   8  O  core         2.93213   4.10310   0.34590      1
   9  O  core         3.77326   5.27936   2.21581      1
      centroid        9.39374   1.36770   4.96875      2
  10  S  core         9.38941   1.36770   4.95707      2
  11  O  core         9.55943   2.54396   5.78735      2
  12  O  core        10.40055   1.36770   3.91744      2
  13  O  core         9.55943   0.19144   5.78735      2
  14  O  core         8.05988   1.36770   4.39452      2
      centroid        8.38317   4.10310   2.17434      3
  15  S  core         8.38750   4.10310   2.18602      3
  16  O  core         8.21748   5.27936   1.35573      3
  17  O  core         7.37636   4.10310   3.22564      3
  18  O  core         9.71703   4.10310   2.74856      3
  19  O  core         8.21748   2.92684   1.35573      3
      centroid        4.94951   1.36770   5.74588      4
  20  S  core         4.94519   1.36770   5.75756      4
  21  O  core         5.11520   2.54396   4.92728      4
  22  O  core         3.61565   1.36770   6.32010      4
  23  O  core         5.11520   0.19144   4.92728      4
  24  O  core         5.95632   1.36770   6.79718      4
------------------------------------------------------------



SURFACE DATA
-------------------------------------------------------------------------
Surface Area:               79.97301734 Angstrom^2

Surface Dipole:             -0.00001344     -35.98961454       0.00000000

Surface Normal:              0.00000000       0.79390514       0.60804163

Transformation Matrix:       1.00000000       0.00000000       0.00000000
                             0.00000000       0.60804163      -0.79390514
                             0.00000000       0.79390514       0.60804163

Surface Vectors:             8.88845500       0.00000000
                             0.00000000       8.99740364

Reciprocal Vectors:          0.11250549       0.00000000
                             0.00000000       0.11114317

Shift:                      -0.41400000
Layer Thickness:             4.34329307
-------------------------------------------------------------------------


*** Mon Apr 02 20:41:34 ***
elapsed time for building lattice = 0.02     total = 0.05

*** Mon Apr 02 20:41:34 ***
elapsed time for building three-body list = 0.03     total = 0.08


BLOCK A  REGION 1  (REGION 1A)
---------------------------------------------------------------------
 No   Ion Type                   Coordinates                 Charge
---------------------------------------------------------------------
   1 Ba core         2.77645200   1.09334719  -0.76200572    2.0000*
   2 Ba core         1.66777500   5.59204940  -0.76200602    2.0000*
   3 Ba core         7.22067900   5.74981440  -4.32833346    2.0000*
   4 Ba core         6.11200300   1.25111298  -4.32833376    2.0000*
   5 Ba core         2.77645200   6.76427909  -5.10529878    2.0000
   6 Ba core         1.66777500   2.26557767  -5.10529909    2.0000
   7 Ba core         7.22067900   2.42334267  -8.67162652    2.0000
   8 Ba core         6.11200300   6.92204488  -8.67162683    2.0000
   9 S  core         4.94518500   7.60252287  -2.30180153    1.3600*
  10 S  core         8.38749700   3.10382145  -2.30180183    1.3600*
  11 S  core         0.50095700   8.23804235  -2.78853764    1.3600*
  12 S  core         3.94327000   3.73934093  -2.78853795    1.3600*
  13 S  core         4.94518500   4.27605114  -6.64509460    1.3600
  14 S  core         8.38749700   8.77475336  -6.64509490    1.3600
  15 S  core         0.50095700   4.91157062  -7.13183071    1.3600
  16 S  core         3.94327000   0.41286920  -7.13183101    1.3600
  17 O  core         3.77325800   3.79538686  -1.34985002   -0.8400*
  18 O  core         0.67097000   8.29408908  -1.34985033   -0.8400*
  19 O  core         7.37636100   2.27846020  -1.66966838   -0.8400*
  20 O  core         5.95632100   6.77716242  -1.66966868   -0.8400*
  21 O  core         8.21748500   4.47820483  -1.87281143   -0.8400*
  22 O  core         5.11519700   8.97690704  -1.87281173   -0.8400*
  23 O  core         9.71702700   2.65721647  -1.95975288   -0.8400*
  24 O  core         3.61565500   7.15591868  -1.95975318   -0.8400*
  25 O  core         5.27279900   4.18594512  -3.13058629   -0.8400*
  26 O  core        -0.82857200   8.68464734  -3.13058660   -0.8400*
  27 O  core         3.77325800   2.36495676  -3.21752774   -0.8400*
  28 O  core         0.67097000   6.86365898  -3.21752805   -0.8400*
  29 O  core         2.93213300   4.56470139  -3.42067080   -0.8400*
  30 O  core         1.51209400   9.06340360  -3.42067110   -0.8400*
  31 O  core         8.21748500   3.04777473  -3.74048915   -0.8400*
  32 O  core         5.11519700   7.54647694  -3.74048945   -0.8400*
  33 O  core         3.77325800   0.46891513  -5.69314309   -0.8400
  34 O  core         0.67097000   4.96761735  -5.69314339   -0.8400
  35 O  core         7.37636100   7.94939211  -6.01296144   -0.8400
  36 O  core         5.95632100   3.45069068  -6.01296175   -0.8400
  37 O  core         8.21748500  10.14913673  -6.21610450   -0.8400
  38 O  core         5.11519700   5.65043531  -6.21610480   -0.8400
  39 O  core         9.71702700   8.32814837  -6.30304595   -0.8400
  40 O  core         3.61565500   3.82944695  -6.30304625   -0.8400
  41 O  core         5.27279900   0.85947339  -7.47387936   -0.8400
  42 O  core        -0.82857200   5.35817560  -7.47387967   -0.8400
  43 O  core         3.77325800  -0.96151497  -7.56082081   -0.8400
  44 O  core         0.67097000   3.53718724  -7.56082112   -0.8400
  45 O  core         2.93213300   1.23822965  -7.76396386   -0.8400
  46 O  core         1.51209400   5.73693187  -7.76396417   -0.8400
  47 O  core         8.21748500   8.71870663  -8.08378222   -0.8400
  48 O  core         5.11519700   4.22000521  -8.08378252   -0.8400
---------------------------------------------------------------------


BLOCK A  REGION 2  (REGION 2A)
---------------------------------------------------------------------
 No   Ion Type                   Coordinates                 Charge
---------------------------------------------------------------------
   1 Ba core         2.77645200   3.43780736  -9.44859185    2.0000
   2 Ba core         1.66777500   7.93650957  -9.44859216    2.0000
   3 Ba core         7.22067900   8.09427457 -13.01491959    2.0000
   4 Ba core         6.11200300   3.59557315 -13.01491990    2.0000
   5 Ba core         2.77645200   0.11133562 -13.79188492    2.0000
   6 Ba core         1.66777500   4.61003784 -13.79188522    2.0000
   7 Ba core         7.22067900   4.76780283 -17.35821266    2.0000
   8 Ba core         6.11200300   0.26910141 -17.35821297    2.0000
   9 Ba core         2.77645200   5.78226753 -18.13517799    2.0000
  10 Ba core         1.66777500   1.28356610 -18.13517829    2.0000
  11 Ba core         7.22067900   1.44133110 -21.70150573    2.0000
  12 Ba core         6.11200300   5.94003332 -21.70150603    2.0000
  13 Ba core         2.77645200   2.45579579 -22.47847106    2.0000
  14 Ba core         1.66777500   6.95449801 -22.47847136    2.0000
  15 Ba core         7.22067900   7.11226300 -26.04479880    2.0000
  16 Ba core         6.11200300   2.61356158 -26.04479910    2.0000
  17 Ba core         2.77645200   8.12672769 -26.82176413    2.0000
  18 Ba core         1.66777500   3.62802627 -26.82176443    2.0000
  19 Ba core         7.22067900   3.78579127 -30.38809187    2.0000
  20 Ba core         6.11200300   8.28449348 -30.38809217    2.0000
  21 Ba core         2.77645200   4.80025596 -31.16505719    2.0000
  22 Ba core         1.66777500   0.30155454 -31.16505750    2.0000
  23 Ba core         7.22067900   0.45931954 -34.73138493    2.0000
  24 Ba core         6.11200300   4.95802175 -34.73138524    2.0000
  25 S  core         4.94518500   0.94957941 -10.98838767    1.3600
  26 S  core         8.38749700   5.44828162 -10.98838797    1.3600
  27 S  core         0.50095700   1.58509888 -11.47512378    1.3600
  28 S  core         3.94327000   6.08380110 -11.47512408    1.3600
  29 S  core         4.94518500   6.62051131 -15.33168074    1.3600
  30 S  core         8.38749700   2.12180989 -15.33168104    1.3600
  31 S  core         0.50095700   7.25603079 -15.81841685    1.3600
  32 S  core         3.94327000   2.75732936 -15.81841715    1.3600
  33 S  core         4.94518500   3.29403957 -19.67497380    1.3600
  34 S  core         8.38749700   7.79274179 -19.67497411    1.3600
  35 S  core         0.50095700   3.92955905 -20.16170991    1.3600
  36 S  core         3.94327000   8.42826127 -20.16171022    1.3600
  37 S  core         4.94518500   8.96497148 -24.01826687    1.3600
  38 S  core         8.38749700   4.46627006 -24.01826718    1.3600
  39 S  core         0.50095700   0.60308732 -24.50500298    1.3600
  40 S  core         3.94327000   5.10178953 -24.50500329    1.3600
  41 S  core         4.94518500   5.63849974 -28.36155994    1.3600
  42 S  core         8.38749700   1.13979832 -28.36156024    1.3600
  43 S  core         0.50095700   6.27401922 -28.84829605    1.3600
  44 S  core         3.94327000   1.77531780 -28.84829636    1.3600
  45 S  core         4.94518500   2.31202801 -32.70485301    1.3600
  46 S  core         8.38749700   6.81073022 -32.70485331    1.3600
  47 S  core         0.50095700   2.94754749 -33.19158912    1.3600
  48 S  core         3.94327000   7.44624970 -33.19158942    1.3600
  49 O  core         3.77325800   6.13984703 -10.03643616   -0.8400
  50 O  core         0.67097000   1.64114561 -10.03643646   -0.8400
  51 O  core         7.37636100   4.62292037 -10.35625451   -0.8400
  52 O  core         5.95632100   0.12421895 -10.35625482   -0.8400
  53 O  core         8.21748500   6.82266500 -10.55939757   -0.8400
  54 O  core         5.11519700   2.32396358 -10.55939787   -0.8400
  55 O  core         9.71702700   5.00167664 -10.64633901   -0.8400
  56 O  core         3.61565500   0.50297521 -10.64633932   -0.8400
  57 O  core         5.27279900   6.53040529 -11.81717243   -0.8400
  58 O  core        -0.82857200   2.03170387 -11.81717273   -0.8400
  59 O  core         3.77325800   4.70941693 -11.90411388   -0.8400
  60 O  core         0.67097000   0.21071551 -11.90411418   -0.8400
  61 O  core         2.93213300   6.90916156 -12.10725693   -0.8400
  62 O  core         1.51209400   2.41046013 -12.10725724   -0.8400
  63 O  core         8.21748500   5.39223489 -12.42707529   -0.8400
  64 O  core         5.11519700   0.89353347 -12.42707559   -0.8400
  65 O  core         3.77325800   2.81337530 -14.37972923   -0.8400
  66 O  core         0.67097000   7.31207751 -14.37972953   -0.8400
  67 O  core         7.37636100   1.29644864 -14.69954758   -0.8400
  68 O  core         5.95632100   5.79515085 -14.69954788   -0.8400
  69 O  core         8.21748500   3.49619326 -14.90269063   -0.8400
  70 O  core         5.11519700   7.99489548 -14.90269094   -0.8400
  71 O  core         9.71702700   1.67520490 -14.98963208   -0.8400
  72 O  core         3.61565500   6.17390712 -14.98963239   -0.8400
  73 O  core         5.27279900   3.20393356 -16.16046550   -0.8400
  74 O  core        -0.82857200   7.70263577 -16.16046580   -0.8400
  75 O  core         3.77325800   1.38294520 -16.24740695   -0.8400
  76 O  core         0.67097000   5.88164741 -16.24740725   -0.8400
  77 O  core         2.93213300   3.58268982 -16.45055000   -0.8400
  78 O  core         1.51209400   8.08139204 -16.45055031   -0.8400
  79 O  core         8.21748500   2.06576316 -16.77036836   -0.8400
  80 O  core         5.11519700   6.56446537 -16.77036866   -0.8400
  81 O  core         3.77325800   8.48430720 -18.72302229   -0.8400
  82 O  core         0.67097000   3.98560578 -18.72302260   -0.8400
  83 O  core         7.37636100   6.96738054 -19.04284065   -0.8400
  84 O  core         5.95632100   2.46867912 -19.04284095   -0.8400
  85 O  core         8.21748500   9.16712516 -19.24598370   -0.8400
  86 O  core         5.11519700   4.66842374 -19.24598401   -0.8400
  87 O  core         9.71702700   7.34613680 -19.33292515   -0.8400
  88 O  core         3.61565500   2.84743538 -19.33292546   -0.8400
  89 O  core         5.27279900   8.87486546 -20.50375857   -0.8400
  90 O  core        -0.82857200   4.37616404 -20.50375887   -0.8400
  91 O  core         3.77325800   7.05387710 -20.59070002   -0.8400
  92 O  core         0.67097000   2.55517568 -20.59070032   -0.8400
  93 O  core         2.93213300   9.25362172 -20.79384307   -0.8400
  94 O  core         1.51209400   4.75492030 -20.79384337   -0.8400
  95 O  core         8.21748500   7.73669506 -21.11366142   -0.8400
  96 O  core         5.11519700   3.23799364 -21.11366173   -0.8400
  97 O  core         3.77325800   5.15783547 -23.06631536   -0.8400
  98 O  core         0.67097000   0.65913405 -23.06631567   -0.8400
  99 O  core         7.37636100   3.64090881 -23.38613372   -0.8400
 100 O  core         5.95632100   8.13961102 -23.38613402   -0.8400
 101 O  core         8.21748500   5.84065343 -23.58927677   -0.8400
 102 O  core         5.11519700  10.33935565 -23.58927707   -0.8400
 103 O  core         9.71702700   4.01966507 -23.67621822   -0.8400
 104 O  core         3.61565500   8.51836729 -23.67621852   -0.8400
 105 O  core         5.27279900   5.54839373 -24.84705164   -0.8400
 106 O  core        -0.82857200   1.04969230 -24.84705194   -0.8400
 107 O  core         3.77325800   3.72740536 -24.93399308   -0.8400
 108 O  core         0.67097000  -0.77129606 -24.93399339   -0.8400
 109 O  core         2.93213300   5.92714999 -25.13713614   -0.8400
 110 O  core         1.51209400   1.42844857 -25.13713644   -0.8400
 111 O  core         8.21748500   4.41022333 -25.45695449   -0.8400
 112 O  core         5.11519700   8.90892554 -25.45695480   -0.8400
 113 O  core         3.77325800   1.83136373 -27.40960843   -0.8400
 114 O  core         0.67097000   6.33006595 -27.40960874   -0.8400
 115 O  core         7.37636100   0.31443707 -27.72942679   -0.8400
 116 O  core         5.95632100   4.81313929 -27.72942709   -0.8400
 117 O  core         8.21748500   2.51418170 -27.93256984   -0.8400
 118 O  core         5.11519700   7.01288391 -27.93257014   -0.8400
 119 O  core         9.71702700   0.69319334 -28.01951129   -0.8400
 120 O  core         3.61565500   5.19189555 -28.01951159   -0.8400
 121 O  core         5.27279900   2.22192199 -29.19034470   -0.8400
 122 O  core        -0.82857200   6.72062421 -29.19034501   -0.8400
 123 O  core         3.77325800   0.40093363 -29.27728615   -0.8400
 124 O  core         0.67097000   4.89963585 -29.27728646   -0.8400
 125 O  core         2.93213300   2.60067826 -29.48042921   -0.8400
 126 O  core         1.51209400   7.09938047 -29.48042951   -0.8400
 127 O  core         8.21748500   1.08375159 -29.80024756   -0.8400
 128 O  core         5.11519700   5.58245381 -29.80024786   -0.8400
 129 O  core         3.77325800   7.50229564 -31.75290150   -0.8400
 130 O  core         0.67097000   3.00359421 -31.75290180   -0.8400
 131 O  core         7.37636100   5.98536897 -32.07271985   -0.8400
 132 O  core         5.95632100   1.48666755 -32.07272016   -0.8400
 133 O  core         8.21748500   8.18511360 -32.27586291   -0.8400
 134 O  core         5.11519700   3.68641218 -32.27586321   -0.8400
 135 O  core         9.71702700   6.36412524 -32.36280436   -0.8400
 136 O  core         3.61565500   1.86542382 -32.36280466   -0.8400
 137 O  core         5.27279900   7.89285389 -33.53363777   -0.8400
 138 O  core        -0.82857200   3.39415247 -33.53363808   -0.8400
 139 O  core         3.77325800   6.07186553 -33.62057922   -0.8400
 140 O  core         0.67097000   1.57316411 -33.62057953   -0.8400
 141 O  core         2.93213300   8.27161016 -33.82372227   -0.8400
 142 O  core         1.51209400   3.77290874 -33.82372258   -0.8400
 143 O  core         8.21748500   6.75468350 -34.14354063   -0.8400
 144 O  core         5.11519700   2.25598208 -34.14354093   -0.8400
---------------------------------------------------------------------


BLOCK A  REGION 1  (REGION 1A)
----------------------------------------------------------------------
    Ion Type                            Gradients
----------------------------------------------------------------------
   1 Ba core         -3.44320393e-02   1.88856428e-03   2.21157506e-01
   2 Ba core          3.44318721e-02   1.88881504e-03   2.21157276e-01
   3 Ba core          3.00550002e-02   2.73150707e-03  -4.38971379e-02
   4 Ba core         -3.00549201e-02   2.73207164e-03  -4.38975143e-02
   5 Ba core         -1.16868627e-02   1.67528138e-03   2.75638938e-02
   6 Ba core          1.16865934e-02   1.67582478e-03   2.75634945e-02
   7 Ba core          9.25424013e-04   5.15028115e-05  -2.25104332e-03
   8 Ba core         -9.25359194e-04   5.20410309e-05  -2.25145699e-03
   9 S  core         -1.40218200e-01   1.41745677e-02   1.68327765e-02
  10 S  core          1.40218180e-01   1.41781127e-02   1.68301190e-02
  11 S  core          1.08392936e-01  -2.64024163e-02   1.65607708e-02
  12 S  core         -1.08394781e-01  -2.63988908e-02   1.65581014e-02
  13 S  core         -6.35816047e-03  -2.64424097e-04  -3.37180042e-03
  14 S  core          6.35816258e-03  -2.60845839e-04  -3.37453896e-03
  15 S  core          4.44426179e-03  -2.66605675e-05   2.26442627e-03
  16 S  core         -4.44611949e-03  -2.31136803e-05   2.26171095e-03
  17 O  core          1.11447944e-01   2.95061316e-02  -9.24097438e-02
  18 O  core         -1.11447080e-01   2.95069560e-02  -9.24104636e-02
  19 O  core         -4.88151834e-02  -8.39691945e-03  -1.94543970e-02
  20 O  core          4.88149873e-02  -8.39592397e-03  -1.94550328e-02
  21 O  core         -1.04901480e-01  -1.09682243e-02  -4.13801927e-02
  22 O  core          1.04901437e-01  -1.09671264e-02  -4.13808115e-02
  23 O  core         -6.96156106e-02  -2.08632386e-02  -8.25635960e-02
  24 O  core          6.96156946e-02  -2.08622490e-02  -8.25642384e-02
  25 O  core          4.26385184e-02   9.57163668e-03   4.55007871e-02
  26 O  core         -4.26385199e-02   9.57287126e-03   4.54998297e-02
  27 O  core          3.65194082e-02   9.94187548e-03  -2.71771179e-02
  28 O  core         -3.65184455e-02   9.94296096e-03  -2.71777483e-02
  29 O  core          2.60604178e-02   5.70284151e-04  -2.85899236e-02
  30 O  core         -2.60600180e-02   5.70959092e-04  -2.85904375e-02
  31 O  core         -3.13568791e-02  -3.65608107e-03   8.36401393e-03
  32 O  core          3.13568284e-02  -3.65508733e-03   8.36309625e-03
  33 O  core          6.85745202e-03   6.25461478e-05  -4.99863175e-03
  34 O  core         -6.85650146e-03   6.34540244e-05  -4.99950928e-03
  35 O  core         -2.83725575e-03   5.27018686e-04   6.39837915e-03
  36 O  core          2.83703532e-03   5.27948935e-04   6.39766341e-03
  37 O  core         -4.98664770e-03  -4.75633188e-04   3.42381431e-03
  38 O  core          4.98660116e-03  -4.74464703e-04   3.42309791e-03
  39 O  core         -4.79551273e-03   3.49209958e-04  -2.38007114e-03
  40 O  core          4.79560801e-03   3.50160136e-04  -2.38079953e-03
  41 O  core          2.09624056e-03   4.56481818e-05   1.15185366e-03
  42 O  core         -2.09625426e-03   4.69264923e-05   1.15087598e-03
  43 O  core          1.93625645e-03  -1.05393925e-04  -1.13555372e-03
  44 O  core         -1.93530898e-03  -1.04315182e-04  -1.13619998e-03
  45 O  core          8.32473318e-04   3.53628582e-05  -1.74375036e-03
  46 O  core         -8.32081591e-04   3.60617472e-05  -1.74428392e-03
  47 O  core         -1.34103676e-03   3.80997874e-05   8.65008920e-04
  48 O  core          1.34099060e-03   3.90968056e-05   8.64070384e-04
----------------------------------------------------------------------
Gnorm =       7.76256719


ENERGY BREAKDOWN
----------------------------------------------
Repulsive Energy     =    -145.08533465 eV
Polarization Energy  =       0.00000000 eV
Electrostatic Energy =    -210.35285074 eV
                Real =    -210.95761377 eV
          Reciprocal =       0.60476303 eV
Three-Body Energy    =       0.08152460 eV
Four-Body Energy     =       0.00000000 eV
Boundary Interaction =      -7.88584688 eV
Total Energy         =    -363.24250767 eV
----------------------------------------------
Attachment Energy    =      -3.67613338 eV/mol
Slice Energy         =     -41.72918008 eV/mol
----------------------------------------------
Surface Energy       =   1.5799 (0.0000) J/m^2
----------------------------------------------


BEGIN BFGS MINIMIZATION

Cycle  0:    Energy = -363.2425077     Gnorm =    7.76257    Cpu =    0.66
     Calculating hessian
Cycle  1:    Energy = -365.3392102     Gnorm =    3.65487    Cpu =    3.48
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.288739 root=0.083333 reset=0.050000 drop=0.423008
Cycle  2:    Energy = -365.6419198     Gnorm =    2.03508    Cpu =    5.66
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.300474 root=0.083333 reset=0.050000 drop=0.072828
Cycle  3:    Energy = -365.7947424     Gnorm =    1.06025    Cpu =    7.83
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.462160 root=0.083333 reset=0.050000 drop=0.024608
Cycle  4:    Energy = -365.9424674     Gnorm =    1.04882    Cpu =   10.41
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.290721 root=0.083333 reset=0.050000 drop=0.016850
Cycle  5:    Energy = -365.9768442     Gnorm =    0.87606    Cpu =   12.53
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.319010 root=0.083333 reset=0.050000 drop=0.011806
Cycle  6:    Energy = -366.0212493     Gnorm =    0.57574    Cpu =   15.17
     Marvin output written to file "011-5.mvn-r"
     trimming p_vec back
     Hessian info cos=0.337862 root=0.083333 reset=0.050000 drop=0.004375
Cycle  7:    Energy = -366.0375475     Gnorm =    0.65240    Cpu =   17.30
     Marvin output written to file "011-5.mvn-r"
     trimming p_vec back
     Hessian info cos=0.219408 root=0.083333 reset=0.050000 drop=0.004268
Cycle  8:    Energy = -366.0458630     Gnorm =    0.68518    Cpu =   19.63
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.239025 root=0.083333 reset=0.050000 drop=0.001661
Cycle  9:    Energy = -366.0642509     Gnorm =    0.71761    Cpu =   22.37
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.366765 root=0.083333 reset=0.050000 drop=0.001323
Cycle 10:    Energy = -366.0781184     Gnorm =    0.39208    Cpu =   24.45
     Marvin output written to file "011-5.mvn-r"
     Calculating hessian
Cycle 11:    Energy = -366.0967908     Gnorm =    0.17897    Cpu =   27.78
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.356849 root=0.083333 reset=0.050000 drop=0.002561
Cycle 12:    Energy = -366.0981330     Gnorm =    0.03741    Cpu =   30.46
     Marvin output written to file "011-5.mvn-r"
     trimming p_vec back
     Hessian info cos=0.316114 root=0.083333 reset=0.050000 drop=0.001389
Cycle 13:    Energy = -366.0988074     Gnorm =    0.03434    Cpu =   32.58
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.212998 root=0.083333 reset=0.050000 drop=0.000035
Cycle 14:    Energy = -366.0989312     Gnorm =    0.01303    Cpu =   34.70
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.210366 root=0.083333 reset=0.050000 drop=0.000057
Cycle 15:    Energy = -366.0989507     Gnorm =    0.00523    Cpu =   36.89
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.177070 root=0.083333 reset=0.050000 drop=0.000006
Cycle 16:    Energy = -366.0989525     Gnorm =    0.00185    Cpu =   39.04
     Marvin output written to file "011-5.mvn-r"
     Hessian info cos=0.195878 root=0.083333 reset=0.050000 drop=0.000001
Cycle 17:    Energy = -366.0989537     Gnorm =    0.00112    Cpu =   41.20
     Marvin output written to file "011-5.mvn-r"
     Change in energy test satisfied

ENERGY BREAKDOWN
----------------------------------------------
Repulsive Energy     =    -142.05636413 eV
Polarization Energy  =       0.00000000 eV
Electrostatic Energy =    -216.76356665 eV
                Real =    -216.84080393 eV
          Reciprocal =       0.07723728 eV
Three-Body Energy    =       0.22367658 eV
Four-Body Energy     =       0.00000000 eV
Boundary Interaction =      -7.50269954 eV
Total Energy         =    -366.09895374 eV
----------------------------------------------
Attachment Energy    =      -3.26742353 eV/mol
Slice Energy         =     -42.63661492 eV/mol
----------------------------------------------
Surface Energy       =   0.9308 (0.1535) J/m^2
----------------------------------------------



BLOCK A  REGION 1  (REGION 1A)
--------------------------------------------------------------------------------
 No  Ion Type                  Coordinates                   Displacement
--------------------------------------------------------------------------------
   1 Ba core          2.66203    1.14028   -1.11739   -0.11442  0.04694 -0.35539
   2 Ba core          1.78267    5.63909   -1.11763    0.11490  0.04704 -0.35562
   3 Ba core          7.02075    6.00013   -3.91099   -0.19993  0.25031  0.41734
   4 Ba core          6.31216    1.50151   -3.91101    0.20016  0.25039  0.41733
   5 Ba core          2.70298    6.67303   -5.29474   -0.07347 -0.09125 -0.18944
   6 Ba core          1.74127    2.17443   -5.29462    0.07350 -0.09115 -0.18933
   7 Ba core          7.18451    2.44223   -8.63065   -0.03617  0.01889  0.04097
   8 Ba core          6.14818    6.94094   -8.63070    0.03618  0.01889  0.04093
   9 S  core          4.71470    7.70325   -1.87158   -0.23049  0.10073  0.43022
  10 S  core          8.61775    3.20484   -1.87196    0.23025  0.10102  0.42984
  11 S  core          0.57089    8.22772   -2.83689    0.06993 -0.01032 -0.04835
  12 S  core          3.87338    3.72883   -2.83708   -0.06989 -0.01051 -0.04854
  13 S  core          4.94953    4.30214   -6.58308    0.00434  0.02608  0.06201
  14 S  core          8.38321    8.80082   -6.58302   -0.00429  0.02606  0.06207
  15 S  core          0.42409    4.86148   -7.12709   -0.07687 -0.05010  0.00474
  16 S  core          4.02016    0.36270   -7.12705    0.07689 -0.05016  0.00479
  17 O  core          3.65583    3.69970   -1.38974   -0.11743 -0.09569 -0.03989
  18 O  core          0.78863    8.19842   -1.38957    0.11766 -0.09567 -0.03972
  19 O  core          7.43357    2.48065   -1.55571    0.05721  0.20219  0.11396
  20 O  core          5.89892    6.97885   -1.55600   -0.05740  0.20168  0.11367
  21 O  core          8.35322    4.62118   -1.96569    0.13573  0.14298 -0.09288
  22 O  core          4.97960    9.11950   -1.96599   -0.13560  0.14259 -0.09318
  23 O  core          9.68428    3.00750   -0.85827   -0.03275  0.35028  1.10148
  24 O  core          3.64879    7.50647   -0.85704    0.03313  0.35055  1.10272
  25 O  core          5.20851    4.12932   -3.18092   -0.06428 -0.05662 -0.05033
  26 O  core         -0.76439    8.62794   -3.18052    0.06419 -0.05671 -0.04993
  27 O  core          3.63917    2.40147   -3.33340   -0.13408  0.03652 -0.11587
  28 O  core          0.80535    6.90047   -3.33344    0.13438  0.03681 -0.11591
  29 O  core          2.89165    4.61061   -3.42057   -0.04049  0.04591  0.00010
  30 O  core          1.55231    9.10986   -3.42033    0.04022  0.04646  0.00034
  31 O  core          9.10256    2.76471   -3.15877    0.88508 -0.28307  0.58172
  32 O  core          4.22873    7.26284   -3.15786   -0.88647 -0.28364  0.58263
  33 O  core          3.95465    0.39746   -5.67682    0.18140 -0.07146  0.01632
  34 O  core          0.48960    4.89635   -5.67688   -0.18137 -0.07127  0.01626
  35 O  core          7.44051    7.87928   -5.96449    0.06415 -0.07012  0.04847
  36 O  core          5.89223    3.38052   -5.96466   -0.06410 -0.07017  0.04830
  37 O  core          8.14325   10.16030   -6.10324   -0.07424  0.01116  0.11286
  38 O  core          5.18952    5.66160   -6.10320    0.07432  0.01116  0.11290
  39 O  core          9.75299    8.43898   -6.28403    0.03596  0.11083  0.01902
  40 O  core          3.57975    3.94030   -6.28410   -0.03591  0.11085  0.01895
  41 O  core          5.32332    0.75353   -7.57288    0.05053 -0.10594 -0.09900
  42 O  core         -0.87906    5.25231   -7.57294   -0.05049 -0.10587 -0.09906
  43 O  core          3.75082   -0.99934   -7.56549   -0.02243 -0.03783 -0.00467
  44 O  core          0.69341    3.49940   -7.56545    0.02244 -0.03779 -0.00463
  45 O  core          2.99567    1.24437   -7.68454    0.06354  0.00614  0.07942
  46 O  core          1.44859    5.74308   -7.68464   -0.06351  0.00615  0.07933
  47 O  core          8.21687    8.77448   -8.02808   -0.00062  0.05577  0.05570
  48 O  core          5.11584    4.27589   -8.02814    0.00064  0.05589  0.05564
--------------------------------------------------------------------------------
Surface Dipole:           0.00181 -35.31386  -2.02876


BLOCK A  REGION 1  (REGION 1A)
----------------------------------------------------------------------
    Ion Type                            Gradients
----------------------------------------------------------------------
   1 Ba core         -1.36450810e-06   2.27182342e-06  -1.70800828e-06
   2 Ba core         -2.16584432e-06  -2.53162607e-06   2.19525089e-06
   3 Ba core         -9.91444205e-06   2.56537631e-06   4.74477642e-06
   4 Ba core         -3.78424659e-06   6.09427825e-07   1.83841777e-06
   5 Ba core         -2.51780873e-06  -6.78640114e-07  -8.75628330e-06
   6 Ba core          2.99454616e-07   4.79192679e-07  -2.23471773e-06
   7 Ba core         -9.50372128e-09   9.45837171e-08   2.74246805e-07
   8 Ba core         -2.17470298e-07  -6.64011743e-07  -1.63103559e-08
   9 S  core         -1.46000520e-06   2.24639224e-06   2.22057149e-06
  10 S  core         -2.20599989e-06   2.36996322e-06  -3.75961983e-06
  11 S  core         -2.78212820e-06   5.33916570e-06   5.29028687e-07
  12 S  core          3.93562254e-06   4.62751489e-07  -3.03033436e-07
  13 S  core         -2.53451328e-08  -8.14941245e-08   6.43416013e-07
  14 S  core          4.78484545e-07  -1.84658903e-07  -5.56075402e-07
  15 S  core         -4.69331005e-07  -1.77707202e-07   7.18408832e-07
  16 S  core         -1.77948691e-07   3.63773498e-08   6.40474493e-07
  17 O  core         -1.00791279e-06   1.19745689e-06  -1.16218988e-07
  18 O  core         -4.12531839e-08  -4.96818793e-07  -2.36392862e-06
  19 O  core         -1.01632317e-07  -6.11404672e-06  -1.92711627e-06
  20 O  core          2.61626017e-05   6.99286484e-06   5.25505035e-06
  21 O  core          1.73655091e-05  -2.01007738e-05   3.87137360e-08
  22 O  core          1.84203939e-05   3.81282549e-06   8.96902934e-07
  23 O  core         -7.94968032e-06   1.00981978e-05  -1.48397152e-05
  24 O  core         -2.34512331e-05  -6.23644524e-06   2.37693429e-05
  25 O  core          5.13277130e-07  -2.75166331e-06   1.55952938e-06
  26 O  core          3.59881667e-07  -2.94541940e-06  -2.15145895e-07
  27 O  core          1.61648367e-06   5.49098755e-07  -2.16808879e-06
  28 O  core          2.25780179e-06   1.24114054e-06   2.84260430e-07
  29 O  core         -5.65069226e-06  -7.92347394e-07   2.41269572e-06
  30 O  core          2.99106481e-06  -9.81450691e-06   9.98098080e-07
  31 O  core         -4.90748170e-06   1.77539762e-05   2.64680794e-05
  32 O  core         -6.15168418e-06  -5.50202812e-06  -3.15915832e-05
  33 O  core          1.86075738e-06  -5.32368106e-07  -1.01666819e-06
  34 O  core          1.63460815e-07   1.41218092e-07  -1.61139931e-06
  35 O  core         -9.50059850e-07  -2.88181733e-07  -1.10039611e-07
  36 O  core          7.40228242e-08  -8.74487378e-07  -1.29069369e-06
  37 O  core          1.46974748e-07   4.69332413e-07   1.33748394e-06
  38 O  core          6.82839327e-07   1.74025286e-06   9.61822796e-07
  39 O  core         -8.21240680e-07  -9.63272706e-08  -6.28402519e-08
  40 O  core          2.34135292e-07  -6.59459535e-07  -1.94605854e-07
  41 O  core         -5.68300029e-07  -9.89729699e-08   1.12140433e-07
  42 O  core          7.61093616e-07   5.57259607e-07  -2.75324250e-07
  43 O  core          4.93209390e-07   5.02177647e-07   2.39220185e-07
  44 O  core         -7.36680673e-08   3.24683902e-07   4.44316661e-07
  45 O  core          7.89033249e-07  -5.07073055e-08  -8.61442229e-07
  46 O  core         -1.02383762e-06  -2.90588747e-07  -5.74514892e-07
  47 O  core         -8.22240504e-08  -8.71021939e-08  -3.80913753e-07
  48 O  core          1.02162097e-07   1.71381279e-07  -1.21027575e-06
----------------------------------------------------------------------
Gnorm =       0.00112199

-------------------------------------------
TIMING BREAKDOWN
 Routine                No. calls     Time
-------------------------------------------
 input                      1         0.01
 calc energy               76        40.95
 matrix inverter            2         0.08
-------------------------------------------



*** Mon Apr 02 20:42:23 ***
elapsed time for MARVIN run = 0.00     total = 41.20

*** MARVIN HAS FINISHED***