38
Ti(IV)/1 b3lyp/def2-svp pos. A E(Ha)=-3470.66327848 XC=RB3LYP Z=-7 SetMult.=1
O               4.58071            -0.00997            -2.85862
O               4.24739            -0.00015             0.08180
O               2.86680            -1.92976            -1.36716
O               4.45204             0.01056             3.06415
O               1.72389            -4.19494             0.05863
O               2.87323            -1.93939             1.46956
O               2.86781             1.91882            -1.37638
O               1.51549            -0.00454            -2.75799
O               2.87269             1.95044             1.45949
O               1.38859             0.00003             0.00800
O               0.00115            -1.98337            -1.25363
O               1.45046             0.00455             2.75611
O               1.72320             4.19472             0.01193
O              -0.00174            -1.98792             1.27247
O              -1.72319            -4.19472             0.01360
O              -0.00108             1.98271            -1.25482
O              -1.51536             0.00298            -2.75808
O               0.00167             1.98861             1.27127
O              -1.38859             0.00002             0.00791
O              -2.86788            -1.91952            -1.37566
O              -1.45059            -0.00289             2.75603
O              -2.87255            -1.94971             1.46025
O              -2.86657             1.92908            -1.36819
O              -1.72389             4.19496             0.05673
O              -4.58058             0.00893            -2.85884
O              -2.87353             1.94014             1.46852
O              -4.24739             0.00014             0.08159
O              -4.45218            -0.00940             3.06395
Nb              0.00003            -0.00023            -1.68312
Ti             -0.00003            -0.00001             1.68698
Nb              3.31722            -0.00690            -1.63110
Nb              3.23235             0.00726             1.79578
Nb              1.65746            -2.43476             0.06556
Nb              1.65729             2.43486             0.04845
Nb             -1.65733            -2.43485             0.04918
Nb             -1.65744             2.43478             0.06466
Nb             -3.31714             0.00631            -1.63125
Nb             -3.23242            -0.00654             1.79563
38
Ti(IV)/1 b3lyp/def2-svp pos. B E(Ha)=-3470.64339048 XC=RB3LYP Z=-7 SetMult.=1
O              -3.07029            -4.36253             0.00000
O               2.82677            -4.56163             0.00000
O              -0.11330            -4.19460             0.00000
O              -1.48334            -2.74879             1.93165
O               1.35024            -2.84010             1.92901
O              -0.03182            -1.63297             4.18960
O              -1.48334            -2.74879            -1.93165
O               1.35024            -2.84010            -1.92901
O              -2.80283            -1.33184             0.00000
O              -0.02108            -1.33878             0.00000
O               2.76659            -1.52360             0.00000
O              -0.03182            -1.63297            -4.18960
O              -1.21981             0.11831             1.97498
O               1.31241             0.03056             1.98225
O              -1.21981             0.11831            -1.97498
O               0.14602             1.83597             4.18878
O               1.31241             0.03056            -1.98225
O              -2.68884             1.70217             0.00000
O               0.08210             1.41129             0.00000
O               2.91463             1.47525             0.00000
O              -1.26280             3.00994             1.92066
O               1.57848             2.90501             1.91417
O               0.14602             1.83597            -4.18878
O              -1.26280             3.00994            -1.92066
O               1.57848             2.90501            -1.91417
O              -2.67818             4.80896             0.00000
O               0.22059             4.37146             0.00000
O               3.11598             4.47608             0.00000
Nb             -1.68202             0.16683             0.00000
Nb              1.77448             0.06300             0.00000
Nb             -1.78458            -3.16291             0.00000
Nb              1.62722            -3.27587             0.00000
Nb             -0.02844            -1.57900             2.43045
Nb             -0.02844            -1.57900            -2.43045
Nb              0.15451             1.79772             2.42315
Nb              0.15451             1.79772            -2.42315
Nb             -1.47055             3.52277             0.00000
Ti              1.90768             3.35880             0.00000
38
Ti(IV)/1 b3lyp/def2-svp pos. C E(Ha)=-3470.64616461 XC=RB3LYP Z=-7 SetMult.=1
O               4.51238            -0.05452            -2.94972
O               4.51137            -0.05414             2.95073
O               4.24366            -0.05619             0.00045
O               2.88380             1.90427            -1.40928
O               2.88332             1.90456             1.40980
O               1.81720             4.21504            -0.00141
O               2.78986            -1.94420            -1.41435
O               2.78957            -1.94411             1.41465
O               1.47298             0.01103            -2.78327
O               1.36692             0.00992             0.00017
O               1.47230             0.01050             2.78359
O               1.56886            -4.17716             0.00021
O               0.03802             2.02241            -1.26951
O               0.03782             2.02196             1.27015
O              -0.08312            -1.91937            -1.26752
O              -1.63250             4.18056             0.00276
O              -0.08353            -1.91984             1.26682
O              -1.54792             0.10814            -2.80524
O              -1.38927             0.06587            -0.00013
O              -1.54862             0.10654             2.80496
O              -2.86824             2.05046            -1.41056
O              -2.86887             2.04917             1.41164
O              -1.91051            -4.06249            -0.00168
O              -2.96186            -1.74852            -1.42240
O              -2.96233            -1.74969             1.42089
O              -4.61807             0.24979            -2.95673
O              -4.35607             0.17003            -0.00041
O              -4.61924             0.24729             2.95586
Nb             -0.05749             0.08418            -1.71667
Nb             -0.05796             0.08373             1.71666
Nb              3.26995            -0.02640            -1.70576
Nb              3.26935            -0.02601             1.70636
Nb              1.67068             2.46092            -0.00017
Nb              1.55703            -2.41598             0.00016
Ti             -1.64356             2.52974             0.00116
Nb             -1.80411            -2.29959            -0.00086
Nb             -3.37880             0.22604            -1.70287
Nb             -3.37950             0.22449             1.70244
38
Ti(IV)/1 B3LYP/def2-tzvp pos. A -3473.37815736
O               4.58622            -0.01087            -2.85966
O               4.24832            -0.00009             0.08173
O               2.86510            -1.93201            -1.37024
O               4.45919             0.01179             3.06849
O               1.72676            -4.20371             0.05884
O               2.87392            -1.94027             1.46997
O               2.86607             1.92010            -1.38057
O               1.51518            -0.00508            -2.76197
O               2.87322             1.95238             1.45878
O               1.38600             0.00006             0.01268
O               0.00122            -1.98810            -1.25754
O               1.45720             0.00495             2.76954
O               1.72570             4.20344             0.00776
O              -0.00174            -1.99654             1.27714
O              -1.72568            -4.20344             0.00944
O              -0.00115             1.98736            -1.25884
O              -1.51505             0.00341            -2.76207
O               0.00167             1.99729             1.27582
O              -1.38599            -0.00006             0.01259
O              -2.86621            -1.92082            -1.37983
O              -1.45733            -0.00321             2.76945
O              -2.87303            -1.95164             1.45956
O              -2.86480             1.93128            -1.37129
O              -1.72678             4.20375             0.05693
O              -4.58611             0.00988            -2.85987
O              -2.87426             1.94103             1.46890
O              -4.24832             0.00008             0.08153
O              -4.45932            -0.01070             3.06829
Nb              0.00003            -0.00014            -1.68895
Ti             -0.00003            -0.00011             1.68527
Nb              3.31869            -0.00748            -1.62998
Nb              3.23234             0.00798             1.80017
Nb              1.65948            -2.43940             0.06471
Nb              1.65916             2.43952             0.04590
Nb             -1.65917            -2.43950             0.04653
Nb             -1.65948             2.43944             0.06390
Nb             -3.31862             0.00693            -1.63013
Nb             -3.23241            -0.00734             1.80003
38
Ti(IV)/1 B3LYP/def2-tzvp pos. B  -3473.36431342
O              -3.07303            -4.36634             0.00000
O               2.82982            -4.56673             0.00000
O              -0.11270            -4.19444             0.00000
O              -1.48519            -2.74575             1.93232
O               1.35305            -2.83787             1.93004
O              -0.03202            -1.63315             4.19590
O              -1.48519            -2.74575            -1.93232
O               1.35305            -2.83787            -1.93004
O              -2.80462            -1.33024             0.00000
O              -0.01839            -1.33330             0.00000
O               2.77133            -1.52306             0.00000
O              -0.03202            -1.63315            -4.19590
O              -1.22372             0.12087             1.97982
O               1.31808             0.03355             1.98681
O              -1.22372             0.12087            -1.97982
O               0.15022             1.83864             4.19655
O               1.31808             0.03355            -1.98681
O              -2.68987             1.70422             0.00000
O               0.08452             1.41689             0.00000
O               2.91269             1.48261             0.00000
O              -1.26478             3.00975             1.92325
O               1.57873             2.90882             1.91332
O               0.15022             1.83864            -4.19655
O              -1.26478             3.00975            -1.92325
O               1.57873             2.90882            -1.91332
O              -2.68243             4.81159             0.00000
O               0.22202             4.36816             0.00000
O               3.14114             4.49838             0.00000
Nb             -1.68299             0.16594             0.00000
Nb              1.77702             0.06100             0.00000
Nb             -1.78538            -3.16356             0.00000
Nb              1.62941            -3.27647             0.00000
Nb             -0.02817            -1.58021             2.43343
Nb             -0.02817            -1.58021            -2.43343
Nb              0.15256             1.79688             2.42771
Nb              0.15256             1.79688            -2.42771
Nb             -1.47744             3.51781             0.00000
Ti              1.90733             3.35816             0.00000
38
Ti(IV)/1 B3LYP/def2-tzvp pos. C  -3473.3648791
O               4.52101            -0.05916            -2.94993
O               4.51373            -0.05344             2.95710
O               4.24392            -0.05595             0.00315
O               2.88572             1.90420            -1.41327
O               2.88298             1.90854             1.41402
O               1.81350             4.21676            -0.01463
O               2.78812            -1.94577            -1.41515
O               2.78573            -1.94318             1.41916
O               1.47437             0.01263            -2.78661
O               1.36417             0.01538             0.00072
O               1.46980             0.01250             2.78845
O               1.56876            -4.18211             0.00376
O               0.03287             2.03131            -1.27195
O               0.03213             2.02924             1.27469
O              -0.08297            -1.92043            -1.27308
O              -1.65369             4.21836             0.02158
O              -0.08581            -1.92244             1.26991
O              -1.54790             0.11298            -2.80769
O              -1.39290             0.07374            -0.00066
O              -1.55261             0.10334             2.80617
O              -2.86802             2.05727            -1.40704
O              -2.87214             2.04798             1.41501
O              -1.90711            -4.06857            -0.01065
O              -2.96041            -1.74936            -1.42854
O              -2.96332            -1.75710             1.41864
O              -4.61665             0.25379            -2.96378
O              -4.35434             0.16750            -0.00290
O              -4.62552             0.23619             2.95738
Nb             -0.05478             0.08903            -1.71949
Nb             -0.05844             0.08650             1.71951
Nb              3.27309            -0.02874            -1.70592
Nb              3.26887            -0.02431             1.71006
Nb              1.67430             2.45909            -0.00252
Nb              1.55713            -2.41774             0.00196
Ti             -1.65253             2.53746             0.00838
Nb             -1.80155            -2.30263            -0.00582
Nb             -3.37537             0.22387            -1.70631
Nb             -3.38061             0.21304             1.70329
38
Ti(IV)/1 B3PW91/def2-svp pos. A  -3470.01027446
O               4.54974            -0.00945            -2.84558
O               4.22831            -0.00021             0.07940
O               2.84950            -1.92301            -1.36420
O               4.42544             0.00960             3.04525
O               1.71565            -4.17164             0.05794
O               2.86021            -1.93378             1.46312
O               2.85057             1.91263            -1.37269
O               1.50342            -0.00410            -2.74774
O               2.85982             1.94415             1.45386
O               1.38873             0.00000             0.01082
O               0.00124            -1.97233            -1.24883
O               1.44122             0.00431             2.74643
O               1.71536             4.17141             0.01418
O              -0.00183            -1.97442             1.27139
O              -1.71537            -4.17142             0.01581
O              -0.00116             1.97168            -1.25001
O              -1.50329             0.00252            -2.74783
O               0.00176             1.97504             1.27021
O              -1.38873             0.00006             0.01073
O              -2.85067            -1.91332            -1.37197
O              -1.44136            -0.00259             2.74636
O              -2.85966            -1.94341             1.45462
O              -2.84924             1.92232            -1.36523
O              -1.71564             4.17166             0.05605
O              -4.54962             0.00842            -2.84579
O              -2.86052             1.93453             1.46207
O              -4.22831             0.00021             0.07920
O              -4.42558            -0.00845             3.04506
Nb              0.00003            -0.00022            -1.67127
Ti             -0.00003            -0.00002             1.67884
Nb              3.29341            -0.00657            -1.62016
Nb              3.20990             0.00677             1.78177
Nb              1.64700            -2.41847             0.06514
Nb              1.64704             2.41855             0.04918
Nb             -1.64707            -2.41854             0.04990
Nb             -1.64697             2.41848             0.06425
Nb             -3.29333             0.00599            -1.62031
Nb             -3.20997            -0.00605             1.78162
38
Ti(IV)/1 B3PW91/def2-svp pos. B -3469.99038915
O              -3.05300            -4.33479             0.00000
O               2.81339            -4.53052             0.00000
O              -0.11211            -4.17437             0.00000
O              -1.47824            -2.73354             1.92532
O               1.34723            -2.82391             1.92296
O              -0.03210            -1.62664             4.16725
O              -1.47824            -2.73354            -1.92532
O               1.34723            -2.82391            -1.92296
O              -2.79292            -1.32197             0.00000
O              -0.02024            -1.33567             0.00000
O               2.75608            -1.51154             0.00000
O              -0.03210            -1.62664            -4.16725
O              -1.21651             0.11824             1.96429
O               1.30867             0.03009             1.97186
O              -1.21651             0.11824            -1.96429
O               0.14642             1.82703             4.16634
O               1.30867             0.03009            -1.97186
O              -2.68033             1.68951             0.00000
O               0.08141             1.41182             0.00000
O               2.90454             1.46577             0.00000
O              -1.26191             2.99183             1.91563
O               1.57204             2.88916             1.90720
O               0.14642             1.82703            -4.16634
O              -1.26191             2.99183            -1.91563
O               1.57204             2.88916            -1.90720
O              -2.66209             4.77806             0.00000
O               0.21954             4.34659             0.00000
O               3.09801             4.45036             0.00000
Nb             -1.67038             0.16544             0.00000
Nb              1.76262             0.06446             0.00000
Nb             -1.77194            -3.14010             0.00000
Nb              1.61652            -3.25149             0.00000
Nb             -0.02782            -1.56911             2.41523
Nb             -0.02782            -1.56911            -2.41523
Nb              0.15257             1.78574             2.40764
Nb              0.15257             1.78574            -2.40764
Nb             -1.46142             3.49461             0.00000
Ti              1.89503             3.33471             0.00000
38
Ti(IV)/1 B3PW91/def2-svp pos. C  -3469.9929726
O               4.48113            -0.05548            -2.93469
O               4.48012            -0.05505             2.93570
O               4.22309            -0.05720             0.00046
O               2.86777             1.89716            -1.40513
O               2.86726             1.89748             1.40567
O               1.81531             4.19135            -0.00148
O               2.77360            -1.93900            -1.40991
O               2.77331            -1.93888             1.41020
O               1.46141             0.01080            -2.77329
O               1.36535             0.01079             0.00015
O               1.46072             0.01025             2.77362
O               1.56070            -4.15515             0.00025
O               0.03676             2.01264            -1.26601
O               0.03659             2.01220             1.26666
O              -0.08353            -1.90795            -1.26397
O              -1.62156             4.15989             0.00278
O              -0.08395            -1.90843             1.26326
O              -1.53699             0.10672            -2.79651
O              -1.39131             0.06845            -0.00012
O              -1.53768             0.10511             2.79621
O              -2.85091             2.04479            -1.40455
O              -2.85154             2.04348             1.40563
O              -1.90411            -4.04088            -0.00169
O              -2.94494            -1.74347            -1.41830
O              -2.94542            -1.74468             1.41677
O              -4.58648             0.24952            -2.94023
O              -4.33480             0.16883            -0.00041
O              -4.58762             0.24699             2.93940
Nb             -0.05805             0.08407            -1.70552
Nb             -0.05851             0.08361             1.70549
Nb              3.24543            -0.02728            -1.69360
Nb              3.24483            -0.02685             1.69422
Nb              1.66088             2.44512            -0.00019
Nb              1.54647            -2.40108             0.00017
Ti             -1.63151             2.51485             0.00119
Nb             -1.79277            -2.28533            -0.00088
Nb             -3.35289             0.22504            -1.69009
Nb             -3.35358             0.22345             1.68968
38
Ti(IV)/1 B3PW91/def2-tzvp pos. A  -3472.69148778
O              -4.54882             0.00968            -2.84736
O              -4.22921             0.00019             0.07860
O              -2.84734             1.92533            -1.36716
O              -4.43124            -0.00997             3.04600
O              -1.71640             4.17836             0.05765
O              -2.86015             1.93504             1.46227
O              -2.84874            -1.91485            -1.37568
O              -1.50208             0.00388            -2.74964
O              -2.85931            -1.94560             1.45299
O              -1.38627            -0.00005             0.01544
O              -0.00122             1.97606            -1.25376
O              -1.44827            -0.00403             2.75925
O              -1.71582            -4.17806             0.01223
O               0.00175             1.98228             1.27544
O               1.71582             4.17807             0.01236
O               0.00121            -1.97593            -1.25407
O               1.50209            -0.00349            -2.74964
O              -0.00175            -1.98243             1.27513
O               1.38627             0.00002             0.01544
O               2.84885             1.91498            -1.37556
O               1.44826             0.00359             2.75924
O               2.85915             1.94547             1.45312
O               2.84723            -1.92520            -1.36728
O               1.71639            -4.17835             0.05743
O               4.54884            -0.00968            -2.84733
O               2.86030            -1.93518             1.46214
O               4.22921            -0.00015             0.07862
O               4.43121             0.00994             3.04602
Nb              0.00001            -0.00005            -1.67231
Ti             -0.00001             0.00020             1.67775
Nb             -3.29026             0.00672            -1.61884
Nb             -3.20895            -0.00704             1.78303
Nb             -1.64791             2.42163             0.06401
Nb             -1.64778            -2.42167             0.04738
Nb              1.64782             2.42168             0.04734
Nb              1.64788            -2.42162             0.06405
Nb              3.29028            -0.00673            -1.61882
Nb              3.20894             0.00698             1.78304
38
Ti(IV)/1 B3PW91/def2-tzvp pos. B  -3472.67640573
O              -3.05308            -4.33453             0.00000
O               2.81588            -4.52963             0.00000
O              -0.11041            -4.17437             0.00000
O              -1.47900            -2.73173             1.92677
O               1.35042            -2.82120             1.92462
O              -0.03205            -1.62348             4.17079
O              -1.47900            -2.73173            -1.92677
O               1.35042            -2.82120            -1.92462
O              -2.79331            -1.32023             0.00000
O              -0.01872            -1.33357             0.00000
O               2.75914            -1.50846             0.00000
O              -0.03205            -1.62348            -4.17079
O              -1.22015             0.11966             1.96741
O               1.31399             0.03305             1.97476
O              -1.22015             0.11966            -1.96741
O               0.14832             1.82562             4.17112
O               1.31399             0.03305            -1.97476
O              -2.68257             1.68884             0.00000
O               0.08472             1.41854             0.00000
O               2.90382             1.47247             0.00000
O              -1.26386             2.98940             1.91735
O               1.57138             2.89275             1.90648
O               0.14832             1.82562            -4.17112
O              -1.26386             2.98940            -1.91735
O               1.57138             2.89275            -1.90648
O              -2.66799             4.77389             0.00000
O               0.21890             4.34485             0.00000
O               3.11991             4.46950             0.00000
Nb             -1.67070             0.16422             0.00000
Nb              1.76447             0.06456             0.00000
Nb             -1.76938            -3.13813             0.00000
Nb              1.61674            -3.24819             0.00000
Nb             -0.02755            -1.57011             2.41590
Nb             -0.02755            -1.57011            -2.41590
Nb              0.15071             1.78343             2.40987
Nb              0.15071             1.78343            -2.40987
Nb             -1.46695             3.48665             0.00000
Ti              1.89202             3.33321             0.00000
38
Ti(IV)/1 B3PW91/def2-tzvp pos. C  -3472.67725891
O               4.48268            -0.05807            -2.93658
O               4.48139            -0.05697             2.93782
O               4.22327            -0.05756             0.00054
O               2.86813             1.89862            -1.40877
O               2.86760             1.89945             1.40885
O               1.81027             4.19215            -0.00304
O               2.77067            -1.94031            -1.41193
O               2.77028            -1.93983             1.41257
O               1.46029             0.01178            -2.77617
O               1.36397             0.01356             0.00013
O               1.45949             0.01160             2.77651
O               1.55878            -4.15780             0.00062
O               0.03349             2.01924            -1.26924
O               0.03347             2.01883             1.26989
O              -0.08516            -1.90818            -1.26801
O              -1.63918             4.19331             0.00414
O              -0.08570            -1.90862             1.26733
O              -1.53806             0.10824            -2.79708
O              -1.39546             0.07847            -0.00012
O              -1.53885             0.10630             2.79681
O              -2.85228             2.04787            -1.40462
O              -2.85292             2.04609             1.40640
O              -1.89959            -4.04454            -0.00205
O              -2.94395            -1.74719            -1.42049
O              -2.94448            -1.74873             1.41865
O              -4.58558             0.24559            -2.94362
O              -4.33193             0.16616            -0.00046
O              -4.58706             0.24222             2.94263
Nb             -0.05675             0.08703            -1.70698
Nb             -0.05733             0.08655             1.70697
Nb              3.24409            -0.02825            -1.69348
Nb              3.24336            -0.02739             1.69417
Nb              1.66409             2.44255            -0.00054
Nb              1.54573            -2.40087             0.00034
Ti             -1.63820             2.51988             0.00169
Nb             -1.79057            -2.28638            -0.00108
Nb             -3.34938             0.21940            -1.69105
Nb             -3.35026             0.21733             1.69062
38
Ti(IV)/1 BP86/def2-svp pos. A -3471.59264621
O               4.58234            -0.01112            -2.87059
O               4.25969            -0.00021             0.07901
O               2.87406            -1.94250            -1.37264
O               4.46111             0.01146             3.06744
O               1.72551            -4.20918             0.06253
O               2.88300            -1.95008             1.47433
O               2.87538             1.93021            -1.38271
O               1.51722            -0.00485            -2.76876
O               2.88236             1.96249             1.46332
O               1.39332             0.00003             0.01205
O               0.00158            -1.99331            -1.26501
O               1.45553             0.00502             2.77180
O               1.72483             4.20901             0.01093
O              -0.00224            -1.99393             1.28782
O              -1.72482            -4.20901             0.01259
O              -0.00150             1.99265            -1.26621
O              -1.51709             0.00320            -2.76886
O               0.00217             1.99459             1.28660
O              -1.39332             0.00000             0.01196
O              -2.87548            -1.93091            -1.38197
O              -1.45566            -0.00329             2.77172
O              -2.88220            -1.96175             1.46409
O              -2.87380             1.94181            -1.37369
O              -1.72552             4.20920             0.06066
O              -4.58221             0.01009            -2.87080
O              -2.88332             1.95083             1.47327
O              -4.25969             0.00020             0.07880
O              -4.46125            -0.01032             3.06723
Nb              0.00003            -0.00021            -1.67425
Ti             -0.00003            -0.00003             1.68680
Nb              3.31015            -0.00771            -1.63243
Nb              3.22855             0.00803             1.79208
Nb              1.65514            -2.43580             0.06661
Nb              1.65506             2.43594             0.04782
Nb             -1.65509            -2.43593             0.04854
Nb             -1.65512             2.43582             0.06573
Nb             -3.31007             0.00712            -1.63259
Nb             -3.22863            -0.00731             1.79194
38
Ti(IV)/1 BP86/def2-svp pos. B -3471.57186557
O              -3.07508            -4.36930             0.00000
O               2.83820            -4.56299             0.00000
O              -0.11070            -4.20581             0.00000
O              -1.48725            -2.75892             1.94343
O               1.35655            -2.84756             1.94051
O              -0.03158            -1.63523             4.20439
O              -1.48725            -2.75892            -1.94343
O               1.35655            -2.84756            -1.94051
O              -2.81587            -1.33628             0.00000
O              -0.02146            -1.34140             0.00000
O               2.77819            -1.52332             0.00000
O              -0.03158            -1.63523            -4.20439
O              -1.23339             0.11751             1.98442
O               1.32508             0.02956             1.99203
O              -1.23339             0.11751            -1.98442
O               0.14511             1.83648             4.20285
O               1.32508             0.02956            -1.99203
O              -2.70090             1.70567             0.00000
O               0.08153             1.41759             0.00000
O               2.92596             1.48211             0.00000
O              -1.26862             3.01745             1.93334
O               1.58330             2.91397             1.92345
O               0.14511             1.83648            -4.20285
O              -1.26862             3.01745            -1.93334
O               1.58330             2.91397            -1.92345
O              -2.68625             4.81037             0.00000
O               0.22244             4.37802             0.00000
O               3.12173             4.48670             0.00000
Nb             -1.67772             0.16445             0.00000
Nb              1.76917             0.06699             0.00000
Nb             -1.78118            -3.15826             0.00000
Nb              1.62818            -3.26806             0.00000
Nb             -0.02803            -1.57690             2.43188
Nb             -0.02803            -1.57690            -2.43188
Nb              0.15356             1.79480             2.42437
Nb              0.15356             1.79480            -2.42437
Nb             -1.47240             3.51202             0.00000
Ti              1.90494             3.35575             0.00000
38
Ti(IV)/1 BP86/def2-svp pos. C -3471.57521132
O               4.51546            -0.05578            -2.95758
O               4.51426            -0.05486             2.95874
O               4.25400            -0.05833             0.00052
O               2.89237             1.91469            -1.41413
O               2.89182             1.91535             1.41441
O               1.82405             4.23031            -0.00252
O               2.79665            -1.95731            -1.41940
O               2.79633            -1.95694             1.41991
O               1.47449             0.01060            -2.79545
O               1.36999             0.00982             0.00016
O               1.47371             0.01022             2.79581
O               1.56893            -4.19340             0.00056
O               0.03878             2.03395            -1.28195
O               0.03874             2.03351             1.28260
O              -0.08349            -1.92831            -1.28051
O              -1.63433             4.20131             0.00369
O              -0.08402            -1.92879             1.27978
O              -1.55171             0.10785            -2.81825
O              -1.39513             0.06970            -0.00014
O              -1.55247             0.10597             2.81793
O              -2.87154             2.06535            -1.41370
O              -2.87221             2.06371             1.41523
O              -1.91147            -4.07833            -0.00200
O              -2.96919            -1.76026            -1.42795
O              -2.96972            -1.76173             1.42622
O              -4.62199             0.24931            -2.96176
O              -4.36374             0.17264            -0.00044
O              -4.62334             0.24622             2.96085
Nb             -0.05837             0.08538            -1.71104
Nb             -0.05889             0.08495             1.71101
Nb              3.26277            -0.02740            -1.70445
Nb              3.26207            -0.02664             1.70511
Nb              1.66801             2.46351            -0.00044
Nb              1.55337            -2.41870             0.00031
Ti             -1.64258             2.53508             0.00150
Nb             -1.80036            -2.30285            -0.00102
Nb             -3.37029             0.22522            -1.70158
Nb             -3.37110             0.22328             1.70118
38
Ti(IV)/1 BP86/def2-tzvp pos. A -3474.28420148
O               4.58773            -0.01250            -2.87283
O               4.26229            -0.00021             0.07874
O               2.87317            -1.94496            -1.37452
O               4.47054             0.01314             3.07124
O               1.72678            -4.21924             0.06390
O               2.88394            -1.95045             1.47462
O               2.87486             1.93141            -1.38581
O               1.51754            -0.00542            -2.77134
O               2.88289             1.96419             1.46224
O               1.39286             0.00007             0.01587
O               0.00157            -1.99752            -1.26873
O               1.46273             0.00560             2.78464
O               1.72580             4.21896             0.00679
O              -0.00223            -2.00250             1.29125
O              -1.72580            -4.21896             0.00850
O              -0.00151             1.99690            -1.26984
O              -1.51740             0.00390            -2.77142
O               0.00216             2.00316             1.29015
O              -1.39286            -0.00004             0.01579
O              -2.87490            -1.93209            -1.38510
O              -1.46286            -0.00405             2.78456
O              -2.88281            -1.96348             1.46300
O              -2.87299             1.94428            -1.37553
O              -1.72678             4.21925             0.06199
O              -4.58759             0.01139            -2.87305
O              -2.88418             1.95118             1.47358
O              -4.26229             0.00020             0.07853
O              -4.47068            -0.01193             3.07103
Nb              0.00004            -0.00027            -1.67821
Ti             -0.00003             0.00012             1.68759
Nb              3.31162            -0.00864            -1.63278
Nb              3.23146             0.00912             1.79564
Nb              1.65719            -2.44183             0.06657
Nb              1.65693             2.44193             0.04513
Nb             -1.65696            -2.44192             0.04595
Nb             -1.65717             2.44185             0.06558
Nb             -3.31154             0.00800            -1.63295
Nb             -3.23154            -0.00836             1.79549
38
Structure 1 -3474.26987239
O              -3.07834            -4.37335             0.00000
O               2.84160            -4.56843             0.00000
O              -0.10986            -4.20770             0.00000
O              -1.48874            -2.75769             1.94485
O               1.35929            -2.84599             1.94188
O              -0.03176            -1.63275             4.21093
O              -1.48874            -2.75769            -1.94485
O               1.35929            -2.84599            -1.94188
O              -2.81661            -1.33502             0.00000
O              -0.01984            -1.33895             0.00000
O               2.78194            -1.52269             0.00000
O              -0.03176            -1.63275            -4.21093
O              -1.23605             0.11991             1.98796
O               1.33046             0.03318             1.99557
O              -1.23605             0.11991            -1.98796
O               0.14920             1.83665             4.21100
O               1.33046             0.03318            -1.99557
O              -2.70223             1.70756             0.00000
O               0.08619             1.42605             0.00000
O               2.92614             1.49030             0.00000
O              -1.26964             3.01710             1.93499
O               1.58295             2.91983             1.92349
O               0.14920             1.83665            -4.21100
O              -1.26964             3.01710            -1.93499
O               1.58295             2.91983            -1.92349
O              -2.69339             4.81232             0.00000
O               0.22158             4.37908             0.00000
O               3.14589             4.51055             0.00000
Nb             -1.67912             0.16363             0.00000
Nb              1.77338             0.06655             0.00000
Nb             -1.78167            -3.16035             0.00000
Nb              1.63051            -3.26950             0.00000
Nb             -0.02814            -1.57888             2.43524
Nb             -0.02814            -1.57888            -2.43524
Nb              0.15228             1.79347             2.42950
Nb              0.15228             1.79347            -2.42950
Nb             -1.48067             3.50822             0.00000
Ti              1.90299             3.35776             0.00000
38
Ti(IV)/1 BP86/def2-tzvp pos. C -3474.270983
O               4.52650            -0.06146            -2.95720
O               4.51711            -0.05397             2.96639
O               4.25567            -0.05854             0.00402
O               2.89586             1.91409            -1.41725
O               2.89192             1.91946             1.41867
O               1.81747             4.23353            -0.01784
O               2.79594            -1.95927            -1.41926
O               2.79330            -1.95599             1.42408
O               1.47751             0.01228            -2.79813
O               1.36898             0.01438             0.00097
O               1.47143             0.01135             2.80039
O               1.56724            -4.19886             0.00514
O               0.03578             2.04234            -1.28351
O               0.03502             2.03975             1.28714
O              -0.08366            -1.92729            -1.28551
O              -1.65258             4.23709             0.02648
O              -0.08738            -1.93002             1.28123
O              -1.55165             0.11492            -2.81987
O              -1.40194             0.08004            -0.00090
O              -1.55778             0.10237             2.81792
O              -2.87324             2.07390            -1.41017
O              -2.87900             2.06209             1.42037
O              -1.90738            -4.08469            -0.01423
O              -2.96822            -1.75985            -1.43522
O              -2.97167            -1.76998             1.42269
O              -4.62059             0.25505            -2.97051
O              -4.36334             0.16994            -0.00365
O              -4.63177             0.23232             2.96251
Nb             -0.05468             0.09046            -1.71473
Nb             -0.05957             0.08734             1.71465
Nb              3.26815            -0.03059            -1.70446
Nb              3.26265            -0.02468             1.70978
Nb              1.67254             2.46298            -0.00331
Nb              1.55373            -2.42105             0.00267
Ti             -1.65217             2.54126             0.01098
Nb             -1.79911            -2.30633            -0.00758
Nb             -3.36783             0.22500            -1.70599
Nb             -3.37461             0.21085             1.70215
38
Ti(IV)/1 m06/def2-svp pos. A E(Ha)=-3469.28445685 XC=RM06 Z=-7 SetMult.=1
O               4.55112            -0.00847            -2.83963
O               4.23920            -0.00037             0.08169
O               2.85496            -1.92391            -1.36730
O               4.42129             0.00822             3.04415
O               1.71865            -4.16773             0.05194
O               2.86474            -1.93865             1.46385
O               2.85595             1.91425            -1.37457
O               1.50140            -0.00326            -2.75448
O               2.86432             1.94757             1.45596
O               1.38872             0.00072             0.01549
O               0.00092            -1.97652            -1.25519
O               1.44256             0.00332             2.75074
O               1.71922             4.16727             0.01272
O              -0.00155            -1.98142             1.27340
O              -1.71865            -4.16735             0.01281
O              -0.00091             1.97675            -1.25579
O              -1.50141             0.00286            -2.75449
O               0.00155             1.98215             1.27310
O              -1.38870             0.00092             0.01548
O              -2.85620            -1.91471            -1.37450
O              -1.44255            -0.00285             2.75075
O              -2.86419            -1.94770             1.45616
O              -2.85470             1.92343            -1.36737
O              -1.71924             4.16767             0.05179
O              -4.55115             0.00835            -2.83961
O              -2.86486             1.93852             1.46366
O              -4.23919             0.00005             0.08171
O              -4.42127            -0.00850             3.04417
Nb             -0.00001             0.00044            -1.68564
Ti              0.00001            -0.00003             1.67753
Nb              3.30484            -0.00628            -1.61650
Nb              3.21231             0.00601             1.78680
Nb              1.65247            -2.42182             0.06402
Nb              1.65272             2.42187             0.04948
Nb             -1.65271            -2.42182             0.04923
Nb             -1.65248             2.42188             0.06427
Nb             -3.30486             0.00605            -1.61649
Nb             -3.21229            -0.00643             1.78682
38
Ti(IV)/1 m06/def2-svp pos. B E(Ha)=-3469.26597663 XC=RM06 Z=-7 SetMult.=1
O              -3.04507            -4.33632             0.00000
O               2.81328            -4.52398             0.00000
O              -0.11115            -4.18899             0.00000
O              -1.47937            -2.74072             1.92847
O               1.35027            -2.82953             1.92512
O              -0.02891            -1.62852             4.16082
O              -1.47937            -2.74072            -1.92847
O               1.35027            -2.82953            -1.92512
O              -2.80172            -1.32140             0.00000
O              -0.02116            -1.34793             0.00000
O               2.76503            -1.50662             0.00000
O              -0.02891            -1.62852            -4.16082
O              -1.22242             0.11619             1.96808
O               1.31380             0.03150             1.97499
O              -1.22242             0.11619            -1.96808
O               0.14246             1.83183             4.15970
O               1.31380             0.03150            -1.97499
O              -2.69213             1.68254             0.00000
O               0.08123             1.41872             0.00000
O               2.90573             1.46946             0.00000
O              -1.26562             2.99762             1.91730
O               1.57074             2.89617             1.90979
O               0.14246             1.83183            -4.15970
O              -1.26562             2.99762            -1.91730
O               1.57074             2.89617            -1.90979
O              -2.66065             4.77404             0.00000
O               0.21744             4.36024             0.00000
O               3.09974             4.44742             0.00000
Nb             -1.68602             0.16474             0.00000
Nb              1.77455             0.06429             0.00000
Nb             -1.76869            -3.14951             0.00000
Nb              1.61582            -3.25769             0.00000
Nb             -0.02822            -1.57424             2.41605
Nb             -0.02822            -1.57424            -2.41605
Nb              0.15222             1.79329             2.40788
Nb              0.15222             1.79329            -2.40788
Nb             -1.45682             3.50515             0.00000
Ti              1.89546             3.33733             0.00000
38
Ti(IV)/1 m06/def2-svp pos. C E(Ha)=-3469.26700193 XC=RM06 Z=-7 SetMult.=1
O               4.47905            -0.05582            -2.93152
O               4.47818            -0.05580             2.93246
O               4.23824            -0.05858             0.00044
O               2.87587             1.89878            -1.40828
O               2.87539             1.89882             1.40905
O               1.82042             4.18154            -0.00068
O               2.77857            -1.94290            -1.41336
O               2.77830            -1.94300             1.41349
O               1.45871             0.01270            -2.78151
O               1.37587             0.01102             0.00014
O               1.45807             0.01199             2.78182
O               1.55761            -4.14832            -0.00004
O               0.03488             2.01561            -1.27007
O               0.03463             2.01515             1.27076
O              -0.08405            -1.91127            -1.26843
O              -1.61441             4.15234             0.00199
O              -0.08438            -1.91177             1.26772
O              -1.53388             0.10721            -2.80471
O              -1.39727             0.07457            -0.00010
O              -1.53451             0.10581             2.80445
O              -2.85633             2.04556            -1.40973
O              -2.85686             2.04452             1.41054
O              -1.91479            -4.03506            -0.00144
O              -2.95290            -1.74504            -1.41915
O              -2.95328            -1.74600             1.41775
O              -4.58492             0.25033            -2.93814
O              -4.35168             0.17425            -0.00040
O              -4.58586             0.24827             2.93733
Nb             -0.05843             0.08317            -1.71949
Nb             -0.05887             0.08267             1.71948
Nb              3.25406            -0.02968            -1.69225
Nb              3.25353            -0.02953             1.69286
Nb              1.67022             2.44300             0.00002
Nb              1.54921            -2.40182             0.00006
Ti             -1.62462             2.50934             0.00094
Nb             -1.80452            -2.28618            -0.00081
Nb             -3.36290             0.23124            -1.68846
Nb             -3.36348             0.22994             1.68800
38
Ti(IV)/1 M06/def2-tzvp pos. A  -3471.85677598
O              -4.54915             0.00883            -2.83974
O              -4.23966             0.00008             0.08110
O              -2.85131             1.92774            -1.37068
O              -4.42360            -0.00910             3.04647
O              -1.71279             4.17520             0.05236
O              -2.86479             1.94154             1.46294
O              -2.85279            -1.91845            -1.37844
O              -1.50087             0.00318            -2.75717
O              -2.86367            -1.95099             1.45471
O              -1.38064            -0.00009             0.01964
O              -0.00095             1.98012            -1.25999
O              -1.44875            -0.00339             2.76114
O              -1.71227            -4.17476             0.01214
O               0.00136             1.98612             1.27920
O               1.71228             4.17480             0.01227
O               0.00095            -1.98004            -1.26026
O               1.50088            -0.00289            -2.75717
O              -0.00137            -1.98627             1.27895
O               1.38064             0.00006             0.01964
O               2.85287             1.91854            -1.37833
O               1.44874             0.00298             2.76114
O               2.86353             1.95089             1.45483
O               2.85124            -1.92765            -1.37078
O               1.71278            -4.17517             0.05223
O               4.54917            -0.00885            -2.83973
O               2.86492            -1.94164             1.46282
O               4.23966            -0.00006             0.08111
O               4.42359             0.00908             3.04649
Nb              0.00001            -0.00007            -1.68773
Ti             -0.00001             0.00019             1.66824
Nb             -3.30098             0.00630            -1.61372
Nb             -3.20830            -0.00662             1.78964
Nb             -1.65179             2.42547             0.06312
Nb             -1.65170            -2.42543             0.04730
Nb              1.65173             2.42546             0.04723
Nb              1.65176            -2.42545             0.06320
Nb              3.30099            -0.00635            -1.61371
Nb              3.20829             0.00662             1.78965
38
Ti(IV)/1 M06/def2-tzvp pos. B  -3471.84218973
O              -3.04461            -4.33493             0.00000
O               2.81601            -4.52018             0.00000
O              -0.10847            -4.18981             0.00000
O              -1.48036            -2.73935             1.93146
O               1.35472            -2.82451             1.92835
O              -0.03149            -1.61986             4.16461
O              -1.48036            -2.73935            -1.93146
O               1.35472            -2.82451            -1.92835
O              -2.80086            -1.32075             0.00000
O              -0.01890            -1.34020             0.00000
O               2.76955            -1.50295             0.00000
O              -0.03149            -1.61986            -4.16461
O              -1.22618             0.11817             1.97131
O               1.32027             0.03499             1.97842
O              -1.22618             0.11817            -1.97131
O               0.14676             1.82536             4.16518
O               1.32027             0.03499            -1.97842
O              -2.69492             1.68116             0.00000
O               0.08483             1.41952             0.00000
O               2.90283             1.47771             0.00000
O              -1.26975             2.99202             1.92013
O               1.57013             2.90011             1.90972
O               0.14676             1.82536            -4.16518
O              -1.26975             2.99202            -1.92013
O               1.57013             2.90011            -1.90972
O              -2.66605             4.76920             0.00000
O               0.21649             4.35691             0.00000
O               3.11999             4.46483             0.00000
Nb             -1.68438             0.16342             0.00000
Nb              1.77452             0.06434             0.00000
Nb             -1.76527            -3.14724             0.00000
Nb              1.61633            -3.25191             0.00000
Nb             -0.02865            -1.57324             2.41660
Nb             -0.02865            -1.57324            -2.41660
Nb              0.15098             1.78899             2.41040
Nb              0.15098             1.78899            -2.41040
Nb             -1.46318             3.49561             0.00000
Ti              1.89167             3.33365             0.00000
38
Ti(IV)/1 M06/def2-tzvp pos. C  -3471.84159953
O               4.47730            -0.05906            -2.93274
O               4.47642            -0.05895             2.93373
O               4.23900            -0.05979             0.00046
O               2.87531             1.90166            -1.41159
O               2.87486             1.90179             1.41225
O               1.81525             4.18397            -0.00090
O               2.77390            -1.94574            -1.41607
O               2.77363            -1.94578             1.41628
O               1.45752             0.01452            -2.78424
O               1.37011             0.01263             0.00014
O               1.45687             0.01387             2.78454
O               1.55273            -4.15216             0.00004
O               0.03072             2.02261            -1.27337
O               0.03053             2.02216             1.27407
O              -0.08560            -1.91206            -1.27345
O              -1.62239             4.18523             0.00225
O              -0.08596            -1.91255             1.27275
O              -1.53495             0.10612            -2.80547
O              -1.39502             0.08075            -0.00011
O              -1.53559             0.10469             2.80523
O              -2.85358             2.04934            -1.40910
O              -2.85406             2.04823             1.41003
O              -1.90667            -4.03813            -0.00149
O              -2.95183            -1.74891            -1.42201
O              -2.95221            -1.74992             1.42054
O              -4.58248             0.25065            -2.94111
O              -4.34930             0.17188            -0.00042
O              -4.58346             0.24846             2.94025
Nb             -0.05742             0.08431            -1.71955
Nb             -0.05787             0.08380             1.71955
Nb              3.25041            -0.03072            -1.69109
Nb              3.24989            -0.03052             1.69172
Nb              1.67181             2.44196            -0.00002
Nb              1.54668            -2.40227             0.00008
Ti             -1.62419             2.51335             0.00098
Nb             -1.80187            -2.28626            -0.00084
Nb             -3.35853             0.22689            -1.68897
Nb             -3.35911             0.22555             1.68848
38
Ti(IV)/1 OPBE/def2-svp pos. A -3470.55069465
O               4.53300            -0.01185            -2.83744
O               4.22516            -0.00030             0.07548
O               2.84549            -1.92755            -1.36260
O               4.41246             0.01200             3.03294
O               1.72329            -4.16501             0.06223
O               2.85986            -1.93578             1.45936
O               2.84685             1.91451            -1.37303
O               1.49160            -0.00494            -2.74921
O               2.85920             1.94879             1.44789
O               1.38984             0.00017             0.01528
O               0.00153            -1.97329            -1.25564
O               1.43926             0.00545             2.74948
O               1.72286             4.16474             0.00766
O              -0.00218            -1.98043             1.27992
O              -1.72260            -4.16475             0.00929
O              -0.00144             1.97269            -1.25701
O              -1.49147             0.00315            -2.74933
O               0.00210             1.98145             1.27859
O              -1.38984             0.00023             0.01516
O              -2.84703            -1.91533            -1.37228
O              -1.43938            -0.00376             2.74940
O              -2.85901            -1.94814             1.44867
O              -2.84515             1.92673            -1.36369
O              -1.72356             4.16503             0.06034
O              -4.53288             0.01086            -2.83765
O              -2.86021             1.93647             1.45828
O              -4.22515             0.00019             0.07528
O              -4.41257            -0.01104             3.03274
Nb              0.00002            -0.00005            -1.65763
Ti             -0.00001            -0.00001             1.66962
Nb              3.27632            -0.00831            -1.61037
Nb              3.19350             0.00855             1.77114
Nb              1.64238            -2.41142             0.06659
Nb              1.64234             2.41157             0.04642
Nb             -1.64233            -2.41153             0.04699
Nb             -1.64241             2.41148             0.06584
Nb             -3.27625             0.00772            -1.61052
Nb             -3.19356            -0.00806             1.77100
38
Structure 1 -3470.53441947
O              -3.04033            -4.32239             0.00000
O               2.80584            -4.51356             0.00000
O              -0.11043            -4.17204             0.00000
O              -1.47457            -2.73666             1.92967
O               1.34675            -2.82328             1.92679
O              -0.03173            -1.63290             4.15810
O              -1.47457            -2.73666            -1.92967
O               1.34675            -2.82328            -1.92679
O              -2.79401            -1.31742             0.00000
O              -0.02049            -1.34274             0.00000
O               2.75570            -1.50350             0.00000
O              -0.03173            -1.63290            -4.15810
O              -1.22369             0.11272             1.96334
O               1.31559             0.03001             1.97232
O              -1.22369             0.11272            -1.96334
O               0.14264             1.83505             4.16011
O               1.31559             0.03001            -1.97232
O              -2.68624             1.67075             0.00000
O               0.08568             1.41829             0.00000
O               2.91698             1.44723             0.00000
O              -1.26054             2.98841             1.91802
O               1.56797             2.89192             1.91848
O               0.14264             1.83505            -4.16011
O              -1.26054             2.98841            -1.91802
O               1.56797             2.89192            -1.91848
O              -2.65841             4.75836             0.00000
O               0.21000             4.35315             0.00000
O               3.08038             4.44283             0.00000
Nb             -1.65783             0.16101             0.00000
Nb              1.75244             0.06694             0.00000
Nb             -1.75948            -3.12477             0.00000
Nb              1.60707            -3.23384             0.00000
Nb             -0.02795            -1.56719             2.40493
Nb             -0.02795            -1.56719            -2.40493
Nb              0.15252             1.78212             2.40144
Nb              0.15252             1.78212            -2.40144
Nb             -1.45455             3.47755             0.00000
Ti              1.87796             3.32537             0.00000
38
Ti(IV)/1 OPBE/def2-svp pos. C -3470.53643185
O               4.46634            -0.05508            -2.92542
O               4.46507            -0.05383             2.92662
O               4.22021            -0.05727             0.00053
O               2.87013             1.90148            -1.40322
O               2.86951             1.90229             1.40334
O               1.81409             4.18248            -0.00293
O               2.77426            -1.94205            -1.40737
O               2.77393            -1.94154             1.40798
O               1.45436             0.01183            -2.77326
O               1.36994             0.01343             0.00015
O               1.45356             0.01157             2.77362
O               1.56827            -4.14668             0.00076
O               0.04366             2.01429            -1.27608
O               0.04359             2.01386             1.27665
O              -0.07924            -1.90666            -1.27045
O              -1.64544             4.15703             0.00422
O              -0.07978            -1.90712             1.26974
O              -1.52667             0.10869            -2.79776
O              -1.39295             0.07616            -0.00014
O              -1.52745             0.10672             2.79746
O              -2.86117             2.04770            -1.40600
O              -2.86181             2.04585             1.40768
O              -1.90711            -4.03585            -0.00217
O              -2.93781            -1.75138            -1.41605
O              -2.93838            -1.75300             1.41425
O              -4.57372             0.24072            -2.92933
O              -4.32862             0.16431            -0.00044
O              -4.57513             0.23737             2.92841
Nb             -0.05713             0.08639            -1.69283
Nb             -0.05768             0.08600             1.69279
Nb              3.22938            -0.02637            -1.68336
Nb              3.22863            -0.02538             1.68405
Nb              1.65851             2.43492            -0.00063
Nb              1.54409            -2.39143             0.00041
Ti             -1.64092             2.51042             0.00168
Nb             -1.78494            -2.28041            -0.00108
Nb             -3.33747             0.22127            -1.68125
Nb             -3.33834             0.21912             1.68085
38
Structure 1 -3473.20434809
O               4.52632            -0.01298            -2.83789
O               4.22214            -0.00024             0.07522
O               2.84005            -1.92963            -1.36702
O               4.41460             0.01310             3.03136
O               1.72674            -4.16770             0.06134
O               2.85858            -1.93678             1.46049
O               2.84227             1.91608            -1.37789
O               1.48808            -0.00445            -2.75305
O               2.85707             1.95032             1.44849
O               1.38506             0.00030             0.01706
O               0.00156            -1.97719            -1.25923
O               1.44435             0.00516             2.76358
O               1.72600             4.16735             0.00415
O              -0.00226            -1.98956             1.28221
O              -1.72571            -4.16737             0.00434
O              -0.00155             1.97717            -1.25967
O              -1.48811             0.00405            -2.75306
O               0.00227             1.99001             1.28186
O              -1.38509             0.00028             0.01703
O              -2.84244            -1.91634            -1.37774
O              -1.44431            -0.00475             2.76355
O              -2.85691            -1.95031             1.44869
O              -2.83990             1.92937            -1.36714
O              -1.72704             4.16768             0.06117
O              -4.52637             0.01291            -2.83784
O              -2.85873             1.93681             1.46034
O              -4.22214             0.00010             0.07527
O              -4.41453            -0.01318             3.03142
Nb             -0.00003             0.00021            -1.65892
Ti              0.00005            -0.00015             1.66909
Nb              3.26889            -0.00904            -1.60683
Nb              3.18866             0.00936             1.77108
Nb              1.64205            -2.41111             0.06634
Nb              1.64186             2.41123             0.04398
Nb             -1.64186            -2.41120             0.04386
Nb             -1.64207             2.41113             0.06649
Nb             -3.26891             0.00897            -1.60679
Nb             -3.18861            -0.00951             1.77112
38
 Ti(IV)/1 OPBE/def2-tzvp pos. B -3473.19338676
O              -3.03704            -4.31878             0.00000
O               2.80885            -4.50599             0.00000
O              -0.10750            -4.17155             0.00000
O              -1.47553            -2.73473             1.93161
O               1.35121            -2.81912             1.92860
O              -0.03099            -1.63081             4.15787
O              -1.47553            -2.73473            -1.93161
O               1.35121            -2.81912            -1.92860
O              -2.79470            -1.31465             0.00000
O              -0.01893            -1.33962             0.00000
O               2.75925            -1.49714             0.00000
O              -0.03099            -1.63081            -4.15787
O              -1.22797             0.11335             1.96647
O               1.32087             0.03324             1.97510
O              -1.22797             0.11335            -1.96647
O               0.14318             1.83228             4.16031
O               1.32087             0.03324            -1.97510
O              -2.68981             1.66609             0.00000
O               0.08854             1.42268             0.00000
O               2.91711             1.45249             0.00000
O              -1.26483             2.98370             1.91955
O               1.56700             2.89479             1.91877
O               0.14318             1.83228            -4.16031
O              -1.26483             2.98370            -1.91955
O               1.56700             2.89479            -1.91877
O              -2.66608             4.74671             0.00000
O               0.20685             4.35139             0.00000
O               3.10080             4.46139             0.00000
Nb             -1.65674             0.15846             0.00000
Nb              1.75261             0.06845             0.00000
Nb             -1.75361            -3.12043             0.00000
Nb              1.60632            -3.22616             0.00000
Nb             -0.02772            -1.56741             2.40252
Nb             -0.02772            -1.56741            -2.40252
Nb              0.15013             1.77847             2.39976
Nb              0.15013             1.77847            -2.39976
Nb             -1.45918             3.46554             0.00000
Ti              1.87416             3.32389             0.00000
38
Ti(IV)/1 OPBE/def2-tzvp pos. C  -3473.19336217
O               4.46687            -0.06096            -2.92123
O               4.45653            -0.05145             2.93144
O               4.22009            -0.05745             0.00451
O               2.87191             1.90082            -1.40647
O               2.86648             1.90647             1.40794
O               1.80838             4.17853            -0.01808
O               2.77152            -1.94467            -1.40739
O               2.76874            -1.94080             1.41305
O               1.45382             0.01311            -2.77596
O               1.36828             0.01683             0.00083
O               1.44688             0.01266             2.77820
O               1.56705            -4.14572             0.00617
O               0.04172             2.02164            -1.27909
O               0.03972             2.01935             1.28153
O              -0.07888            -1.90557            -1.27608
O              -1.66238             4.18924             0.02751
O              -0.08266            -1.90816             1.27200
O              -1.52219             0.11443            -2.79978
O              -1.39727             0.08504            -0.00098
O              -1.52867             0.10223             2.79780
O              -2.86089             2.05590            -1.40468
O              -2.86714             2.04385             1.41483
O              -1.90089            -4.03587            -0.01489
O              -2.93396            -1.75186            -1.42392
O              -2.93751            -1.76222             1.41121
O              -4.56126             0.24170            -2.93506
O              -4.32599             0.16062            -0.00395
O              -4.57290             0.21813             2.92666
Nb             -0.05305             0.09136            -1.69304
Nb             -0.05874             0.08874             1.69264
Nb              3.22719            -0.02997            -1.67799
Nb              3.22094            -0.02268             1.68412
Nb              1.65990             2.42846            -0.00447
Nb              1.54244            -2.38827             0.00350
Ti             -1.65088             2.51546             0.01201
Nb             -1.78035            -2.27838            -0.00798
Nb             -3.32671             0.22060            -1.68125
Nb             -3.33416             0.20560             1.67681
38
Ti(IV)/1 pbe0/def2-svp pos. A, no pcm E(Ha)=-3465.70035817 XC=RPBE1PBE Z=-7 SetMult.=1
O               4.54022            -0.00844            -2.83861
O               4.21857            -0.00023             0.07956
O               2.84096            -1.91731            -1.36285
O               4.41514             0.00849             3.03921
O               1.70875            -4.16151             0.05480
O               2.85325            -1.92988             1.45932
O               2.84199             1.90814            -1.37032
O               1.50029            -0.00364            -2.74218
O               2.85293             1.93897             1.45114
O               1.38765            -0.00004             0.01165
O               0.00108            -1.96588            -1.24489
O               1.43817             0.00394             2.74041
O               1.70863             4.16130             0.01634
O              -0.00163            -1.96784             1.26833
O              -1.70864            -4.16130             0.01795
O              -0.00100             1.96522            -1.24607
O              -1.50016             0.00204            -2.74227
O               0.00156             1.96847             1.26714
O              -1.38764             0.00008             0.01157
O              -2.84211            -1.90883            -1.36959
O              -1.43830            -0.00218             2.74033
O              -2.85276            -1.93824             1.45191
O              -2.84069             1.91661            -1.36388
O              -1.70874             4.16153             0.05289
O              -4.54010             0.00743            -2.83882
O              -2.85358             1.93063             1.45826
O              -4.21857             0.00022             0.07936
O              -4.41527            -0.00735             3.03901
Nb              0.00003            -0.00021            -1.67109
Ti             -0.00003            -0.00003             1.67518
Nb              3.28796            -0.00589            -1.61646
Nb              3.20324             0.00603             1.77944
Nb              1.64349            -2.41342             0.06417
Nb              1.64358             2.41348             0.04995
Nb             -1.64361            -2.41348             0.05064
Nb             -1.64347             2.41344             0.06331
Nb             -3.28789             0.00532            -1.61662
Nb             -3.20332            -0.00533             1.77930
38
Ti(IV)/1 PBE0/def2-svp pos. A  -3468.0021825
O               4.54022            -0.00844            -2.83861
O               4.21857            -0.00023             0.07956
O               2.84096            -1.91731            -1.36285
O               4.41514             0.00849             3.03921
O               1.70875            -4.16151             0.05480
O               2.85325            -1.92988             1.45932
O               2.84199             1.90814            -1.37032
O               1.50029            -0.00364            -2.74218
O               2.85293             1.93897             1.45114
O               1.38765            -0.00004             0.01165
O               0.00107            -1.96588            -1.24489
O               1.43817             0.00394             2.74041
O               1.70863             4.16130             0.01634
O              -0.00163            -1.96784             1.26833
O              -1.70864            -4.16130             0.01795
O              -0.00100             1.96522            -1.24607
O              -1.50016             0.00204            -2.74227
O               0.00156             1.96847             1.26714
O              -1.38764             0.00008             0.01157
O              -2.84211            -1.90883            -1.36959
O              -1.43830            -0.00218             2.74033
O              -2.85276            -1.93824             1.45191
O              -2.84069             1.91661            -1.36388
O              -1.70874             4.16153             0.05289
O              -4.54010             0.00743            -2.83882
O              -2.85358             1.93063             1.45826
O              -4.21857             0.00022             0.07936
O              -4.41527            -0.00735             3.03901
Nb              0.00003            -0.00021            -1.67109
Ti             -0.00003            -0.00003             1.67518
Nb              3.28796            -0.00589            -1.61646
Nb              3.20324             0.00603             1.77944
Nb              1.64349            -2.41342             0.06417
Nb              1.64358             2.41348             0.04995
Nb             -1.64361            -2.41348             0.05064
Nb             -1.64347             2.41344             0.06331
Nb             -3.28789             0.00532            -1.61662
Nb             -3.20332            -0.00533             1.77930
38
Ti(IV)/1 pbe0/def2-svp pos. B, no pcm E(Ha)=-3465.68169185 XC=RPBE1PBE Z=-7 SetMult.=1
O              -3.04617            -4.32479             0.00000
O               2.80700            -4.51934             0.00000
O              -0.11195            -4.16452             0.00000
O              -1.47613            -2.72600             1.92069
O               1.34548            -2.81645             1.91887
O              -0.03326            -1.61833             4.15624
O              -1.47613            -2.72600            -1.92069
O               1.34548            -2.81645            -1.91887
O              -2.78648            -1.31862             0.00000
O              -0.01953            -1.33649             0.00000
O               2.75034            -1.50793             0.00000
O              -0.03326            -1.61833            -4.15624
O              -1.21190             0.11897             1.95756
O               1.30441             0.03042             1.96510
O              -1.21190             0.11897            -1.95756
O               0.14730             1.81941             4.15714
O               1.30441             0.03042            -1.96510
O              -2.67637             1.68515             0.00000
O               0.08135             1.41414             0.00000
O               2.89980             1.46211             0.00000
O              -1.26099             2.98292             1.91128
O               1.56908             2.88103             1.90333
O               0.14730             1.81941            -4.15714
O              -1.26099             2.98292            -1.91128
O               1.56908             2.88103            -1.90333
O              -2.65593             4.76588             0.00000
O               0.21882             4.33830             0.00000
O               3.09070             4.43748             0.00000
Nb             -1.66956             0.16634             0.00000
Nb              1.76166             0.06461             0.00000
Nb             -1.76866            -3.13407             0.00000
Nb              1.61303            -3.24487             0.00000
Nb             -0.02778            -1.56606             2.40934
Nb             -0.02778            -1.56606            -2.40934
Nb              0.15202             1.78186             2.40337
Nb              0.15202             1.78186            -2.40337
Nb             -1.45691             3.48761             0.00000
Ti              1.89060             3.32630             0.00000
38
Ti(IV)/1 PBE0/def2-svp pos. B  -3467.98177618
O              -3.04617            -4.32479             0.00000
O               2.80700            -4.51934             0.00000
O              -0.11195            -4.16452             0.00000
O              -1.47613            -2.72600             1.92069
O               1.34548            -2.81645             1.91887
O              -0.03326            -1.61833             4.15624
O              -1.47613            -2.72600            -1.92069
O               1.34548            -2.81645            -1.91887
O              -2.78648            -1.31862             0.00000
O              -0.01953            -1.33649             0.00000
O               2.75034            -1.50793             0.00000
O              -0.03326            -1.61833            -4.15624
O              -1.21190             0.11897             1.95756
O               1.30441             0.03042             1.96510
O              -1.21190             0.11897            -1.95756
O               0.14730             1.81941             4.15714
O               1.30441             0.03042            -1.96510
O              -2.67637             1.68515             0.00000
O               0.08135             1.41414             0.00000
O               2.89980             1.46211             0.00000
O              -1.26099             2.98292             1.91128
O               1.56908             2.88103             1.90333
O               0.14730             1.81941            -4.15714
O              -1.26099             2.98292            -1.91128
O               1.56908             2.88103            -1.90333
O              -2.65593             4.76588             0.00000
O               0.21882             4.33830             0.00000
O               3.09070             4.43748             0.00000
Nb             -1.66956             0.16634             0.00000
Nb              1.76166             0.06461             0.00000
Nb             -1.76866            -3.13407             0.00000
Nb              1.61303            -3.24487             0.00000
Nb             -0.02778            -1.56606             2.40934
Nb             -0.02778            -1.56606            -2.40934
Nb              0.15202             1.78186             2.40337
Nb              0.15202             1.78186            -2.40337
Nb             -1.45691             3.48761             0.00000
Ti              1.89060             3.32630             0.00000
38
Ti(IV)/1 pbe0/def2-svp pos. C, no pcm E(Ha)=-3465.68419552 XC=RPBE1PBE Z=-7 SetMult.=1
O               4.46997            -0.05691            -2.92852
O               4.46889            -0.05605             2.92956
O               4.21344            -0.05792             0.00047
O               2.86058             1.89222            -1.40325
O               2.86000             1.89276             1.40363
O               1.81199             4.18048            -0.00213
O               2.76544            -1.93518            -1.40747
O               2.76516            -1.93487             1.40789
O               1.45791             0.01010            -2.76720
O               1.36585             0.01065             0.00019
O               1.45718             0.00966             2.76759
O               1.55389            -4.14526             0.00052
O               0.03630             2.00676            -1.26227
O               0.03618             2.00633             1.26297
O              -0.08437            -1.90166            -1.25985
O              -1.60800             4.14824             0.00340
O              -0.08489            -1.90217             1.25911
O              -1.53317             0.10616            -2.79139
O              -1.39132             0.07052            -0.00013
O              -1.53392             0.10430             2.79097
O              -2.84272             2.04017            -1.40257
O              -2.84343             2.03861             1.40382
O              -1.89946            -4.03085            -0.00195
O              -2.93708            -1.73784            -1.41602
O              -2.93773            -1.73931             1.41439
O              -4.57589             0.25047            -2.93463
O              -4.32622             0.16831            -0.00042
O              -4.57714             0.24756             2.93379
Nb             -0.05846             0.08410            -1.70427
Nb             -0.05888             0.08374             1.70421
Nb              3.23889            -0.02820            -1.69021
Nb              3.23824            -0.02746             1.69083
Nb              1.65885             2.43959            -0.00040
Nb              1.54261            -2.39640             0.00031
Ti             -1.62435             2.50808             0.00138
Nb             -1.78944            -2.28023            -0.00093
Nb             -3.34703             0.22604            -1.68663
Nb             -3.34780             0.22418             1.68626
38
Ti(IV)/1 PBE0/def2-svp pos. C  -3467.98433889
O               4.46997            -0.05691            -2.92852
O               4.46889            -0.05605             2.92956
O               4.21344            -0.05792             0.00047
O               2.86058             1.89222            -1.40325
O               2.86000             1.89276             1.40363
O               1.81199             4.18048            -0.00213
O               2.76544            -1.93518            -1.40747
O               2.76516            -1.93487             1.40789
O               1.45791             0.01010            -2.76720
O               1.36585             0.01065             0.00019
O               1.45718             0.00966             2.76759
O               1.55389            -4.14526             0.00052
O               0.03630             2.00676            -1.26227
O               0.03618             2.00633             1.26297
O              -0.08437            -1.90166            -1.25985
O              -1.60800             4.14824             0.00340
O              -0.08489            -1.90217             1.25911
O              -1.53317             0.10616            -2.79139
O              -1.39132             0.07052            -0.00013
O              -1.53392             0.10430             2.79097
O              -2.84272             2.04017            -1.40257
O              -2.84343             2.03861             1.40382
O              -1.89946            -4.03085            -0.00195
O              -2.93708            -1.73784            -1.41602
O              -2.93773            -1.73931             1.41439
O              -4.57589             0.25047            -2.93463
O              -4.32622             0.16832            -0.00042
O              -4.57714             0.24756             2.93379
Nb             -0.05846             0.08410            -1.70427
Nb             -0.05888             0.08374             1.70421
Nb              3.23889            -0.02820            -1.69021
Nb              3.23824            -0.02746             1.69083
Nb              1.65885             2.43959            -0.00040
Nb              1.54261            -2.39640             0.00031
Ti             -1.62435             2.50808             0.00138
Nb             -1.78944            -2.28023            -0.00093
Nb             -3.34703             0.22604            -1.68663
Nb             -3.34780             0.22418             1.68626
38
Ti(IV)/1 PBE0-GD3BJ/def2-tzvp pos. A -3470.81219271
O               4.53060            -0.00955            -2.83767
O               4.21020            -0.00019             0.07876
O               2.83117            -1.91847            -1.36564
O               4.41281             0.00963             3.03703
O               1.70257            -4.16187             0.05611
O               2.84722            -1.92890             1.45881
O               2.83249             1.90816            -1.37416
O               1.49557            -0.00415            -2.74339
O               2.84657             1.93916             1.44961
O               1.38145            -0.00005             0.01595
O               0.00122            -1.96664            -1.24799
O               1.44056             0.00429             2.75163
O               1.70232             4.16164             0.01295
O              -0.00179            -1.97120             1.27305
O              -1.70228            -4.16162             0.01456
O              -0.00116             1.96586            -1.24939
O              -1.49544             0.00225            -2.74352
O               0.00174             1.97205             1.27161
O              -1.38145            -0.00002             0.01584
O              -2.83274            -1.90888            -1.37336
O              -1.44068            -0.00247             2.75149
O              -2.84627            -1.93843             1.45040
O              -2.83075             1.91771            -1.36673
O              -1.70265             4.16192             0.05423
O              -4.53050             0.00866            -2.83788
O              -2.84765             1.92966             1.45772
O              -4.21021             0.00019             0.07856
O              -4.41292            -0.00867             3.03684
Nb              0.00001            -0.00006            -1.66970
Ti             -0.00001            -0.00015             1.66995
Nb              3.27567            -0.00659            -1.61270
Nb              3.19337             0.00681             1.77835
Nb              1.63854            -2.41046             0.06387
Nb              1.63857             2.41056             0.04775
Nb             -1.63854            -2.41053             0.04824
Nb             -1.63856             2.41051             0.06321
Nb             -3.27562             0.00611            -1.61287
Nb             -3.19344            -0.00628             1.77819
38
Ti(IV)/1 PBE0-GD3BJ/def2-tzvp pos. B -3470.79629989
O              -3.04450            -4.31528             0.00000
O               2.80588            -4.51126             0.00000
O              -0.11159            -4.15518             0.00000
O              -1.47776            -2.71457             1.91979
O               1.34736            -2.80680             1.91859
O              -0.03372            -1.60846             4.15507
O              -1.47776            -2.71457            -1.91979
O               1.34736            -2.80680            -1.91859
O              -2.78676            -1.31150             0.00000
O              -0.01757            -1.32710             0.00000
O               2.75305            -1.50290             0.00000
O              -0.03372            -1.60846            -4.15507
O              -1.21528             0.12196             1.95835
O               1.30948             0.03220             1.96548
O              -1.21528             0.12196            -1.95835
O               0.15001             1.80907             4.15581
O               1.30948             0.03220            -1.96548
O              -2.67519             1.68314             0.00000
O               0.08452             1.41690             0.00000
O               2.89620             1.46440             0.00000
O              -1.26300             2.97379             1.91228
O               1.56889             2.87582             1.90037
O               0.15001             1.80907            -4.15581
O              -1.26300             2.97379            -1.91228
O               1.56889             2.87582            -1.90037
O              -2.65746             4.75369             0.00000
O               0.22051             4.32388             0.00000
O               3.11122             4.44703             0.00000
Nb             -1.66575             0.16529             0.00000
Nb              1.75954             0.06265             0.00000
Nb             -1.76468            -3.12231             0.00000
Nb              1.61058            -3.23340             0.00000
Nb             -0.02739            -1.56025             2.40555
Nb             -0.02739            -1.56025            -2.40555
Nb              0.14960             1.77276             2.39966
Nb              0.14960             1.77276            -2.39966
Nb             -1.46013             3.46969             0.00000
Ti              1.88705             3.31368             0.00000
38
Ti(IV)/1 PBE0-GD3BJ/def2-tzvp pos. C -3470.79707648
O               4.46239            -0.05931            -2.92712
O               4.46099            -0.05770             2.92839
O               4.20419            -0.05885             0.00056
O               2.85350             1.89135            -1.40643
O               2.85290             1.89248             1.40629
O               1.80327             4.17549            -0.00371
O               2.75422            -1.93477            -1.40964
O               2.75381            -1.93402             1.41046
O               1.45290             0.01138            -2.77009
O               1.35793             0.01465             0.00014
O               1.45206             0.01144             2.77045
O               1.54604            -4.14293             0.00101
O               0.03189             2.01088            -1.26505
O               0.03194             2.01045             1.26560
O              -0.08615            -1.89949            -1.26360
O              -1.61878             4.17624             0.00507
O              -0.08678            -1.89992             1.26295
O              -1.53079             0.10649            -2.79141
O              -1.39232             0.07916            -0.00013
O              -1.53163             0.10437             2.79112
O              -2.83440             2.04276            -1.40204
O              -2.83517             2.04064             1.40397
O              -1.88895            -4.02876            -0.00239
O              -2.92942            -1.73976            -1.41794
O              -2.93002            -1.74156             1.41600
O              -4.56409             0.24655            -2.93413
O              -4.31421             0.16641            -0.00048
O              -4.56571             0.24272             2.93315
Nb             -0.05689             0.08611            -1.70290
Nb             -0.05752             0.08568             1.70287
Nb              3.22799            -0.02894            -1.68747
Nb              3.22717            -0.02771             1.68816
Nb              1.65472             2.43191            -0.00078
Nb              1.53575            -2.39172             0.00050
Ti             -1.62361             2.50764             0.00190
Nb             -1.78116            -2.27608            -0.00119
Nb             -3.33254             0.22038            -1.68424
Nb             -3.33354             0.21795             1.68384
38
Ti(IV)/1 PBE0/def2-tzvp pos. A -3470.68267149
O               4.53787            -0.00954            -2.83946
O               4.21729            -0.00019             0.07889
O               2.83748            -1.91973            -1.36544
O               4.41943             0.00971             3.03923
O               1.71071            -4.16684             0.05587
O               2.85270            -1.93034             1.45925
O               2.83869             1.90942            -1.37403
O               1.49837            -0.00423            -2.74417
O               2.85204             1.94062             1.44994
O               1.38348            -0.00012             0.01610
O               0.00114            -1.97013            -1.24869
O               1.44419             0.00438             2.75288
O               1.71042             4.16660             0.01260
O              -0.00168            -1.97618             1.27315
O              -1.71033            -4.16661             0.01418
O              -0.00108             1.96934            -1.25018
O              -1.49825             0.00224            -2.74431
O               0.00164             1.97710             1.27158
O              -1.38346            -0.00010             0.01600
O              -2.83900            -1.91017            -1.37323
O              -1.44431            -0.00242             2.75276
O              -2.85170            -1.93986             1.45076
O              -2.83699             1.91893            -1.36653
O              -1.71085             4.16688             0.05402
O              -4.53777             0.00870            -2.83967
O              -2.85317             1.93112             1.45814
O              -4.21730             0.00015             0.07868
O              -4.41955            -0.00879             3.03902
Nb              0.00000             0.00001            -1.67166
Ti             -0.00001            -0.00026             1.67247
Nb              3.28299            -0.00660            -1.61442
Nb              3.20030             0.00684             1.78031
Nb              1.64353            -2.41521             0.06386
Nb              1.64348             2.41535             0.04764
Nb             -1.64346            -2.41530             0.04805
Nb             -1.64353             2.41530             0.06328
Nb             -3.28294             0.00613            -1.61458
Nb             -3.20038            -0.00637             1.78014
38
Ti(IV)/1 PBE0/def2-tzvp pos. B -3470.6671645
O              -3.04684            -4.32190             0.00000
O               2.80776            -4.51835             0.00000
O              -0.11172            -4.16260             0.00000
O              -1.47802            -2.72077             1.92133
O               1.34781            -2.81276             1.91992
O              -0.03291            -1.61701             4.15944
O              -1.47802            -2.72077            -1.92133
O               1.34781            -2.81276            -1.91992
O              -2.78787            -1.31454             0.00000
O              -0.01762            -1.32986             0.00000
O               2.75426            -1.50593             0.00000
O              -0.03291            -1.61701            -4.15944
O              -1.21572             0.12160             1.96179
O               1.31014             0.03281             1.96917
O              -1.21572             0.12160            -1.96179
O               0.14912             1.81883             4.16079
O               1.31014             0.03281            -1.96917
O              -2.67593             1.68572             0.00000
O               0.08460             1.41684             0.00000
O               2.89723             1.46692             0.00000
O              -1.26252             2.98092             1.91353
O               1.56910             2.88255             1.90257
O               0.14912             1.81883            -4.16079
O              -1.26252             2.98092            -1.91353
O               1.56910             2.88255            -1.90257
O              -2.66002             4.76143             0.00000
O               0.21990             4.33249             0.00000
O               3.11379             4.45477             0.00000
Nb             -1.66781             0.16506             0.00000
Nb              1.76185             0.06231             0.00000
Nb             -1.76657            -3.12948             0.00000
Nb              1.61216            -3.24079             0.00000
Nb             -0.02734            -1.56540             2.40972
Nb             -0.02734            -1.56540            -2.40972
Nb              0.14987             1.77849             2.40442
Nb              0.14987             1.77849            -2.40442
Nb             -1.46200             3.47806             0.00000
Ti              1.88900             3.32208             0.00000
38
Ti(IV)/1 PBE0/def2-tzvp pos. C -3470.66791484
O               4.47032            -0.05826            -2.92954
O               4.46903            -0.05703             2.93075
O               4.21198            -0.05794             0.00054
O               2.85952             1.89334            -1.40651
O               2.85894             1.89421             1.40656
O               1.80621             4.18005            -0.00314
O               2.76109            -1.93546            -1.41005
O               2.76071            -1.93492             1.41072
O               1.45625             0.01189            -2.77068
O               1.36069             0.01379             0.00015
O               1.45545             0.01173             2.77104
O               1.55333            -4.14651             0.00072
O               0.03243             2.01333            -1.26545
O               0.03242             2.01291             1.26611
O              -0.08575            -1.90274            -1.26397
O              -1.62910             4.18119             0.00429
O              -0.08632            -1.90319             1.26328
O              -1.53390             0.10738            -2.79150
O              -1.39268             0.07883            -0.00013
O              -1.53471             0.10540             2.79119
O              -2.84298             2.04320            -1.40255
O              -2.84368             2.04136             1.40432
O              -1.89470            -4.03321            -0.00215
O              -2.93531            -1.74127            -1.41787
O              -2.93589            -1.74288             1.41600
O              -4.57296             0.24569            -2.93676
O              -4.32163             0.16593            -0.00046
O              -4.57444             0.24224             2.93580
Nb             -0.05673             0.08610            -1.70494
Nb             -0.05728             0.08566             1.70492
Nb              3.23602            -0.02831            -1.68953
Nb              3.23527            -0.02735             1.69021
Nb              1.65978             2.43578            -0.00061
Nb              1.54143            -2.39485             0.00038
Ti             -1.63092             2.51230             0.00172
Nb             -1.78608            -2.28009            -0.00109
Nb             -3.34130             0.21988            -1.68680
Nb             -3.34219             0.21774             1.68640
38
Ti(IV)/1 PBE/def2-svp pos. A  -3468.57744957
O               4.58115            -0.00977            -2.86600
O               4.25458            -0.00027             0.07943
O               2.87035            -1.94017            -1.37418
O               4.45816             0.00983             3.06563
O               1.72435            -4.20498             0.05795
O               2.88082            -1.94965             1.47282
O               2.87141             1.92932            -1.38316
O               1.51595            -0.00420            -2.77117
O               2.88052             1.96025             1.46301
O               1.39073            -0.00000             0.01065
O               0.00143            -1.99210            -1.26592
O               1.45453             0.00431             2.77197
O               1.72399             4.20474             0.01304
O              -0.00207            -1.99336             1.28784
O              -1.72395            -4.20472             0.01472
O              -0.00136             1.99148            -1.26705
O              -1.51582             0.00268            -2.77127
O               0.00201             1.99409             1.28672
O              -1.39076             0.00005             0.01057
O              -2.87146            -1.92999            -1.38243
O              -1.45465            -0.00284             2.77184
O              -2.88043            -1.95956             1.46377
O              -2.87015             1.93948            -1.37522
O              -1.72439             4.20500             0.05599
O              -4.58104             0.00868            -2.86623
O              -2.88107             1.95037             1.47177
O              -4.25459             0.00026             0.07922
O              -4.45827            -0.00866             3.06542
Nb              0.00002            -0.00025            -1.67848
Ti             -0.00001             0.00015             1.68570
Nb              3.30874            -0.00676            -1.63094
Nb              3.22609             0.00683             1.79286
Nb              1.65374            -2.43363             0.06495
Nb              1.65382             2.43369             0.04865
Nb             -1.65383            -2.43365             0.04945
Nb             -1.65374             2.43366             0.06398
Nb             -3.30867             0.00613            -1.63111
Nb             -3.22616            -0.00612             1.79270
38
Ti(IV)/1 PBE/def2-svp pos. B  -3468.55679156
O              -3.07329            -4.36627             0.00000
O               2.83268            -4.56183             0.00000
O              -0.11277            -4.20193            -0.00000
O              -1.48872            -2.75428             1.94171
O               1.35519            -2.84548             1.93940
O              -0.03195            -1.63392             4.19996
O              -1.48872            -2.75428            -1.94171
O               1.35519            -2.84548            -1.93940
O              -2.81697            -1.33412            -0.00000
O              -0.02092            -1.34190            -0.00000
O               2.77833            -1.52399             0.00000
O              -0.03195            -1.63392            -4.19996
O              -1.23406             0.11866             1.98321
O               1.32521             0.02870             1.99098
O              -1.23406             0.11866            -1.98321
O               0.14311             1.83445             4.20011
O               1.32521             0.02870            -1.99098
O              -2.70266             1.70386            -0.00000
O               0.08065             1.41528             0.00000
O               2.92636             1.47695            -0.00000
O              -1.26869             3.01470             1.93258
O               1.58385             2.90832             1.92414
O               0.14311             1.83445            -4.20011
O              -1.26869             3.01470            -1.93258
O               1.58385             2.90832            -1.92414
O              -2.68158             4.80774            -0.00000
O               0.22332             4.37397            -0.00000
O               3.11961             4.48020             0.00000
Nb             -1.67979             0.16538            -0.00000
Nb              1.76948             0.06423            -0.00000
Nb             -1.78196            -3.15555             0.00000
Nb              1.62541            -3.26719             0.00000
Nb             -0.02845            -1.57540             2.42948
Nb             -0.02845            -1.57540            -2.42948
Nb              0.15283             1.79301             2.42364
Nb              0.15283             1.79301            -2.42364
Nb             -1.46954             3.51050            -0.00000
Ti              1.90520             3.34999            -0.00000
38
Ti(IV)/1 PBE/def2-svp pos. C  -3468.56005273
O               4.51310            -0.05696            -2.95464
O               4.51154            -0.05516             2.95600
O               4.24998            -0.05967             0.00059
O               2.89054             1.91220            -1.41405
O               2.88993             1.91347             1.41383
O               1.82333             4.22472            -0.00425
O               2.79201            -1.95642            -1.41939
O               2.79160            -1.95559             1.42022
O               1.47300             0.01024            -2.79613
O               1.36757             0.01095             0.00013
O               1.47210             0.01030             2.79648
O               1.56631            -4.18982             0.00106
O               0.03870             2.03267            -1.28297
O               0.03881             2.03224             1.28350
O              -0.08449            -1.92757            -1.28046
O              -1.63050             4.19735             0.00528
O              -0.08513            -1.92800             1.27980
O              -1.55032             0.10830            -2.81792
O              -1.39549             0.07053            -0.00013
O              -1.55120             0.10610             2.81764
O              -2.87037             2.06639            -1.41508
O              -2.87128             2.06420             1.41730
O              -1.91153            -4.07402            -0.00249
O              -2.96778            -1.75761            -1.42739
O              -2.96837            -1.75949             1.42540
O              -4.61919             0.24988            -2.95892
O              -4.36243             0.17455            -0.00048
O              -4.62101             0.24571             2.95790
Nb             -0.05815             0.08528            -1.71244
Nb             -0.05885             0.08485             1.71241
Nb              3.26106            -0.02809            -1.70369
Nb              3.26015            -0.02672             1.70441
Nb              1.66672             2.46007            -0.00090
Nb              1.55081            -2.41725             0.00054
Ti             -1.64157             2.53270             0.00214
Nb             -1.80032            -2.30039            -0.00126
Nb             -3.36908             0.22716            -1.69999
Nb             -3.37021             0.22455             1.69963
38
Ti(IV)/1 PBE/def2-tzvp pos. A -3471.25327347
O               4.58311            -0.01154            -2.86970
O               4.25839            -0.00036             0.07854
O               2.86967            -1.94386            -1.37678
O               4.46570             0.01165             3.06813
O               1.72607            -4.21466             0.05976
O               2.88227            -1.95099             1.47373
O               2.87110             1.93118            -1.38729
O               1.51525            -0.00496            -2.77347
O               2.88174             1.96333             1.46226
O               1.39081             0.00006             0.01479
O               0.00158            -1.99686            -1.26927
O               1.46097             0.00518             2.78458
O               1.72550             4.21424             0.00751
O              -0.00229            -2.00298             1.29139
O              -1.72544            -4.21422             0.00922
O              -0.00150             1.99626            -1.27037
O              -1.51512             0.00349            -2.77358
O               0.00221             2.00369             1.29031
O              -1.39085             0.00003             0.01467
O              -2.87114            -1.93186            -1.38657
O              -1.46108            -0.00375             2.78444
O              -2.88169            -1.96267             1.46302
O              -2.86950             1.94319            -1.37784
O              -1.72611             4.21467             0.05781
O              -4.58298             0.01039            -2.86992
O              -2.88250             1.95170             1.47268
O              -4.25840             0.00034             0.07833
O              -4.46580            -0.01046             3.06793
Nb              0.00003            -0.00026            -1.68095
Ti              0.00001             0.00021             1.68540
Nb              3.30896            -0.00796            -1.63073
Nb              3.22765             0.00807             1.79475
Nb              1.65600            -2.43937             0.06497
Nb              1.65600             2.43934             0.04564
Nb             -1.65602            -2.43930             0.04647
Nb             -1.65602             2.43939             0.06395
Nb             -3.30888             0.00730            -1.63089
Nb             -3.22771            -0.00735             1.79459
38
Ti(IV)/1 PBE/def2-tzvp pos. B -3471.23950155
O              -3.07859            -4.36857             0.00000
O               2.83386            -4.56776            -0.00000
O              -0.11410            -4.20659            -0.00000
O              -1.49218            -2.75490             1.94412
O               1.35679            -2.84672             1.94170
O              -0.03313            -1.63286             4.20621
O              -1.49218            -2.75490            -1.94412
O               1.35679            -2.84672            -1.94170
O              -2.81912            -1.33282             0.00000
O              -0.02016            -1.34036            -0.00000
O               2.78138            -1.52521            -0.00000
O              -0.03313            -1.63286            -4.20621
O              -1.23784             0.11937             1.98742
O               1.32993             0.03013             1.99501
O              -1.23784             0.11937            -1.98742
O               0.14706             1.83290             4.20719
O               1.32993             0.03013            -1.99501
O              -2.70526             1.70402             0.00000
O               0.08453             1.42200             0.00000
O               2.92645             1.48203             0.00000
O              -1.27067             3.01323             1.93484
O               1.58347             2.91318             1.92451
O               0.14706             1.83290            -4.20719
O              -1.27067             3.01323            -1.93484
O               1.58347             2.91318            -1.92451
O              -2.68778             4.80707            -0.00000
O               0.22309             4.37431            -0.00000
O               3.14487             4.50141             0.00000
Nb             -1.68120             0.16389             0.00000
Nb              1.77218             0.06149             0.00000
Nb             -1.78320            -3.15743             0.00000
Nb              1.62490            -3.26984             0.00000
Nb             -0.02962            -1.57931             2.43253
Nb             -0.02962            -1.57931            -2.43253
Nb              0.15090             1.79034             2.42782
Nb              0.15090             1.79034            -2.42782
Nb             -1.47643             3.50485            -0.00000
Ti              1.90336             3.34962            -0.00000
38
Ti(IV)/1 PBE/def2-tzvp pos. C  -3471.24030292
O               4.51893            -0.06272            -2.95757
O               4.51705            -0.05994             2.95913
O               4.25391            -0.06280             0.00066
O               2.89412             1.91181            -1.41823
O               2.89348             1.91376             1.41732
O               1.81982             4.22523            -0.00617
O               2.79092            -1.96036            -1.42162
O               2.79043            -1.95905             1.42290
O               1.47353             0.01034            -2.80013
O               1.36859             0.01409             0.00014
O               1.47250             0.01087             2.80050
O               1.56397            -4.19626             0.00163
O               0.03601             2.03957            -1.28623
O               0.03631             2.03920             1.28675
O              -0.08537            -1.92893            -1.28436
O              -1.64843             4.23365             0.00715
O              -0.08618            -1.92933             1.28368
O              -1.55072             0.10947            -2.82015
O              -1.39987             0.07956            -0.00015
O              -1.55175             0.10679             2.81983
O              -2.87236             2.06970            -1.41511
O              -2.87332             2.06681             1.41813
O              -1.90777            -4.08023            -0.00302
O              -2.96746            -1.76169            -1.42968
O              -2.96817            -1.76406             1.42722
O              -4.61981             0.24773            -2.96386
O              -4.36220             0.17184            -0.00057
O              -4.62206             0.24244             2.96262
Nb             -0.05610             0.08719            -1.71558
Nb             -0.05690             0.08681             1.71552
Nb              3.26369            -0.03162            -1.70480
Nb              3.26262            -0.02959             1.70556
Nb              1.67328             2.45693            -0.00143
Nb              1.55176            -2.42056             0.00081
Ti             -1.64695             2.53905             0.00271
Nb             -1.79886            -2.30381            -0.00153
Nb             -3.36765             0.22153            -1.70173
Nb             -3.36900             0.21824             1.70133
38
Co II/4 pbe0/def2-tzvp pos. A (RO-DFT) -4003.95957544
O              -0.07952             2.87555             4.50692
O              -0.07988             2.87550            -4.50691
O              -0.08275             2.79555             1.46754
O              -0.08289             2.79580            -1.46750
O               1.89041             1.46007             2.82488
O               1.89026             1.46028            -2.82487
O               1.93279             1.31624            -0.00002
O               4.14212             0.08339             1.73354
O               4.14217             0.08412            -1.73351
O              -1.97566             1.35427             2.82571
O              -1.97578             1.35404            -2.82556
O              -2.01144             1.20179            -0.00003
O              -0.00198            -0.03145             4.24267
O              -0.00198            -0.03143            -4.24248
O              -0.00594             0.07534             1.47582
O              -0.00614             0.07643            -1.47717
O               2.06441            -1.19909            -0.00008
O               1.97816            -1.38113             2.90402
O               1.97844            -1.38091            -2.90408
O              -4.14895            -0.14495             1.73422
O              -4.14887            -0.14568            -1.73412
O              -1.90543            -1.48716             2.90442
O              -2.00769            -1.31839             0.00017
O              -1.90516            -1.48743            -2.90418
O               0.07525            -2.99703             4.57382
O               0.07560            -2.99706            -4.57367
O               0.08120            -2.97757             1.70592
O               0.08170            -2.97755            -1.70579
Nb             -0.04979             1.67301            -0.00010
Nb             -0.04742             1.58628             3.27004
Nb             -0.04759             1.58635            -3.26993
Nb              2.37488            -0.00556             1.64130
Nb              2.37494            -0.00533            -1.64134
Nb             -2.37944            -0.13671             1.64124
Nb             -2.37937            -0.13700            -1.64108
Nb              0.04799            -1.87359             3.19534
Nb              0.04830            -1.87362            -3.19519
Co              0.04441            -1.80954             0.00008
38
Co II/4 pbe0/def2-tzvp pos. A -4003.96245362
O              -0.07881             2.87756             4.50541
O              -0.07889             2.87756            -4.50542
O              -0.08429             2.79421             1.46742
O              -0.08432             2.79420            -1.46743
O               1.89096             1.45924             2.82621
O               1.89097             1.45930            -2.82626
O               1.93340             1.31732            -0.00002
O               4.14210             0.08205             1.73216
O               4.14213             0.08221            -1.73219
O              -1.97652             1.35336             2.82767
O              -1.97651             1.35330            -2.82763
O              -2.01109             1.20258             0.00002
O              -0.00201            -0.03042             4.24333
O              -0.00200            -0.03042            -4.24333
O              -0.00557             0.07569             1.47772
O              -0.00578             0.07565            -1.47767
O               2.05994            -1.19861            -0.00005
O               1.97887            -1.38177             2.90387
O               1.97897            -1.38170            -2.90395
O              -4.14923            -0.14651             1.73387
O              -4.14918            -0.14663            -1.73385
O              -1.90483            -1.48715             2.90405
O              -2.00627            -1.31712             0.00005
O              -1.90473            -1.48721            -2.90397
O               0.07612            -2.99524             4.57474
O               0.07621            -2.99524            -4.57475
O               0.08154            -2.97658             1.70606
O               0.08173            -2.97657            -1.70606
Nb             -0.04993             1.67092             0.00000
Nb             -0.04726             1.58703             3.26968
Nb             -0.04727             1.58703            -3.26968
Nb              2.37470            -0.00555             1.64148
Nb              2.37474            -0.00548            -1.64154
Nb             -2.37975            -0.13682             1.64196
Nb             -2.37972            -0.13688            -1.64190
Nb              0.04879            -1.87231             3.19585
Nb              0.04890            -1.87231            -3.19585
Co              0.04324            -1.81288            -0.00000
38
Co II/4 pbe0/def2-tzvp pos. B  -4003.91210824
O               3.02850            -4.42292             0.00008
O              -2.82171            -4.59433            -0.00008
O               0.10206            -4.28322            -0.00007
O               1.45838            -2.83575             1.93825
O              -1.35430            -2.90263             1.93120
O               0.01215            -1.67751             4.14320
O               1.45858            -2.83566            -1.93821
O              -1.35422            -2.90254            -1.93128
O               2.79654            -1.45190             0.00008
O               0.04105            -1.50951            -0.00000
O              -2.72661            -1.62879            -0.00003
O               0.01243            -1.67712            -4.14304
O               1.23003            -0.00197             1.95269
O              -1.32945            -0.01427             1.95883
O               1.22978            -0.00162            -1.95233
O              -0.17231             1.81487             4.07163
O              -1.32948            -0.01421            -1.95882
O               2.78751             1.49336            -0.00004
O              -0.06770             1.25686             0.00038
O              -3.26179             1.08328             0.00022
O               1.36525             2.87102             1.86279
O              -1.48182             2.94496             1.80323
O              -0.17235             1.81538            -4.07203
O               1.36553             2.87104            -1.86296
O              -1.48128             2.94427            -1.80280
O               3.08302             4.52598            -0.00003
O               0.23294             4.62974            -0.00007
O              -3.25286             5.10752            -0.00127
Nb              1.68030             0.06667             0.00028
Nb             -1.85320             0.04419            -0.00012
Nb              1.74110            -3.21424             0.00005
Nb             -1.60759            -3.31177            -0.00000
Nb              0.02246            -1.62573             2.38150
Nb              0.02260            -1.62573            -2.38132
Nb             -0.17731             1.78331             2.29063
Nb             -0.17688             1.78311            -2.29105
Nb              1.64362             3.48375            -0.00010
Co             -1.82564             4.00249             0.00062
38
Co II/4 pbe0/def2-tzvp pos. C -4003.93543653
O               0.18944            -4.57689             2.94673
O               0.18957            -4.57700            -2.94656
O               0.21142            -4.34027             0.00009
O              -1.79966            -3.08981             1.38871
O              -1.79959            -3.08988            -1.38866
O              -4.12587            -1.91954            -0.00006
O               2.04789            -2.87774             1.40387
O               2.04798            -2.87783            -1.40366
O               0.09161            -1.57534             2.75029
O               0.04833            -1.52118             0.00003
O               0.09176            -1.57547            -2.75023
O               4.23514            -1.64160             0.00013
O              -1.96032            -0.37864             1.35725
O              -1.96025            -0.37874            -1.35737
O               1.95256            -0.04796             1.26848
O              -4.96680             3.00414            -0.00009
O               1.95262            -0.04802            -1.26841
O              -0.19744             1.46630             2.74542
O              -0.02322             1.22457            -0.00005
O              -0.19736             1.46619            -2.74551
O              -2.05008             3.25190             1.51987
O              -2.05005             3.25178            -1.51999
O               4.09106             1.78592             0.00002
O               1.79269             2.77313             1.42335
O               1.79272             2.77307            -1.42340
O               0.04269             4.52632             2.96749
O               0.01678             4.24358            -0.00007
O               0.04272             4.52619            -2.96763
Nb             -0.11658            -0.03995             1.66376
Nb             -0.11652            -0.04000            -1.66378
Nb              0.12596            -3.34043             1.69004
Nb              0.12603            -3.34050            -1.68993
Nb             -2.36127            -1.81835            -0.00002
Nb              2.46910            -1.63119             0.00007
Co             -3.23790             3.12435            -0.00006
Nb              2.31901             1.65020             0.00000
Nb             -0.18933             3.30869             1.70873
Nb             -0.18931             3.30861            -1.70883
38
Co III/5 pbe0/def2-tzvp pos. A  -4003.87520532
O              -4.54307            -0.00182            -2.83541
O               4.52995             0.00174            -2.87303
O              -1.51005            -0.00014            -2.76474
O               1.46206             0.00031            -2.77635
O              -2.84157             1.91655            -1.37868
O               2.80107             1.90815            -1.42063
O              -0.01776             1.97498            -1.28097
O              -1.73629             4.19116             0.00394
O               1.73989             4.19103            -0.04273
O              -2.84060            -1.91791            -1.37803
O               2.80226            -1.90705            -1.42182
O              -0.01702            -1.97526            -1.28072
O              -4.21444            -0.00035             0.08396
O               4.19675             0.00034             0.03390
O              -1.41986            -0.00019            -0.01240
O               1.35640            -0.00018             0.01140
O               0.01116             2.10250             1.23019
O              -2.84801             1.94945             1.44508
O               2.88553             1.96202             1.39999
O              -1.73602            -4.19107             0.00768
O               1.73982            -4.19076            -0.04653
O              -2.84844            -1.94849             1.44587
O               0.01212            -2.10282             1.23056
O               2.88557            -1.96294             1.39869
O              -4.36701             0.00127             3.05170
O               4.42711            -0.00129             3.03181
O              -1.42208             0.00030             2.73073
O               1.53824            -0.00063             2.78738
Nb             -0.01141             0.00021            -1.67793
Nb             -3.27504            -0.00152            -1.60694
Nb              3.27785             0.00100            -1.62538
Nb             -1.62793             2.43317             0.05063
Nb              1.64004             2.43263             0.04392
Nb             -1.62722            -2.43304             0.05373
Nb              1.64011            -2.43238             0.04109
Nb             -3.15299             0.00108             1.77437
Nb              3.14359            -0.00107             1.81554
Co             -0.01822             0.00021             1.60454
38
Co III/5 pbe0/def2-tzvp pos. B -4003.84844224
O               2.95878            -4.44902             0.00000
O              -2.90668            -4.46259             0.00000
O               0.02677            -4.21930             0.00000
O               1.43541            -2.82541             1.93127
O              -1.39092            -2.82556             1.92859
O               0.03076            -1.66804             4.15775
O               1.43541            -2.82541            -1.93127
O              -1.39092            -2.82556            -1.92859
O               2.78580            -1.45159             0.00000
O               0.02313            -1.42754             0.00000
O              -2.75446            -1.47863            -0.00000
O               0.03076            -1.66804            -4.15775
O               1.25175             0.01939             1.95867
O              -1.28386             0.01600             1.97179
O               1.25175             0.01939            -1.95867
O              -0.08957             1.79239             4.15727
O              -1.28386             0.01600            -1.97179
O               2.77511             1.53807             0.00000
O              -0.01517             1.34354            -0.00000
O              -2.92892             1.43463            -0.00000
O               1.37651             2.88667             1.90467
O              -1.48254             2.88793             1.92875
O              -0.08958             1.79239            -4.15727
O               1.37651             2.88667            -1.90467
O              -1.48254             2.88793            -1.92875
O               2.84059             4.64712             0.00000
O              -0.02585             4.38410             0.00000
O              -3.09036             4.61037             0.00000
Nb              1.70442             0.07873            -0.00000
Nb             -1.74904             0.10646            -0.00000
Nb              1.70449            -3.21597             0.00000
Nb             -1.66358            -3.21816             0.00000
Nb              0.02406            -1.60571             2.40096
Nb              0.02406            -1.60572            -2.40096
Nb             -0.11432             1.76757             2.38674
Nb             -0.11432             1.76757            -2.38673
Nb              1.54255             3.44079             0.00000
Co             -1.87473             3.43895             0.00000
38
Co III/5 pbe0/def2-tzvp pos. C -4003.84880148
O               0.00163            -4.47976             2.93660
O               0.00163            -4.47976            -2.93660
O               0.01244            -4.23899             0.00000
O              -1.92100            -2.85946             1.40219
O              -1.92100            -2.85946            -1.40219
O              -4.18379            -1.74642             0.00000
O               1.92070            -2.83364             1.40801
O               1.92070            -2.83364            -1.40801
O               0.00045            -1.47807             2.76303
O              -0.00788            -1.41433             0.00000
O               0.00045            -1.47807            -2.76303
O               4.15491            -1.67033             0.00000
O              -1.97716            -0.06141             1.29089
O              -1.97716            -0.06141            -1.29089
O               1.94166             0.00452             1.26430
O              -4.25897             1.72796             0.00000
O               1.94166             0.00452            -1.26430
O              -0.03972             1.50952             2.80512
O              -0.00053             1.35229             0.00000
O              -0.03972             1.50952            -2.80512
O              -1.94278             2.93750             1.44781
O              -1.94278             2.93750            -1.44781
O               4.11145             1.78923             0.00000
O               1.83938             2.85723             1.42142
O               1.83938             2.85723            -1.42142
O              -0.10171             4.58080             2.94979
O               0.00039             4.32733             0.00000
O              -0.10171             4.58080            -2.94979
Nb             -0.07384             0.05473             1.69360
Nb             -0.07384             0.05473            -1.69360
Nb             -0.00477            -3.24325             1.68635
Nb             -0.00477            -3.24325            -1.68635
Nb             -2.43115            -1.61837             0.00000
Nb              2.39609            -1.60693             0.00000
Co             -2.57023             1.67294             0.00000
Nb              2.34264             1.72047             0.00000
Nb             -0.15776             3.34315             1.68503
Nb             -0.15776             3.34315            -1.68503
38
Cr III/4 pbe0/def2-tzvp pos. A -3665.69287929
O              -0.07925             2.80416             4.56094
O              -0.07924             2.80415            -4.56095
O              -0.08119             2.75815             1.49578
O              -0.08119             2.75815            -1.49578
O               1.87264             1.43345             2.82526
O               1.87264             1.43345            -2.82526
O               1.92696             1.31703            -0.00000
O               4.18023             0.10249             1.72435
O               4.18023             0.10247            -1.72435
O              -1.95879             1.33081             2.82525
O              -1.95878             1.33081            -2.82525
O              -2.00495             1.20773             0.00000
O              -0.00170            -0.09389             4.19928
O              -0.00170            -0.09389            -4.19928
O              -0.00392            -0.01838             1.38830
O              -0.00392            -0.01838            -1.38830
O               2.06390            -1.19475             0.00000
O               1.99391            -1.38450             2.86825
O               1.99391            -1.38450            -2.86825
O              -4.18597            -0.13039             1.72331
O              -4.18597            -0.13036            -1.72331
O              -1.92193            -1.49149             2.86971
O              -2.00134            -1.30686            -0.00000
O              -1.92193            -1.49148            -2.86971
O               0.08045            -3.11240             4.36672
O               0.08044            -3.11240            -4.36672
O               0.07288            -2.76890             1.47196
O               0.07287            -2.76890            -1.47196
Nb             -0.05087             1.69162             0.00000
Nb             -0.04777             1.57441             3.29534
Nb             -0.04777             1.57441            -3.29534
Nb              2.42314             0.00443             1.64303
Nb              2.42314             0.00443            -1.64303
Nb             -2.42626            -0.12896             1.64330
Nb             -2.42626            -0.12895            -1.64330
Nb              0.04740            -1.85765             3.12166
Nb              0.04739            -1.85765            -3.12166
Cr              0.03796            -1.50169             0.00000
38
Cr III/4 pbe0/def2-tzvp pos. B -3665.62105401
O               4.33825             0.00008            -3.04598
O              -4.73386            -0.00005            -2.71873
O               1.33462             0.00003            -2.79635
O              -1.64072            -0.00003            -2.69199
O               2.74347            -1.92403            -1.47909
O              -2.94553            -1.91440            -1.29865
O              -0.08927            -1.95460            -1.21907
O               1.64002            -4.15956            -0.03942
O              -1.80185            -4.18138             0.11790
O               2.74337             1.92409            -1.47907
O              -2.94563             1.91440            -1.29865
O              -0.08936             1.95458            -1.21904
O               4.18198             0.00006            -0.11136
O              -4.35198            -0.00003             0.14796
O               1.36774             0.00004            -0.02884
O              -1.42599            -0.00016             0.11190
O              -0.01759            -1.97369             1.30620
O               2.83187            -1.92364             1.34529
O              -2.89519            -1.97367             1.55308
O               1.63983             4.15959            -0.03941
O              -1.80194             4.18139             0.11794
O               2.83177             1.92370             1.34529
O              -0.01768             1.97367             1.30620
O              -2.89527             1.97361             1.55314
O               4.52566             0.00007             2.81160
O              -4.47271            -0.00010             3.11451
O               1.52849             0.00002             2.74740
O              -1.39668            -0.00007             2.96630
Nb             -0.14053            -0.00001            -1.66442
Nb              3.14257             0.00004            -1.76142
Nb             -3.47368            -0.00001            -1.48146
Nb              1.57462            -2.40596            -0.02935
Nb             -1.78947            -2.41536             0.15643
Nb              1.57450             2.40599            -0.02935
Nb             -1.78959             2.41533             0.15645
Nb              3.24425             0.00004             1.61278
Nb             -0.07099            -0.00002             1.77615
Cr             -3.27607            -0.00005             1.79998
38
Cr III/4 pbe0/def2-tzvp pos. C -3665.62532404
O              -0.07845             2.88800             4.51314
O              -0.10510             2.90908            -4.56417
O              -0.06431             2.72738             1.50854
O              -0.09392             2.74600            -1.49221
O               1.88444             1.41408             2.86311
O               1.84223             1.42774            -2.81442
O               1.91454             1.26844             0.02150
O               4.15448             0.04466             1.71219
O               4.14912             0.09472            -1.73283
O              -1.94840             1.30090             2.87898
O              -1.92089             1.32144            -2.95494
O              -1.99430             1.19719             0.08565
O               0.01578            -0.04461             4.26880
O               0.08804            -0.04486            -4.31412
O               0.00779            -0.04637             1.42673
O              -0.03413            -0.04761            -1.34376
O               1.98645            -1.25041             0.01847
O               1.95685            -1.40770             2.86914
O               1.93599            -1.40781            -2.81704
O              -4.18219            -0.15395             1.78500
O              -4.07426            -0.15672            -1.71146
O              -1.87504            -1.49358             2.87698
O              -1.92256            -1.40033             0.08872
O              -1.83235            -1.52807            -2.94797
O               0.06604            -2.97783             4.51856
O               0.07276            -3.00140            -4.56236
O               0.08979            -2.81776             1.51090
O               0.07473            -2.83854            -1.49016
Nb             -0.09646             1.65938            -0.01658
Nb             -0.04985             1.64087             3.27769
Nb             -0.12562             1.64051            -3.33652
Nb              2.39819             0.01176             1.65380
Nb              2.38883             0.02642            -1.66890
Nb             -2.43345            -0.10850             1.63271
Nb              0.03467            -1.73265             3.28106
Nb             -0.02100            -1.73699            -3.33358
Nb             -0.00321            -1.75390            -0.01468
Cr             -2.30592            -0.11316            -1.67600
38
Cr IV/3 pbe0/def2-tzvp pos. A -3665.54752303
O            -4.58642           0.00200          -2.80252
O             4.54996          -0.00265          -2.82735
O            -1.49693           0.00130          -2.76924
O             1.52442          -0.00009          -2.73451
O            -2.83226           1.91552          -1.39840
O             2.86301           1.91701          -1.34833
O             0.01674           1.96402          -1.26705
O            -1.69178           4.16153           0.00750
O             1.68260           4.15736           0.06565
O            -2.83267          -1.91362          -1.40041
O             2.86144          -1.91931          -1.34726
O             0.01653          -1.96255          -1.26767
O            -4.18738          -0.00008           0.09376
O             4.22226          -0.00069           0.10034
O            -1.36368           0.00071          -0.00534
O             1.40281           0.00013           0.02413
O            -0.01749           1.91895           1.24848
O            -2.86118           1.95180           1.43046
O             2.80882           1.92688           1.48568
O            -1.68842          -4.16114          -0.00078
O             1.67731          -4.15720           0.07279
O            -2.86100          -1.95414           1.42830
O            -0.01852          -1.91814           1.24813
O             2.80861          -1.92618           1.48677
O            -4.32253          -0.00231           3.12029
O             4.35516           0.00116           3.07316
O            -1.42110          -0.00095           2.72819
O             1.33962          -0.00006           2.69108
Nb           -0.01493           0.00055          -1.70139
Nb           -3.31498           0.00133          -1.59181
Nb            3.28758          -0.00184          -1.61500
Nb           -1.65834           2.40852           0.03890
Nb            1.63366           2.40668           0.04935
Nb           -1.65804          -2.40818           0.03516
Nb            1.63225          -2.40654           0.05270
Nb           -3.11404          -0.00164           1.84357
Nb            3.18960           0.00093           1.76426
Cr            0.04680           0.00057           1.54198
38
Cr III/4 pbe0/def2-tzvp pos. B -3665.52860037
O             4.33960          -0.00015          -3.04090
O            -4.76173           0.00013          -2.62553
O             1.32854          -0.00016          -2.78534
O            -1.67098          -0.00010          -2.69204
O             2.73060          -1.91711          -1.47120
O            -2.95745          -1.92133          -1.28641
O            -0.10663          -1.95436          -1.21711
O             1.62435          -4.16451          -0.03690
O            -1.81477          -4.17666           0.14438
O             2.73063           1.91695          -1.47134
O            -2.95726           1.92133          -1.28638
O            -0.10643           1.95428          -1.21739
O             4.16671          -0.00003          -0.10329
O            -4.24762           0.00010           0.23964
O             1.32025          -0.00005          -0.00500
O            -1.43830           0.00008           0.08074
O            -0.03053          -1.97171           1.30351
O             2.80794          -1.91569           1.35106
O            -2.90403          -1.94334           1.56328
O             1.62447           4.16454          -0.03722
O            -1.81462           4.17663           0.14434
O             2.80794           1.91576           1.35090
O            -0.03055           1.97179           1.30327
O            -2.90427           1.94354           1.56346
O             4.51852           0.00011           2.81495
O            -4.32324          -0.00035           3.01946
O             1.49705           0.00012           2.76268
O            -1.51026           0.00014           2.80881
Nb           -0.15595           0.00010          -1.67358
Nb            3.14339          -0.00010          -1.76577
Nb           -3.44308           0.00007          -1.46502
Nb            1.56525          -2.41531          -0.03001
Nb           -1.79318          -2.41755           0.15915
Nb            1.56529           2.41534          -0.03023
Nb           -1.79328           2.41751           0.15952
Nb            3.24390           0.00005           1.61711
Nb           -0.04267          -0.00002           1.73579
Cr           -3.21747          -0.00015           1.81748
38
Cr III/4 pbe0/def2-tzvp pos. C -3665.53506992
O              -4.47533             0.06031            -2.92728
O               4.56440            -0.28163            -2.93764
O              -1.46487            -0.00031            -2.78088
O               1.53145            -0.10491            -2.79326
O              -2.76340             1.94211            -1.41084
O               2.93144             1.73773            -1.41665
O               0.09156             1.90429            -1.26008
O              -1.54381             4.14807             0.00035
O               1.90950             4.03593             0.00046
O              -2.86150            -1.88784            -1.40380
O               2.83988            -2.03338            -1.35920
O              -0.05327            -1.99168            -1.27527
O              -4.21754             0.06634             0.00020
O               4.33635            -0.13692            -0.00012
O              -1.36681             0.00292             0.00017
O               1.39400            -0.11638            -0.00036
O               0.09184             1.90382             1.26083
O              -2.76256             1.94161             1.41177
O               2.93136             1.73716             1.41662
O              -1.78919            -4.18108            -0.00020
O               1.46637            -4.01297            -0.00024
O              -2.86117            -1.88814             1.40373
O              -0.05242            -1.99182             1.27378
O               2.84054            -2.03396             1.35889
O              -4.47513             0.06011             2.92747
O               4.56458            -0.28206             2.93758
O              -1.46444            -0.00160             2.78141
O               1.53168            -0.10581             2.79281
Nb              0.04857            -0.07749            -1.71692
Nb             -3.23911             0.03070            -1.68843
Nb              3.34146            -0.22841            -1.67816
Nb             -1.54397             2.39505            -0.00005
Nb              1.79026             2.28479             0.00007
Nb             -1.65308            -2.43535            -0.00005
Nb             -3.23906             0.03069             1.68845
Nb              3.34154            -0.22898             1.67820
Nb              0.04837            -0.07718             1.71690
Cr              1.59657            -2.39025            -0.00010
38
Cu II/2 pbe0/def2-tzvp pos. A -4261.65752638
O              -4.51404            -0.02410            -2.90433
O               4.51262             0.02455            -2.90592
O              -1.46998            -0.00776            -2.82872
O               1.46876             0.00824            -2.82875
O              -2.83072             1.92068            -1.44734
O               2.81940             1.94504            -1.43047
O              -0.00029             1.96667            -1.28832
O              -1.72795             4.14499            -0.03704
O               1.71934             4.14878             0.03947
O              -2.82022            -1.94489            -1.43011
O               2.82991            -1.92030            -1.44826
O              -0.00033            -1.96641            -1.28859
O              -4.24535            -0.00628             0.00114
O               4.24527             0.00632            -0.00046
O              -1.48182            -0.00016            -0.10105
O               1.48069             0.00037            -0.10038
O              -0.00878             2.01211             1.23749
O              -2.91325             1.95864             1.38809
O               2.90375             1.94277             1.40839
O              -1.71955            -4.14887             0.03905
O               1.72779            -4.14485            -0.03793
O              -2.90344            -1.94304             1.40874
O               0.00878            -2.01225             1.23722
O               2.91373            -1.95884             1.38712
O              -4.52506             0.01209             2.99903
O               4.52779            -0.01255             2.99705
O              -1.65427             0.01675             2.87893
O               1.65717            -0.01741             2.88005
Nb             -0.00062             0.00016            -1.71420
Nb             -3.27793            -0.01529            -1.61579
Nb              3.27718             0.01557            -1.61684
Nb             -1.64895             2.37670             0.02435
Nb              1.63953             2.37943             0.05422
Nb             -1.63970            -2.37950             0.05405
Nb              1.64879            -2.37657             0.02388
Nb             -3.17315             0.01045             1.84019
Nb              3.17448            -0.01077             1.83975
Cu              0.00054            -0.00032             1.61837
38
Cu II/2 pbe0/def2-tzvp pos. B -4261.60942995
O               4.52402            -0.04428            -2.93501
O              -4.36447             0.59238            -3.08439
O               1.55018             0.14994            -2.74627
O              -1.40724             0.41043            -2.73417
O               2.78108            -1.97357            -1.53844
O              -2.85045            -1.54480            -1.57834
O              -0.04111            -1.79218            -1.37181
O               1.46249            -4.20055            -0.28804
O              -1.89249            -3.97685            -0.34975
O               3.05444             1.87745            -1.24335
O              -2.78016             2.16257            -1.09282
O               0.25190             2.08183            -1.08446
O               4.31143            -0.25526            -0.01177
O              -4.61161             0.12625            -0.29374
O               1.53370            -0.05735            -0.00016
O              -1.25837             0.15013             0.09098
O              -0.12393            -2.02160             1.16601
O               2.76773            -2.18090             1.26896
O              -3.13882            -1.97015             1.19211
O               2.05392             4.06375             0.34075
O              -1.27518             4.30584             0.15298
O               3.03954             1.66187             1.56024
O               0.17804             1.91631             1.47640
O              -2.65018             2.52717             1.79568
O               4.54788            -0.48275             2.91091
O              -5.59348            -0.43522             2.88635
O               1.58630            -0.27831             2.74496
O              -1.14994            -0.14241             3.18685
Nb              0.02578             0.20239            -1.64262
Nb              3.29289            -0.05104            -1.67085
Nb             -3.36772             0.37461            -1.63514
Nb              1.51287            -2.44406            -0.16798
Nb             -1.84994            -2.22671            -0.08620
Nb              1.84298             2.32163             0.19406
Nb             -1.55679             2.56564             0.38751
Nb              3.29931            -0.30327             1.67619
Nb             -0.05690            -0.08676             1.82036
Cu             -4.58218            -0.68302             1.47400
38
Cu II/2 pbe0/def2-tzvp pos. C -4261.61457087
O              -4.55915            -0.34324            -2.94363
O               4.49198             0.55229            -2.96504
O              -1.56883            -0.07855            -2.75206
O               1.47913             0.02141            -2.75377
O              -3.08906             1.70573            -1.40528
O               2.54674             2.14198            -1.42361
O              -0.27790             1.95742            -1.27023
O              -2.13642             4.03116            -0.00024
O               1.26937             4.30152            -0.00013
O              -2.84057            -2.13960            -1.38461
O               3.41133            -1.62683            -1.47514
O              -0.12346            -1.96049            -1.36315
O              -4.32616            -0.29062             0.00000
O               4.22031             0.54444             0.00006
O              -1.50916            -0.11425             0.00003
O               1.22792             0.15833             0.00004
O              -0.27791             1.95775             1.26989
O              -3.08916             1.70591             1.40499
O               2.54679             2.14208             1.42355
O              -1.38443            -4.29670             0.00010
O               2.96903            -4.61947            -0.00002
O              -2.84056            -2.13944             1.38480
O              -0.12351            -1.96050             1.36358
O               3.41088            -1.62665             1.47506
O              -4.55914            -0.34300             2.94369
O               4.49193             0.55227             2.96522
O              -1.56888            -0.07813             2.75200
O               1.47896             0.02179             2.75379
Nb             -0.01773            -0.08920            -1.66669
Nb             -3.32131            -0.25892            -1.68865
Nb              3.30295             0.21174            -1.69663
Nb             -1.90746             2.27931            -0.00009
Nb              1.37120             2.52488            -0.00002
Nb             -1.49962            -2.53297             0.00009
Nb             -3.32130            -0.25877             1.68871
Nb              3.30288             0.21190             1.69675
Nb             -0.01776            -0.08922             1.66654
Cu              3.18183            -2.87456             0.00002
38
Fe II/5 pbe0/def2-tzvp pos. A -3884.95479716
O               4.53553            -0.04726            -2.85550
O              -4.49840             0.04939            -2.90321
O               1.48496            -0.01516            -2.79430
O              -1.44980             0.01834            -2.79287
O               2.81410            -1.94732            -1.40456
O              -2.81305            -1.89270            -1.45308
O               0.00458            -1.97750            -1.28386
O               1.76256            -4.19963             0.00496
O              -1.78627            -4.19372            -0.11672
O               2.83947             1.89941            -1.43183
O              -2.78806             1.94380            -1.42193
O               0.01576             1.97899            -1.28372
O               4.22465            -0.01945             0.05056
O              -4.22108             0.01940             0.00225
O               1.45027            -0.00237            -0.04662
O              -1.40548             0.00335            -0.01558
O              -0.03042            -2.21741             1.21008
O               2.86133            -1.94969             1.43819
O              -2.91367            -1.97245             1.37212
O               1.78356             4.19235            -0.10285
O              -1.76100             4.20219             0.00009
O               2.89607             1.96857             1.39755
O               0.02072             2.21577             1.21026
O              -2.87785             1.95094             1.41745
O               4.45782             0.01198             3.02479
O              -4.53085            -0.01206             2.97512
O               1.57700             0.03880             2.86975
O              -1.66426            -0.04406             2.90582
Nb              0.01790             0.00094            -1.67381
Nb              3.27760            -0.02970            -1.59229
Nb             -3.26042             0.03159            -1.62237
Nb              1.62268            -2.43547             0.06916
Nb             -1.65168            -2.43217             0.01763
Nb              1.64946             2.43082             0.02212
Nb             -1.62383             2.43728             0.06890
Nb              3.13725             0.01394             1.83586
Nb             -3.16657            -0.01499             1.83260
Fe             -0.00013            -0.00432             1.65196
38
Fe II/5 pbe0/def2-tzvp pos. B -3884.87023416
O               3.04111            -4.38416             0.00000
O              -2.92551            -4.56638             0.00000
O               0.14719            -4.23277             0.00000
O               1.52441            -2.74010             1.93626
O              -1.32644            -2.84971             1.98926
O               0.06406            -1.65043             4.17481
O               1.52441            -2.74010            -1.93626
O              -1.32644            -2.84971            -1.98926
O               2.82455            -1.35587             0.00000
O               0.04061            -1.39410             0.00000
O              -2.75644            -1.48752             0.00000
O               0.06406            -1.65043            -4.17481
O               1.24372             0.08877             1.95695
O              -1.27787             0.03279             1.98765
O               1.24372             0.08877            -1.95695
O              -0.09253             1.81568             4.16092
O              -1.27787             0.03279            -1.98765
O               2.73850             1.61646             0.00000
O              -0.04318             1.39547             0.00000
O              -2.95370             1.40303             0.00000
O               1.33238             2.94778             1.91107
O              -1.52503             2.88239             1.93505
O              -0.09253             1.81568            -4.16092
O               1.33238             2.94778            -1.91107
O              -1.52503             2.88239            -1.93505
O               2.80389             4.68677             0.00000
O              -0.07054             4.41021             0.00000
O              -3.15083             4.62797             0.00000
Nb              1.69503             0.11225             0.00000
Nb             -1.75604             0.07667             0.00000
Nb              1.72155            -3.20012             0.00000
Nb             -1.70459            -3.27995             0.00000
Nb              0.02439            -1.61502             2.40548
Nb              0.02439            -1.61502            -2.40548
Nb             -0.12571             1.76967             2.38542
Nb             -0.12571             1.76967            -2.38542
Nb              1.51750             3.46189             0.00000
Fe             -1.87507             3.42810             0.00000
38
Fe II/5 pbe0/def2-tzvp pos. C -3884.89962286
O               4.57797             0.27890            -2.93660
O              -4.49540            -0.53273            -2.97089
O               1.58170             0.07371            -2.74871
O              -1.47830             0.02328            -2.75284
O               3.07136            -1.73453            -1.39550
O              -2.56695            -2.08411            -1.42382
O               0.25272            -1.93712            -1.26715
O               2.07124            -4.03669             0.01382
O              -1.32410            -4.25921            -0.00032
O               2.88784             2.11455            -1.38660
O              -3.42588             1.69369            -1.55654
O               0.16778             1.98925            -1.37241
O               4.33383             0.24504             0.00795
O              -4.21039            -0.44867            -0.00411
O               1.51135             0.11789            -0.00005
O              -1.21524            -0.09829            -0.00705
O               0.24574            -1.93025             1.27044
O               3.06204            -1.72641             1.41546
O              -2.57048            -2.08332             1.41923
O               1.47453             4.30361            -0.01157
O              -3.37121             4.62513             0.00575
O               2.87800             2.12226             1.38486
O               0.15468             1.99815             1.35206
O              -3.44358             1.69026             1.56091
O               4.56124             0.29512             2.95289
O              -4.50888            -0.54407             2.96423
O               1.56532             0.09107             2.74824
O              -1.48891             0.03009             2.74318
Nb              0.02792             0.12100            -1.66863
Nb              3.33615             0.22386            -1.68511
Nb             -3.30347            -0.17204            -1.71937
Nb              1.87631            -2.28206             0.00765
Nb             -1.38935            -2.48415            -0.00095
Nb              1.55519             2.53893            -0.00614
Nb              3.32677             0.23304             1.69453
Nb             -3.31541            -0.17579             1.71648
Nb              0.01791             0.13063             1.65998
Fe             -3.40060             2.85377             0.00326
38
Fe III/6 pbe0/def2-tzvp pos. A -3884.87727492
O               4.53526            -0.00049            -2.85344
O              -4.53526            -0.00045            -2.85346
O               1.48618            -0.00048            -2.77443
O              -1.48617            -0.00046            -2.77442
O               2.82525            -1.91904            -1.40438
O              -2.82523            -1.91900            -1.40442
O               0.00003            -1.97424            -1.27884
O               1.73195            -4.18140            -0.00752
O              -1.73192            -4.18140            -0.00774
O               2.82523             1.91854            -1.40505
O              -2.82525             1.91857            -1.40502
O              -0.00002             1.97380            -1.27950
O               4.20841             0.00003             0.05555
O              -4.20841             0.00001             0.05554
O               1.40344             0.00005            -0.01313
O              -1.40343            -0.00008            -0.01312
O              -0.00000            -2.05908             1.23358
O               2.87295            -1.95249             1.42067
O              -2.87293            -1.95254             1.42061
O               1.73192             4.18141            -0.00908
O              -1.73195             4.18140            -0.00896
O               2.87292             1.95302             1.41997
O              -0.00000             2.05944             1.23289
O              -2.87294             1.95297             1.42001
O               4.42631             0.00054             3.03520
O              -4.42632             0.00044             3.03518
O               1.51459             0.00051             2.79181
O              -1.51461             0.00046             2.79182
Nb              0.00001            -0.00028            -1.68352
Nb              3.27825            -0.00030            -1.61135
Nb             -3.27824            -0.00026            -1.61136
Nb              1.64023            -2.42236             0.04297
Nb             -1.64020            -2.42237             0.04290
Nb              1.64023             2.42239             0.04208
Nb             -1.64026             2.42238             0.04214
Nb              3.15710             0.00032             1.80831
Nb             -3.15711             0.00026             1.80829
Fe             -0.00001             0.00034             1.63612
38
Fe III/6 pbe0/def2-tzvp pos. B  -3884.83226362
O               2.96959            -4.42906             0.00000
O              -2.89404            -4.47482             0.00000
O               0.03857            -4.21261             0.00000
O               1.44029            -2.80858             1.93074
O              -1.38555            -2.82767             1.92817
O               0.02725            -1.66086             4.15743
O               1.44029            -2.80858            -1.93074
O              -1.38555            -2.82767            -1.92817
O               2.78471            -1.43038             0.00000
O               0.02528            -1.41789             0.00000
O              -2.75456            -1.49081             0.00000
O               0.02725            -1.66086            -4.15743
O               1.24173             0.03669             1.95922
O              -1.29288             0.01858             1.97200
O               1.24173             0.03669            -1.95922
O              -0.10014             1.79594             4.15194
O              -1.29288             0.01858            -1.97200
O               2.75359             1.56012             0.00000
O              -0.03101             1.35070             0.00000
O              -2.95450             1.41451             0.00000
O               1.35291             2.90471             1.90280
O              -1.50529             2.88651             1.92159
O              -0.10014             1.79594            -4.15194
O               1.35291             2.90471            -1.90280
O              -1.50529             2.88651            -1.92159
O               2.85000             4.64360             0.00000
O              -0.02370             4.40774             0.00000
O              -3.11084             4.67552             0.00000
Nb              1.69256             0.08811             0.00000
Nb             -1.76174             0.10254             0.00000
Nb              1.71001            -3.20261             0.00000
Nb             -1.65928            -3.22367             0.00000
Nb              0.02056            -1.60069             2.40149
Nb              0.02056            -1.60069            -2.40149
Nb             -0.12453             1.76751             2.38413
Nb             -0.12453             1.76751            -2.38413
Nb              1.55031             3.44493             0.00000
Fe             -1.84456             3.47856             0.00000
38
Fe III/6 pbe0/def2-tzvp pos. C -3884.83275469
O               4.47886            -0.00249            -2.93707
O              -4.57963             0.09619            -2.94636
O               1.47530             0.00319            -2.76323
O              -1.51473             0.05032            -2.79958
O               2.82823            -1.91851            -1.40813
O              -2.86511            -1.83113            -1.42037
O              -0.01122            -1.93653            -1.26495
O               1.66481            -4.15113             0.00385
O              -1.79134            -4.10385            -0.00551
O               2.85934             1.92136            -1.40305
O              -2.93595             1.95850            -1.45654
O               0.05769             1.98283            -1.28691
O               4.23762            -0.01236            -0.00067
O              -4.31901             0.02423             0.00074
O               1.40800             0.00996            -0.00014
O              -1.35897             0.00300             0.00006
O              -0.01135            -1.93708             1.26419
O               2.82926            -1.91732             1.40820
O              -2.86435            -1.83380             1.41886
O               1.74847             4.18528            -0.00169
O              -1.75503             4.32587             0.00353
O               2.85967             1.92236             1.40199
O               0.05799             1.98249             1.28712
O              -2.93561             1.95611             1.45979
O               4.48043            -0.00032             2.93556
O              -4.57816             0.09162             2.94813
O               1.47628             0.00328             2.76264
O              -1.51358             0.04759             2.79996
Nb             -0.05342             0.08028            -1.69189
Nb              3.24363             0.00580            -1.68739
Nb             -3.34050             0.15410            -1.68813
Nb              1.60430            -2.39334             0.00107
Nb             -1.71908            -2.33706            -0.00175
Nb              1.62067             2.43432            -0.00087
Nb              3.24460             0.00747             1.68645
Nb             -3.33964             0.15124             1.68938
Nb             -0.05270             0.07998             1.69171
Fe             -1.72869             2.58261             0.00210
38
Mn II/6 pbe0/def2-tzvp pos. A  -3772.27832155
O              -4.50020            -0.00021            -2.90102
O               4.50020             0.00006            -2.90102
O              -1.45943            -0.00013            -2.78739
O               1.45943            -0.00003            -2.78739
O              -2.81515             1.92300            -1.43246
O               2.81512             1.92315            -1.43233
O               0.00001             1.98477            -1.27416
O              -1.82170             4.19331            -0.04977
O               1.82172             4.19333            -0.04915
O              -2.81516            -1.92325            -1.43224
O               2.81519            -1.92309            -1.43238
O              -0.00002            -1.98488            -1.27408
O              -4.23720            -0.00002             0.00779
O               4.23720             0.00003             0.00779
O              -1.44420            -0.00006            -0.03365
O               1.44420            -0.00007            -0.03365
O              -0.00006             2.22111             1.21420
O              -2.89792             1.95359             1.40303
O               2.89786             1.95346             1.40319
O              -1.82175            -4.19330            -0.04894
O               1.82173            -4.19327            -0.04957
O              -2.89791            -1.95340             1.40331
O               0.00006            -2.22118             1.21432
O               2.89796            -1.95353             1.40315
O              -4.56211             0.00021             2.95919
O               4.56211             0.00001             2.95919
O              -1.69306             0.00015             2.93849
O               1.69306            -0.00002             2.93849
Nb              0.00000            -0.00008            -1.65479
Nb             -3.26502            -0.00016            -1.61465
Nb              3.26502             0.00001            -1.61465
Nb             -1.64695             2.43253             0.04274
Nb              1.64692             2.43254             0.04293
Nb             -1.64692            -2.43250             0.04311
Nb              1.64695            -2.43249             0.04291
Nb             -3.18839             0.00013             1.83063
Nb              3.18839            -0.00002             1.83063
Mn              0.00000             0.00014             1.74533
38
Mn II/6 pbe0/def2-tzvp pos. B -3772.20230918
O               2.95482            -4.45871             0.00000
O              -2.90928            -4.49046             0.00000
O               0.02378            -4.24558             0.00000
O               1.42296            -2.84586             1.93599
O              -1.39850            -2.84788             1.93300
O               0.02157            -1.68589             4.15319
O               1.42296            -2.84586            -1.93599
O              -1.39850            -2.84788            -1.93300
O               2.77395            -1.47213             0.00000
O               0.01981            -1.47064             0.00000
O              -2.75177            -1.52317             0.00000
O               0.02157            -1.68589            -4.15319
O               1.24097            -0.00737             1.95372
O              -1.30541             0.01440             1.97170
O               1.24097            -0.00737            -1.95372
O              -0.06843             1.77469             4.14209
O              -1.30541             0.01440            -1.97170
O               2.79139             1.48879             0.00000
O              -0.04607             1.32207             0.00000
O              -3.10107             1.28567             0.00000
O               1.37282             2.87871             1.88002
O              -1.49622             2.92125             1.98070
O              -0.06843             1.77469            -4.14209
O               1.37282             2.87871            -1.88002
O              -1.49622             2.92125            -1.98070
O               3.03979             4.52771             0.00000
O               0.18237             4.58195             0.00000
O              -3.25734             5.03487             0.00000
Nb              1.68443             0.06182             0.00000
Nb             -1.79828             0.11097             0.00000
Nb              1.69222            -3.22614             0.00000
Nb             -1.66802            -3.23630             0.00000
Nb              0.01255            -1.61491             2.39303
Nb              0.01255            -1.61491            -2.39303
Nb             -0.14303             1.77937             2.36593
Nb             -0.14303             1.77937            -2.36593
Nb              1.61845             3.46218             0.00000
Mn             -1.85521             3.78254             0.00000
38
Mn II/6 pbe0/def2-tzvp pos. C  -3772.20301962
O              -4.49513             0.03138             2.94477
O               4.60593            -0.11076             2.95748
O              -1.49836            -0.00393             2.75336
O               1.51040             0.04181             2.79255
O              -2.88368            -1.89902             1.39819
O               2.79011            -1.90126             1.42492
O              -0.05284            -1.94276             1.26124
O              -1.75603            -4.13477            -0.03491
O               1.69095            -4.15606             0.02342
O              -2.88978             1.95011             1.40122
O               3.12150             1.89914             1.56161
O              -0.12917             1.98491             1.33645
O              -4.26111             0.02127            -0.00022
O               4.31493            -0.10407            -0.00070
O              -1.44299             0.03311             0.00039
O               1.32128            -0.01140             0.00299
O              -0.04869            -1.93666            -1.26685
O              -2.88338            -1.88339            -1.41518
O               2.78675            -1.90934            -1.41932
O              -1.69774             4.21105             0.01683
O               2.02448             4.67542            -0.00848
O              -2.88849             1.96370            -1.38910
O              -0.12379             1.99117            -1.31906
O               3.13090             1.89253            -1.57231
O              -4.49763             0.05750            -2.94386
O               4.60392            -0.12999            -2.96068
O              -1.49694             0.01683            -2.75156
O               1.50984             0.04400            -2.78883
Nb              0.04823             0.10305             1.67898
Nb             -3.25739             0.03785             1.68828
Nb              3.36468             0.08215             1.70539
Nb             -1.65912            -2.37327            -0.01261
Nb              1.64491            -2.37971             0.00669
Nb             -1.60760             2.44926             0.00962
Nb             -3.25936             0.05517            -1.68783
Nb              3.36518             0.07305            -1.70806
Nb              0.04795             0.11010            -1.67478
Mn              2.03567             2.80051            -0.01071
38
Mn III/5 pbe0/def2-tzvp pos. A   -3772.16982653
O               4.54103            -0.02085            -2.85889
O              -4.54436             0.02079            -2.85471
O               1.48933            -0.00610            -2.79693
O              -1.49255             0.00599            -2.79729
O               2.82947            -1.93922            -1.40384
O              -2.83827            -1.91961            -1.41884
O               0.00096            -1.96038            -1.26013
O               1.69136            -4.14143             0.07614
O              -1.69633            -4.14037            -0.00511
O               2.83611             1.91918            -1.42064
O              -2.83147             1.93943            -1.40214
O              -0.00248             1.96027            -1.26018
O               4.22182            -0.00161             0.04142
O              -4.22225             0.00166             0.04554
O               1.43374             0.00122            -0.05496
O              -1.43687            -0.00159            -0.05757
O              -0.00333            -1.92365             1.28073
O               2.90019            -1.94046             1.42335
O              -2.89763            -1.95764             1.40921
O               1.69587             4.14022            -0.00602
O              -1.69155             4.14157             0.07655
O               2.89893             1.95786             1.40729
O               0.00356             1.92372             1.28065
O              -2.89878             1.94045             1.42507
O               4.47053             0.01647             3.05317
O              -4.46333            -0.01621             3.05810
O               1.57357             0.00697             2.80052
O              -1.56611            -0.00686             2.79744
Nb             -0.00185            -0.00005            -1.71894
Nb              3.29113            -0.01381            -1.60778
Nb             -3.29284             0.01373            -1.60499
Nb              1.65418            -2.38116             0.06040
Nb             -1.65803            -2.38023             0.02883
Nb              1.65772             2.38012             0.02838
Nb             -1.65433             2.38130             0.06068
Nb              3.18129             0.01217             1.84222
Nb             -3.17829            -0.01200             1.84304
Mn              0.00130            -0.00007             1.56687
38
Mn III/5 pbe0/def2-tzvp pos. B -3772.12900431
O               3.07036            -4.32888             0.00000
O              -2.78024            -4.57104             0.00000
O               0.14100            -4.20389             0.00000
O               1.49319            -2.74537             1.92730
O              -1.32638            -2.86291             1.92705
O               0.03979            -1.64532             4.15630
O               1.49319            -2.74537            -1.92730
O              -1.32638            -2.86291            -1.92705
O               2.80471            -1.33287             0.00000
O               0.03942            -1.39909             0.00000
O              -2.73328            -1.58904             0.00000
O               0.03979            -1.64532            -4.15630
O               1.20926             0.08742             1.95169
O              -1.31582             0.00182             1.97292
O               1.20926             0.08742            -1.95169
O              -0.12754             1.80194             4.15324
O              -1.31582             0.00182            -1.97292
O               2.70661             1.61455             0.00000
O              -0.13927             1.41881             0.00000
O              -3.07516             1.25882             0.00000
O               1.29137             2.94150             1.90037
O              -1.57529             2.89569             1.95374
O              -0.12754             1.80194            -4.15324
O               1.29137             2.94150            -1.90037
O              -1.57529             2.89569            -1.95374
O               2.85328             4.67883             0.00000
O              -0.01119             4.50291             0.00000
O              -3.13171             4.45326             0.00000
Nb              1.66313             0.13692             0.00000
Nb             -1.79826             0.04261             0.00000
Nb              1.77482            -3.14160             0.00000
Nb             -1.59218            -3.27656             0.00000
Nb              0.03146            -1.58530             2.40099
Nb              0.03146            -1.58530            -2.40099
Nb             -0.16856             1.78787             2.38628
Nb             -0.16856             1.78787            -2.38628
Nb              1.51992             3.51267             0.00000
Mn             -1.83985             3.34156             0.00000
38
Mn III/5 pbe0/def2-tzvp pos. C -3772.13323901
O              -4.49656             0.00373            -2.93007
O               4.61278            -0.04341            -2.96691
O              -1.49197            -0.01732            -2.77146
O               1.51223            -0.07723            -2.80115
O              -2.82482             1.90711            -1.40445
O               2.84431             1.81597            -1.43173
O               0.02008             1.88806            -1.25777
O              -1.64403             4.11755             0.02747
O               1.78802             4.09574            -0.04172
O              -2.89303            -1.93048            -1.39740
O               3.01342            -1.95923            -1.52268
O              -0.11605            -2.01416            -1.31994
O              -4.24288             0.01551             0.00622
O               4.33614            -0.00189            -0.00600
O              -1.40663            -0.03586             0.00064
O               1.37957            -0.15152            -0.00385
O               0.02896             1.88959             1.25121
O              -2.81899             1.89530             1.42028
O               2.84848             1.84068             1.40575
O              -1.77641            -4.21326            -0.02035
O               1.87533            -4.10401             0.04696
O              -2.88439            -1.94156             1.39754
O              -0.10465            -2.01348             1.30750
O               3.03465            -1.93148             1.54822
O              -4.48591            -0.01632             2.94207
O               4.62978             0.00871             2.95772
O              -1.48016            -0.02670             2.77240
O               1.52095            -0.05586             2.79370
Nb              0.04076            -0.11795            -1.70942
Nb             -3.25673            -0.01753            -1.68534
Nb              3.37494            -0.15330            -1.70910
Nb             -1.60424             2.35932             0.00896
Nb              1.71110             2.33442            -0.01727
Nb             -1.64034            -2.45917            -0.00730
Nb             -3.25055            -0.03160             1.69280
Nb              3.38734            -0.12333             1.70647
Nb              0.04856            -0.11444             1.70442
Mn              1.76153            -2.40396             0.02219
38
Ni II/3 pbe0/def2-tzvp pos. A -4129.53510976
O              -0.07977             2.83344             4.52799
O              -0.07977             2.83344            -4.52799
O              -0.08188             2.76240             1.47196
O              -0.08188             2.76240            -1.47196
O               1.87916             1.44671             2.81576
O               1.87916             1.44671            -2.81576
O               1.93683             1.31349             0.00000
O               4.18680             0.12616             1.75157
O               4.18680             0.12616            -1.75157
O              -1.96479             1.34131             2.81486
O              -1.96479             1.34131            -2.81486
O              -2.01470             1.20110             0.00000
O              -0.00142            -0.06778             4.21710
O              -0.00142            -0.06778            -4.21710
O              -0.00365             0.00530             1.43168
O              -0.00365             0.00530            -1.43168
O               2.18378            -1.18439             0.00000
O               2.00021            -1.38315             2.88306
O               2.00021            -1.38315            -2.88306
O              -4.19566            -0.10688             1.75029
O              -4.19566            -0.10688            -1.75029
O              -1.92894            -1.49121             2.88350
O              -2.11674            -1.30370             0.00000
O              -1.92894            -1.49121            -2.88350
O               0.07556            -3.06850             4.43421
O               0.07556            -3.06850            -4.43421
O               0.07726            -2.86850             1.56140
O               0.07726            -2.86850            -1.56140
Nb             -0.04959             1.65262             0.00000
Nb             -0.04693             1.56697             3.27564
Nb             -0.04693             1.56697            -3.27564
Nb              2.42435            -0.00731             1.63544
Nb              2.42435            -0.00731            -1.63544
Nb             -2.42817            -0.14132             1.63516
Nb             -2.42817            -0.14132            -1.63516
Nb              0.04725            -1.87218             3.11582
Nb              0.04725            -1.87218            -3.11582
Ni              0.04097            -1.57424             0.00000
38
Ni II/3 pbe0/def2-tzvp pos. B -4129.44742347
O               4.47121            -0.00056            -2.99641
O              -4.45324             0.00112            -3.17272
O               1.50254            -0.00021            -2.77898
O              -1.44133             0.00091            -2.79800
O               2.87459            -1.93839            -1.43119
O              -2.83329            -1.85363            -1.39127
O               0.04013            -1.95034            -1.22315
O               1.70107            -4.14010             0.00773
O              -1.81961            -4.04414             0.20366
O               2.87558             1.93753            -1.43078
O              -2.83318             1.85429            -1.38964
O               0.04196             1.95082            -1.22365
O               4.32009            -0.00096            -0.07122
O              -4.61892            -0.00002            -0.32546
O               1.54400            -0.00033            -0.02358
O              -1.21433             0.00089             0.06411
O               0.02817            -1.95337             1.34186
O               2.92376            -1.93080             1.37875
O              -2.95283            -1.74613             1.45528
O               1.70290             4.13986             0.00860
O              -1.81590             4.04503             0.20209
O               2.92467             1.92949             1.37898
O               0.02931             1.95333             1.34187
O              -2.95154             1.75094             1.45871
O               4.61710            -0.00112             2.85192
O              -5.33165            -0.00166             3.01915
O               1.65517            -0.00044             2.74548
O              -1.02967             0.00053             3.30415
Nb             -0.02358             0.00067            -1.67248
Nb              3.25636            -0.00047            -1.71428
Nb             -3.43674             0.00062            -1.71598
Nb              1.65075            -2.37780            -0.00470
Nb             -1.77493            -2.26120             0.18339
Nb              1.65177             2.37762            -0.00437
Nb             -1.77444             2.26193             0.18494
Nb              3.33940            -0.00070             1.63175
Nb             -0.01832            -0.00008             1.87675
Ni             -4.19055            -0.00158             1.66372
38
Ni II/3 pbe0/def2-tzvp pos. C -4129.4496219
O              -4.49152            -1.05139             2.77206
O               4.62748            -1.77431             2.80620
O              -1.50571            -1.09145             2.56755
O               1.49774            -1.10273             2.68710
O              -2.91497            -2.28937             0.59949
O               2.75228            -2.45308             0.70310
O              -0.08036            -2.35077             0.46989
O              -1.79574            -3.84836            -1.56122
O               1.67471            -3.91869            -1.52094
O              -2.84978             1.28193             2.05846
O               3.51953             0.78708             2.81634
O              -0.12323             1.24667             2.05874
O              -4.24019             0.04379             0.03962
O               4.25748            -0.12518             0.26026
O              -1.42053             0.00250             0.04630
O               1.30208            -0.12291             0.04360
O              -0.04796            -1.38373            -1.87672
O              -2.87529            -1.20884            -1.98784
O               2.83841            -1.27956            -1.87813
O              -1.50503             3.85442             1.65287
O               1.32959             5.27580            -0.54331
O              -2.79824             2.34277            -0.50988
O              -0.03561             2.28060            -0.45307
O               2.94541             2.31004            -0.60167
O              -4.45629             1.19908            -2.65641
O               4.65006             0.93286            -2.43734
O              -1.45634             1.02108            -2.52306
O               1.55640             0.99186            -2.49813
Nb              0.06552            -0.59509             1.63056
Nb             -3.24279            -0.59761             1.61253
Nb              3.43870            -0.77998             1.93676
Nb             -1.67750            -2.22891            -0.87298
Nb              1.65541            -2.29762            -0.78101
Nb             -1.51987             2.22584             0.97342
Nb             -3.22431             0.69406            -1.50013
Nb              3.34241             0.61266            -1.28612
Nb              0.07281             0.61927            -1.50388
Ni              1.55407             3.58076            -0.34791
38
Ti(IV)/1 PBE0/def2-tzvp pos. A -3470.68267149
O               4.53787            -0.00954            -2.83946
O               4.21729            -0.00019             0.07889
O               2.83748            -1.91973            -1.36544
O               4.41943             0.00971             3.03923
O               1.71071            -4.16684             0.05587
O               2.85270            -1.93034             1.45925
O               2.83869             1.90942            -1.37403
O               1.49837            -0.00423            -2.74417
O               2.85204             1.94062             1.44994
O               1.38348            -0.00012             0.01610
O               0.00114            -1.97013            -1.24869
O               1.44419             0.00438             2.75288
O               1.71042             4.16660             0.01260
O              -0.00168            -1.97618             1.27315
O              -1.71033            -4.16661             0.01418
O              -0.00108             1.96934            -1.25018
O              -1.49825             0.00224            -2.74431
O               0.00164             1.97710             1.27158
O              -1.38346            -0.00010             0.01600
O              -2.83900            -1.91017            -1.37323
O              -1.44431            -0.00242             2.75276
O              -2.85170            -1.93986             1.45076
O              -2.83699             1.91893            -1.36653
O              -1.71085             4.16688             0.05402
O              -4.53777             0.00870            -2.83967
O              -2.85317             1.93112             1.45814
O              -4.21730             0.00015             0.07868
O              -4.41955            -0.00879             3.03902
Nb              0.00000             0.00001            -1.67166
Ti             -0.00001            -0.00026             1.67247
Nb              3.28299            -0.00660            -1.61442
Nb              3.20030             0.00684             1.78031
Nb              1.64353            -2.41521             0.06386
Nb              1.64348             2.41535             0.04764
Nb             -1.64346            -2.41530             0.04805
Nb             -1.64353             2.41530             0.06328
Nb             -3.28294             0.00613            -1.61458
Nb             -3.20038            -0.00637             1.78014
38
Ti(IV)/1 PBE0/def2-tzvp pos. B -3470.6671645
O              -3.04684            -4.32190             0.00000
O               2.80776            -4.51835             0.00000
O              -0.11172            -4.16260             0.00000
O              -1.47802            -2.72077             1.92133
O               1.34781            -2.81276             1.91992
O              -0.03291            -1.61701             4.15944
O              -1.47802            -2.72077            -1.92133
O               1.34781            -2.81276            -1.91992
O              -2.78787            -1.31454             0.00000
O              -0.01762            -1.32986             0.00000
O               2.75426            -1.50593             0.00000
O              -0.03291            -1.61701            -4.15944
O              -1.21572             0.12160             1.96179
O               1.31014             0.03281             1.96917
O              -1.21572             0.12160            -1.96179
O               0.14912             1.81883             4.16079
O               1.31014             0.03281            -1.96917
O              -2.67593             1.68572             0.00000
O               0.08460             1.41684             0.00000
O               2.89723             1.46692             0.00000
O              -1.26252             2.98092             1.91353
O               1.56910             2.88255             1.90257
O               0.14912             1.81883            -4.16079
O              -1.26252             2.98092            -1.91353
O               1.56910             2.88255            -1.90257
O              -2.66002             4.76143             0.00000
O               0.21990             4.33249             0.00000
O               3.11379             4.45477             0.00000
Nb             -1.66781             0.16506             0.00000
Nb              1.76185             0.06231             0.00000
Nb             -1.76657            -3.12948             0.00000
Nb              1.61216            -3.24079             0.00000
Nb             -0.02734            -1.56540             2.40972
Nb             -0.02734            -1.56540            -2.40972
Nb              0.14987             1.77849             2.40442
Nb              0.14987             1.77849            -2.40442
Nb             -1.46200             3.47806             0.00000
Ti              1.88900             3.32208             0.00000
38
Ti(IV)/1 PBE0/def2-tzvp pos. C -3470.66791484
O               4.47032            -0.05826            -2.92954
O               4.46903            -0.05703             2.93075
O               4.21198            -0.05794             0.00054
O               2.85952             1.89334            -1.40651
O               2.85894             1.89421             1.40656
O               1.80621             4.18005            -0.00314
O               2.76109            -1.93546            -1.41005
O               2.76071            -1.93492             1.41072
O               1.45625             0.01189            -2.77068
O               1.36069             0.01379             0.00015
O               1.45545             0.01173             2.77104
O               1.55333            -4.14651             0.00072
O               0.03243             2.01333            -1.26545
O               0.03242             2.01291             1.26611
O              -0.08575            -1.90274            -1.26397
O              -1.62910             4.18119             0.00429
O              -0.08632            -1.90319             1.26328
O              -1.53390             0.10738            -2.79150
O              -1.39268             0.07883            -0.00013
O              -1.53471             0.10540             2.79119
O              -2.84298             2.04320            -1.40255
O              -2.84368             2.04136             1.40432
O              -1.89470            -4.03321            -0.00215
O              -2.93531            -1.74127            -1.41787
O              -2.93589            -1.74288             1.41600
O              -4.57296             0.24569            -2.93676
O              -4.32163             0.16593            -0.00046
O              -4.57444             0.24224             2.93580
Nb             -0.05673             0.08610            -1.70494
Nb             -0.05728             0.08566             1.70492
Nb              3.23602            -0.02831            -1.68953
Nb              3.23527            -0.02735             1.69021
Nb              1.65978             2.43578            -0.00061
Nb              1.54143            -2.39485             0.00038
Ti             -1.63092             2.51230             0.00172
Nb             -1.78608            -2.28009            -0.00109
Nb             -3.34130             0.21988            -1.68680
Nb             -3.34219             0.21774             1.68640
38
V III/3 pbe0/def2-tzvp pos. A -3565.2317613
O               0.00000             4.54580             2.83453
O               0.00000             4.41990            -3.06975
O               0.00000             4.20962            -0.06706
O               1.91863             2.82417             1.39592
O               1.95862             2.87664            -1.42543
O               4.18426             1.72786            -0.00065
O              -1.91863             2.82417             1.39592
O              -1.95862             2.87664            -1.42543
O               0.00000             1.48910             2.77079
O               0.00000             1.40325            -0.00173
O               0.00000             1.51817            -2.78396
O              -4.18426             1.72786            -0.00065
O               1.96698             0.00000             1.26360
O               2.04267             0.00000            -1.25437
O              -1.96698             0.00000             1.26360
O               4.18426            -1.72786            -0.00065
O              -2.04267             0.00000            -1.25437
O               0.00000            -1.48910             2.77079
O               0.00000            -1.40325            -0.00173
O               0.00000            -1.51817            -2.78396
O               1.91863            -2.82417             1.39592
O               1.95862            -2.87664            -1.42543
O              -4.18426            -1.72786            -0.00065
O              -1.91863            -2.82417             1.39592
O              -1.95862            -2.87664            -1.42543
O               0.00000            -4.54580             2.83453
O               0.00000            -4.20962            -0.06706
O               0.00000            -4.41990            -3.06975
Nb              0.00000             0.00000             1.69311
Nb              0.00000             3.28963             1.59392
Nb              0.00000             3.15115            -1.83876
Nb              2.42584             1.64635            -0.05101
Nb             -2.42584             1.64635            -0.05101
Nb              2.42584            -1.64635            -0.05101
Nb             -2.42584            -1.64635            -0.05101
Nb              0.00000            -3.28963             1.59392
Nb              0.00000            -3.15115            -1.83876
V               0.00000             0.00000            -1.52531
38
V III/3 pbe0/def2-tzvp pos. B -3565.18731152
O               3.09775            -4.30186            -0.00000
O              -2.86473            -4.60094             0.00000
O               0.20343            -4.18251            -0.00000
O               1.55939            -2.66268             1.92800
O              -1.28878            -2.83607             1.97842
O               0.06775            -1.61044             4.17776
O               1.55939            -2.66268            -1.92800
O              -1.28878            -2.83607            -1.97842
O               2.82903            -1.25880            -0.00000
O               0.03176            -1.30946             0.00000
O              -2.76150            -1.49551             0.00000
O               0.06775            -1.61044            -4.17776
O               1.22686             0.15866             1.95862
O              -1.28762             0.04029             1.98340
O               1.22686             0.15866            -1.95862
O              -0.15103             1.84348             4.16295
O              -1.28762             0.04029            -1.98340
O               2.68410             1.72107            -0.00000
O              -0.08144             1.45800             0.00000
O              -2.87244             1.46244            -0.00000
O               1.27431             2.99798             1.92384
O              -1.56247             2.88278             1.89037
O              -0.15103             1.84348            -4.16295
O               1.27431             2.99798            -1.92384
O              -1.56247             2.88278            -1.89037
O               2.59962             4.80478             0.00000
O              -0.26154             4.31060            -0.00000
O              -3.11811             4.35351            -0.00000
Nb              1.68414             0.18130             0.00000
Nb             -1.74005             0.03421            -0.00000
Nb              1.76788            -3.14112             0.00000
Nb             -1.67403            -3.29631             0.00000
Nb              0.03510            -1.58512             2.41357
Nb              0.03510            -1.58512            -2.41357
Nb             -0.14330             1.78236             2.39685
Nb             -0.14330             1.78236            -2.39685
Nb              1.42212             3.48821            -0.00000
V              -1.92426             3.26915             0.00000
38
V III/3 pbe0/def2-tzvp pos. C -3565.18085144
O               0.05852            -4.51720             2.93970
O               0.05852            -4.51720            -2.93970
O               0.05275            -4.19364             0.00000
O              -1.95200            -2.81231             1.43188
O              -1.95200            -2.81231            -1.43188
O              -4.21125            -1.75929             0.00000
O               1.99091            -2.72249             1.43442
O               1.99091            -2.72249            -1.43442
O              -0.01084            -1.43451             2.78605
O              -0.00281            -1.34553             0.00000
O              -0.01084            -1.43451            -2.78605
O               4.17976            -1.53425             0.00000
O              -2.00455             0.00816             1.25877
O              -2.00455             0.00816            -1.25877
O               1.91712             0.11829             1.26123
O              -4.09961             1.57324             0.00000
O               1.91712             0.11829            -1.26123
O              -0.08950             1.53782             2.79682
O              -0.07754             1.43338             0.00000
O              -0.08950             1.53782            -2.79682
O              -2.03188             2.84475             1.37949
O              -2.03188             2.84475            -1.37949
O               4.04685             1.93402             0.00000
O               1.74942             2.95291             1.41902
O               1.74942             2.95291            -1.41902
O              -0.27730             4.56720             2.93861
O              -0.14119             4.34796             0.00000
O              -0.27730             4.56720            -2.93861
Nb             -0.06673             0.05396             1.70350
Nb             -0.06673             0.05396            -1.70350
Nb              0.02872            -3.25822             1.70426
Nb              0.02872            -3.25822            -1.70426
Nb             -2.44768            -1.67311             0.00000
Nb              2.41329            -1.56292             0.00000
Nb              2.28479             1.80309             0.00000
Nb             -0.23760             3.33490             1.67336
Nb             -0.23760             3.33490            -1.67336
V              -2.48872             1.55258             0.00000
38
V IV/2 pbe0/def2-tzvp pos. A -3565.131371
O               0.00000             4.55908             2.80719
O               0.00000             4.36800            -3.09196
O               0.00000             4.20618            -0.10375
O               1.92488             2.85268             1.36863
O               1.93804             2.83889            -1.46623
O               4.15382             1.69041            -0.04854
O              -1.92488             2.85268             1.36863
O              -1.93804             2.83889            -1.46623
O               0.00000             1.50703             2.74114
O               0.00000             1.40595            -0.00308
O               0.00000             1.41183            -2.74461
O              -4.15382             1.69041            -0.04854
O               1.96482             0.00000             1.24713
O               1.89926             0.00000            -1.26752
O              -1.96482             0.00000             1.24713
O               4.15382            -1.69041            -0.04854
O              -1.89926             0.00000            -1.26752
O               0.00000            -1.50703             2.74114
O               0.00000            -1.40595            -0.00308
O               0.00000            -1.41183            -2.74461
O               1.92488            -2.85268             1.36863
O               1.93804            -2.83889            -1.46623
O              -4.15382            -1.69041            -0.04854
O              -1.92488            -2.85268             1.36863
O              -1.93804            -2.83889            -1.46623
O               0.00000            -4.55908             2.80719
O               0.00000            -4.20618            -0.10375
O               0.00000            -4.36800            -3.09196
Nb              0.00000             0.00000             1.68449
Nb              0.00000             3.29654             1.58970
Nb              0.00000             3.16347            -1.81592
Nb              2.40197             1.65159            -0.04835
Nb             -2.40197             1.65159            -0.04835
Nb              2.40197            -1.65159            -0.04835
Nb             -2.40197            -1.65159            -0.04835
Nb              0.00000            -3.29654             1.58970
Nb              0.00000            -3.16347            -1.81592
V               0.00000             0.00000            -1.60391
38
V IV/2 pbe0/def2-tzvp pos. B -3565.14031241
O               3.05958            -4.31020             0.00000
O              -2.79500            -4.51777             0.00000
O               0.12347            -4.15741             0.00000
O               1.48584            -2.71436             1.92147
O              -1.33947            -2.81127             1.91987
O               0.03665            -1.60952             4.16057
O               1.48584            -2.71436            -1.92147
O              -1.33947            -2.81127            -1.91987
O               2.79366            -1.30594             0.00000
O               0.01726            -1.32804             0.00000
O              -2.75100            -1.50313             0.00000
O               0.03665            -1.60952            -4.16057
O               1.21755             0.12520             1.96161
O              -1.30681             0.02887             1.96911
O               1.21755             0.12520            -1.96161
O              -0.16991             1.83329             4.15708
O              -1.30681             0.02887            -1.96911
O               2.68000             1.69579             0.00000
O              -0.07875             1.41462             0.00000
O              -2.87972             1.47969             0.00000
O               1.27162             2.97579             1.91704
O              -1.56489             2.88423             1.88068
O              -0.16991             1.83329            -4.15708
O               1.27162             2.97579            -1.91704
O              -1.56489             2.88423            -1.88068
O               2.59949             4.79919             0.00000
O              -0.25886             4.30499             0.00000
O              -3.11872             4.38518             0.00000
Nb              1.67496             0.17926             0.00000
Nb             -1.75408             0.06135             0.00000
Nb              1.77696            -3.11913             0.00000
Nb             -1.60076            -3.23750             0.00000
Nb              0.03366            -1.55857             2.40968
Nb              0.03366            -1.55857            -2.40968
Nb             -0.15610             1.78879             2.39860
Nb             -0.15610             1.78879            -2.39860
Nb              1.42311             3.49221             0.00000
V              -1.93664             3.29786             0.00000
38
V IV/2 pbe0/def2-tzvp pos. C -3565.14011884
O               0.07453            -4.46212             2.92867
O               0.07453            -4.46212            -2.92867
O               0.07303            -4.20694             0.00000
O              -1.88543            -2.85940             1.40745
O              -1.88543            -2.85940            -1.40745
O              -4.17528            -1.79656             0.00000
O               1.94772            -2.74816             1.41072
O               1.94772            -2.74816            -1.41072
O              -0.00571            -1.45224             2.77365
O              -0.00527            -1.36410             0.00000
O              -0.00571            -1.45224            -2.77365
O               4.15323            -1.52534             0.00000
O              -2.00632            -0.03373             1.26570
O              -2.00632            -0.03373            -1.26570
O               1.90442             0.09885             1.26298
O              -4.10881             1.52455             0.00000
O               1.90442             0.09885            -1.26298
O              -0.10881             1.53286             2.79913
O              -0.09224             1.38777             0.00000
O              -0.10881             1.53286            -2.79913
O              -2.05043             2.81865             1.37261
O              -2.05043             2.81865            -1.37261
O               4.02083             1.93683             0.00000
O               1.71571             2.94748             1.41892
O               1.71571             2.94748            -1.41892
O              -0.32542             4.57162             2.93604
O              -0.17019             4.34208             0.00000
O              -0.32542             4.57162            -2.93604
Nb             -0.07291             0.06454             1.71064
Nb             -0.07291             0.06454            -1.71064
Nb              0.04047            -3.22734             1.68818
Nb              0.04047            -3.22734            -1.68818
Nb             -2.42853            -1.66238             0.00000
Nb              2.40072            -1.52528             0.00000
Nb              2.26587             1.81861             0.00000
Nb             -0.26854             3.34547             1.67677
Nb             -0.26854             3.34547            -1.67677
V              -2.50531             1.53581             0.00000
38
V V/1 pbe0/def2-tzvp pos. A  -3565.01000104
O               0.00000             4.53038             2.86245
O               0.00000             4.42766            -3.02190
O               0.00000             4.25544            -0.07422
O               1.91150             2.86208             1.34147
O               1.90450             2.81381            -1.49792
O               4.13402             1.66509            -0.08424
O              -1.91150             2.86208             1.34147
O              -1.90450             2.81381            -1.49792
O               0.00000             1.51075             2.72596
O               0.00000             1.37814            -0.01842
O               0.00000             1.33827            -2.69949
O              -4.13402             1.66509            -0.08424
O               1.96485             0.00000             1.23320
O               1.86856             0.00000            -1.29185
O              -1.96485             0.00000             1.23320
O               4.13402            -1.66509            -0.08424
O              -1.86856             0.00000            -1.29185
O               0.00000            -1.51075             2.72596
O               0.00000            -1.37814            -0.01842
O               0.00000            -1.33827            -2.69949
O               1.91150            -2.86208             1.34147
O               1.90450            -2.81381            -1.49792
O              -4.13402            -1.66509            -0.08424
O              -1.91150            -2.86208             1.34147
O              -1.90450            -2.81381            -1.49792
O               0.00000            -4.53038             2.86245
O               0.00000            -4.25544            -0.07422
O               0.00000            -4.42766            -3.02190
Nb              0.00000             0.00000             1.66427
V               0.00000             0.00000            -1.70439
Nb              0.00000             3.28811             1.64067
Nb              0.00000             3.26333            -1.72449
Nb              2.38956             1.64346            -0.06043
Nb             -2.38956             1.64346            -0.06043
Nb              2.38956            -1.64346            -0.06043
Nb             -2.38956            -1.64346            -0.06043
Nb              0.00000            -3.28811             1.64067
Nb              0.00000            -3.26333            -1.72449
38
V V/1 pbe0/def2-tzvp pos. B -3565.01616903
O               3.05776            -4.31501             0.00000
O              -2.79138            -4.53686             0.00000
O               0.12456            -4.15168             0.00000
O               1.48831            -2.69646             1.91495
O              -1.33598            -2.81090             1.91444
O               0.03191            -1.59526             4.15817
O               1.48831            -2.69646            -1.91495
O              -1.33598            -2.81090            -1.91444
O               2.79132            -1.29289             0.00000
O               0.02792            -1.28783             0.00000
O              -2.75433            -1.51140             0.00000
O               0.03191            -1.59526            -4.15817
O               1.21507             0.15716             1.96701
O              -1.31149             0.03393             1.96442
O               1.21507             0.15716            -1.96701
O              -0.21889             1.83610             4.13079
O              -1.31149             0.03393            -1.96442
O               2.65553             1.72644             0.00000
O              -0.07487             1.42596             0.00000
O              -2.84052             1.50647             0.00000
O               1.21479             3.01465             1.90991
O              -1.58489             2.86958             1.79226
O              -0.21889             1.83610            -4.13079
O               1.21479             3.01465            -1.90991
O              -1.58489             2.86958            -1.79226
O               2.60518             4.77528             0.00000
O              -0.30810             4.26621             0.00000
O              -2.99651             4.34920             0.00000
Nb              1.66826             0.16517             0.00000
Nb             -1.76383             0.04699             0.00000
Nb              1.77862            -3.13019             0.00000
Nb             -1.61012            -3.25516             0.00000
Nb              0.02816            -1.56539             2.41344
Nb              0.02816            -1.56539            -2.41344
Nb             -0.14983             1.75557             2.38809
Nb             -0.14983             1.75557            -2.38809
Nb              1.48228             3.44317             0.00000
V              -1.81483             3.29405             0.00000
38
V V/1 pbe0/def2-tzvp pos. C -3565.02128841
O               0.06299            -4.46873             2.92437
O               0.06299            -4.46873            -2.92437
O               0.05862            -4.19711             0.00000
O              -1.88583            -2.82987             1.40896
O              -1.88583            -2.82987            -1.40896
O              -4.18165            -1.75534             0.00000
O               1.93475            -2.73696             1.41035
O               1.93475            -2.73696            -1.41035
O              -0.00924            -1.44474             2.77607
O               0.00321            -1.32263             0.00000
O              -0.00924            -1.44474            -2.77607
O               4.14961            -1.52364             0.00000
O              -1.99485             0.00625             1.23824
O              -1.99485             0.00625            -1.23824
O               1.90966             0.12509             1.26435
O              -4.03529             1.49335             0.00000
O               1.90966             0.12509            -1.26435
O              -0.12546             1.54561             2.78148
O              -0.07251             1.42304             0.00000
O              -0.12546             1.54561            -2.78148
O              -2.08821             2.71180             1.32872
O              -2.08821             2.71180            -1.32872
O               4.01929             1.92510             0.00000
O               1.72125             2.98630             1.41026
O               1.72125             2.98630            -1.41026
O              -0.33568             4.53421             2.91333
O              -0.27856             4.28281             0.00000
O              -0.33568             4.53421            -2.91333
Nb             -0.06657             0.05000             1.70809
Nb             -0.06657             0.05000            -1.70809
Nb              0.03332            -3.23556             1.69222
Nb              0.03332            -3.23556            -1.69222
Nb             -2.43959            -1.64997             0.00000
Nb              2.40376            -1.52872             0.00000
V              -2.45321             1.60686             0.00000
Nb              2.27834             1.80283             0.00000
Nb             -0.20884             3.30732             1.68153
Nb             -0.20884             3.30732            -1.68153
38
Zn II/1 pbe0/def2-tzvp pos. A -4400.58001165
O               0.00010             2.89517             4.51036
O               0.00010             2.89517            -4.51036
O               0.00015             2.80526             1.46634
O               0.00015             2.80526            -1.46634
O               1.92575             1.43896             2.81625
O               1.92575             1.43896            -2.81625
O               1.98010             1.29902             0.00000
O               4.18845             0.04934             1.75262
O               4.18845             0.04934            -1.75262
O              -1.92566             1.43913             2.81623
O              -1.92566             1.43913            -2.81623
O              -1.97986             1.29911             0.00000
O              -0.00003            -0.01266             4.22447
O              -0.00003            -0.01266            -4.22447
O               0.00029             0.05643             1.44237
O               0.00029             0.05643            -1.44237
O               2.15636            -1.20403             0.00000
O               1.95898            -1.39397             2.88755
O               1.95898            -1.39397            -2.88755
O              -4.18846             0.04973             1.75253
O              -4.18846             0.04973            -1.75253
O              -1.95918            -1.39383             2.88758
O              -2.15647            -1.20388             0.00000
O              -1.95918            -1.39383            -2.88758
O              -0.00015            -2.98835             4.48525
O              -0.00015            -2.98835            -4.48525
O              -0.00014            -2.86611             1.61164
O              -0.00014            -2.86611            -1.61164
Nb              0.00014             1.68074             0.00000
Nb              0.00005             1.61910             3.26467
Nb              0.00005             1.61910            -3.26467
Nb              2.42274            -0.03127             1.63406
Nb              2.42274            -0.03127            -1.63406
Nb             -2.42274            -0.03109             1.63406
Nb             -2.42274            -0.03109            -1.63406
Nb             -0.00011            -1.81589             3.14828
Nb             -0.00011            -1.81589            -3.14828
Zn             -0.00011            -1.68156             0.00000
38
Zn II/1 pbe0/def2-tzvp pos. B -4400.50989085
O              -4.47132             0.00005            -2.99758
O               4.44398            -0.00000            -3.17358
O              -1.49858             0.00004            -2.78288
O               1.44461             0.00002            -2.79075
O              -2.87259             1.93728            -1.43607
O               2.83413             1.85472            -1.38265
O              -0.03670             1.95124            -1.22368
O              -1.70483             4.14234             0.00337
O               1.78805             4.05876             0.16758
O              -2.87262            -1.93724            -1.43612
O               2.83409            -1.85471            -1.38267
O              -0.03674            -1.95122            -1.22371
O              -4.31702             0.00002            -0.07271
O               4.62351            -0.00002            -0.32729
O              -1.53829             0.00007            -0.02969
O               1.22659            -0.00003             0.06908
O              -0.03576             1.95690             1.33560
O              -2.92674             1.93071             1.37576
O               2.92225             1.79187             1.47532
O              -1.70488            -4.14234             0.00328
O               1.78801            -4.05876             0.16752
O              -2.92677            -1.93073             1.37572
O              -0.03580            -1.95694             1.33557
O               2.92221            -1.79189             1.47530
O              -4.61414            -0.00001             2.85223
O               5.27266            -0.00005             3.00100
O              -1.65045            -0.00003             2.74091
O               1.05157            -0.00006             3.27956
Nb              0.01953             0.00002            -1.67281
Nb             -3.25752             0.00003            -1.71598
Nb              3.43137             0.00000            -1.71732
Nb             -1.65633             2.38119            -0.00575
Nb              1.75448             2.28005             0.17015
Nb             -1.65637            -2.38119            -0.00579
Nb              1.75443            -2.28006             0.17012
Nb             -3.33810            -0.00001             1.63255
Nb              0.02092            -0.00003             1.86647
Zn              4.02545            -0.00002             1.64085
38
Zn II/1 pbe0/def2-tzvp pos. C -4400.51418297
O               4.57719             0.30886            -2.94427
O              -4.48677            -0.58224            -2.96971
O               1.58358             0.07544            -2.74968
O              -1.46845            -0.01422            -2.75084
O               3.09184            -1.72408            -1.40620
O              -2.54045            -2.12993            -1.42122
O               0.27897            -1.95163            -1.26976
O               2.11681            -4.03999            -0.00016
O              -1.26960            -4.29214             0.00003
O               2.87488             2.12423            -1.38588
O              -3.41972             1.63622            -1.54604
O               0.15291             1.97265            -1.36177
O               4.34351             0.26265            -0.00018
O              -4.20111            -0.51024             0.00017
O               1.52539             0.11135            -0.00005
O              -1.20542            -0.13332             0.00009
O               0.27910            -1.95167             1.26974
O               3.09200            -1.72413             1.40587
O              -2.54033            -2.12995             1.42141
O               1.44341             4.29464             0.00005
O              -3.20039             4.63659             0.00015
O               2.87505             2.12418             1.38573
O               0.15311             1.97258             1.36191
O              -3.41951             1.63620             1.54629
O               4.57749             0.30873             2.94388
O              -4.48650            -0.58223             2.97005
O               1.58387             0.07532             2.74960
O              -1.46820            -0.01429             2.75101
Nb              0.03224             0.10123            -1.66556
Nb              3.33930             0.23819            -1.68917
Nb             -3.29795            -0.21700            -1.71306
Nb              1.90721            -2.28666            -0.00011
Nb             -1.35979            -2.51726             0.00004
Nb              1.54152             2.53038             0.00001
Nb              3.33948             0.23812             1.68890
Nb             -3.29777            -0.21700             1.71331
Nb              0.03242             0.10114             1.66563
Zn             -3.24774             2.83042             0.00011
38
Ag I/1 pbe0/def2-tzvp pos. A  -2768.42019083
O              -0.00099            -3.07498             4.44799
O              -0.00099            -3.07498            -4.44799
O              -0.00094            -2.90165             1.43077
O              -0.00094            -2.90165            -1.43077
O              -1.93226            -1.55077             2.80646
O              -1.93226            -1.55077            -2.80646
O              -1.98746            -1.35747             0.00000
O              -4.17847            -0.15603             1.85773
O              -4.17847            -0.15603            -1.85773
O               1.93119            -1.55193             2.80645
O               1.93119            -1.55193            -2.80645
O               1.98651            -1.35865             0.00000
O              -0.00011            -0.16349             4.27626
O              -0.00011            -0.16349            -4.27626
O              -0.00012            -0.17716             1.49659
O              -0.00012            -0.17716            -1.49659
O              -2.36172             1.10641             0.00000
O              -1.93348             1.30861             2.91756
O              -1.93348             1.30861            -2.91756
O               4.17823            -0.15852             1.85773
O               4.17823            -0.15852            -1.85773
O               1.93413             1.30745             2.91757
O               2.36224             1.10501             0.00000
O               1.93413             1.30745            -2.91757
O               0.00072             2.67949             4.80070
O               0.00072             2.67949            -4.80070
O               0.00089             3.10739             2.03736
O               0.00089             3.10739            -2.03736
Nb             -0.00057            -1.71308             0.00000
Nb             -0.00059            -1.73568             3.24368
Nb             -0.00059            -1.73568            -3.24368
Nb             -2.41348            -0.04158             1.64290
Nb             -2.41348            -0.04158            -1.64290
Nb              2.41331            -0.04302             1.64290
Nb              2.41331            -0.04302            -1.64290
Nb              0.00045             1.74370             3.27964
Nb              0.00045             1.74370            -3.27964
Ag              0.00151             2.16720             0.00000
38
Ag I/1 pbe0/def2-tzvp pos. B 
O               4.95651             0.86501             2.39932
O               4.35554            -2.00816            -2.66010
O               4.43714            -0.54227            -0.12261
O               2.95748            -1.29456             2.09924
O               2.63741            -2.66994            -0.34015
O               1.36611            -3.68683             2.01537
O               3.43769             2.02764             0.14990
O               3.11222             0.64617            -2.27581
O               2.01271             1.24699             2.35307
O               1.70844            -0.10346            -0.03644
O               1.44855            -1.46076            -2.42025
O               2.38835             3.42100            -2.13856
O               0.13833            -0.91522             2.07032
O              -0.20546            -2.17863            -0.12221
O               0.64389             2.41983             0.13081
O              -1.93077            -2.98504             2.29323
O               0.28553             1.19684            -2.10290
O              -0.84137             1.78153             2.54725
O              -1.04775             0.32078            -0.00432
O              -1.28857            -1.22817            -2.72366
O              -2.72200            -0.22290             2.22277
O              -3.13035            -1.98521            -0.02473
O              -0.97002             3.98044            -1.86609
O              -2.32647             2.82630             0.41712
O              -2.60503             1.74100            -2.25853
O              -3.61121             2.59602             3.20896
O              -4.71441             1.36326             0.95781
O              -6.06959            -2.26213            -2.74254
Nb              0.35222             0.99426             1.47594
Nb             -0.07455            -0.73332            -1.55987
Nb              3.59528             0.44551             1.35146
Nb              3.24826            -1.19777            -1.54211
Nb              1.51971            -2.15884             1.14803
Nb              2.09756             1.92938            -1.24083
Nb             -1.82719            -1.60015             1.19166
Nb             -1.31286             2.36097            -1.20006
Nb             -3.13954             1.65701             1.76213
Ag             -4.64475            -2.11406            -1.42510
38
Ag I/1 pbe0/def2-tzvp pos. C
O              -0.70065             4.80861             2.93419
O              -0.64289             4.76853            -2.95773
O              -0.66590             4.55740            -0.01201
O               1.47505             3.58175             1.39690
O               1.50587             3.55157            -1.36939
O               3.93782             2.67428             0.04637
O              -2.32013             2.88298             1.38794
O              -2.28803             2.85899            -1.42165
O              -0.22783             1.85011             2.76387
O              -0.14917             1.79319             0.01359
O              -0.16553             1.81001            -2.73578
O              -4.31453             1.36771            -0.03045
O               1.97277             0.90927             1.41542
O               2.00255             0.85722            -1.30952
O              -1.86392             0.08751             1.27568
O               2.32882            -7.65299            -0.00924
O              -1.83718             0.07303            -1.25905
O               0.40861            -1.13832             2.79359
O               0.28551            -0.90650             0.03556
O               0.42530            -1.16184            -2.75254
O               2.53439            -2.65201             1.80577
O               2.49576            -2.80922            -1.96158
O              -3.74059            -2.02978             0.02263
O              -1.32640            -2.70824             1.42752
O              -1.34449            -2.70345            -1.41536
O               0.57096            -4.22612             3.02719
O               0.72476            -3.91460            -0.02313
O               0.40551            -4.28720            -3.08862
Nb              0.17449             0.33067             1.69267
Nb              0.20203             0.30447            -1.64159
Nb             -0.46753             3.57880             1.68661
Nb             -0.43561             3.55747            -1.68716
Nb              2.19659             2.35674             0.03174
Nb             -2.55953             1.57695            -0.00731
Ag              1.58310            -5.85379            -0.01800
Nb             -1.98830            -1.68469             0.01297
Nb              0.76411            -2.97569             1.78065
Nb              0.71362            -3.05086            -1.85075
38
Cd II/1 pbe0/def2-tzvp pos. A  -2789.15456331
O              -0.00017             3.00637             4.47846
O              -0.00017             3.00637            -4.47846
O              -0.00003             2.86148             1.45175
O              -0.00003             2.86148            -1.45175
O               1.92493             1.51073             2.81373
O               1.92493             1.51073            -2.81373
O               1.98476             1.33511             0.00000
O               4.18687             0.12259             1.83235
O               4.18687             0.12259            -1.83235
O              -1.92521             1.51066             2.81372
O              -1.92521             1.51066            -2.81372
O              -1.98459             1.33497             0.00000
O              -0.00011             0.09605             4.25666
O              -0.00011             0.09605            -4.25666
O               0.00033             0.11871             1.46088
O               0.00033             0.11871            -1.46088
O               2.26828            -1.15390             0.00000
O               1.94125            -1.32634             2.91248
O               1.94125            -1.32634            -2.91248
O              -4.18692             0.12233             1.83181
O              -4.18692             0.12233            -1.83181
O              -1.94128            -1.32649             2.91241
O              -2.26798            -1.15395             0.00000
O              -1.94128            -1.32649            -2.91241
O               0.00001            -2.80131             4.69725
O               0.00001            -2.80131            -4.69725
O               0.00013            -2.97845             1.85751
O               0.00013            -2.97845            -1.85751
Nb              0.00008             1.71394             0.00000
Nb             -0.00015             1.70427             3.25761
Nb             -0.00015             1.70427            -3.25761
Nb              2.42698             0.02671             1.65180
Nb              2.42698             0.02671            -1.65180
Nb             -2.42694             0.02660             1.65175
Nb             -2.42694             0.02660            -1.65175
Nb             -0.00000            -1.75107             3.26590
Nb             -0.00000            -1.75107            -3.26590
Cd              0.00013            -1.84091             0.00000
38
Cd II/1 pbe0/def2-tzvp pos. B -2789.08546778
O               2.71223            -4.78995             0.00000
O              -3.13317            -4.43921             0.00000
O              -0.19526            -4.38202             0.00000
O               1.29226            -3.07705             1.93634
O              -1.52316            -2.89679             1.93266
O              -0.05075            -1.82509             4.15315
O               1.29226            -3.07705            -1.93634
O              -1.52316            -2.89679            -1.93266
O               2.73300            -1.79775             0.00000
O              -0.01799            -1.61182             0.00000
O              -2.78161            -1.47971             0.00000
O              -0.05075            -1.82509            -4.15315
O               1.30873            -0.24148             1.95204
O              -1.23076            -0.04223             1.97231
O               1.30873            -0.24148            -1.95204
O               0.20158             1.57806             4.15677
O              -1.23076            -0.04223            -1.97231
O               2.94930             1.15546             0.00000
O               0.10416             1.18778             0.00000
O              -2.94408             1.34322             0.00000
O               1.62291             2.65054             1.87710
O              -1.24669             2.85089             2.09330
O               0.20158             1.57806            -4.15677
O               1.62291             2.65054            -1.87710
O              -1.24669             2.85089            -2.09330
O               3.41866             4.16311             0.00000
O               0.59074             4.46501             0.00000
O              -3.18125             5.15403             0.00000
Nb              1.74925            -0.19308             0.00000
Nb             -1.71752             0.08647             0.00000
Nb              1.53787            -3.47362             0.00000
Nb             -1.81574            -3.26537             0.00000
Nb             -0.03620            -1.75719             2.39311
Nb             -0.03620            -1.75719            -2.39311
Nb              0.05900             1.63079             2.38739
Nb              0.05900             1.63079            -2.38739
Nb              1.91631             3.21558             0.00000
Cd             -1.63272             3.82293             0.00000
38
Cd II/1 pbe0/def2-tzvp pos. C -2789.08596361
O               0.25873             4.56762             2.94098
O               0.25873             4.56762            -2.94098
O               0.21706             4.33423             0.00000
O               2.05550             2.83250             1.39109
O               2.05550             2.83250            -1.39109
O               4.21912             1.46906             0.00000
O              -1.78607             3.09164             1.40741
O              -1.78607             3.09164            -1.40741
O               0.01270             1.57691             2.75277
O               0.03626             1.52126             0.00000
O               0.01270             1.57691            -2.75277
O              -4.10958             2.13137             0.00000
O               1.89175             0.07657             1.33546
O               1.89175             0.07657            -1.33546
O              -2.03454             0.28015             1.26695
O               4.72607            -2.27167             0.00000
O              -2.03454             0.28015            -1.26695
O              -0.16763            -1.43081             2.78221
O              -0.21188            -1.22510             0.00000
O              -0.16763            -1.43081            -2.78221
O               1.54760            -3.23653             1.62857
O               1.54760            -3.23653            -1.62857
O              -4.37492            -1.27350             0.00000
O              -2.21575            -2.54912             1.42058
O              -2.21575            -2.54912            -1.42058
O              -0.62164            -4.50382             2.96582
O              -0.53414            -4.20735             0.00000
O              -0.62164            -4.50382            -2.96582
Nb              0.00192             0.02757             1.67397
Nb              0.00192             0.02757            -1.67397
Nb              0.17431             3.32994             1.68727
Nb              0.17431             3.32994            -1.68727
Nb              2.45492             1.51519             0.00000
Nb             -2.35842             1.90941             0.00000
Cd              2.68767            -2.18383             0.00000
Nb             -2.60036            -1.37246             0.00000
Nb             -0.28775            -3.28949             1.71744
Nb             -0.28775            -3.28949            -1.71744
38
Mo IV/3 pbe0/def2-tzvp pos. A -2689.51344468
O               0.00829             4.57152            -2.85336
O              -0.01075             4.45327             3.02394
O              -0.00038             4.21255             0.05012
O              -1.91956             2.85300            -1.43029
O              -1.94247             2.85787             1.40441
O              -4.17150             1.71997            -0.03899
O               1.92836             2.85154            -1.42301
O               1.93106             2.85897             1.41302
O               0.00199             1.50806            -2.78825
O              -0.00025             1.41238            -0.03083
O              -0.00380             1.51981             2.82213
O               4.17026             1.72128             0.00607
O              -1.96025            -0.00046            -1.28164
O              -1.98028             0.00164             1.21576
O               1.95837             0.00218            -1.28451
O              -4.17025            -1.72120             0.00922
O               1.98213            -0.00324             1.21296
O              -0.00610            -1.50458            -2.79019
O               0.00023            -1.41216            -0.03262
O               0.00797            -1.52344             2.82011
O              -1.93038            -2.84968            -1.42394
O              -1.92909            -2.86070             1.41212
O               4.17144            -1.72005            -0.04785
O               1.91734            -2.85109            -1.43664
O               1.94455            -2.85978             1.39785
O              -0.01229            -4.56813            -2.85898
O               0.00035            -4.21262             0.04486
O               0.01493            -4.45687             3.01853
Nb             -0.00127             0.00105            -1.74238
Mo              0.00117            -0.00087             1.58079
Nb              0.00567             3.31154            -1.63353
Nb             -0.00789             3.19425             1.80461
Nb             -2.42115             1.67203            -0.00950
Nb              2.41965             1.67289             0.00634
Nb             -2.41965            -1.67288             0.00759
Nb              2.42114            -1.67201            -0.01514
Nb             -0.00804            -3.30960            -1.63764
Nb              0.01047            -3.19641             1.80068
38
Mo IV/3 pbe0/def2-tzvp pos. B -2689.4919851
O              -2.93705             4.53473             0.00000
O               2.91491             4.50506             0.00000
O              -0.01282             4.25258             0.00000
O              -1.41864             2.86205             1.91889
O               1.40015             2.83296             1.90903
O              -0.00182             1.72648             4.18228
O              -1.41864             2.86205            -1.91889
O               1.40015             2.83296            -1.90903
O              -2.79875             1.52581             0.00000
O               0.01030             1.40261             0.00000
O               2.77995             1.48672             0.00000
O              -0.00182             1.72648            -4.18228
O              -1.24750            -0.01851             2.08503
O               1.27114             0.01687             1.96485
O              -1.24750            -0.01851            -2.08503
O               0.08333            -1.75618             4.18659
O               1.27114             0.01687            -1.96485
O              -2.77047            -1.62667             0.00000
O              -0.00702            -1.34246             0.00000
O               2.77198            -1.50693             0.00000
O              -1.39394            -2.88656             1.96815
O               1.41857            -2.83175             1.88598
O               0.08333            -1.75618            -4.18659
O              -1.39394            -2.88656            -1.96815
O               1.41857            -2.83175            -1.88598
O              -2.90628            -4.56908             0.00000
O               0.03300            -4.17613             0.00000
O               2.92316            -4.49213             0.00000
Nb             -1.68365             0.03431             0.00000
Nb              1.69905            -0.00700             0.00000
Nb             -1.71136             3.28547             0.00000
Nb              1.67185             3.26953             0.00000
Nb             -0.02889             1.63626             2.43248
Nb             -0.02889             1.63626            -2.43248
Nb             -0.01129            -1.68170             2.43479
Nb             -0.01129            -1.68170            -2.43479
Nb             -1.73119            -3.26194             0.00000
Mo              1.74000            -3.27998             0.00000
38
Mo IV/3 pbe0/def2-tzvp pos. C -2689.48689455
O              -0.03596             4.58855             2.93593
O              -0.03596             4.58855            -2.93594
O              -0.03269             4.23942             0.00000
O               1.94168             2.83024             1.44143
O               1.94168             2.83024            -1.44143
O               4.17604             1.72741             0.00000
O              -1.98602             2.80119             1.43681
O              -1.98602             2.80119            -1.43681
O              -0.01112             1.48892             2.78526
O              -0.00926             1.36123             0.00000
O              -0.01112             1.48892            -2.78526
O              -4.20480             1.66545             0.00000
O               1.97005            -0.01447             1.26077
O               1.97005            -0.01447            -1.26077
O              -1.97081            -0.04265             1.26001
O               4.13456            -1.66723             0.00000
O              -1.97081            -0.04265            -1.26001
O               0.00741            -1.49406             2.77882
O               0.02815            -1.39470             0.00000
O               0.00741            -1.49406            -2.77882
O               1.92994            -2.83237             1.37751
O               1.92994            -2.83237            -1.37751
O              -4.14299            -1.79390             0.00000
O              -1.87014            -2.87611             1.41549
O              -1.87014            -2.87611            -1.41549
O               0.10160            -4.51638             2.93214
O               0.01013            -4.28337             0.00000
O               0.10160            -4.51638            -2.93214
Nb             -0.01458             0.00840             1.71035
Nb             -0.01458             0.00840            -1.71035
Nb             -0.02699             3.32815             1.71345
Nb             -0.02699             3.32815            -1.71345
Nb              2.41653             1.71576             0.00000
Nb             -2.44621             1.67075             0.00000
Mo              2.44683            -1.55887             0.00000
Nb             -2.39226            -1.70283             0.00000
Nb              0.07121            -3.28907             1.68077
Nb              0.07121            -3.28907            -1.68077
38
Mo V/2 pbe0/def2-tzvp pos. A -2689.41255361
O               0.00000             4.56234            -2.88758
O               0.00000             4.46713             2.97816
O               0.00000             4.23385             0.03713
O              -1.90662             2.85322            -1.40395
O              -1.91240             2.83425             1.42324
O              -4.16667             1.70932             0.00089
O               1.90662             2.85322            -1.40395
O               1.91241             2.83425             1.42324
O              -0.00000             1.51283            -2.77077
O              -0.00001             1.35188             0.00279
O              -0.00000             1.43816             2.76914
O               4.16667             1.70931             0.00089
O              -1.96232             0.00000            -1.27388
O              -1.96388             0.00000             1.23639
O               1.96232             0.00000            -1.27387
O              -4.16667            -1.70932             0.00089
O               1.96387             0.00000             1.23639
O              -0.00000            -1.51283            -2.77077
O              -0.00001            -1.35188             0.00279
O              -0.00000            -1.43816             2.76914
O              -1.90662            -2.85322            -1.40395
O              -1.91240            -2.83425             1.42324
O               4.16667            -1.70931             0.00089
O               1.90662            -2.85322            -1.40395
O               1.91241            -2.83425             1.42324
O               0.00000            -4.56234            -2.88758
O               0.00000            -4.23385             0.03713
O               0.00000            -4.46713             2.97816
Nb             -0.00000             0.00000            -1.73116
Mo             -0.00000             0.00000             1.64329
Nb              0.00000             3.31174            -1.67552
Nb              0.00000             3.25571             1.72788
Nb             -2.42394             1.66130             0.00287
Nb              2.42394             1.66130             0.00287
Nb             -2.42394            -1.66130             0.00287
Nb              2.42394            -1.66130             0.00287
Nb              0.00000            -3.31174            -1.67552
Nb              0.00000            -3.25571             1.72788
38
Mo V/2 pbe0/def2-tzvp pos. B -2689.43581544
O              -2.93794             4.52533             0.00000
O               2.91665             4.52836             0.00000
O              -0.00883             4.25085             0.00000
O              -1.41914             2.84718             1.90903
O               1.40615             2.84845             1.91126
O              -0.01889             1.70552             4.16185
O              -1.41914             2.84718            -1.90903
O               1.40615             2.84845            -1.91126
O              -2.77407             1.49377             0.00000
O               0.00734             1.36966            -0.00000
O               2.77146             1.49351             0.00000
O              -0.01889             1.70552            -4.16185
O              -1.26123            -0.00255             1.96233
O               1.26075             0.00540             1.96410
O              -1.26123            -0.00255            -1.96233
O               0.04375            -1.73303             4.15249
O               1.26075             0.00540            -1.96411
O              -2.77258            -1.51104             0.00000
O              -0.00236            -1.37130            -0.00000
O               2.75180            -1.52336             0.00000
O              -1.42940            -2.83651             1.91742
O               1.40196            -2.86489             1.88443
O               0.04375            -1.73303            -4.15249
O              -1.42940            -2.83651            -1.91741
O               1.40196            -2.86489            -1.88443
O              -2.86071            -4.57337             0.00000
O               0.03961            -4.22416             0.00000
O               2.94880            -4.48628             0.00000
Nb             -1.71850            -0.01570            -0.00000
Nb              1.70477             0.00069            -0.00000
Nb             -1.70665             3.29195             0.00000
Nb              1.68538             3.29459             0.00000
Nb             -0.00764             1.65828             2.41750
Nb             -0.00764             1.65828            -2.41750
Nb              0.01055            -1.67859             2.40803
Nb              0.01055            -1.67859            -2.40803
Nb             -1.65171            -3.31558             0.00000
Mo              1.76170            -3.29208             0.00000
38
Mo V/2 pbe0/def2-tzvp pos. C -2689.43335264
O              -0.03538             4.52492             2.92531
O              -0.03538             4.52492            -2.92531
O              -0.02973             4.24967             0.00000
O               1.89329             2.86093             1.41521
O               1.89329             2.86093            -1.41521
O               4.14736             1.72250             0.00000
O              -1.93443             2.83266             1.41275
O              -1.93443             2.83266            -1.41275
O              -0.00974             1.49735             2.77346
O              -0.00942             1.37839             0.00000
O              -0.00974             1.49735            -2.77346
O              -4.17634             1.67132             0.00000
O               1.96156             0.00862             1.26534
O               1.96156             0.00862            -1.26534
O              -1.96579            -0.01793             1.26111
O               4.12596            -1.64450             0.00000
O              -1.96579            -0.01793            -1.26111
O               0.00634            -1.49743             2.78175
O               0.02504            -1.35857             0.00000
O               0.00634            -1.49743            -2.78175
O               1.92241            -2.82094             1.37046
O               1.92241            -2.82094            -1.37046
O              -4.13795            -1.77901             0.00000
O              -1.86493            -2.86820             1.41538
O              -1.86493            -2.86820            -1.41538
O               0.10981            -4.53164             2.92697
O               0.00730            -4.28231             0.00000
O               0.10981            -4.53164            -2.92697
Nb             -0.01697            -0.00952             1.71806
Nb             -0.01697            -0.00952            -1.71806
Nb             -0.02600             3.29083             1.69502
Nb             -0.02600             3.29083            -1.69502
Nb              2.40205             1.68282             0.00000
Nb             -2.43201             1.64129             0.00000
Mo              2.44448            -1.55713             0.00000
Nb             -2.39356            -1.71104             0.00000
Nb              0.07152            -3.30646             1.68488
Nb              0.07152            -3.30646            -1.68488
38
Mo VI/1 pbe0/def2-tzvp pos. A -2689.2950123
O               0.00000             4.53643            -2.95939
O               0.00000             4.55905             2.90865
O               0.00000             4.29467            -0.01553
O              -1.90373             2.87361            -1.39356
O              -1.88026             2.82808             1.44349
O              -4.13382             1.69336             0.04283
O               1.90373             2.87361            -1.39356
O               1.88026             2.82808             1.44349
O               0.00000             1.51231            -2.74606
O               0.00000             1.35310             0.02706
O               0.00000             1.41617             2.73895
O               4.13382             1.69336             0.04283
O              -1.95606             0.00000            -1.22768
O              -1.87386             0.00000             1.29581
O               1.95606             0.00000            -1.22768
O              -4.13382            -1.69336             0.04283
O               1.87386             0.00000             1.29581
O               0.00000            -1.51231            -2.74606
O               0.00000            -1.35310             0.02706
O               0.00000            -1.41617             2.73895
O              -1.90373            -2.87361            -1.39356
O              -1.88026            -2.82808             1.44349
O               4.13382            -1.69336             0.04283
O               1.90373            -2.87361            -1.39356
O               1.88026            -2.82808             1.44349
O               0.00000            -4.53643            -2.95939
O               0.00000            -4.29467            -0.01553
O               0.00000            -4.55905             2.90865
Nb              0.00000             0.00000            -1.70366
Mo              0.00000             0.00000             1.71960
Nb              0.00000             3.32164            -1.72569
Nb              0.00000             3.36163             1.65374
Nb             -2.39855             1.67855             0.00127
Nb              2.39855             1.67855             0.00127
Nb             -2.39855            -1.67855             0.00127
Nb              2.39855            -1.67855             0.00127
Nb              0.00000            -3.32164            -1.72569
Nb              0.00000            -3.36163             1.65374
38
Mo VI/1 pbe0/def2-tzvp pos. B -2689.31205538
O              -2.92948             4.54084             0.00000
O               2.91602             4.55529             0.00000
O              -0.00725             4.24668             0.00000
O              -1.41985             2.83047             1.90060
O               1.40578             2.84836             1.90403
O              -0.01107             1.69494             4.15718
O              -1.41985             2.83047            -1.90060
O               1.40578             2.84836            -1.90403
O              -2.77303             1.48435             0.00000
O              -0.00713             1.32318             0.00000
O               2.76908             1.50291             0.00000
O              -0.01107             1.69494            -4.15718
O              -1.26617            -0.03359             1.96711
O               1.26187            -0.00753             1.95605
O              -1.26617            -0.03359            -1.96711
O               0.06677            -1.72945             4.13522
O               1.26187            -0.00753            -1.95605
O              -2.76798            -1.53415             0.00000
O              -0.00482            -1.39438             0.00000
O               2.72225            -1.54589             0.00000
O              -1.36044            -2.89549             1.90380
O               1.43603            -2.84714             1.81968
O               0.06677            -1.72945            -4.13522
O              -1.36044            -2.89549            -1.90380
O               1.43603            -2.84714            -1.81968
O              -2.89185            -4.54781             0.00000
O               0.08384            -4.21207             0.00000
O               2.87369            -4.44515             0.00000
Nb             -1.71766             0.00024             0.00000
Nb              1.71471             0.01244             0.00000
Nb             -1.70632             3.30929             0.00000
Nb              1.69983             3.31761             0.00000
Nb              0.00050             1.66780             2.41961
Nb              0.00050             1.66780            -2.41961
Nb             -0.00630            -1.64340             2.40570
Nb             -0.00630            -1.64340            -2.40570
Nb             -1.72183            -3.27212             0.00000
Mo              1.66152            -3.27682             0.00000
38
Mo VI/1 pbe0/def2-tzvp pos. C -2689.3145967
O              -0.02741             4.53794             2.92107
O              -0.02741             4.53794            -2.92107
O              -0.02084             4.23813             0.00000
O               1.89100             2.83962             1.41713
O               1.89100             2.83962            -1.41713
O               4.15523             1.71114             0.00000
O              -1.92022             2.81804             1.41390
O              -1.92022             2.81804            -1.41390
O              -0.00404             1.48918             2.77328
O              -0.01385             1.32882             0.00000
O              -0.00404             1.48918            -2.77328
O              -4.16727             1.66365             0.00000
O               1.95859            -0.02536             1.23645
O               1.95859            -0.02536            -1.23645
O              -1.96321            -0.04914             1.26142
O               4.07459            -1.55648             0.00000
O              -1.96321            -0.04914            -1.26142
O               0.03762            -1.51998             2.75827
O               0.02351            -1.39965             0.00000
O               0.03762            -1.51998            -2.75827
O               1.97762            -2.73650             1.35425
O               1.97762            -2.73650            -1.35425
O              -4.14831            -1.75222             0.00000
O              -1.88956            -2.90666             1.40566
O              -1.88956            -2.90666            -1.40566
O               0.08284            -4.51544             2.91014
O               0.12719            -4.22048             0.00000
O               0.08284            -4.51544            -2.91014
Nb             -0.01807             0.00225             1.71609
Nb             -0.01807             0.00225            -1.71609
Nb             -0.01922             3.30299             1.70182
Nb             -0.01922             3.30299            -1.70182
Nb              2.41743             1.68215             0.00000
Nb             -2.42974             1.64453             0.00000
Mo              2.39187            -1.61584             0.00000
Nb             -2.41772            -1.69310             0.00000
Nb             -0.00369            -3.28234             1.69618
Nb             -0.00369            -3.28234            -1.69618
38
Nb II/3 pbe0/def2-tzvp pos. A -2678.39901265
Nb              0.00058            -0.00020            -1.70404
Nb              1.68629            -2.41820            -0.01813
Nb             -1.68660            -2.41833            -0.00496
Nb              3.32610             0.00170            -1.79478
Nb             -3.32288            -0.00246            -1.79086
O              -0.00036             1.99376            -1.24377
O              -4.57350            -0.00380            -3.03664
O              -1.73086            -4.18131             0.04642
O               1.73043            -4.18173             0.00500
O               4.57906             0.00256            -3.03829
O              -1.47680            -0.00192            -2.79592
O               1.47775             0.00095            -2.79658
O              -2.87824            -1.98092            -1.38264
O               2.82617            -1.92283             1.45854
O               4.28910            -0.00033             0.04134
O              -2.82831            -1.91720             1.46686
O               2.87935            -1.97460            -1.39155
O              -0.00202            -1.99399            -1.24302
O               1.39573             0.00003            -0.00863
Nb             -0.00039             0.00042             1.71852
Nb             -1.68643             2.41830            -0.01123
Nb              1.68668             2.41830            -0.01362
Nb             -3.32463             0.00252             1.65705
Nb              3.32158            -0.00203             1.65347
O               0.00116            -1.95578             1.26824
O               4.53830            -0.00302             2.93190
O               1.73122             4.18164             0.01904
O              -1.73128             4.18148             0.02930
O              -4.54289             0.00391             2.93407
O               1.48538            -0.00079             2.79551
O              -1.48509             0.00188             2.79683
O               2.82698             1.91936             1.46085
O              -2.87819             1.97641            -1.38701
O              -4.28958             0.00028             0.04375
O               2.87948             1.97785            -1.38870
O              -2.82757             1.92154             1.46320
O               0.00039             1.95647             1.26754
O              -1.39609             0.00020            -0.00702
38
Nb II/3 pbe0/def2-tzvp pos. B -2678.39903787
Nb             -0.00110            -0.00024            -1.70351
Nb              1.68628            -2.41754            -0.02402
Nb             -1.68659            -2.41886             0.00159
Nb              3.32409             0.00964            -1.79505
Nb             -3.32556            -0.01075            -1.79167
O               0.00239             1.99408            -1.24401
O              -4.57786            -0.01629            -3.03562
O              -1.72875            -4.18167             0.06080
O               1.73052            -4.18111            -0.00920
O               4.57491             0.01473            -3.04046
O              -1.47848            -0.00730            -2.79543
O               1.47597             0.00632            -2.79609
O              -2.87864            -1.98720            -1.37798
O               2.82659            -1.92798             1.45518
O               4.28901            -0.00027             0.04028
O              -2.82829            -1.91298             1.47050
O               2.87830            -1.96812            -1.39598
O              -0.00346            -1.99407            -1.24313
O               1.39501             0.00069            -0.00737
Nb              0.00147             0.00068             1.71821
Nb             -1.68659             2.41756            -0.02383
Nb              1.68639             2.41889            -0.00093
Nb             -3.32184             0.00945             1.65655
Nb              3.32383            -0.00901             1.65351
O               0.00251            -1.95605             1.26885
O               4.54205            -0.01367             2.93039
O               1.73004             4.18161             0.05752
O              -1.73121             4.18108            -0.00963
O              -4.53871             0.01468             2.93471
O               1.48656            -0.00483             2.79594
O              -1.48411             0.00602             2.79587
O               2.82923             1.91285             1.46741
O              -2.87977             1.96762            -1.39461
O              -4.28892            -0.00013             0.04425
O               2.87749             1.98587            -1.38086
O              -2.82550             1.92862             1.45659
O              -0.00151             1.95707             1.26832
O              -1.39580             0.00075            -0.00709
38
Nb II/3 pbe0/def2-tzvp pos. C -2678.39903847
Nb             -0.00122            -0.00030            -1.70345
Nb              1.68604            -2.41786            -0.02451
Nb             -1.68692            -2.41868             0.00174
Nb              3.32378             0.00944            -1.79506
Nb             -3.32566            -0.01007            -1.79141
O               0.00266             1.99387            -1.24397
O              -4.57810            -0.01548            -3.03522
O              -1.72992            -4.18142             0.06097
O               1.73018            -4.18140            -0.00967
O               4.57451             0.01445            -3.04057
O              -1.47866            -0.00717            -2.79531
O               1.47573             0.00609            -2.79623
O              -2.87903            -1.98658            -1.37771
O               2.82644            -1.92850             1.45482
O               4.28917            -0.00074             0.04006
O              -2.82852            -1.91229             1.47066
O               2.87825            -1.96861            -1.39635
O              -0.00382            -1.99433            -1.24320
O               1.39544            -0.00029            -0.00772
Nb              0.00129             0.00031             1.71809
Nb             -1.68612             2.41792            -0.02365
Nb              1.68688             2.41863            -0.00087
Nb             -3.32182             0.01019             1.65678
Nb              3.32381            -0.00958             1.65323
O               0.00229            -1.95632             1.26891
O               4.54192            -0.01454             2.93020
O               1.73011             4.18138             0.05771
O              -1.73016             4.18148            -0.00951
O              -4.53856             0.01558             2.93502
O               1.48666            -0.00518             2.79556
O              -1.48386             0.00624             2.79625
O               2.82985             1.91263             1.46725
O              -2.87949             1.96821            -1.39437
O              -4.28906             0.00080             0.04458
O               2.87779             1.98598            -1.38117
O              -2.82511             1.92925             1.45684
O              -0.00112             1.95681             1.26815
O              -1.39563             0.00022            -0.00691
38
Nb IV/2 pbe0/def2-tzvp pos. A -2678.35118728
Nb              0.02014            -0.00031            -1.70429
Nb              1.69181            -2.41808            -0.02423
Nb             -1.66140            -2.41407             0.01525
Nb              3.35402            -0.00010            -1.81531
Nb             -3.27581            -0.00058            -1.68487
O              -0.01830             1.97719            -1.25099
O              -4.50580            -0.00086            -2.93014
O              -1.72673            -4.16402             0.02514
O               1.71819            -4.17428            -0.00099
O               4.60558            -0.00023            -3.04894
O              -1.49346            -0.00069            -2.76983
O               1.48655            -0.00036            -2.79163
O              -2.85582            -1.91880            -1.40730
O               2.80692            -1.91353             1.45723
O               4.28001            -0.00012             0.03450
O              -2.87381            -1.91600             1.41885
O               2.87396            -1.96306            -1.39266
O              -0.01871            -1.97767            -1.25016
O               1.34802            -0.00012             0.00441
Nb              0.00784             0.00035             1.71980
Nb             -1.66110             2.41414             0.01359
Nb              1.69207             2.41801            -0.02432
Nb             -3.29443             0.00071             1.69747
Nb              3.33131            -0.00012             1.65047
O              -0.03054            -1.95955             1.27111
O               4.54656            -0.00014             2.91960
O               1.71847             4.17421            -0.00015
O              -1.72639             4.16406             0.02127
O              -4.53519             0.00117             2.93137
O               1.47085             0.00026             2.79877
O              -1.51822             0.00081             2.77659
O               2.80718             1.91337             1.45701
O              -2.85557             1.91780            -1.40843
O              -4.26163             0.00010            -0.00034
O               2.87416             1.96301            -1.39289
O              -2.87357             1.91716             1.41766
O              -0.03046             1.96008             1.27034
O              -1.41666             0.00036            -0.00297
38
Nb IV/2 pbe0/def2-tzvp pos. B -2678.35118552
Nb              0.00653            -0.00044            -1.71957
Nb              1.69197            -2.41840             0.02124
Nb             -1.66124            -2.41397            -0.01066
Nb              3.33086            -0.00032            -1.65368
Nb             -3.29474            -0.00009            -1.69400
O              -0.03185             1.95956            -1.27106
O              -4.53566            -0.00034            -2.92756
O              -1.72643            -4.16377            -0.01314
O               1.71794            -4.17446            -0.00818
O               4.54516            -0.00055            -2.92359
O              -1.52011            -0.00052            -2.77542
O               1.46852            -0.00058            -2.79991
O              -2.87453            -1.91724            -1.41446
O               2.87464            -1.96420             1.38985
O               4.28071            -0.00010            -0.03839
O              -2.85500            -1.91752             1.41178
O               2.80644            -1.91349            -1.46026
O              -0.03193            -1.96025            -1.27040
O               1.34847            -0.00032            -0.00539
Nb              0.02130             0.00019             1.70436
Nb             -1.66115             2.41413            -0.01162
Nb              1.69204             2.41824             0.02043
Nb             -3.27525             0.00060             1.68798
Nb              3.35397             0.00023             1.81122
O              -0.01693            -1.97740             1.25141
O               4.60583             0.00042             3.04434
O               1.71786             4.17431            -0.00945
O              -1.72583             4.16401            -0.01492
O              -4.50452             0.00081             2.93382
O               1.48819             0.00040             2.79090
O              -1.49136             0.00059             2.77119
O               2.87469             1.96453             1.38922
O              -2.87447             1.91714            -1.41529
O              -4.26199             0.00030             0.00403
O               2.80654             1.91292            -1.46091
O              -2.85499             1.91860             1.41109
O              -0.01690             1.97765             1.25056
O              -1.41675            -0.00061             0.00444
38
Nb IV/2 pbe0/def2-tzvp pos. C -2678.35119486
Nb              0.01938            -0.00023            -1.70429
Nb              1.69201            -2.41805            -0.03034
Nb             -1.66134            -2.41435             0.02110
Nb              3.35209             0.00599            -1.81433
Nb             -3.27703            -0.00703            -1.68476
O              -0.01630             1.97702            -1.25199
O              -4.50759            -0.01024            -2.92924
O              -1.72671            -4.16422             0.03939
O               1.71795            -4.17432            -0.01520
O               4.60233             0.00953            -3.04908
O              -1.49423            -0.00524            -2.76977
O               1.48537             0.00362            -2.79211
O              -2.85640            -1.92366            -1.40352
O               2.80713            -1.91873             1.45376
O               4.28100            -0.00059             0.03422
O              -2.87340            -1.91134             1.42243
O               2.87404            -1.95922            -1.39724
O              -0.02006            -1.97794            -1.24950
O               1.34899             0.00041             0.00382
Nb              0.00787             0.00068             1.71956
Nb             -1.66096             2.41434             0.00421
Nb              1.69240             2.41821            -0.01470
Nb             -3.29315             0.00704             1.69725
Nb              3.33250            -0.00673             1.65039
O              -0.02955            -1.95909             1.27160
O               4.54781            -0.00990             2.91930
O               1.71843             4.17395             0.03054
O              -1.72658             4.16416            -0.00909
O              -4.53270             0.01048             2.93209
O               1.47118            -0.00326             2.79819
O              -1.51743             0.00513             2.77716
O               2.80891             1.90758             1.46200
O              -2.85642             1.91218            -1.41352
O              -4.26193             0.00014             0.00025
O               2.87345             1.97001            -1.38740
O              -2.87248             1.92279             1.41257
O              -0.03191             1.96039             1.26932
O              -1.41669             0.00058            -0.00307
38
Nb V/1 pbe0/def2-tzvp -2678.29152327
Nb             -0.00347             0.00023             1.71310
Nb              1.66523             2.41638            -0.00046
Nb             -1.66554             2.41657            -0.00055
Nb              3.29833             0.00063             1.69850
Nb             -3.30232             0.00044             1.69494
O              -0.00033            -1.96212             1.26257
O              -4.53742             0.00102             2.92341
O              -1.71093             4.15949            -0.00192
O               1.71054             4.15935             0.00085
O               4.53122             0.00118             2.92909
O              -1.50329             0.00043             2.77372
O               1.49994             0.00042             2.77102
O              -2.85269             1.91039             1.41183
O               2.85264             1.91040            -1.41245
O               4.25553             0.00035             0.00169
O              -2.85168             1.91014            -1.41322
O               2.85175             1.91071             1.41260
O              -0.00058             1.96200             1.26188
O               1.37316            -0.00014            -0.00121
Nb              0.00348            -0.00038            -1.71311
Nb             -1.66524            -2.41639             0.00050
Nb              1.66555            -2.41658             0.00050
Nb             -3.29833            -0.00056            -1.69849
Nb              3.30232            -0.00030            -1.69494
O               0.00033             1.96199            -1.26253
O               4.53742            -0.00089            -2.92341
O               1.71112            -4.15948             0.00181
O              -1.71072            -4.15934            -0.00073
O              -4.53123            -0.00116            -2.92908
O               1.50330            -0.00044            -2.77372
O              -1.49994            -0.00047            -2.77101
O               2.85268            -1.91027            -1.41183
O              -2.85263            -1.91028             1.41245
O              -4.25553            -0.00024            -0.00169
O               2.85165            -1.91007             1.41318
O              -2.85174            -1.91065            -1.41256
O               0.00057            -1.96214            -1.26193
O              -1.37315            -0.00032             0.00121
38
Pd II/1 pbe0/def2-tzvp pos. A -2749.00950943
O            -0.00362          -2.89753           4.53494
O            -0.00362          -2.89753          -4.53494
O            -0.00173          -2.79166           1.45274
O            -0.00173          -2.79166          -1.45274
O            -1.89498          -1.46168           2.79251
O            -1.89498          -1.46168          -2.79250
O            -1.98613          -1.27983           0.00000
O            -4.28752          -0.26051           1.94208
O            -4.28752          -0.26049          -1.94208
O             1.88830          -1.46323           2.79188
O             1.88830          -1.46323          -2.79187
O             1.98794          -1.27318           0.00000
O            -0.00221           0.01921           4.19620
O            -0.00221           0.01922          -4.19620
O            -0.00324           0.01931           1.39112
O            -0.00324           0.01930          -1.39112
O            -2.76761           1.09223           0.00000
O            -1.99261           1.36778           2.82655
O            -1.99261           1.36779          -2.82654
O             4.28157          -0.24589           2.04056
O             4.28157          -0.24589          -2.04056
O             1.97870           1.37369           2.82253
O             2.85222           1.06274           0.00000
O             1.97870           1.37368          -2.82253
O            -0.00961           2.96641           4.38615
O            -0.00961           2.96641          -4.38616
O            -0.00499           2.84743           1.53065
O            -0.00499           2.84743          -1.53066
Nb            0.00658          -1.66893          -0.00000
Nb           -0.00273          -1.64306           3.27691
Nb           -0.00274          -1.64306          -3.27691
Nb           -2.56349          -0.01082           1.63254
Nb           -2.56349          -0.01081          -1.63254
Nb            2.57289          -0.00586           1.64969
Nb            2.57289          -0.00586          -1.64968
Nb           -0.00984           1.76672           3.08097
Nb           -0.00984           1.76672          -3.08097
Pd            0.00394           1.52028          -0.00000
38
Pd II/1 pbe0/def2-tzvp pos. B 
Nb            0.02798           0.00039           1.94440
Nb            1.64342           2.37469           0.05027
Nb           -1.76717           2.33039           0.11306
Nb            3.39141           0.00028           1.62834
Pd           -3.07589           0.00035           1.61394
O             0.03578          -1.95980           1.37922
O            -4.57253           0.00069           2.79903
O            -1.75931           4.09006          -0.02422
O             1.69645           4.13440           0.05765
O             4.69721           0.00049           2.81360
O            -0.84651           0.00054           3.46850
O             1.73681           0.00048           2.75137
O            -2.90613           2.05787           1.54274
O             2.81372           1.92647          -1.42435
O             4.31598           0.00003          -0.10420
O            -2.93988           1.78662          -1.32805
O             2.96165           1.93131           1.37712
O             0.03569           1.96027           1.37857
O             1.50791           0.00007           0.01552
Nb           -0.03865          -0.00036          -1.63789
Nb           -1.76716          -2.33038           0.11406
Nb            1.64343          -2.37469           0.05114
Nb           -3.63197          -0.00040          -1.86343
Nb            3.22084          -0.00027          -1.71787
O            -0.01760           1.94116          -1.16902
O             4.40702          -0.00050          -3.02186
O             1.69654          -4.13439           0.05907
O            -1.75920          -4.09009          -0.02269
O            -4.17042          -0.00079          -3.56153
O             1.44216          -0.00045          -2.76872
O            -1.41957          -0.00053          -2.75817
O             2.81371          -1.92687          -1.42365
O            -2.90618          -2.05737           1.54355
O            -5.19976          -0.00020          -1.00462
O             2.96172          -1.93082           1.37778
O            -2.93981          -1.78716          -1.32733
O            -0.01752          -1.94162          -1.16838
O            -1.31415          -0.00001           0.24705
38
Pd II/1 pbe0/def2-tzvp pos. C -2749.18367703
Nb              0.08304             0.06416             1.83208
Nb              1.77617             2.41713             0.21306
Pd             -1.64141             2.29659             0.01406
Nb              3.38197            -0.12103             1.71652
Nb             -3.31498             0.18078             1.59269
O               0.07977            -1.94176             1.28343
O              -4.56790             0.06463             2.82918
O              -1.93930             4.16689            -0.22889
O               1.86925             4.17652             0.30424
O               4.67043            -0.23819             2.91067
O              -1.46121             0.12852             2.83291
O               1.67399            -0.19584             2.84148
O              -3.10535             2.03308             1.39660
O               2.95192             1.96276            -1.27654
O               4.32020            -0.10970            -0.02938
O              -3.93914             1.72255            -2.42157
O               3.13054             1.81038             1.49582
O               0.47060             1.92292             1.65119
O               1.50236             0.02149             0.07425
Nb             -0.07100             0.18107            -1.58771
Nb             -1.64942            -2.35458             0.03352
Nb              1.64781            -2.37825            -0.03400
Nb             -3.58706             0.01719            -1.96933
Nb              3.26179             0.05388            -1.65448
O               0.18079             2.08999            -1.10704
O               4.44470             0.07931            -2.96074
O               1.64448            -4.13720            -0.14522
O              -1.71254            -4.12636             0.08901
O              -4.71411            -0.83307            -3.04955
O               1.43847             0.14868            -2.68031
O              -1.57546             0.19261            -2.66121
O               2.80233            -1.87434            -1.49136
O              -2.79593            -1.79266             1.43276
O              -4.26399            -0.00509            -0.12311
O               2.94241            -2.03987             1.33226
O              -2.72312            -1.90424            -1.39109
O               0.00562            -1.81981            -1.23739
O              -1.21666             0.14086             0.17319
38
Pd IV/1 pbe0/def2-tzvp pos. A -2749.00950943
O               0.00002            -2.86142             4.59985
O               0.00002            -2.86142            -4.59985
O              -0.00010            -2.81329             1.51303
O              -0.00010            -2.81329            -1.51303
O              -1.90716            -1.43795             2.83522
O              -1.90716            -1.43795            -2.83522
O              -1.94374            -1.28992             0.00000
O              -4.17794            -0.03623             1.71024
O              -4.17794            -0.03623            -1.71024
O               1.90710            -1.43800             2.83513
O               1.90710            -1.43800            -2.83513
O               1.94368            -1.29009             0.00000
O               0.00001             0.03957             4.20295
O               0.00001             0.03957            -4.20295
O               0.00002            -0.03119             1.39669
O               0.00002            -0.03119            -1.39669
O              -2.01970             1.24152             0.00000
O              -1.94903             1.38028             2.86622
O              -1.94903             1.38028            -2.86622
O               4.17796            -0.03623             1.71033
O               4.17796            -0.03623            -1.71033
O               1.94904             1.38026             2.86627
O               2.01980             1.24133             0.00000
O               1.94904             1.38026            -2.86627
O              -0.00006             3.06142             4.35707
O              -0.00006             3.06142            -4.35707
O               0.00006             2.72868             1.46209
O               0.00006             2.72868            -1.46209
Nb              0.00012            -1.78724             0.00000
Nb              0.00001            -1.65356             3.33151
Nb              0.00001            -1.65356            -3.33151
Nb             -2.42762            -0.00566             1.66336
Nb             -2.42762            -0.00566            -1.66336
Nb              2.42764            -0.00554             1.66343
Nb              2.42764            -0.00554            -1.66343
Nb             -0.00008             1.78705             3.15171
Nb             -0.00008             1.78705            -3.15171
Pd              0.00001             1.41416             0.00000
38
Pd IV/1 pbe0/def2-tzvp pos. B -2748.95148878
Nb             -0.01848            -0.00016             1.75134
Nb              1.64721             2.40513             0.00152
Nb             -1.70452             2.43274             0.02871
Nb              3.28962            -0.00014             1.69000
Pd             -3.05588            -0.00017             1.51524
O              -0.00349            -1.96213             1.27031
O              -4.44044            -0.00041             2.80670
O              -1.73346             4.18349             0.01478
O               1.69924             4.15218            -0.00156
O               4.52545            -0.00025             2.92396
O              -1.46553            -0.00028             2.86229
O               1.50162            -0.00026             2.78682
O              -2.89012             1.99323             1.41753
O               2.85024             1.91180            -1.41083
O               4.25754            -0.00001            -0.00159
O              -2.82726             1.91297            -1.43480
O               2.84749             1.91050             1.41660
O              -0.00347             1.96189             1.27070
O               1.39360            -0.00000             0.00325
Nb             -0.00386             0.00017            -1.71129
Nb             -1.70451            -2.43274             0.02816
Nb              1.64720            -2.40512             0.00111
Nb             -3.33238             0.00019            -1.66243
Nb              3.28565             0.00014            -1.69261
O               0.00595             1.95424            -1.25087
O               4.51720             0.00024            -2.93089
O               1.69922            -4.15217            -0.00222
O              -1.73347            -4.18349             0.01381
O              -4.57493             0.00032            -2.89496
O               1.49527             0.00027            -2.78133
O              -1.49298             0.00030            -2.76881
O               2.85022            -1.91156            -1.41117
O              -2.89013            -1.99353             1.41704
O              -4.29052             0.00003            -0.01962
O               2.84749            -1.91075             1.41627
O              -2.82728            -1.91263            -1.43522
O               0.00595            -1.95398            -1.25127
O              -1.37345             0.00001             0.02536
38
Pd IV/1 pbe0/def2-tzvp pos. C -2748.95717323
Nb              0.00288            -0.00265             1.72700
Nb              1.64262             2.45214             0.00024
Pd             -1.57525             2.13609             0.00021
Nb              3.29379             0.01489             1.68919
Nb             -3.33425             0.05894             1.68675
O               0.01044            -1.96156             1.26374
O              -4.55400             0.05798             2.94239
O              -1.67861             4.02460             0.00036
O               1.79554             4.19252             0.00042
O               4.52800             0.02164             2.92533
O              -1.50019             0.01282             2.77210
O               1.50731            -0.00141             2.78803
O              -2.94446             1.91070             1.39315
O               2.84846             1.91552            -1.40404
O               4.26559             0.00748             0.00002
O              -2.94446             1.91099            -1.39277
O               2.84844             1.91524             1.40444
O               0.05153             1.96727             1.29438
O               1.38992            -0.01010            -0.00001
Nb              0.00292            -0.00231            -1.72700
Nb             -1.68896            -2.40187            -0.00024
Nb              1.66486            -2.40228            -0.00023
Nb             -3.33422             0.05929            -1.68677
Nb              3.29381             0.01522            -1.68915
O               0.05154             1.96754            -1.29397
O               4.52804             0.02220            -2.92528
O               1.71543            -4.15083            -0.00041
O              -1.74111            -4.15321            -0.00041
O              -4.55394             0.05857            -2.94244
O               1.50733            -0.00084            -2.78803
O              -1.50016             0.01339            -2.77209
O               2.85999            -1.90371            -1.41384
O              -2.83687            -1.88878             1.42046
O              -4.30519            -0.08106            -0.00003
O               2.85999            -1.90400             1.41348
O              -2.83683            -1.88847            -1.42085
O               0.01045            -1.96130            -1.26414
O              -1.35035            -0.02065             0.00001
38
Rh III/1 pbe0/def2-tzvp pos. A -2731.8636454
O               0.00000             4.56573            -2.87714
O               0.00000             4.40447             3.04106
O               0.00000             4.21270             0.02112
O              -1.91519             2.82461            -1.45268
O              -1.95788             2.88341             1.37375
O              -4.18105             1.73200            -0.05362
O               1.91519             2.82461            -1.45268
O               1.95788             2.88341             1.37375
O               0.00000             1.49309            -2.83240
O               0.00000             1.42658            -0.06502
O               0.00000             1.52320             2.76021
O               4.18105             1.73200            -0.05362
O              -1.95507             0.00000            -1.30536
O              -2.07709             0.00000             1.21153
O               1.95507             0.00000            -1.30536
O              -4.18105            -1.73200            -0.05362
O               2.07709             0.00000             1.21153
O               0.00000            -1.49309            -2.83240
O               0.00000            -1.42658            -0.06502
O               0.00000            -1.52320             2.76021
O              -1.91519            -2.82461            -1.45268
O              -1.95788            -2.88341             1.37375
O               4.18105            -1.73200            -0.05362
O               1.91519            -2.82461            -1.45268
O               1.95788            -2.88341             1.37375
O               0.00000            -4.56573            -2.87714
O               0.00000            -4.21270             0.02112
O               0.00000            -4.40447             3.04106
Nb              0.00000             0.00000            -1.76749
Rh              0.00000             0.00000             1.41373
Nb              0.00000             3.30592            -1.64152
Nb              0.00000             3.14330             1.80440
Nb             -2.42333             1.65417             0.00287
Nb              2.42333             1.65417             0.00287
Nb             -2.42333            -1.65417             0.00287
Nb              2.42333            -1.65417             0.00287
Nb              0.00000            -3.30592            -1.64152
Nb              0.00000            -3.14330             1.80440
38
Rh III/1 pbe0/def2-tzvp pos. B -2731.78194365
O              -2.94897             4.52639             0.00000
O               2.91798             4.50903             0.00000
O              -0.01799             4.27885             0.00000
O              -1.43394             2.88470             1.92473
O               1.39699             2.87476             1.92116
O              -0.00956             1.72996             4.14951
O              -1.43394             2.88470            -1.92473
O               1.39699             2.87476            -1.92116
O              -2.80791             1.51920             0.00000
O              -0.04240             1.46621             0.00000
O               2.73089             1.50830             0.00000
O              -0.00956             1.72996            -4.14951
O              -1.27406             0.04468             1.95733
O               1.25723             0.02107             1.96801
O              -1.27406             0.04468            -1.95733
O              -0.05313            -1.70460             4.21304
O               1.25723             0.02107            -1.96801
O              -2.78322            -1.46487             0.00000
O               0.01085            -1.31151             0.00000
O               2.99445            -1.37126             0.00000
O              -1.43961            -2.80850             1.91104
O               1.42413            -2.82692             2.06085
O              -0.05313            -1.70460            -4.21304
O              -1.43961            -2.80850            -1.91104
O               1.42413            -2.82692            -2.06085
O              -2.89377            -4.57561             0.00000
O              -0.02727            -4.27830             0.00000
O               2.85460            -4.40398             0.00000
Nb             -1.72408             0.01447             0.00000
Nb              1.74403            -0.07166             0.00000
Nb             -1.70180             3.29187             0.00000
Nb              1.66795             3.27834             0.00000
Nb             -0.02043             1.66652             2.39675
Nb             -0.02043             1.66652            -2.39675
Nb              0.02650            -1.69123             2.45334
Nb              0.02650            -1.69123            -2.45334
Nb             -1.63289            -3.34470             0.00000
Rh              1.53853            -2.98969             0.00000
38
Rh III/1 pbe0/def2-tzvp pos. C -2731.78564317
O               0.01668            -4.53521             2.93350
O               0.01668            -4.53521            -2.93350
O               0.03373            -4.29130             0.00000
O              -1.89692            -2.90772             1.39929
O              -1.89692            -2.90772            -1.39929
O              -4.18620            -1.86288             0.00000
O               1.93426            -2.88243             1.41272
O               1.93426            -2.88243            -1.41272
O               0.02121            -1.52424             2.77481
O               0.01711            -1.44273             0.00000
O               0.02121            -1.52424            -2.77481
O               4.16985            -1.73222             0.00000
O              -1.97194            -0.13095             1.30723
O              -1.97194            -0.13095            -1.30723
O               1.96821            -0.04523             1.26664
O              -4.05552             1.78173             0.00000
O               1.96821            -0.04523            -1.26664
O              -0.01128             1.48387             2.77880
O               0.04666             1.28985             0.00000
O              -0.01128             1.48387            -2.77880
O              -1.86573             2.98869             1.42555
O              -1.86573             2.98869            -1.42555
O               4.16364             1.71198             0.00000
O               1.90281             2.79634             1.42247
O               1.90281             2.79634            -1.42247
O               0.00493             4.57108             2.96064
O               0.13725             4.30980             0.00000
O               0.00493             4.57108            -2.96064
Nb             -0.02926            -0.00387             1.71039
Nb             -0.02926            -0.00387            -1.71039
Nb              0.01100            -3.30225             1.68554
Nb              0.01100            -3.30225            -1.68554
Nb             -2.43897            -1.68015             0.00000
Nb              2.41469            -1.67078             0.00000
Rh             -2.12938             1.58049             0.00000
Nb              2.40264             1.65431             0.00000
Nb             -0.05416             3.34634             1.69563
Nb             -0.05416             3.34634            -1.69563
38
Ru II/1 pbe0/def2-tzvp pos. A -2716.28327591
O               4.48331             0.02831             2.94709
O              -4.48344            -0.02768             2.94693
O               1.44258             0.01028             2.78255
O              -1.44263            -0.00961             2.78248
O               2.81427             1.95555             1.44844
O              -2.83016             1.92884             1.46756
O              -0.00191             1.97409             1.26137
O               1.75087             4.20841             0.01183
O              -1.76513             4.20467             0.08941
O               2.83018            -1.92857             1.46809
O              -2.81432            -1.95521             1.44879
O               0.00190            -1.97378             1.26174
O               4.24630             0.00917             0.02766
O              -4.24634            -0.00917             0.02752
O               1.57201            -0.00410             0.07166
O              -1.57194             0.00404             0.07164
O              -0.01415             2.17209            -1.20575
O               2.91393             1.97840            -1.38691
O              -2.92543             1.99025            -1.36723
O               1.76496            -4.20456             0.09048
O              -1.75077            -4.20838             0.01277
O               2.92538            -1.99058            -1.36673
O               0.01410            -2.17248            -1.20539
O              -2.91387            -1.97869            -1.38654
O               4.44574            -0.01043            -2.99531
O              -4.44559             0.00979            -2.99552
O               1.56287            -0.00866            -2.72790
O              -1.56275             0.00805            -2.72793
Nb             -0.00003             0.00026             1.59793
Nb              3.25892             0.01887             1.65537
Nb             -3.25902            -0.01856             1.65522
Nb              1.65401             2.44473            -0.04554
Nb             -1.67054             2.44239            -0.01109
Nb              1.67045            -2.44231            -0.01044
Nb             -1.65392            -2.44472            -0.04505
Nb              3.15471            -0.00887            -1.77006
Nb             -3.15464             0.00840            -1.77020
Ru              0.00005            -0.00018            -1.32556
38
Ru II/1 pbe0/def2-tzvp pos. B -2716.20583818
O              -2.87602             4.58076             0.00000
O               2.99998             4.38544             0.00000
O               0.02829             4.21629             0.00000
O              -1.45079             2.88034             1.93199
O               1.38165             2.84136             1.94058
O              -0.04192             1.72572             4.16249
O              -1.45079             2.88034            -1.93199
O               1.38165             2.84136            -1.94058
O              -2.84019             1.53622             0.00000
O              -0.07402             1.43592             0.00000
O               2.73643             1.45837             0.00000
O              -0.04192             1.72572            -4.16249
O              -1.32500             0.04501             1.96614
O               1.20190             0.00165             1.99130
O              -1.32500             0.04501            -1.96614
O              -0.12614            -1.71601             4.23618
O               1.20190             0.00165            -1.99130
O              -2.83374            -1.47114             0.00000
O              -0.11592            -1.35414             0.00000
O               3.14463            -1.28675             0.00000
O              -1.44473            -2.84385             1.93089
O               1.47681            -2.76273             2.14772
O              -0.12614            -1.71601            -4.23618
O              -1.44473            -2.84385            -1.93089
O               1.47681            -2.76273            -2.14772
O              -2.83016            -4.61288             0.00000
O               0.03527            -4.19606             0.00000
O               3.01560            -4.07954             0.00000
Nb             -1.77615             0.01698             0.00000
Nb              1.64741            -0.22835             0.00000
Nb             -1.65431             3.30503             0.00000
Nb              1.75327             3.13274             0.00000
Nb             -0.04558             1.64678             2.40151
Nb             -0.04558             1.64678            -2.40151
Nb              0.01086            -1.70557             2.47187
Nb              0.01086            -1.70557            -2.47187
Nb             -1.58938            -3.34248             0.00000
Ru              1.62187            -2.75144             0.00000
38
Ru II/1 pbe0/def2-tzvp pos. C  -2716.22187039
O               4.64152             0.75298            -2.95862
O              -4.26164            -1.10405            -2.95564
O               1.68590             0.19928            -2.75126
O              -1.35484            -0.17915            -2.72007
O               3.39439            -1.42613            -1.41742
O              -2.15286            -2.45804            -1.42009
O               0.61956            -1.96347            -1.27026
O               2.68622            -3.83203            -0.01314
O              -0.65384            -4.46373             0.00783
O               2.75940             2.37451            -1.39611
O              -3.55188             1.14139            -1.34600
O               0.07331             1.93249            -1.34429
O               4.41998             0.68562            -0.01061
O              -4.00091            -1.15180             0.01025
O               1.63432             0.22081            -0.00163
O              -1.05436            -0.33598             0.00730
O               0.62972            -1.96751             1.26963
O               3.40680            -1.43032             1.39442
O              -2.14582            -2.45422             1.43439
O               1.11532             4.37974             0.00539
O              -5.19944             3.71439             0.00368
O               2.77148             2.37006             1.39084
O               0.09334             1.92844             1.36289
O              -3.51040             1.15661             1.34134
O               4.66188             0.74415             2.93840
O              -4.24322            -1.07154             2.97040
O               1.70841             0.18881             2.75013
O              -1.33463            -0.18094             2.73368
Nb              0.14959             0.06144            -1.65649
Nb              3.42475             0.54776            -1.69902
Nb             -3.12812            -0.65650            -1.67581
Nb              2.28037            -2.11515            -0.00749
Nb             -0.93530            -2.71033             0.00503
Nb              1.40707             2.63839             0.00246
Nb              3.43665             0.54319             1.68635
Nb             -3.11005            -0.64414             1.68297
Nb              0.16445             0.05647             1.66406
Ru             -3.95379             2.52888            -0.00473
38
Ru III/2 pbe0/def2-tzvp pos. A  -2716.21542413
O               4.55549            -0.01929            -2.88435
O              -4.55559             0.01898            -2.88419
O               1.48964            -0.00679            -2.83256
O              -1.48974             0.00594            -2.83250
O               2.81350            -1.91804            -1.44100
O              -2.82171            -1.89885            -1.45436
O              -0.00036            -1.95436            -1.30175
O               1.73948            -4.18923            -0.03415
O              -1.74491            -4.18724            -0.09472
O               2.82167             1.89886            -1.45502
O              -2.81356             1.91805            -1.44146
O               0.00031             1.95348            -1.30197
O               4.21701            -0.00454             0.01918
O              -4.21700             0.00498             0.01933
O               1.41063             0.00028            -0.04950
O              -1.41063            -0.00161            -0.04945
O              -0.00851            -2.13755             1.21518
O               2.88907            -1.95370             1.38026
O              -2.89520            -1.96525             1.36392
O               1.74411             4.18729            -0.09573
O              -1.73869             4.18928            -0.03505
O               2.89508             1.96580             1.36335
O               0.00856             2.13754             1.21472
O              -2.88886             1.95426             1.37990
O               4.42772             0.01143             3.02713
O              -4.42762            -0.01051             3.02728
O               1.53373             0.00912             2.73611
O              -1.53364            -0.00849             2.73617
Nb             -0.00003            -0.00047            -1.76329
Nb              3.29742            -0.01232            -1.64721
Nb             -3.29747             0.01239            -1.64710
Nb              1.64427            -2.43244             0.02733
Nb             -1.65141            -2.43173             0.00223
Nb              1.65131             2.43171             0.00162
Nb             -1.64416             2.43241             0.02683
Nb              3.17050             0.00851             1.78889
Nb             -3.17045            -0.00798             1.78900
Ru              0.00002            -0.00004             1.45297
38
Ru III/2 pbe0/def2-tzvp pos. B  -2716.15709552
O              -2.92391             4.53189             0.00000
O               2.95047             4.44347             0.00000
O              -0.00557             4.23416             0.00000
O              -1.45342             2.85975             1.92684
O               1.38359             2.86229             1.93367
O              -0.02816             1.70963             4.15284
O              -1.45342             2.85975            -1.92684
O               1.38359             2.86229            -1.93367
O              -2.83430             1.50019             0.00000
O              -0.07348             1.43903             0.00000
O               2.71052             1.47692             0.00000
O              -0.02816             1.70963            -4.15284
O              -1.29769             0.01673             1.96558
O               1.22711             0.01568             1.97194
O              -1.29769             0.01673            -1.96558
O              -0.09374            -1.72279             4.25115
O               1.22711             0.01568            -1.97194
O              -2.78148            -1.49119             0.00000
O              -0.01770            -1.36092             0.00000
O               3.12191            -1.30375             0.00000
O              -1.44219            -2.84072             1.92481
O               1.41701            -2.73876             2.05344
O              -0.09374            -1.72279            -4.25115
O              -1.44219            -2.84072            -1.92481
O               1.41701            -2.73876            -2.05344
O              -2.81694            -4.62549             0.00000
O               0.04571            -4.25787             0.00000
O               2.97744            -4.11055             0.00000
Nb             -1.74896             0.00483             0.00000
Nb              1.70628            -0.15876             0.00000
Nb             -1.68769             3.28136             0.00000
Nb              1.70101             3.20806             0.00000
Nb             -0.02823             1.65459             2.39750
Nb             -0.02823             1.65459            -2.39750
Nb             -0.02490            -1.67687             2.48946
Nb             -0.02490            -1.67687            -2.48946
Nb             -1.57326            -3.37197             0.00000
Ru              1.63278            -2.86531             0.00000
38
Ru III/2 pbe0/def2-tzvp pos. C -2716.15864792
O              -4.58103             0.13961             2.89446
O               4.53262            -0.16861             2.94547
O              -1.53710             0.03600             2.84271
O               1.47398            -0.06993             2.80564
O              -2.92629            -1.80883             1.41260
O               2.70873            -2.05413             1.42287
O              -0.12395            -1.97887             1.30020
O              -1.90894            -4.09355            -0.02859
O               1.50902            -4.27360             0.02523
O              -2.81226             2.00433             1.45105
O               3.00992             1.69698             1.33408
O              -0.02954             1.91008             1.26886
O              -4.25838             0.14621            -0.01508
O               4.32015            -0.37442            -0.01061
O              -1.40474             0.05373             0.03583
O               1.35654            -0.14404             0.04742
O              -0.11365            -1.97095            -1.22934
O              -2.96492            -1.79958            -1.41376
O               2.72264            -2.09102            -1.42212
O              -1.68511             4.29275             0.12547
O               1.74222             3.81241            -0.12698
O              -2.88002             2.07225            -1.33038
O              -0.15887             2.11633            -1.38727
O               3.04446             1.63092            -1.48012
O              -4.44322             0.21075            -2.98743
O               4.61096            -0.30349            -2.97840
O              -1.48637             0.10141            -2.69946
O               1.49163            -0.08737            -2.75983
Nb             -0.04341            -0.02729             1.77577
Nb             -3.32336             0.11474             1.66493
Nb              3.31613            -0.10516             1.66660
Nb             -1.75918            -2.34050            -0.03649
Nb              1.53718            -2.51064             0.00098
Nb             -1.59498             2.53952             0.03252
Nb             -3.22007             0.16185            -1.72676
Nb              3.38278            -0.18455            -1.71580
Nb              0.10066             0.14277            -1.59148
Ru              1.56472             1.99495            -0.11284
38
Tc VII/1 pbe0/def2-tzvp pos. A  -2701.60550067
O              -0.00007            -3.00361             4.54450
O              -0.00007            -3.00361            -4.54450
O               0.00039            -2.70966             1.52205
O               0.00039            -2.70966            -1.52205
O              -1.89791            -1.38448             2.89663
O              -1.89791            -1.38448            -2.89663
O              -1.94890            -1.18043             0.00000
O              -4.11220             0.07825             1.68555
O              -4.11220             0.07825            -1.68555
O               1.89806            -1.38421             2.89690
O               1.89806            -1.38421            -2.89690
O               1.94944            -1.17996             0.00000
O              -0.00007            -0.04542             4.34433
O              -0.00007            -0.04542            -4.34433
O               0.00033             0.07123             1.32743
O               0.00033             0.07123            -1.32743
O              -1.80885             1.34319             0.00000
O              -1.84773             1.46136             2.81978
O              -1.84773             1.46136            -2.81978
O               4.11222             0.07874             1.68611
O               4.11222             0.07874            -1.68611
O               1.84722             1.46169             2.81946
O               1.80878             1.34368             0.00000
O               1.84722             1.46169            -2.81946
O              -0.00024             2.88049             4.62829
O              -0.00024             2.88049            -4.62829
O              -0.00012             2.72011             1.38202
O              -0.00012             2.72011            -1.38202
Nb              0.00020            -1.68771             0.00000
Nb             -0.00003            -1.75753             3.35633
Nb             -0.00003            -1.75753            -3.35633
Nb             -2.38572            -0.00286             1.70297
Nb             -2.38572            -0.00286            -1.70297
Nb              2.38577            -0.00279             1.70316
Nb              2.38577            -0.00279            -1.70316
Nb             -0.00022             1.62202             3.44358
Nb             -0.00022             1.62202            -3.44358
Tc              0.00016             1.73412             0.00000
38
Tc VII/1 pbe0/def2-tzvp pos. B  -2701.63530252
O              -2.92464             4.56029             0.00000
O               2.90997             4.58261             0.00000
O              -0.00654             4.24706             0.00000
O              -1.41811             2.81728             1.89029
O               1.40704             2.84238             1.89553
O              -0.00616             1.68324             4.15541
O              -1.41811             2.81728            -1.89029
O               1.40704             2.84238            -1.89553
O              -2.77260             1.47988             0.00000
O              -0.00989             1.27542             0.00000
O               2.76404             1.49992             0.00000
O              -0.00616             1.68324            -4.15541
O              -1.27767            -0.05646             1.97039
O               1.25955            -0.02240             1.94811
O              -1.27767            -0.05646            -1.97039
O               0.10802            -1.74261             4.11106
O               1.25955            -0.02240            -1.94811
O              -2.77445            -1.55215             0.00000
O              -0.00897            -1.43029             0.00000
O               2.67838            -1.59163             0.00000
O              -1.30372            -2.94955             1.89304
O               1.45609            -2.86133             1.75589
O               0.10802            -1.74261            -4.11106
O              -1.30372            -2.94955            -1.89304
O               1.45609            -2.86133            -1.75589
O              -2.88647            -4.55246             0.00000
O               0.14534            -4.19388             0.00000
O               2.86340            -4.39446             0.00000
Nb             -1.72763             0.00832             0.00000
Nb              1.71289             0.02506             0.00000
Nb             -1.71107             3.32832             0.00000
Nb              1.70711             3.34113             0.00000
Nb              0.00569             1.67409             2.42381
Nb              0.00569             1.67409            -2.42381
Nb             -0.02686            -1.62170             2.39643
Nb             -0.02686            -1.62170            -2.39643
Nb             -1.75682            -3.25125             0.00000
Tc              1.65375            -3.27030             0.00000
38
Tc VII/1 pbe0/def2-tzvp pos. C  -2701.63831084
O              -0.06501             4.54375             2.91698
O              -0.06501             4.54375            -2.91698
O              -0.04782             4.22399             0.00000
O               1.86878             2.83822             1.42508
O               1.86878             2.83822            -1.42508
O               4.15020             1.73631             0.00000
O              -1.93385             2.78273             1.41541
O              -1.93385             2.78273            -1.41541
O              -0.00662             1.47378             2.76732
O              -0.01717             1.28543             0.00000
O              -0.00662             1.47378            -2.76732
O              -4.18110             1.62056             0.00000
O               1.97426            -0.04054             1.21463
O               1.97426            -0.04054            -1.21463
O              -1.96251            -0.09611             1.25973
O               4.05254            -1.41796             0.00000
O              -1.96251            -0.09611            -1.25973
O               0.09165            -1.54075             2.73725
O               0.06901            -1.42362             0.00000
O               0.09165            -1.54075            -2.73725
O               2.04377            -2.64169             1.31082
O               2.04377            -2.64169            -1.31082
O              -4.15201            -1.78631             0.00000
O              -1.87904            -2.95343             1.39987
O              -1.87904            -2.95343            -1.39987
O               0.14744            -4.50680             2.90018
O               0.26292            -4.18216             0.00000
O               0.14744            -4.50680            -2.90018
Nb             -0.04195            -0.00112             1.71457
Nb             -0.04195            -0.00112            -1.71457
Nb             -0.04459             3.30839             1.70798
Nb             -0.04459             3.30839            -1.70798
Nb              2.41752             1.71938             0.00000
Nb             -2.45034             1.62487             0.00000
Tc              2.40598            -1.55282             0.00000
Nb             -2.43282            -1.72731             0.00000
Nb             -0.01005            -3.27946             1.69775
Nb             -0.01005            -3.27946            -1.69775
38
Zr IV/1 pbe0/def2-tzvp pos. A  -2668.50709372
O              -4.51615             0.00940            -2.93506
O              -4.24507             0.00120            -0.02158
O              -2.82792             1.91942            -1.43720
O              -4.59692            -0.00850             2.89961
O              -1.73951             4.17913            -0.01987
O              -2.89118             1.92733             1.37978
O              -2.82977            -1.90903            -1.44484
O              -1.48183             0.00367            -2.79169
O              -2.89292            -1.93648             1.37073
O              -1.39404             0.00020            -0.00758
O              -0.00086             1.96784            -1.27783
O              -1.65614            -0.00594             2.84265
O              -1.73898            -4.17805            -0.06009
O               0.00258             2.06790             1.23788
O               1.73900             4.17805            -0.06000
O               0.00086            -1.96779            -1.27791
O               1.48183            -0.00357            -2.79169
O              -0.00258            -2.06787             1.23779
O               1.39404            -0.00019            -0.00758
O               2.82979             1.90908            -1.44482
O               1.65615             0.00571             2.84265
O               2.89286             1.93641             1.37079
O               2.82788            -1.91938            -1.43723
O               1.73948            -4.17913            -0.01993
O               4.51614            -0.00940            -2.93507
O               2.89124            -1.92741             1.37972
O               4.24507            -0.00119            -0.02159
O               4.59693             0.00845             2.89960
Nb             -0.00000             0.00001            -1.70426
Zr              0.00000             0.00009             1.75541
Nb             -3.28501             0.00645            -1.68501
Nb             -3.28849            -0.00626             1.73315
Nb             -1.66169             2.42840             0.00690
Nb             -1.66241            -2.42787            -0.00746
Nb              1.66244             2.42787            -0.00745
Nb              1.66166            -2.42840             0.00690
Nb              3.28501            -0.00645            -1.68502
Nb              3.28849             0.00619             1.73314
38
Zr IV/1 pbe0/def2-tzvp pos. B -2668.4842622
O              -2.90060            -4.55445             0.00000
O               2.95954            -4.50432             0.00000
O               0.02722            -4.26726             0.00000
O              -1.39484            -2.88614             1.91926
O               1.43082            -2.85366             1.91584
O               0.02065            -1.73455             4.15904
O              -1.39484            -2.88614            -1.91926
O               1.43082            -2.85366            -1.91584
O              -2.76837            -1.53995             0.00000
O               0.00391            -1.42168             0.00000
O               2.77126            -1.49151             0.00000
O               0.02065            -1.73455            -4.15904
O              -1.26709            -0.04294             1.95847
O               1.25608            -0.00213             1.96875
O              -1.26709            -0.04294            -1.95847
O              -0.08766             1.68846             4.17914
O               1.25608            -0.00213            -1.96875
O              -2.80014             1.44836             0.00000
O              -0.00466             1.34925             0.00000
O               2.83044             1.45709             0.00000
O              -1.46238             2.81597             1.90694
O               1.38164             2.86391             2.01623
O              -0.08766             1.68846            -4.17914
O              -1.46238             2.81597            -1.90694
O               1.38164             2.86391            -2.01623
O              -3.01102             4.49231             0.00000
O              -0.11453             4.32841             0.00000
O               3.05929             4.68281             0.00000
Nb             -1.71553            -0.01513             0.00000
Nb              1.71145             0.02798             0.00000
Nb             -1.67316            -3.30887             0.00000
Nb              1.71074            -3.27956             0.00000
Nb              0.00496            -1.66959             2.41078
Nb              0.00496            -1.66959            -2.41078
Nb             -0.00713             1.68121             2.42623
Nb             -0.00713             1.68121            -2.42623
Nb             -1.70583             3.31978             0.00000
Zr              1.75722             3.37799             0.00000
38
Zr IV/1 pbe0/def2-tzvp pos. C -2668.48215796
O              -4.53502             0.02592             2.93394
O              -4.53574             0.02705            -2.93329
O              -4.27081             0.01935             0.00027
O              -2.87217             1.93040             1.40978
O              -2.87234             1.93092            -1.40913
O              -1.67931             4.16140             0.00079
O              -2.88934            -1.90000             1.41176
O              -2.88970            -1.89940            -1.41202
O              -1.51445            -0.00023             2.76594
O              -1.41354             0.01248             0.00007
O              -1.51490             0.00021            -2.76575
O              -1.76818            -4.15048            -0.00153
O              -0.04225             1.96311             1.29083
O              -0.04250             1.96318            -1.29074
O              -0.04774            -1.96390             1.26120
O               1.88266             4.33567            -0.00072
O              -0.04776            -1.96386            -1.26130
O               1.49048            -0.02439             2.78086
O               1.34186            -0.01401            -0.00004
O               1.49000            -0.02475            -2.78102
O               2.98319             1.85038             1.48700
O               2.98296             1.84987            -1.48760
O               1.66052            -4.18589             0.00151
O               2.79603            -1.94693             1.41768
O               2.79567            -1.94751            -1.41754
O               4.55977            -0.11527             2.94393
O               4.27699            -0.11493            -0.00026
O               4.55906            -0.11617            -2.94451
Nb              0.00536             0.01771             1.70601
Nb              0.00500             0.01781            -1.70600
Nb             -3.30092             0.01986             1.69486
Nb             -3.30137             0.02063            -1.69448
Nb             -1.65412             2.41171             0.00042
Nb             -1.69311            -2.40248            -0.00052
Zr              1.72272             2.49767            -0.00038
Nb              1.63024            -2.43075             0.00040
Nb              3.32570            -0.01625             1.70262
Nb              3.32525            -0.01689            -1.70297
38
Au III/3 pbe0/def2-tzvp pos. A  -2756.88929593
O              -0.00021            -3.01049             4.53777
O              -0.00021            -3.01049            -4.53777
O              -0.00012            -2.91592             1.48012
O              -0.00012            -2.91592            -1.48012
O              -1.91719            -1.55177             2.82341
O              -1.91719            -1.55177            -2.82341
O              -1.95916            -1.38007             0.00000
O              -4.19138            -0.17281             1.75764
O              -4.19138            -0.17281            -1.75764
O               1.91664            -1.55184             2.82334
O               1.91664            -1.55184            -2.82334
O               1.95965            -1.38060             0.00000
O              -0.00027            -0.10576             4.23613
O              -0.00027            -0.10576            -4.23613
O               0.00072            -0.15724             1.44727
O               0.00072            -0.15724            -1.44727
O              -2.21592             1.13309             0.00000
O              -1.94575             1.27635             2.88985
O              -1.94575             1.27635            -2.88985
O               4.19138            -0.17293             1.75913
O               4.19138            -0.17293            -1.75913
O               1.94544             1.27618             2.89012
O               2.21673             1.13268             0.00000
O               1.94544             1.27618            -2.89012
O              -0.00029             2.83397             4.56381
O              -0.00029             2.83397            -4.56381
O               0.00027             2.84107             1.69756
O               0.00027             2.84107            -1.69756
Nb              0.00049            -1.83189             0.00000
Nb             -0.00020            -1.75245             3.29675
Nb             -0.00020            -1.75245            -3.29675
Nb             -2.43655            -0.09329             1.65936
Nb             -2.43655            -0.09329            -1.65936
Nb              2.43667            -0.09309             1.65961
Nb              2.43667            -0.09309            -1.65961
Nb             -0.00029             1.69573             3.21923
Nb             -0.00029             1.69573            -3.21923
Au              0.00016             1.53899             0.00000
38
Au III/3 pbe0/def2-tzvp pos. B  -2756.86494876
O               2.63548            -5.06350             0.00000
O              -3.19246            -4.64659             0.00000
O              -0.25838            -4.62071             0.00000
O               1.23228            -3.31098             1.93233
O              -1.56495            -3.08990             1.92826
O              -0.08323            -2.01605             4.14486
O               1.23228            -3.31098            -1.93233
O              -1.56495            -3.08990            -1.92826
O               2.70952            -2.07886             0.00000
O              -0.03384            -1.82746             0.00000
O              -2.79377            -1.70306             0.00000
O              -0.08323            -2.01605            -4.14486
O               1.30395            -0.48052             1.94308
O              -1.24022            -0.19263             1.96259
O               1.30395            -0.48052            -1.94308
O               0.19270             1.38152             4.08668
O              -1.24022            -0.19263            -1.96259
O               2.98830             0.84648             0.00000
O               0.11959             0.95676             0.00000
O              -3.10367             1.00060             0.00000
O               1.76209             2.34771             1.86332
O              -1.04826             2.84405             2.02874
O               0.19270             1.38152            -4.08668
O               1.76209             2.34771            -1.86332
O              -1.04826             2.84405            -2.02874
O               3.69170             3.73738             0.00000
O               0.88268             4.19906             0.00000
O              -3.00332             4.50197             0.00000
Nb              1.73277            -0.48417             0.00000
Nb             -1.76410            -0.12223             0.00000
Nb              1.47951            -3.73480             0.00000
Nb             -1.86414            -3.48914             0.00000
Nb             -0.06968            -1.96309             2.38745
Nb             -0.06968            -1.96309            -2.38745
Nb              0.10338             1.45210             2.31963
Nb              0.10338             1.45210            -2.31963
Nb              2.17697             2.83455             0.00000
Au             -1.12620             4.10861             0.00000
38
Au III/3 pbe0/def2-tzvp pos. C  -2756.88174213
O              -4.43987            -1.12704            -3.25860
O              -4.96135            -0.69370             2.59233
O              -4.47138            -0.81977            -0.31992
O              -2.60085            -2.49855            -1.42362
O              -2.84641            -2.29390             1.33537
O              -0.97495            -4.29582             0.25100
O              -3.44845             1.23909            -1.79696
O              -3.69980             1.44540             0.99834
O              -1.55046            -0.36886            -2.85826
O              -1.71506            -0.18446            -0.11806
O              -2.03844             0.04111             2.60136
O              -2.98830             3.78446            -0.52493
O               0.04351            -1.88898            -1.19626
O              -0.20170            -1.68962             1.49900
O              -0.72604             1.95637            -1.46454
O               3.35000            -3.70559             1.64309
O              -0.95396             2.14775             1.05045
O               1.43277             0.23373            -2.62935
O               0.93003             0.52201             0.06488
O               0.95491             0.63781             2.81478
O               3.49108            -0.95545            -1.09165
O               3.31413            -0.72402             1.95399
O               0.26958             4.60519            -0.29750
O               2.02196             2.60638            -1.41962
O               1.76714             2.81509             1.39995
O               4.28982             1.28252            -2.66496
O               3.77659             1.41151             0.25514
O               3.75981             1.76429             3.20782
Nb             -0.12850            -0.06194            -1.65867
Nb             -0.41997             0.18456             1.64317
Nb             -3.35036            -0.75083            -1.92770
Nb             -3.64903            -0.50114             1.43468
Nb             -1.35991            -2.58137             0.09147
Nb             -2.50657             2.09755            -0.35944
Au              3.39239            -2.23187             0.41484
Nb              0.64402             2.88409            -0.13240
Nb              3.05710             0.86762            -1.48066
Nb              2.77480             1.11883             1.90284
38
Hf IV/1 pbe0/def2-tzvp pos. A  -2669.47996725
O              -4.52406            -0.01023             3.00847
O              -4.24073            -0.00139             0.09767
O              -2.82862            -1.92035             1.51889
O              -4.58711             0.00984            -2.82909
O              -1.73913            -4.18369             0.10315
O              -2.88840            -1.92920            -1.29707
O              -2.83069             1.90903             1.52697
O              -1.48500            -0.00404             2.87540
O              -2.88984             1.93892            -1.28730
O              -1.39105            -0.00042             0.08894
O              -0.00068            -1.96622             1.36166
O              -1.65088             0.00624            -2.75859
O              -1.73858             4.18257             0.14671
O               0.00265            -2.06803            -1.15473
O               1.73859            -4.18256             0.14674
O               0.00067             1.96620             1.36177
O               1.48500             0.00392             2.87540
O              -0.00265             2.06803            -1.15461
O               1.39105             0.00044             0.08894
O               2.83074            -1.90904             1.52694
O               1.65088            -0.00602            -2.75859
O               2.88975            -1.93886            -1.28733
O               2.82856             1.92034             1.51892
O               1.73913             4.18369             0.10313
O               4.52406             0.01029             3.00847
O               2.88849             1.92926            -1.29704
O               4.24073             0.00141             0.09767
O               4.58711            -0.00993            -2.82910
Nb              0.00000             0.00009             1.79515
Hf             -0.00000            -0.00007            -1.64032
Nb             -3.28953            -0.00715             1.76197
Nb             -3.27925             0.00717            -1.66196
Nb             -1.66340            -2.43315             0.07660
Nb             -1.66385             2.43266             0.09270
Nb              1.66382            -2.43266             0.09279
Nb              1.66343             2.43315             0.07651
Nb              3.28953             0.00720             1.76197
Nb              3.27926            -0.00721            -1.66196
38
Hf IV/1 pbe0/def2-tzvp pos. B  -2669.45129288
O               2.68035             4.89263             0.00000
O              -3.16002             4.47813             0.00000
O              -0.22158             4.42338             0.00000
O               1.28296             3.13006             1.91815
O              -1.53268             2.92535             1.91760
O              -0.04429             1.87776             4.15933
O               1.28296             3.13006            -1.91815
O              -1.53268             2.92535            -1.91760
O               2.73641             1.87260             0.00000
O              -0.02516             1.58070             0.00000
O              -2.79257             1.48185             0.00000
O              -0.04429             1.87776            -4.15933
O               1.33413             0.28421             1.95663
O              -1.18336             0.08951             1.96558
O               1.33413             0.28421            -1.95663
O               0.24956            -1.50120             4.17985
O              -1.18336             0.08951            -1.96558
O               2.95851            -1.10392             0.00000
O               0.15851            -1.18930             0.00000
O              -2.65484            -1.47061             0.00000
O               1.70805            -2.55326             1.91067
O              -1.12852            -2.77960             2.01547
O               0.24956            -1.50120            -4.17985
O               1.70805            -2.55326            -1.91067
O              -1.12852            -2.77960            -2.01547
O               3.36284            -4.12545             0.00000
O               0.46213            -4.14399             0.00000
O              -2.67295            -4.69714             0.00000
Nb              1.78187             0.28662             0.00000
Nb             -1.63725             0.03528             0.00000
Nb              1.53480             3.57249             0.00000
Nb             -1.83950             3.33247             0.00000
Nb             -0.03703             1.82866             2.41106
Nb             -0.03703             1.82866            -2.41106
Nb              0.18377            -1.51154             2.42741
Nb              0.18377            -1.51154            -2.42741
Nb              1.98720            -3.03789             0.00000
Hf             -1.45238            -3.29594             0.00000
38
Hf IV/1 pbe0/def2-tzvp pos. C  -2669.44876623
O               4.61468            -0.18845             2.93012
O               4.61348            -0.19042            -2.93114
O               4.35087            -0.16591            -0.00047
O               2.83814            -1.99245             1.40748
O               2.83751            -1.99354            -1.40682
O               1.51201            -4.15267             0.00282
O               3.08292             1.83220             1.41209
O               3.08251             1.83131            -1.41347
O               1.60102             0.01441             2.77024
O               1.49735             0.01183            -0.00008
O               1.60023             0.01338            -2.77053
O               2.09108             4.14881            -0.00126
O               0.00924            -1.85200             1.29108
O               0.00918            -1.85240            -1.29053
O               0.25347             2.06499             1.26190
O              -2.01974            -4.08672            -0.00235
O               0.25304             2.06471            -1.26229
O              -1.39564             0.22934             2.78024
O              -1.25643             0.19690             0.00015
O              -1.39632             0.22920            -2.77984
O              -3.00070            -1.54865             1.48867
O              -3.00125            -1.54804            -1.48840
O              -1.30286             4.38704             0.00036
O              -2.58414             2.22551             1.41718
O              -2.58450             2.22583            -1.41660
O              -4.45606             0.50577             2.94761
O              -4.17969             0.49283             0.00055
O              -4.45712             0.50658            -2.94645
Nb              0.08552             0.09630             1.71059
Nb              0.08502             0.09583            -1.71050
Nb              3.38190            -0.11015             1.69331
Nb              3.38118            -0.11141            -1.69392
Nb              1.59362            -2.40442             0.00089
Nb              1.92230             2.40732            -0.00077
Hf             -1.76533            -2.24324            -0.00035
Nb             -1.39090             2.63511             0.00023
Nb             -3.23381             0.33247             1.70323
Nb             -3.23445             0.33305            -1.70251
38
Hg II/1 pbe0/def2-tzvp pos. A  -2774.65830832
O               0.04577             3.05357             4.54921
O               0.04577             3.05357            -4.54921
O              -0.00640             2.88652             1.46754
O              -0.00640             2.88652            -1.46754
O               1.90729             1.56279             2.78662
O               1.90729             1.56279            -2.78662
O               1.95763             1.37697             0.00000
O               4.26484             0.26361             1.88962
O               4.26484             0.26361            -1.88962
O              -1.86310             1.55901             2.90266
O              -1.86310             1.55901            -2.90266
O              -1.98480             1.38507             0.00000
O               0.08997             0.11862             4.26768
O               0.08997             0.11862            -4.26768
O              -0.01939             0.07394             1.41405
O              -0.01939             0.07394            -1.41405
O               2.50502            -1.04708             0.00000
O               1.96467            -1.26737             2.85077
O               1.96467            -1.26737            -2.85077
O              -4.27769             0.27001             1.93164
O              -4.27769             0.27001            -1.93164
O              -1.91222            -1.28724             2.95127
O              -2.55662            -0.99305             0.00000
O              -1.91222            -1.28724            -2.95127
O               0.02918            -2.80571             4.57120
O               0.02918            -2.80571            -4.57120
O               0.02541            -2.89044             1.69977
O               0.02541            -2.89044            -1.69977
Nb             -0.02643             1.78117             0.00000
Nb              0.00192             1.77803             3.31359
Nb              0.00192             1.77803            -3.31359
Nb              2.51567             0.10194             1.65217
Nb              2.51567             0.10194            -1.65217
Nb             -2.53190             0.09607             1.66975
Nb             -2.53190             0.09607            -1.66975
Nb             -0.01756            -1.64499             3.23645
Nb             -0.01756            -1.64499            -3.23645
Hg              0.00441            -1.63183             0.00000
38
Hg II/1 pbe0/def2-tzvp pos. B  -2774.79498631
O               2.74471            -5.17812             0.00000
O              -3.10909            -4.97774             0.00000
O              -0.17516            -4.85088             0.00000
O               1.27159            -3.50374             1.93769
O              -1.53936            -3.38138             1.93156
O              -0.09776            -2.27185             4.14840
O               1.27159            -3.50374            -1.93769
O              -1.53937            -3.38138            -1.93156
O               2.68311            -2.19621             0.00000
O              -0.06677            -2.07719             0.00000
O              -2.82644            -2.02000             0.00000
O              -0.09776            -2.27184            -4.14840
O               1.23736            -0.68090             1.93915
O              -1.32070            -0.49510             1.97510
O               1.23736            -0.68090            -1.93915
O               0.19343             1.12082             4.11212
O              -1.32070            -0.49510            -1.97510
O               2.84465             0.75209             0.00000
O              -0.04061             0.70449             0.00000
O              -3.17136             0.72968             0.00000
O               1.49912             2.28494             1.78921
O              -1.36746             2.43443             2.21197
O               0.19343             1.12082            -4.11212
O               1.49912             2.28494            -1.78921
O              -1.36746             2.43443            -2.21197
O               3.67955             3.48074             0.00000
O               1.05658             4.42861             0.00000
O              -2.40424             6.35029            -0.00000
Nb              1.65350            -0.61810             0.00000
Nb             -1.83456            -0.40353             0.00000
Nb              1.53240            -3.89320             0.00000
Nb             -1.81924            -3.76960             0.00000
Nb             -0.08032            -2.19915             2.38766
Nb             -0.08032            -2.19915            -2.38766
Nb             -0.07057             1.22286             2.35244
Nb             -0.07057             1.22286            -2.35244
Nb              2.04112             2.81561             0.00000
Hg             -0.72647             5.39260            -0.00000
38
Hg II/1 pbe0/def2-tzvp pos. C  -2774.77613762
O              -1.21715            -4.65546             2.94836
O              -1.21715            -4.65546            -2.94836
O              -1.11244            -4.44264             0.00000
O              -2.55306            -2.56277             1.38767
O              -2.55306            -2.56277            -1.38767
O              -4.30516            -0.63951             0.00000
O               1.11990            -3.72510             1.40570
O               1.11990            -3.72510            -1.40570
O              -0.24651            -1.81385             2.75369
O              -0.27055            -1.75060             0.00000
O              -0.24651            -1.81385            -2.75369
O               3.60022            -3.35618             0.00000
O              -1.73489             0.03329             1.35683
O              -1.73489             0.03329            -1.35683
O               2.03460            -1.05528             1.26906
O              -4.19001             3.92790             0.00000
O               2.03460            -1.05528            -1.26906
O               0.57412             1.12220             2.75195
O               0.65058             0.84131             0.00000
O               0.57412             1.12220            -2.75195
O              -0.52798             3.45175             1.56238
O              -0.52798             3.45175            -1.56238
O               4.69142            -0.11441             0.00000
O               2.89634             1.63810             1.42439
O               2.89634             1.63810            -1.42439
O               1.88794             3.91724             2.96579
O               1.75549             3.65997             0.00000
O               1.88794             3.91724            -2.96579
Nb              0.11372            -0.30408             1.66553
Nb              0.11372            -0.30408            -1.66553
Nb             -0.83967            -3.47488             1.69099
Nb             -0.83967            -3.47488            -1.69099
Nb             -2.61783            -1.17023             0.00000
Nb              1.95628            -2.71052             0.00000
Hg             -2.22158             3.62933             0.00000
Nb              2.98904             0.41355             0.00000
Nb              1.21388             2.86677             1.70649
Nb              1.21388             2.86677            -1.70649
38
Ir III/1 pbe0/def2-tzvp pos. A  -2725.65347739
O               0.00000             4.56072            -2.94761
O               0.00000             4.42129             2.97015
O               0.00000             4.22277            -0.04975
O              -1.91904             2.82799            -1.52275
O              -1.95789             2.88886             1.30634
O              -4.18264             1.73637            -0.12327
O               1.91904             2.82799            -1.52275
O               1.95789             2.88886             1.30634
O               0.00000             1.48784            -2.90478
O               0.00000             1.45323            -0.14577
O               0.00000             1.53927             2.70146
O               4.18264             1.73637            -0.12327
O              -1.95159             0.00000            -1.36332
O              -2.09620             0.00000             1.15146
O               1.95159             0.00000            -1.36332
O              -4.18264            -1.73637            -0.12327
O               2.09620             0.00000             1.15146
O               0.00000            -1.48784            -2.90478
O               0.00000            -1.45323            -0.14577
O               0.00000            -1.53927             2.70146
O              -1.91904            -2.82799            -1.52275
O              -1.95789            -2.88886             1.30634
O               4.18264            -1.73637            -0.12327
O               1.91904            -2.82799            -1.52275
O               1.95789            -2.88886             1.30634
O               0.00000            -4.56072            -2.94761
O               0.00000            -4.22277            -0.04975
O               0.00000            -4.42129             2.97015
Nb              0.00000             0.00000            -1.83419
Ir              0.00000             0.00000             1.34321
Nb              0.00000             3.30548            -1.70689
Nb              0.00000             3.15770             1.73812
Nb             -2.42592             1.65972            -0.06406
Nb              2.42592             1.65972            -0.06406
Nb             -2.42592            -1.65972            -0.06406
Nb              2.42592            -1.65972            -0.06406
Nb              0.00000            -3.30548            -1.70689
Nb              0.00000            -3.15770             1.73812
38
Ir III/1 pbe0/def2-tzvp pos. B  -2725.57863525
O              -2.71325             4.84889             0.00000
O               3.13443             4.39211             0.00000
O               0.17808             4.36626             0.00000
O              -1.35264             3.08478             1.92637
O               1.47363             2.89971             1.93026
O              -0.01055             1.83292             4.15686
O              -1.35264             3.08478            -1.92637
O               1.47363             2.89971            -1.93026
O              -2.81523             1.81490             0.00000
O              -0.06021             1.57542             0.00000
O               2.73056             1.44101             0.00000
O              -0.01055             1.83292            -4.15686
O              -1.36603             0.23809             1.96323
O               1.15718             0.07387             1.96821
O              -1.36603             0.23809            -1.96323
O              -0.22829            -1.56189             4.22491
O               1.15718             0.07387            -1.96821
O              -2.93961            -1.19358             0.00000
O              -0.20316            -1.17918             0.00000
O               2.94911            -1.37745             0.00000
O              -1.65708            -2.60884             1.92852
O               1.25322            -2.71006             2.08049
O              -0.22829            -1.56189            -4.22491
O              -1.65708            -2.60884            -1.92852
O               1.25322            -2.71006            -2.08049
O              -3.14013            -4.31474             0.00000
O              -0.25599            -4.02544             0.00000
O               2.62453            -4.20224             0.00000
Nb             -1.82310             0.25854             0.00000
Nb              1.61338            -0.11303             0.00000
Nb             -1.55933             3.52432             0.00000
Nb              1.81519             3.23342             0.00000
Nb             -0.01594             1.78642             2.40165
Nb             -0.01594             1.78642            -2.40165
Nb             -0.14944            -1.55321             2.46963
Nb             -0.14944            -1.55321            -2.46963
Nb             -1.87081            -3.09385             0.00000
Ir              1.35258            -2.75914             0.00000
38
Ir III/1 pbe0/def2-tzvp pos. C  -2725.57926047
O              -0.14765             4.55979             2.94530
O              -0.14765             4.55979            -2.94530
O              -0.14974             4.29888             0.00000
O               1.81766             3.01612             1.39614
O               1.81766             3.01612            -1.39614
O               4.16397             2.09160             0.00000
O              -2.02662             2.89579             1.40657
O              -2.02662             2.89579            -1.40657
O              -0.08214             1.54757             2.74348
O              -0.07169             1.43222             0.00000
O              -0.08214             1.54757            -2.74348
O              -4.27474             1.75732             0.00000
O               1.99192             0.29177             1.33365
O               1.99192             0.29177            -1.33365
O              -2.06365             0.07732             1.26615
O               3.82693            -1.44317             0.00000
O              -2.06365             0.07732            -1.26615
O              -0.07414            -1.42934             2.76345
O              -0.24112            -1.33287             0.00000
O              -0.07414            -1.42934            -2.76345
O               1.71865            -2.83301             1.36987
O               1.71865            -2.83301            -1.36987
O              -4.28292            -1.66382             0.00000
O              -2.02530            -2.77053             1.42714
O              -2.02530            -2.77053            -1.42714
O              -0.06078            -4.51083             2.95594
O              -0.24099            -4.28282             0.00000
O              -0.06078            -4.51083            -2.95594
Nb              0.01105             0.02405             1.64993
Nb              0.01105             0.02405            -1.64993
Nb             -0.11535             3.32392             1.69873
Nb             -0.11535             3.32392            -1.69873
Nb              2.42671             1.83497             0.00000
Nb             -2.51959             1.67397             0.00000
Ir              1.91427            -1.33928             0.00000
Nb             -2.52151            -1.60175             0.00000
Nb             -0.07635            -3.29240             1.68340
Nb             -0.07635            -3.29240            -1.68340
38
Os VIII/1 pbe0/def2-tzvp pos. A  -2711.2159794
O              -0.00001             3.11411             4.56539
O              -0.00001             3.11411            -4.56539
O              -0.00002             2.75317             1.52728
O              -0.00002             2.75317            -1.52728
O               1.88630             1.46347             2.90183
O               1.88630             1.46347            -2.90183
O               1.94427             1.19392             0.00000
O               4.14233             0.03295             1.76964
O               4.14233             0.03295            -1.76964
O              -1.88630             1.46345             2.90184
O              -1.88630             1.46345            -2.90184
O              -1.94430             1.19390             0.00000
O               0.00001             0.14505             4.36787
O               0.00001             0.14505            -4.36787
O               0.00000            -0.05669             1.28355
O               0.00000            -0.05669            -1.28355
O               1.80039            -1.32101             0.00000
O               1.82666            -1.37612             2.82198
O               1.82666            -1.37612            -2.82198
O              -4.14233             0.03293             1.76970
O              -4.14233             0.03293            -1.76970
O              -1.82664            -1.37613             2.82200
O              -1.80040            -1.32101             0.00000
O              -1.82664            -1.37613            -2.82200
O               0.00001            -2.76024             4.71961
O               0.00001            -2.76024            -4.71961
O               0.00001            -2.64885             1.38473
O               0.00001            -2.64885            -1.38473
Nb             -0.00002             1.75881             0.00000
Nb              0.00000             1.86060             3.39579
Nb              0.00000             1.86060            -3.39579
Nb              2.42148             0.09147             1.73796
Nb              2.42148             0.09147            -1.73796
Nb             -2.42149             0.09145             1.73798
Nb             -2.42149             0.09145            -1.73798
Nb              0.00001            -1.53724             3.50750
Nb              0.00001            -1.53724            -3.50750
Os             -0.00000            -1.63403             0.00000
38
Os VIII/1 pbe0/def2-tzvp pos. B  -2711.25317121
O              -2.75258             4.88196             0.00000
O               3.07751             4.62710             0.00000
O               0.14872             4.41360             0.00000
O              -1.32154             3.02879             1.87233
O               1.49379             2.91933             1.88013
O               0.04729             1.83838             4.15151
O              -1.32154             3.02879            -1.87233
O               1.49379             2.91933            -1.88013
O              -2.77176             1.78502             0.00000
O              -0.00093             1.36404             0.00000
O               2.75984             1.51857             0.00000
O               0.04729             1.83838            -4.15151
O              -1.34426             0.15276             1.95674
O               1.19446             0.03878             1.93536
O              -1.34426             0.15276            -1.95674
O              -0.08309            -1.57625             4.11554
O               1.19446             0.03878            -1.93536
O              -2.90763            -1.25239             0.00000
O              -0.07485            -1.37454             0.00000
O               2.52877            -1.64323             0.00000
O              -1.50843            -2.75150             1.88172
O               1.22816            -2.81280             1.76121
O              -0.08309            -1.57625            -4.11554
O              -1.50843            -2.75150            -1.88172
O               1.22816            -2.81280            -1.76121
O              -3.25709            -4.21099             0.00000
O              -0.13106            -4.04230             0.00000
O               2.54911            -4.37674             0.00000
Nb             -1.81536             0.28050             0.00000
Nb              1.65060             0.11270             0.00000
Nb             -1.60353             3.59873             0.00000
Nb              1.82180             3.44886             0.00000
Nb              0.04560             1.83130             2.42653
Nb              0.04560             1.83130            -2.42653
Nb             -0.21544            -1.45431             2.40886
Nb             -0.21544            -1.45431            -2.40886
Nb             -2.03588            -3.00582             0.00000
Os              1.40207            -3.15352             0.00000
38
Os VIII/1 pbe0/def2-tzvp pos. C  -2711.25158938
O               0.02188             4.64604             2.91045
O               0.02188             4.64604            -2.91045
O               0.03266             4.28585             0.00000
O               1.90066             2.84598             1.43278
O               1.90066             2.84598            -1.43278
O               4.11710             1.62080             0.00000
O              -1.89516             2.92019             1.41988
O              -1.89516             2.92019            -1.41988
O              -0.01040             1.54328             2.76473
O              -0.01788             1.31072             0.00000
O              -0.01040             1.54328            -2.76473
O              -4.21396             1.88785             0.00000
O               1.90703            -0.08481             1.21205
O               1.90703            -0.08481            -1.21205
O              -2.06407             0.04883             1.24612
O               3.88903            -1.50302             0.00000
O              -2.06407             0.04883            -1.24612
O              -0.06197            -1.48325             2.71538
O               0.00205            -1.35013             0.00000
O              -0.06197            -1.48325            -2.71538
O               1.83019            -2.65181             1.29597
O               1.83019            -2.65181            -1.29597
O              -4.37753            -1.53135             0.00000
O              -2.12942            -2.78693             1.39315
O              -2.12942            -2.78693            -1.39315
O              -0.21243            -4.46170             2.89538
O              -0.00771            -4.09231             0.00000
O              -0.21243            -4.46170            -2.89538
Nb             -0.17944             0.08066             1.72499
Nb             -0.17944             0.08066            -1.72499
Nb              0.00282             3.40240             1.72026
Nb              0.00282             3.40240            -1.72026
Nb              2.39393             1.73688             0.00000
Nb             -2.49180             1.81891             0.00000
Os              2.21134            -1.54173             0.00000
Nb             -2.66741            -1.55578             0.00000
Nb             -0.29479            -3.22000             1.71218
Nb             -0.29479            -3.22000            -1.71218
38
Pt IV/1 pbe0/def2-tzvp pos. A  -2740.49379106
O              -0.00015             2.93128             4.59666
O              -0.00015             2.93128            -4.59666
O               0.00006             2.88687             1.51234
O               0.00006             2.88687            -1.51234
O               1.90899             1.50869             2.83608
O               1.90899             1.50869            -2.83608
O               1.94140             1.35282             0.00000
O               4.18244             0.10844             1.71561
O               4.18244             0.10844            -1.71561
O              -1.90914             1.50870             2.83603
O              -1.90914             1.50870            -2.83603
O              -1.94125             1.35288             0.00000
O              -0.00009             0.03180             4.20889
O              -0.00009             0.03180            -4.20889
O               0.00024             0.10550             1.40551
O               0.00024             0.10550            -1.40551
O               2.03306            -1.17790             0.00000
O               1.94847            -1.30939             2.87116
O               1.94847            -1.30939            -2.87116
O              -4.18250             0.10820             1.71544
O              -4.18250             0.10820            -1.71544
O              -1.94856            -1.30948             2.87123
O              -2.03290            -1.17773             0.00000
O              -1.94856            -1.30948            -2.87123
O               0.00011            -2.98608             4.38903
O               0.00011            -2.98608            -4.38903
O               0.00000            -2.67458             1.49179
O               0.00000            -2.67458            -1.49179
Nb             -0.00012             1.86192             0.00000
Nb             -0.00015             1.72092             3.33092
Nb             -0.00015             1.72092            -3.33092
Nb              2.43278             0.07474             1.66868
Nb              2.43278             0.07474            -1.66868
Nb             -2.43280             0.07447             1.66878
Nb             -2.43280             0.07447            -1.66878
Nb              0.00011            -1.72448             3.17142
Nb              0.00011            -1.72448            -3.17142
Pt              0.00012            -1.35438             0.00000
38
Pt IV/1 pbe0/def2-tzvp pos. B  -2740.42885494
Nb             -0.02606            -0.00013             1.75761
Nb              1.64502             2.40169             0.00576
Nb             -1.70319             2.44791             0.01558
Nb              3.29128            -0.00016             1.68723
Pt             -3.01554            -0.00019             1.51009
O              -0.01059            -1.95856             1.27018
O              -4.41191            -0.00052             2.82885
O              -1.73328             4.19633            -0.01846
O               1.69469             4.14854             0.01523
O               4.52374            -0.00024             2.92413
O              -1.46886            -0.00028             2.89728
O               1.49118            -0.00023             2.78407
O              -2.87789             2.01414             1.42033
O               2.84962             1.91205            -1.40678
O               4.25898            -0.00005            -0.00046
O              -2.82999             1.91057            -1.43653
O               2.84347             1.90826             1.42249
O              -0.01058             1.95839             1.27059
O               1.39407             0.00017             0.00451
Nb             -0.00621             0.00021            -1.71452
Nb             -1.70315            -2.44789             0.01497
Nb              1.64504            -2.40170             0.00540
Nb             -3.34674             0.00020            -1.66639
Nb              3.28272             0.00008            -1.69195
O               0.00535             1.95632            -1.25187
O               4.51231             0.00018            -2.93153
O               1.69458            -4.14857             0.01467
O              -1.73321            -4.19631            -0.01952
O              -4.58580             0.00033            -2.90052
O               1.49451             0.00026            -2.78204
O              -1.49562             0.00030            -2.76852
O               2.84962            -1.91192            -1.40710
O              -2.87788            -2.01447             1.41979
O              -4.29670             0.00003            -0.02287
O               2.84350            -1.90856             1.42220
O              -2.82998            -1.91022            -1.43697
O               0.00538            -1.95600            -1.25223
O              -1.36186             0.00008             0.01732
38
Pt IV/1 pbe0/def2-tzvp pos. C  -2740.4337041
Nb              0.00522            -0.00991             1.73131
Nb              1.66094             2.46255             0.00023
Pt             -1.55792             2.11567             0.00022
Nb              3.29755             0.01423             1.68923
Nb             -3.35251             0.05956             1.69416
O               0.01278            -1.96150             1.26573
O              -4.57345             0.04716             2.94709
O              -1.67261             4.03547             0.00036
O               1.82023             4.20164             0.00040
O               4.53107             0.01857             2.92467
O              -1.50272             0.01809             2.76683
O               1.50856             0.00296             2.78997
O              -2.96333             1.90596             1.40115
O               2.85443             1.91768            -1.40642
O               4.26784             0.00848             0.00001
O              -2.96334             1.90629            -1.40074
O               2.85441             1.91742             1.40680
O               0.05762             1.97935             1.29301
O               1.38905            -0.00627            -0.00001
Nb              0.00526            -0.00957            -1.73130
Nb             -1.69449            -2.40151            -0.00026
Nb              1.66595            -2.40192            -0.00020
Nb             -3.35250             0.05995            -1.69417
Nb              3.29756             0.01452            -1.68920
O               0.05762             1.97962            -1.29260
O               4.53109             0.01908            -2.92464
O               1.71550            -4.14962            -0.00031
O              -1.74455            -4.15268            -0.00051
O              -4.57341             0.04780            -2.94713
O               1.50858             0.00351            -2.78998
O              -1.50270             0.01870            -2.76680
O               2.86025            -1.90193            -1.41424
O              -2.83662            -1.88619             1.42125
O              -4.31145            -0.08941            -0.00002
O               2.86026            -1.90218             1.41391
O              -2.83659            -1.88584            -1.42167
O               0.01280            -1.96124            -1.26614
O              -1.33638            -0.03443             0.00001
38
Re VII/1 pbe0/def2-tzvp pos. A  -2699.17460391
O               0.00004             3.06549             4.56433
O               0.00004             3.06549            -4.56433
O              -0.00001             2.79422             1.52349
O              -0.00001             2.79422            -1.52349
O               1.89475             1.46951             2.88786
O               1.89475             1.46951            -2.88786
O               1.94619             1.25873             0.00000
O               4.13237             0.02952             1.70515
O               4.13237             0.02952            -1.70515
O              -1.89473             1.46950             2.88788
O              -1.89473             1.46950            -2.88788
O              -1.94623             1.25869             0.00000
O               0.00001             0.11377             4.32407
O               0.00001             0.11377            -4.32407
O              -0.00000            -0.00555             1.31121
O              -0.00000            -0.00555            -1.31121
O               1.83456            -1.26336             0.00000
O               1.85645            -1.36818             2.82354
O               1.85645            -1.36818            -2.82354
O              -4.13239             0.02957             1.70526
O              -4.13239             0.02957            -1.70526
O              -1.85640            -1.36823             2.82348
O              -1.83455            -1.26336             0.00000
O              -1.85640            -1.36823            -2.82348
O               0.00003            -2.80790             4.61962
O               0.00003            -2.80790            -4.61962
O              -0.00006            -2.65510             1.39263
O              -0.00006            -2.65510            -1.39263
Nb             -0.00002             1.78385             0.00000
Nb              0.00003             1.83133             3.36351
Nb              0.00003             1.83133            -3.36351
Nb              2.40543             0.08685             1.70562
Nb              2.40543             0.08685            -1.70562
Nb             -2.40545             0.08687             1.70565
Nb             -2.40545             0.08687            -1.70565
Nb              0.00003            -1.56119             3.42427
Nb              0.00003            -1.56119            -3.42427
Re             -0.00003            -1.62302             0.00000
38
Re VII/1 pbe0/def2-tzvp pos. B  -2699.20363517
O              -2.75801             4.85111             0.00000
O               3.07968             4.58961             0.00000
O               0.14683             4.40405             0.00000
O              -1.32609             3.04147             1.88872
O               1.49194             2.92306             1.89184
O               0.04130             1.84048             4.15544
O              -1.32609             3.04147            -1.88872
O               1.49194             2.92306            -1.89184
O              -2.75431             1.77529             0.00000
O               0.00490             1.42160             0.00000
O               2.77407             1.51410             0.00000
O               0.04130             1.84048            -4.15544
O              -1.33786             0.17040             1.96394
O               1.19376             0.06082             1.94602
O              -1.33786             0.17040            -1.96394
O              -0.11140            -1.56471             4.13241
O               1.19376             0.06082            -1.94602
O              -2.91338            -1.24255             0.00000
O              -0.12327            -1.30127             0.00000
O               2.53402            -1.58455             0.00000
O              -1.55596            -2.69875             1.89729
O               1.21596            -2.78171             1.79081
O              -0.11140            -1.56471            -4.13241
O              -1.55596            -2.69875            -1.89729
O               1.21596            -2.78171            -1.79081
O              -3.22227            -4.22251             0.00000
O              -0.16840            -4.03943             0.00000
O               2.55295            -4.38865             0.00000
Nb             -1.79129             0.25270             0.00000
Nb              1.64483             0.10591             0.00000
Nb             -1.60116             3.56709             0.00000
Nb              1.81161             3.41598             0.00000
Nb              0.03706             1.82506             2.42471
Nb              0.03706             1.82506            -2.42471
Nb             -0.19458            -1.46907             2.41341
Nb             -0.19458            -1.46907            -2.41341
Nb             -1.99773            -3.01131             0.00000
Re              1.40255            -3.15744             0.00000
38
Re VII/1 pbe0/def2-tzvp pos. C  -2699.20397061
O               0.07174             4.62920             2.91726
O               0.07174             4.62920            -2.91726
O               0.06713             4.30361             0.00000
O               1.92073             2.83101             1.42277
O               1.92073             2.83101            -1.42277
O               4.12556             1.60175             0.00000
O              -1.88114             2.96044             1.41866
O              -1.88114             2.96044            -1.41866
O              -0.01102             1.55916             2.77208
O              -0.03471             1.36216             0.00000
O              -0.01102             1.55916            -2.77208
O              -4.19018             1.91932             0.00000
O               1.87374            -0.07522             1.22263
O               1.87374            -0.07522            -1.22263
O              -2.06226             0.09450             1.25511
O               3.86861            -1.59966             0.00000
O              -2.06226             0.09450            -1.25511
O              -0.12053            -1.45808             2.73799
O              -0.07599            -1.33883             0.00000
O              -0.12053            -1.45808            -2.73799
O               1.76972            -2.70670             1.32505
O               1.76972            -2.70670            -1.32505
O              -4.35483            -1.48190             0.00000
O              -2.14042            -2.75330             1.39807
O              -2.14042            -2.75330            -1.39807
O              -0.24864            -4.44597             2.90243
O              -0.12512            -4.12503             0.00000
O              -0.24864            -4.44597            -2.90243
Nb             -0.15130             0.08687             1.72505
Nb             -0.15130             0.08687            -1.72505
Nb              0.03116             3.39345             1.71036
Nb              0.03116             3.39345            -1.71036
Nb              2.39639             1.68229             0.00000
Nb             -2.46207             1.83805             0.00000
Re              2.18209            -1.59714             0.00000
Nb             -2.63540            -1.51423             0.00000
Nb             -0.29336            -3.20906             1.70270
Nb             -0.29336            -3.20906            -1.70270
38
Ta V/1 pbe0/def2-tzvp pos. A -2678.36012884
O               0.00000             4.54830            -2.99540
O               0.00000             4.53087             2.85555
O               0.00000             4.24239            -0.07434
O              -1.90946             2.84896            -1.49658
O              -1.91473             2.85438             1.32469
O              -4.16787             1.71625            -0.09016
O               1.90946             2.84896            -1.49658
O               1.91473             2.85438             1.32469
O               0.00000             1.50467            -2.85339
O               0.00000             1.36065            -0.07221
O               0.00000             1.51497             2.69802
O               4.16787             1.71625            -0.09016
O              -1.96101             0.00000            -1.34165
O              -1.97223             0.00000             1.18171
O               1.96101             0.00000            -1.34165
O              -4.16787            -1.71625            -0.09016
O               1.97223             0.00000             1.18171
O               0.00000            -1.50467            -2.85339
O               0.00000            -1.36065            -0.07221
O               0.00000            -1.51497             2.69802
O              -1.90946            -2.84896            -1.49658
O              -1.91473            -2.85438             1.32469
O               4.16787            -1.71625            -0.09016
O               1.90946            -2.84896            -1.49658
O               1.91473            -2.85438             1.32469
O               0.00000            -4.54830            -2.99540
O               0.00000            -4.24239            -0.07434
O               0.00000            -4.53087             2.85555
Nb              0.00000             0.00000            -1.80411
Ta              0.00000             0.00000             1.60410
Nb              0.00000             3.30809            -1.77227
Nb              0.00000             3.28859             1.63481
Nb             -2.42540             1.66880            -0.08442
Nb              2.42540             1.66880            -0.08442
Nb             -2.42540            -1.66880            -0.08442
Nb              2.42540            -1.66880            -0.08442
Nb              0.00000            -3.30809            -1.77227
Nb              0.00000            -3.28859             1.63481
38
Ta V/1 pbe0/def2-tzvp pos. B -2678.35576746
O              -2.72942             4.85503             0.00000
O               3.11426             4.52428             0.00000
O               0.17741             4.40854             0.00000
O              -1.30976             3.08807             1.90891
O               1.50877             2.92645             1.90872
O               0.03809             1.86206             4.15873
O              -1.30976             3.08807            -1.90891
O               1.50877             2.92645            -1.90872
O              -2.74763             1.81887             0.00000
O               0.01671             1.52297             0.00000
O               2.79036             1.50112             0.00000
O               0.03809             1.86206            -4.15873
O              -1.32863             0.23505             1.96031
O               1.19076             0.08542             1.96038
O              -1.32863             0.23505            -1.96031
O              -0.18875            -1.53583             4.16420
O               1.19076             0.08542            -1.96038
O              -2.92761            -1.17433             0.00000
O              -0.14372            -1.22277             0.00000
O               2.60588            -1.50173             0.00000
O              -1.65665            -2.59966             1.91147
O               1.16423            -2.77169             1.92433
O              -0.18875            -1.53583            -4.16420
O              -1.65665            -2.59966            -1.91147
O               1.16423            -2.77169            -1.92433
O              -3.26417            -4.19600             0.00000
O              -0.33055            -4.09003             0.00000
O               2.59495            -4.54053             0.00000
Nb             -1.78137             0.25839             0.00000
Nb              1.64086             0.07095             0.00000
Nb             -1.57235             3.55393             0.00000
Nb              1.81746             3.36235             0.00000
Nb              0.03186             1.82155             2.41617
Nb              0.03186             1.82155            -2.41617
Nb             -0.17734            -1.50204             2.42147
Nb             -0.17734            -1.50204            -2.42147
Nb             -1.96135            -3.04015             0.00000
Ta              1.42623            -3.21240             0.00000
38
Ta V/1 pbe0/def2-tzvp pos. C -2678.35458246
O               0.15524             4.61441             2.92660
O               0.15524             4.61441            -2.92660
O               0.13989             4.33346             0.00000
O               1.96710             2.82366             1.41282
O               1.96710             2.82366            -1.41282
O               4.14393             1.55943             0.00000
O              -1.84687             3.04308             1.41338
O              -1.84687             3.04308            -1.41338
O              -0.01453             1.58638             2.77561
O              -0.02532             1.45146             0.00000
O              -0.01453             1.58638            -2.77561
O              -4.15912             2.02909             0.00000
O               1.85419            -0.03281             1.26364
O               1.85419            -0.03281            -1.26364
O              -2.06469             0.20007             1.26112
O               3.95426            -1.86515             0.00000
O              -2.06469             0.20007            -1.26112
O              -0.20351            -1.41213             2.77208
O              -0.17332            -1.28596             0.00000
O              -0.20351            -1.41213            -2.77208
O               1.62164            -2.88554             1.41830
O               1.62164            -2.88554            -1.41830
O              -4.36276            -1.37627             0.00000
O              -2.18408            -2.64662             1.41215
O              -2.18408            -2.64662            -1.41215
O              -0.38215            -4.44654             2.93028
O              -0.37206            -4.16973             0.00000
O              -0.38215            -4.44654            -2.93028
Nb             -0.11413             0.08773             1.71932
Nb             -0.11413             0.08773            -1.71932
Nb              0.08468             3.38262             1.69794
Nb              0.08468             3.38262            -1.69794
Nb              2.40213             1.61392             0.00000
Nb             -2.42164             1.88937             0.00000
Ta              2.19005            -1.70254             0.00000
Nb             -2.62082            -1.43789             0.00000
Nb             -0.30252            -3.21802             1.69793
Nb             -0.30252            -3.21802            -1.69793
38
W IV/3 pbe0/def2-tzvp pos. A -2688.3958492
O               0.00000             4.57467            -2.97471
O              -0.00001             4.48132             2.89362
O              -0.00001             4.22702            -0.07056
O              -1.90666             2.83347            -1.50151
O              -1.93399             2.87234             1.29997
O              -4.19764             1.73733            -0.09189
O               1.90666             2.83347            -1.50150
O               1.93397             2.87234             1.29997
O               0.00001             1.52718            -2.89159
O               0.00003             1.34545            -0.04528
O               0.00000             1.53188             2.66421
O               4.19764             1.73737            -0.09188
O              -2.07646            -0.02776            -1.31783
O              -2.00051             0.03344             1.20929
O               2.07648            -0.02776            -1.31783
O              -4.19419            -1.74316            -0.01208
O               2.00053             0.03344             1.20930
O               0.00001            -1.61375            -2.85298
O               0.00005            -1.34997            -0.05589
O               0.00000            -1.40833             2.72078
O              -1.93965            -2.90009            -1.42750
O              -1.88805            -2.79404             1.38100
O               4.19418            -1.74320            -0.01207
O               1.93963            -2.90009            -1.42749
O               1.88802            -2.79403             1.38100
O              -0.00001            -4.52710            -3.05971
O              -0.00002            -4.25643            -0.07380
O              -0.00001            -4.53618             2.83149
Nb              0.00002             0.06148            -1.78308
W               0.00001            -0.04932             1.56989
Nb             -0.00000             3.31480            -1.75913
Nb             -0.00001             3.23374             1.66373
Nb             -2.44788             1.65118            -0.08295
Nb              2.44789             1.65118            -0.08295
Nb             -2.44536            -1.65382            -0.08412
Nb              2.44536            -1.65382            -0.08411
Nb             -0.00001            -3.25121            -1.85859
Nb             -0.00002            -3.32304             1.56457
38
W IV/3 pbe0/def2-tzvp pos. B -2688.4053622
O              -2.75738             4.83798             0.00000
O               3.08211             4.51431             0.00000
O               0.14801             4.40617             0.00000
O              -1.32525             3.08361             1.91626
O               1.48852             2.91875             1.90806
O               0.04803             1.88237             4.18367
O              -1.32525             3.08361            -1.91626
O               1.48852             2.91875            -1.90806
O              -2.77648             1.82675             0.00000
O               0.03139             1.55110             0.00000
O               2.79805             1.49729             0.00000
O               0.04803             1.88237            -4.18367
O              -1.31074             0.20891             2.08336
O               1.20291             0.10712             1.96934
O              -1.31074             0.20891            -2.08336
O              -0.11650            -1.59565             4.19634
O               1.20291             0.10712            -1.96934
O              -2.92957            -1.30727             0.00000
O              -0.13803            -1.19833             0.00000
O               2.60408            -1.50277             0.00000
O              -1.63395            -2.64300             1.96984
O               1.17840            -2.75318             1.90171
O              -0.11650            -1.59564            -4.19634
O              -1.63395            -2.64300            -1.96984
O               1.17840            -2.75318            -1.90172
O              -3.23941            -4.24068            -0.00000
O              -0.28646            -4.01611            -0.00000
O               2.61511            -4.49513            -0.00000
Nb             -1.74206             0.28109             0.00000
Nb              1.63047             0.07357             0.00000
Nb             -1.59891             3.52759             0.00000
Nb              1.78045             3.34247             0.00000
Nb              0.00452             1.79254             2.43470
Nb              0.00452             1.79254            -2.43469
Nb             -0.18550            -1.52052             2.44427
Nb             -0.18550            -1.52052            -2.44427
Nb             -1.98985            -3.00563            -0.00000
W               1.47796            -3.19512            -0.00000
38
W IV/3 pbe0/def2-tzvp pos. C -2688.40570877
O               0.13196             4.66922             3.04727
O               0.11418             4.62078            -2.91747
O               0.10344             4.35547            -0.03396
O               2.00492             2.85410             1.38857
O               1.94705             2.79097            -1.46335
O               4.15319             1.58722            -0.01460
O              -1.92488             3.04266             1.39634
O              -1.87945             2.97580            -1.45867
O              -0.02513             1.56611             2.79790
O              -0.03616             1.43211            -0.00309
O              -0.03068             1.55168            -2.80257
O              -4.19071             1.99493            -0.00985
O               1.87068            -0.03437             1.25592
O               1.85194            -0.04486            -1.27920
O              -2.08192             0.15870             1.24781
O               3.93843            -1.82276            -0.01144
O              -2.06518             0.14565            -1.26522
O              -0.19095            -1.40389             2.77706
O              -0.12912            -1.32320             0.00276
O              -0.19486            -1.42665            -2.78482
O               1.64984            -2.87384             1.37755
O               1.64729            -2.88564            -1.38667
O              -4.35337            -1.46554            -0.01350
O              -2.14618            -2.67178             1.41121
O              -2.14676            -2.68766            -1.41644
O              -0.28110            -4.43130             2.93507
O              -0.36869            -4.20283             0.00106
O              -0.28350            -4.45600            -2.93403
Nb             -0.12480             0.09864             1.71523
Nb             -0.12812             0.08622            -1.73073
Nb              0.06498             3.42221             1.81126
Nb              0.05862             3.40591            -1.64939
Nb              2.39628             1.65422             0.01678
Nb             -2.43710             1.88888             0.02315
W               2.22524            -1.61180            -0.01134
Nb             -2.60129            -1.48271            -0.00978
Nb             -0.23156            -3.20932             1.67980
Nb             -0.23336            -3.22451            -1.68859
38
W V/2 pbe0/def2-tzvp pos. A -2688.3341614
O               0.00473             4.53180            -3.00504
O              -0.00105             4.53316             2.85391
O               0.00160             4.27553            -0.06485
O              -1.89964             2.85930            -1.45938
O              -1.89567             2.82883             1.36353
O              -4.16606             1.71327            -0.05461
O               1.90454             2.85780            -1.45564
O               1.89507             2.82728             1.36705
O               0.00334             1.51897            -2.83986
O               0.00102             1.37706            -0.04902
O              -0.00197             1.42981             2.69447
O               4.16748             1.71024            -0.04659
O              -1.95390             0.01959            -1.33552
O              -2.00040            -0.02505             1.19303
O               1.95657             0.01805            -1.33189
O              -4.17967            -1.72209            -0.11683
O               1.99836            -0.02676             1.19691
O               0.00175            -1.49326            -2.86408
O               0.00006            -1.31281            -0.05865
O              -0.00319            -1.53148             2.64820
O              -1.89779            -2.82232            -1.50776
O              -1.93936            -2.88499             1.30092
O               4.17817            -1.72596            -0.10952
O               1.89766            -2.82366            -1.50443
O               1.93422            -2.88648             1.30438
O               0.00059            -4.57067            -2.97427
O              -0.00185            -4.22357            -0.06458
O              -0.00454            -4.48885             2.90527
Nb              0.00179            -0.01023            -1.80835
W              -0.00134             0.04572             1.56393
Nb              0.00296             3.30066            -1.77672
Nb             -0.00034             3.32439             1.60184
Nb             -2.42512             1.65305            -0.06177
Nb              2.42656             1.65106            -0.05710
Nb             -2.43658            -1.67455            -0.07218
Nb              2.43514            -1.67655            -0.06782
Nb             -0.00006            -3.32339            -1.75600
Nb             -0.00305            -3.25289             1.67685
38
W V/2 pbe0/def2-tzvp pos. B -2688.34918089
O              -2.75939             4.82946             0.00001
O               3.08755             4.53216             0.00001
O               0.15306             4.40462             0.00001
O              -1.32531             3.07422             1.90766
O               1.49490             2.93033             1.90972
O               0.02936             1.85923             4.16320
O              -1.32531             3.07422            -1.90764
O               1.49490             2.93033            -1.90971
O              -2.75291             1.79568            -0.00000
O               0.02378             1.51783            -0.00005
O               2.78873             1.50246            -0.00000
O               0.02935             1.85927            -4.16320
O              -1.32641             0.22582             1.96009
O               1.18939             0.09668             1.96735
O              -1.32642             0.22582            -1.96012
O              -0.15268            -1.56219             4.15873
O               1.18939             0.09669            -1.96738
O              -2.92434            -1.19425            -0.00001
O              -0.13790            -1.22981            -0.00005
O               2.58510            -1.51716            -0.00000
O              -1.66664            -2.58899             1.91703
O               1.16111            -2.78388             1.89909
O              -0.15267            -1.56222            -4.15872
O              -1.66663            -2.58899            -1.91701
O               1.16111            -2.78388            -1.89906
O              -3.19111            -4.24947             0.00001
O              -0.27674            -4.06881             0.00001
O               2.64269            -4.49400             0.00001
Nb             -1.78330             0.23326            -0.00002
Nb              1.63608             0.07867            -0.00002
Nb             -1.59348             3.53531             0.00001
Nb              1.79479             3.36433             0.00001
Nb              0.02403             1.81356             2.41939
Nb              0.02402             1.81356            -2.41940
Nb             -0.16204            -1.51667             2.41473
Nb             -0.16204            -1.51667            -2.41473
Nb             -1.91164            -3.06476             0.00001
W               1.49799            -3.21257             0.00002
38
W V/2 pbe0/def2-tzvp pos. C -2688.3454874
O               0.11664             4.60485             2.92494
O               0.11664             4.60485            -2.92494
O               0.10205             4.32970             0.00000
O               1.94809             2.83648             1.41325
O               1.94809             2.83648            -1.41325
O               4.13497             1.57921             0.00000
O              -1.87472             3.01828             1.41547
O              -1.87472             3.01828            -1.41547
O              -0.02508             1.58079             2.77872
O              -0.03601             1.45806             0.00000
O              -0.02508             1.58079            -2.77872
O              -4.17835             1.98524             0.00000
O               1.85396            -0.01583             1.27092
O               1.85396            -0.01583            -1.27092
O              -2.06777             0.17462             1.25890
O               3.93596            -1.80007             0.00000
O              -2.06777             0.17462            -1.25890
O              -0.19321            -1.41121             2.78090
O              -0.13328            -1.27833             0.00000
O              -0.19321            -1.41121            -2.78090
O               1.64220            -2.86108             1.37626
O               1.64220            -2.86108            -1.37626
O              -4.34467            -1.45891             0.00000
O              -2.13673            -2.67260             1.41452
O              -2.13673            -2.67260            -1.41452
O              -0.27105            -4.45689             2.93087
O              -0.36534            -4.19969             0.00000
O              -0.27105            -4.45689            -2.93087
Nb             -0.13114             0.07858             1.72569
Nb             -0.13114             0.07858            -1.72569
Nb              0.05769             3.37274             1.69511
Nb              0.05769             3.37274            -1.69511
Nb              2.39018             1.62915             0.00000
Nb             -2.43870             1.86266             0.00000
W               2.22785            -1.60359             0.00000
Nb             -2.60025            -1.49204             0.00000
Nb             -0.22951            -3.23298             1.68843
Nb             -0.22951            -3.23298            -1.68843
38
W VI/1 pbe0/def2-tzvp pos. A -2688.23993299
O               0.00000             4.55916            -3.01996
O               0.00000             4.55164             2.83922
O               0.00000             4.27740            -0.08437
O              -1.90193             2.86927            -1.47734
O              -1.88723             2.83079             1.35255
O              -4.14799             1.70266            -0.05454
O               1.90193             2.86927            -1.47734
O               1.88723             2.83079             1.35255
O               0.00000             1.51700            -2.82677
O               0.00000             1.33655            -0.04133
O               0.00000             1.43165             2.66702
O               4.14799             1.70266            -0.05454
O              -1.95425             0.00000            -1.30869
O              -1.89507             0.00000             1.21468
O               1.95425             0.00000            -1.30869
O              -4.14799            -1.70266            -0.05454
O               1.89507             0.00000             1.21468
O               0.00000            -1.51700            -2.82677
O               0.00000            -1.33655            -0.04133
O               0.00000            -1.43165             2.66702
O              -1.90193            -2.86927            -1.47734
O              -1.88723            -2.83079             1.35255
O               4.14799            -1.70266            -0.05454
O               1.90193            -2.86927            -1.47734
O               1.88723            -2.83079             1.35255
O               0.00000            -4.55916            -3.01996
O               0.00000            -4.27740            -0.08437
O               0.00000            -4.55164             2.83922
Nb              0.00000             0.00000            -1.79944
W               0.00000             0.00000             1.60649
Nb              0.00000             3.33237            -1.79836
Nb              0.00000             3.34403             1.59550
Nb             -2.41329             1.68129            -0.08394
Nb              2.41329             1.68129            -0.08394
Nb             -2.41329            -1.68129            -0.08394
Nb              2.41329            -1.68129            -0.08394
Nb              0.00000            -3.33237            -1.79836
Nb              0.00000            -3.34403             1.59550
38
W VI/1 pbe0/def2-tzvp pos. B -2688.25458708
O              -2.75323             4.84334             0.00000
O               3.08947             4.56082             0.00000
O               0.15410             4.40131             0.00000
O              -1.32294             3.05989             1.89925
O               1.49582             2.92575             1.90000
O               0.03777             1.84899             4.15725
O              -1.32294             3.05989            -1.89925
O               1.49582             2.92575            -1.90000
O              -2.75121             1.78768             0.00000
O               0.00976             1.46915             0.00000
O               2.78403             1.51156             0.00000
O               0.03777             1.84899            -4.15725
O              -1.33074             0.19819             1.96346
O               1.19335             0.07644             1.95396
O              -1.33074             0.19819            -1.96346
O              -0.14420            -1.55620             4.14841
O               1.19335             0.07644            -1.95396
O              -2.91457            -1.21986             0.00000
O              -0.13641            -1.25806             0.00000
O               2.56352            -1.53967             0.00000
O              -1.60548            -2.64715             1.90682
O               1.19327            -2.76934             1.84759
O              -0.14420            -1.55620            -4.14841
O              -1.60548            -2.64715            -1.90682
O               1.19327            -2.76934            -1.84759
O              -3.21683            -4.22652             0.00000
O              -0.23567            -4.05599             0.00000
O               2.56405            -4.43957             0.00000
Nb             -1.78402             0.24683             0.00000
Nb              1.64369             0.09349             0.00000
Nb             -1.59373             3.55301             0.00000
Nb              1.80975             3.39004             0.00000
Nb              0.03218             1.82088             2.42047
Nb              0.03218             1.82088            -2.42047
Nb             -0.18055            -1.48629             2.41730
Nb             -0.18055            -1.48629            -2.41730
Nb             -1.96734            -3.02852             0.00000
W               1.40808            -3.17221             0.00000
38
W VI/1 pbe0/def2-tzvp pos. C -2688.25493747
O               0.12047             4.61929             2.92244
O               0.12047             4.61929            -2.92244
O               0.10896             4.31710             0.00000
O               1.94583             2.82079             1.41745
O               1.94583             2.82079            -1.41745
O               4.13356             1.56684             0.00000
O              -1.86183             3.00393             1.41542
O              -1.86183             3.00393            -1.41542
O              -0.01398             1.57382             2.77640
O              -0.03439             1.40697             0.00000
O              -0.01398             1.57382            -2.77640
O              -4.17170             1.97341             0.00000
O               1.85601            -0.05932             1.24106
O               1.85601            -0.05932            -1.24106
O              -2.06458             0.14734             1.25930
O               3.88570            -1.72169             0.00000
O              -2.06458             0.14734            -1.25930
O              -0.16680            -1.43341             2.75830
O              -0.13700            -1.31403             0.00000
O              -0.16680            -1.43341            -2.75830
O               1.69594            -2.78653             1.36515
O               1.69594            -2.78653            -1.36515
O              -4.35108            -1.43397             0.00000
O              -2.15671            -2.70301             1.40568
O              -2.15671            -2.70301            -1.40568
O              -0.30145            -4.44100             2.91418
O              -0.24847            -4.14882             0.00000
O              -0.30145            -4.44100            -2.91418
Nb             -0.13259             0.08911             1.72445
Nb             -0.13259             0.08911            -1.72445
Nb              0.06166             3.38648             1.70369
Nb              0.06166             3.38648            -1.70369
Nb              2.39860             1.63863             0.00000
Nb             -2.43838             1.86436             0.00000
W               2.17019            -1.65088             0.00000
Nb             -2.62040            -1.47551             0.00000
Nb             -0.29318            -3.20728             1.69866
Nb             -0.29318            -3.20728            -1.69866
38
Structure 1 -4006.72954702
O               4.54878             0.03253            -2.83795
O              -4.54983            -0.03057            -2.83609
O               1.45498             0.01143            -2.77298
O              -1.45603            -0.00904            -2.77220
O               2.81827            -1.89066            -1.42987
O              -2.80251            -1.92282            -1.41210
O               0.00324            -1.99208            -1.27889
O               1.87790            -4.24191            -0.16119
O              -1.87813            -4.24860            -0.07216
O               2.80226             1.92418            -1.41201
O              -2.81849             1.89179            -1.42736
O              -0.00330             1.99322            -1.27740
O               4.20484             0.01165             0.06273
O              -4.20427            -0.01130             0.06457
O               1.38354            -0.00024             0.04266
O              -1.38321             0.00059             0.04338
O               0.01186            -2.44786             1.18632
O               2.85956            -1.99984             1.40672
O              -2.84689            -1.98445             1.43614
O               1.87765             4.24883            -0.07005
O              -1.87740             4.24205            -0.15730
O               2.84765             1.98366             1.43607
O              -0.01128             2.44632             1.18820
O              -2.85914             1.99923             1.40928
O               4.27937            -0.01930             3.09810
O              -4.27841             0.01726             3.09981
O               1.41863            -0.01931             2.76116
O              -1.41768             0.01828             2.76192
Nb             -0.00019             0.00059            -1.63875
Nb              3.28117             0.02086            -1.58316
Nb             -3.28150            -0.01963            -1.58202
Nb              1.64053            -2.48830             0.02454
Nb             -1.63128            -2.49197             0.06452
Nb              1.63138             2.49201             0.06512
Nb             -1.64034             2.48827             0.02713
Nb              3.02774            -0.01321             1.82537
Nb             -3.02721             0.01225             1.82667
Co              0.00027             0.00003             1.45368
38
Structure 1 -4003.96833543
O               4.53609             0.03039            -2.85347
O              -4.53671            -0.02627            -2.85138
O               1.46790             0.01066            -2.76748
O              -1.46933            -0.00879            -2.76803
O               2.81568            -1.89605            -1.43034
O              -2.80255            -1.92365            -1.41053
O               0.00152            -1.98528            -1.27971
O               1.83796            -4.22707            -0.12970
O              -1.83239            -4.23295            -0.05163
O               2.80021             1.92378            -1.40940
O              -2.81540             1.89685            -1.42694
O              -0.00217             1.98481            -1.27632
O               4.19853             0.00912             0.05266
O              -4.19896            -0.00918             0.05495
O               1.39036            -0.00554             0.02010
O              -1.39306             0.00190             0.01733
O               0.01255            -2.33269             1.19086
O               2.87385            -1.98479             1.39776
O              -2.85751            -1.96911             1.42473
O               1.83469             4.23466            -0.05345
O              -1.83938             4.22854            -0.12774
O               2.85623             1.96918             1.42614
O              -0.01163             2.34330             1.19266
O              -2.87351             1.98551             1.40042
O               4.37329            -0.01265             3.05340
O              -4.36888             0.01306             3.05706
O               1.50039            -0.02734             2.80714
O              -1.49511             0.02117             2.79770
Nb             -0.00082            -0.00061            -1.65286
Nb              3.27677             0.01869            -1.59743
Nb             -3.27638            -0.01617            -1.59635
Nb              1.64516            -2.47184             0.02533
Nb             -1.63328            -2.47552             0.05962
Nb              1.63156             2.47796             0.06156
Nb             -1.64308             2.47400             0.02912
Nb              3.07762            -0.01113             1.83255
Nb             -3.07878             0.01266             1.83055
Co              0.00109            -0.01567             1.51371
38
Structure 1 -4006.74541035
O              -0.11237             2.83638             4.52386
O              -0.05325             2.83828            -4.52452
O              -0.09062             2.76647             1.45313
O              -0.07244             2.76676            -1.45489
O               1.86662             1.46439             2.82637
O               1.89426             1.44123            -2.81592
O               1.94856             1.31300            -0.00057
O               4.19358             0.19293             1.82151
O               4.19598             0.08859            -1.82871
O              -1.97760             1.33702             2.80989
O              -1.95039             1.35804            -2.82143
O              -2.02716             1.20144            -0.00096
O              -0.00497            -0.05962             4.23505
O               0.00180            -0.06011            -4.23426
O              -0.00360            -0.01698             1.42730
O              -0.00769            -0.01757            -1.42895
O               2.27633            -1.18561             0.01045
O               2.01522            -1.37052             2.88798
O               1.98839            -1.40231            -2.88462
O              -4.20852            -0.13163             1.84269
O              -4.21014            -0.02449            -1.82244
O              -1.91974            -1.51118             2.88025
O              -2.25443            -1.30155            -0.00913
O              -1.95170            -1.48410            -2.88639
O               0.09520            -3.06040             4.42659
O               0.04219            -3.06054            -4.42870
O               0.11189            -2.88897             1.55791
O               0.07394            -2.88781            -1.55898
Nb             -0.04742             1.63154            -0.00039
Nb             -0.06972             1.55899             3.27318
Nb             -0.03318             1.56060            -3.27321
Nb              2.43240             0.02015             1.64864
Nb              2.43142            -0.02819            -1.64552
Nb             -2.44280            -0.16637             1.63348
Nb             -2.44457            -0.12110            -1.63575
Nb              0.06011            -1.86356             3.10392
Nb              0.01900            -1.86326            -3.10598
Co              0.13476            -1.61409            -0.00089
38
Co II/4 pbe0/def2-tzvp pos. A -4003.96245362
O              -0.07881             2.87756             4.50541
O              -0.07889             2.87756            -4.50542
O              -0.08429             2.79421             1.46742
O              -0.08432             2.79420            -1.46743
O               1.89096             1.45924             2.82621
O               1.89097             1.45930            -2.82626
O               1.93340             1.31732            -0.00002
O               4.14210             0.08205             1.73216
O               4.14213             0.08221            -1.73219
O              -1.97652             1.35336             2.82767
O              -1.97651             1.35330            -2.82763
O              -2.01109             1.20258             0.00002
O              -0.00201            -0.03042             4.24333
O              -0.00200            -0.03042            -4.24333
O              -0.00557             0.07569             1.47772
O              -0.00578             0.07565            -1.47767
O               2.05994            -1.19861            -0.00005
O               1.97887            -1.38177             2.90387
O               1.97897            -1.38170            -2.90395
O              -4.14923            -0.14651             1.73387
O              -4.14918            -0.14663            -1.73385
O              -1.90483            -1.48715             2.90405
O              -2.00627            -1.31712             0.00005
O              -1.90473            -1.48721            -2.90397
O               0.07612            -2.99524             4.57474
O               0.07621            -2.99524            -4.57475
O               0.08154            -2.97658             1.70606
O               0.08173            -2.97657            -1.70606
Nb             -0.04993             1.67092             0.00000
Nb             -0.04726             1.58703             3.26968
Nb             -0.04727             1.58703            -3.26968
Nb              2.37470            -0.00555             1.64148
Nb              2.37474            -0.00548            -1.64154
Nb             -2.37975            -0.13682             1.64196
Nb             -2.37972            -0.13688            -1.64190
Nb              0.04879            -1.87231             3.19585
Nb              0.04890            -1.87231            -3.19585
Co              0.04324            -1.81288            -0.00000
38
Structure 1 -4006.65759272
O              -4.58006            -0.00006            -2.81089
O               4.58006             0.00021            -2.81089
O              -1.48789             0.00004            -2.79523
O               1.48789             0.00014            -2.79523
O              -2.82800             1.91610            -1.40401
O               2.82798             1.91626            -1.40387
O               0.00003             1.96780            -1.29515
O              -1.71911             4.17005             0.00934
O               1.71910             4.17005             0.01004
O              -2.82798            -1.91620            -1.40401
O               2.82800            -1.91604            -1.40415
O              -0.00003            -1.96774            -1.29532
O              -4.20505            -0.00002             0.07678
O               4.20505            -0.00001             0.07678
O              -1.38616            -0.00001             0.00375
O               1.38616            -0.00002             0.00375
O              -0.00004             1.98543             1.24256
O              -2.87476             1.97157             1.42200
O               2.87475             1.97141             1.42216
O              -1.71916            -4.17009             0.00977
O               1.71917            -4.17009             0.00907
O              -2.87478            -1.97154             1.42203
O               0.00004            -1.98557             1.24239
O               2.87479            -1.97170             1.42186
O              -4.25189             0.00005             3.15437
O               4.25189            -0.00027             3.15437
O              -1.39254            -0.00006             2.68059
O               1.39254            -0.00022             2.68059
Nb              0.00000             0.00000            -1.71432
Nb             -3.30504            -0.00005            -1.58301
Nb              3.30504             0.00013            -1.58301
Nb             -1.63935             2.40417             0.04662
Nb              1.63934             2.40416             0.04685
Nb             -1.63938            -2.40421             0.04671
Nb              1.63939            -2.40422             0.04648
Nb             -3.05962             0.00004             1.83868
Nb              3.05962            -0.00016             1.83868
Co              0.00000            -0.00007             1.37584
38
Co III/1 pbe0/tzvp pos. A E(Ha)=-4003.86712422 XC=RPBE1PBE Z=-8 SetMult.=1
O              -4.58223             0.00032            -2.81052
O               4.58223             0.00034            -2.81052
O              -1.50338             0.00010            -2.78199
O               1.50338             0.00010            -2.78199
O              -2.82335             1.91096            -1.39926
O               2.82335             1.91097            -1.39925
O               0.00000             1.96336            -1.28996
O              -1.70522             4.17293             0.00868
O               1.70522             4.17293             0.00872
O              -2.82346            -1.91095            -1.39944
O               2.82346            -1.91094            -1.39945
O              -0.00000            -1.96357            -1.29052
O              -4.18421            -0.00001             0.08674
O               4.18421            -0.00001             0.08674
O              -1.37033            -0.00036            -0.00084
O               1.37033            -0.00036            -0.00084
O              -0.00000             1.97376             1.23099
O              -2.86460             1.96428             1.42151
O               2.86460             1.96427             1.42152
O              -1.70518            -4.17277             0.00862
O               1.70518            -4.17277             0.00858
O              -2.86494            -1.96460             1.42144
O               0.00000            -1.97338             1.23067
O               2.86493            -1.96460             1.42143
O              -4.26844            -0.00007             3.14887
O               4.26844            -0.00008             3.14887
O              -1.39398            -0.00044             2.67155
O               1.39398            -0.00044             2.67155
Nb              0.00000            -0.00027            -1.72469
Nb             -3.30604            -0.00002            -1.59252
Nb              3.30604            -0.00001            -1.59252
Nb             -1.63713             2.41259             0.04622
Nb              1.63713             2.41259             0.04623
Nb             -1.63725            -2.41237             0.04627
Nb              1.63725            -2.41237             0.04625
Nb             -3.07282            -0.00007             1.84331
Nb              3.07283            -0.00008             1.84331
Co              0.00000             0.00031             1.38921
38
Structure 1 -4006.65744519
O              -4.53129            -0.00043            -2.83915
O               4.52491             0.00036            -2.87440
O              -1.50264            -0.00012            -2.76921
O               1.44403             0.00013            -2.79605
O              -2.84676             1.92256            -1.37632
O               2.80193             1.91311            -1.42814
O              -0.02133             1.98068            -1.28825
O              -1.74617             4.18919             0.00479
O               1.75565             4.19224            -0.04816
O              -2.84648            -1.92302            -1.37624
O               2.80215            -1.91271            -1.42827
O              -0.02111            -1.98070            -1.28827
O              -4.22589            -0.00026             0.08010
O               4.21289             0.00021             0.02259
O              -1.42828            -0.00008            -0.00670
O               1.36019             0.00007             0.01153
O               0.01412             2.13326             1.23974
O              -2.85076             1.95327             1.45364
O               2.89085             1.96780             1.39824
O              -1.74581            -4.18942             0.00525
O               1.75606            -4.19210            -0.04864
O              -2.85058            -1.95347             1.45377
O               0.01442            -2.13334             1.23970
O               2.89107            -1.96769             1.39804
O              -4.37855            -0.00007             3.03669
O               4.42594             0.00004             3.02716
O              -1.42750            -0.00001             2.74845
O               1.54962            -0.00013             2.81357
Nb             -0.00571            -0.00004            -1.66798
Nb             -3.26033            -0.00032            -1.60397
Nb              3.27430             0.00025            -1.61520
Nb             -1.62194             2.42663             0.05596
Nb              1.64019             2.42944             0.04232
Nb             -1.62169            -2.42684             0.05629
Nb              1.64044            -2.42933             0.04206
Nb             -3.15566            -0.00004             1.75903
Nb              3.12950             0.00001             1.81687
Co             -0.02528             0.00007             1.60356
38
Co III/5 pbe0/def2-tzvp pos. A  -4003.87520532
O              -4.54307            -0.00182            -2.83541
O               4.52995             0.00174            -2.87303
O              -1.51005            -0.00014            -2.76474
O               1.46206             0.00031            -2.77635
O              -2.84157             1.91655            -1.37868
O               2.80107             1.90815            -1.42063
O              -0.01776             1.97498            -1.28097
O              -1.73629             4.19116             0.00394
O               1.73989             4.19103            -0.04273
O              -2.84060            -1.91791            -1.37803
O               2.80226            -1.90705            -1.42182
O              -0.01702            -1.97526            -1.28072
O              -4.21444            -0.00035             0.08396
O               4.19675             0.00034             0.03390
O              -1.41986            -0.00019            -0.01240
O               1.35640            -0.00018             0.01140
O               0.01116             2.10250             1.23019
O              -2.84801             1.94945             1.44508
O               2.88553             1.96202             1.39999
O              -1.73602            -4.19107             0.00768
O               1.73982            -4.19076            -0.04653
O              -2.84844            -1.94849             1.44587
O               0.01212            -2.10282             1.23056
O               2.88557            -1.96294             1.39869
O              -4.36701             0.00127             3.05170
O               4.42711            -0.00129             3.03181
O              -1.42208             0.00030             2.73073
O               1.53824            -0.00063             2.78738
Nb             -0.01141             0.00021            -1.67793
Nb             -3.27504            -0.00152            -1.60694
Nb              3.27785             0.00100            -1.62538
Nb             -1.62793             2.43317             0.05063
Nb              1.64004             2.43263             0.04392
Nb             -1.62722            -2.43304             0.05373
Nb              1.64011            -2.43238             0.04109
Nb             -3.15299             0.00108             1.77437
Nb              3.14359            -0.00107             1.81554
Co             -0.01822             0.00021             1.60454
38
Structure 1 -3887.59183097
O               4.49730            -0.02894            -2.88132
O              -4.49741             0.02832            -2.88117
O               1.44932            -0.01015            -2.75600
O              -1.44942             0.00948            -2.75595
O               2.81791            -1.96004            -1.40430
O              -2.83026            -1.93376            -1.42487
O              -0.00066            -1.98963            -1.26318
O               1.74255            -4.20457             0.05436
O              -1.75212            -4.20610            -0.03521
O               2.83022             1.93343            -1.42539
O              -2.81796             1.95972            -1.40462
O               0.00062             1.98933            -1.26367
O               4.20932            -0.00531             0.02923
O              -4.20932             0.00531             0.02938
O               1.50487             0.00211            -0.00556
O              -1.50488            -0.00210            -0.00550
O              -0.01101            -2.07126             1.21614
O               2.89807            -1.98623             1.43946
O              -2.90208            -2.00723             1.41306
O               1.75209             4.20610            -0.03623
O              -1.74251             4.20456             0.05345
O               2.90210             2.00756             1.41252
O               0.01107             2.07152             1.21562
O              -2.89798             1.98656             1.43914
O               4.29734             0.02388             3.11271
O              -4.29727            -0.02313             3.11283
O               1.42534             0.01331             2.66507
O              -1.42526            -0.01278             2.66521
Nb             -0.00003            -0.00018            -1.55471
Nb              3.24496            -0.01986            -1.60925
Nb             -3.24502             0.01949            -1.60914
Nb              1.64533            -2.43129             0.08385
Nb             -1.65533            -2.43412             0.03981
Nb              1.65533             2.43413             0.03918
Nb             -1.64532             2.43129             0.08335
Nb              3.06642             0.01581             1.81380
Nb             -3.06634            -0.01539             1.81393
Fe              0.00002             0.00012             1.29403
38
Structure 1 -3884.89051645
O               4.53815            -0.02291            -2.85259
O              -4.53824             0.02239            -2.85243
O               1.47516            -0.00776            -2.79522
O              -1.47525             0.00702            -2.79517
O               2.81230            -1.93230            -1.41099
O              -2.82156            -1.90954            -1.42681
O               0.00007            -1.97096            -1.28727
O               1.73696            -4.18496             0.01477
O              -1.74234            -4.18163            -0.05694
O               2.82150             1.90928            -1.42732
O              -2.81232             1.93204            -1.41130
O              -0.00012             1.97050            -1.28766
O               4.21478            -0.00534             0.04711
O              -4.21477             0.00541             0.04725
O               1.43007             0.00080            -0.03025
O              -1.43008            -0.00122            -0.03020
O              -0.00834            -2.09946             1.21377
O               2.88256            -1.96272             1.42574
O              -2.88985            -1.97781             1.40528
O               1.74213             4.18161            -0.05792
O              -1.73676             4.18493             0.01391
O               2.88993             1.97820             1.40473
O               0.00839             2.09957             1.21338
O              -2.88254             1.96312             1.42541
O               4.38517             0.01427             3.08191
O              -4.38508            -0.01353             3.08206
O               1.51395             0.01655             2.78718
O              -1.51386            -0.01567             2.78725
Nb             -0.00003            -0.00028            -1.68940
Nb              3.28250            -0.01447            -1.59154
Nb             -3.28255             0.01418            -1.59143
Nb              1.63278            -2.41740             0.06770
Nb             -1.64005            -2.41579             0.03830
Nb              1.64002             2.41577             0.03774
Nb             -1.63275             2.41737             0.06726
Nb              3.09491             0.01087             1.85186
Nb             -3.09485            -0.01036             1.85198
Fe              0.00002             0.00020             1.43989
38
Structure 1 -3887.6465281
O               4.54401            -0.05337            -2.84428
O              -4.51416             0.05381            -2.89383
O               1.47176            -0.01501            -2.80391
O              -1.44423             0.01873            -2.81987
O               2.80989            -1.94714            -1.40791
O              -2.82584            -1.89425            -1.46472
O              -0.00212            -1.98331            -1.29244
O               1.81596            -4.19721             0.01129
O              -1.83745            -4.19278            -0.12726
O               2.84050             1.89512            -1.43487
O              -2.79687             1.94722            -1.43379
O               0.01514             1.98677            -1.29113
O               4.23318            -0.02125             0.05136
O              -4.23421             0.01933             0.00670
O               1.42291            -0.00282            -0.01657
O              -1.41872             0.00478            -0.02910
O              -0.03292            -2.25911             1.20692
O               2.86701            -1.95183             1.45041
O              -2.91011            -1.97320             1.37556
O               1.84324             4.19187            -0.10532
O              -1.82340             4.19822            -0.00248
O               2.89812             1.97123             1.40695
O               0.01957             2.26134             1.20791
O              -2.88226             1.95035             1.42298
O               4.43854             0.01629             3.05459
O              -4.46934            -0.01967             3.00937
O               1.55946             0.03490             2.88142
O              -1.59122            -0.03752             2.86637
Nb              0.00768             0.00245            -1.67994
Nb              3.28143            -0.03394            -1.57730
Nb             -3.26652             0.03460            -1.61242
Nb              1.62783            -2.43002             0.08145
Nb             -1.65566            -2.42877             0.00573
Nb              1.65646             2.42808             0.02528
Nb             -1.63032             2.43141             0.06765
Nb              3.11650             0.01575             1.85735
Nb             -3.13540            -0.01798             1.82562
Fe             -0.00799            -0.00263             1.60432
38
Fe II/5 pbe0/def2-tzvp pos. A -3884.95479716
O               4.53553            -0.04726            -2.85550
O              -4.49840             0.04939            -2.90321
O               1.48496            -0.01516            -2.79430
O              -1.44980             0.01834            -2.79287
O               2.81410            -1.94732            -1.40456
O              -2.81305            -1.89270            -1.45308
O               0.00458            -1.97750            -1.28386
O               1.76256            -4.19963             0.00496
O              -1.78627            -4.19372            -0.11672
O               2.83947             1.89941            -1.43183
O              -2.78806             1.94380            -1.42193
O               0.01576             1.97899            -1.28372
O               4.22465            -0.01945             0.05056
O              -4.22108             0.01940             0.00225
O               1.45027            -0.00237            -0.04662
O              -1.40548             0.00335            -0.01558
O              -0.03042            -2.21741             1.21008
O               2.86133            -1.94969             1.43819
O              -2.91367            -1.97245             1.37212
O               1.78356             4.19235            -0.10285
O              -1.76100             4.20219             0.00009
O               2.89607             1.96857             1.39755
O               0.02072             2.21577             1.21026
O              -2.87785             1.95094             1.41745
O               4.45782             0.01198             3.02479
O              -4.53085            -0.01206             2.97512
O               1.57700             0.03880             2.86975
O              -1.66426            -0.04406             2.90582
Nb              0.01790             0.00094            -1.67381
Nb              3.27760            -0.02970            -1.59229
Nb             -3.26042             0.03159            -1.62237
Nb              1.62268            -2.43547             0.06916
Nb             -1.65168            -2.43217             0.01763
Nb              1.64946             2.43082             0.02212
Nb             -1.62383             2.43728             0.06890
Nb              3.13725             0.01394             1.83586
Nb             -3.16657            -0.01499             1.83260
Fe             -0.00013            -0.00432             1.65196
38
Structure 1 -3887.54291712
O              -4.57323            -0.01947            -2.81381
O               4.57360             0.02364            -2.81305
O              -1.48537            -0.00690            -2.79211
O               1.48557             0.00649            -2.79185
O              -2.83246             1.90783            -1.41195
O               2.82537             1.92826            -1.39471
O               0.00059             1.96837            -1.29205
O              -1.72718             4.17361            -0.03341
O               1.72404             4.17286             0.04570
O              -2.82747            -1.92989            -1.39818
O               2.83462            -1.90933            -1.41464
O              -0.00042            -1.97103            -1.29351
O              -4.20839            -0.00386             0.07565
O               4.20806             0.00087             0.07626
O              -1.39546             0.00067             0.00437
O               1.39489            -0.00023             0.00465
O              -0.00613             2.00039             1.23244
O              -2.87498             1.98038             1.41509
O               2.87491             1.96113             1.43738
O              -1.72587            -4.17227             0.04668
O               1.72953            -4.17330            -0.03180
O              -2.87381            -1.95802             1.43580
O               0.00610            -1.99897             1.23064
O               2.87349            -1.97710             1.41439
O              -4.27611             0.02302             3.14053
O               4.27592            -0.02208             3.14132
O              -1.40632             0.01076             2.70340
O               1.40618            -0.01124             2.70444
Nb              0.00004            -0.00341            -1.70717
Nb             -3.30128            -0.01322            -1.58172
Nb              3.30144             0.01462            -1.58120
Nb             -1.64190             2.40867             0.02922
Nb              1.63958             2.40689             0.06507
Nb             -1.64448            -2.40617             0.06239
Nb              1.64686            -2.40818             0.02726
Nb             -3.07027             0.01853             1.83850
Nb              3.06990            -0.01024             1.83951
Fe             -0.00011            -0.01372             1.41332
38
Fe III/2 pbe0/tzvp pos A E(Ha)=-3884.82508344 XC=UPBE1PBE Z=-8 SetMult.=2 S(spin)=0.6738
O              -4.57504            -0.01604            -2.81369
O               4.57574             0.01707            -2.81286
O              -1.49912            -0.00613            -2.77489
O               1.49966             0.00524            -2.77495
O              -2.82648             1.90279            -1.40635
O               2.82223             1.92018            -1.39272
O               0.00117             1.96603            -1.28909
O              -1.72145             4.18287            -0.03843
O               1.72006             4.18420             0.02861
O              -2.82229            -1.92024            -1.39322
O               2.82704            -1.90285            -1.40608
O              -0.00114            -1.96654            -1.28888
O              -4.18839            -0.00199             0.08609
O               4.18862             0.00137             0.08667
O              -1.37723             0.00012             0.01051
O               1.37763            -0.00030             0.01025
O              -0.00462             2.02191             1.21667
O              -2.86130             1.97030             1.41631
O               2.86064             1.95554             1.43308
O              -1.72021            -4.18406             0.02865
O               1.72161            -4.18267            -0.03841
O              -2.86108            -1.95605             1.43238
O               0.00436            -2.01879             1.21727
O               2.86104            -1.97087             1.41657
O              -4.29569             0.01592             3.12656
O               4.29463            -0.01620             3.12710
O              -1.41178             0.00685             2.70986
O               1.41079            -0.00880             2.70953
Nb              0.00032             0.00015            -1.71260
Nb             -3.30244            -0.01044            -1.59127
Nb              3.30288             0.01171            -1.59075
Nb             -1.64020             2.42383             0.03156
Nb              1.63852             2.42408             0.05825
Nb             -1.63910            -2.42378             0.05702
Nb              1.64068            -2.42354             0.03041
Nb             -3.08260             0.01038             1.83944
Nb              3.08211            -0.01084             1.83952
Fe             -0.00011            -0.00208             1.44470
38
Structure 1 -3887.59133672
O               4.52829            -0.00065            -2.85304
O              -4.52829            -0.00029            -2.85306
O               1.47376            -0.00054            -2.78422
O              -1.47375            -0.00041            -2.78422
O               2.82813            -1.92569            -1.40654
O              -2.82815            -1.92548            -1.40674
O               0.00004            -1.98137            -1.28707
O               1.74604            -4.18408            -0.01042
O              -1.74597            -4.18407            -0.01144
O               2.82818             1.92499            -1.40735
O              -2.82816             1.92520            -1.40718
O              -0.00004             1.98097            -1.28775
O               4.21818            -0.00001             0.04967
O              -4.21818            -0.00002             0.04965
O               1.40787             0.00001            -0.00822
O              -1.40787            -0.00001            -0.00823
O              -0.00005            -2.08489             1.24197
O               2.87534            -1.95803             1.42297
O              -2.87533            -1.95828             1.42275
O               1.74612             4.18407            -0.01280
O              -1.74619             4.18407            -0.01184
O               2.87536             1.95874             1.42210
O               0.00005             2.08533             1.24127
O              -2.87537             1.95850             1.42230
O               4.42146             0.00067             3.02876
O              -4.42147             0.00024             3.02875
O               1.51502             0.00063             2.80930
O              -1.51503             0.00042             2.80930
Nb              0.00000            -0.00027            -1.67254
Nb              3.26981            -0.00040            -1.60243
Nb             -3.26980            -0.00016            -1.60245
Nb              1.63775            -2.42021             0.04259
Nb             -1.63774            -2.42021             0.04223
Nb              1.63778             2.42024             0.04144
Nb             -1.63779             2.42023             0.04176
Nb              3.14367             0.00044             1.80242
Nb             -3.14368             0.00014             1.80240
Fe             -0.00000             0.00034             1.63279
38
Fe III/6 pbe0/def2-tzvp pos. A -3884.87727492
O               4.53526            -0.00049            -2.85344
O              -4.53526            -0.00045            -2.85346
O               1.48618            -0.00048            -2.77443
O              -1.48617            -0.00046            -2.77442
O               2.82525            -1.91904            -1.40438
O              -2.82523            -1.91900            -1.40442
O               0.00003            -1.97424            -1.27884
O               1.73195            -4.18140            -0.00752
O              -1.73192            -4.18140            -0.00774
O               2.82523             1.91854            -1.40505
O              -2.82525             1.91857            -1.40502
O              -0.00002             1.97380            -1.27950
O               4.20841             0.00003             0.05555
O              -4.20841             0.00001             0.05554
O               1.40344             0.00005            -0.01313
O              -1.40343            -0.00008            -0.01312
O              -0.00000            -2.05908             1.23358
O               2.87295            -1.95249             1.42067
O              -2.87293            -1.95254             1.42061
O               1.73192             4.18141            -0.00908
O              -1.73195             4.18140            -0.00896
O               2.87292             1.95302             1.41997
O              -0.00000             2.05944             1.23289
O              -2.87294             1.95297             1.42001
O               4.42631             0.00054             3.03520
O              -4.42632             0.00044             3.03518
O               1.51459             0.00051             2.79181
O              -1.51461             0.00046             2.79182
Nb              0.00001            -0.00028            -1.68352
Nb              3.27825            -0.00030            -1.61135
Nb             -3.27824            -0.00026            -1.61136
Nb              1.64023            -2.42236             0.04297
Nb             -1.64020            -2.42237             0.04290
Nb              1.64023             2.42239             0.04208
Nb             -1.64026             2.42238             0.04214
Nb              3.15710             0.00032             1.80831
Nb             -3.15711             0.00026             1.80829
Fe             -0.00001             0.00034             1.63612
38
Structure 1 -2728.1532604
O              -0.00008             4.50587            -2.98948
O              -0.00008             4.39327             2.97290
O              -0.00010             4.24621            -0.07765
O              -1.93982             2.83239            -1.52103
O              -1.98627             2.92733             1.31037
O              -4.19610             1.75010            -0.09690
O               1.93969             2.83243            -1.52101
O               1.98614             2.92740             1.31034
O               0.00004             1.44780            -2.85894
O               0.00020             1.55700            -0.11356
O               0.00005             1.50704             2.58596
O               4.19610             1.75062            -0.09690
O              -1.96533            -0.00000            -1.32771
O              -2.09003             0.00000             1.16643
O               1.96554            -0.00000            -1.32774
O              -4.19610            -1.75011            -0.09689
O               2.09026             0.00000             1.16646
O               0.00004            -1.44780            -2.85894
O               0.00020            -1.55701            -0.11356
O               0.00005            -1.50704             2.58596
O              -1.93983            -2.83238            -1.52103
O              -1.98627            -2.92733             1.31037
O               4.19610            -1.75062            -0.09689
O               1.93969            -2.83243            -1.52101
O               1.98614            -2.92740             1.31034
O              -0.00008            -4.50587            -2.98948
O              -0.00010            -4.24620            -0.07765
O              -0.00008            -4.39327             2.97290
Nb              0.00010             0.00000            -1.69687
Ir              0.00012            -0.00000             1.24266
Nb             -0.00007             3.27000            -1.72137
Nb             -0.00006             3.17330             1.68638
Nb             -2.43416             1.67770            -0.04533
Nb              2.43420             1.67777            -0.04532
Nb             -2.43416            -1.67770            -0.04532
Nb              2.43419            -1.67777            -0.04532
Nb             -0.00007            -3.26999            -1.72137
Nb             -0.00007            -3.17331             1.68638
38
Ir III/1 pbe0/def2-tzvp pos. A  -2725.65347739
O               0.00000             4.56072            -2.94761
O               0.00000             4.42129             2.97015
O               0.00000             4.22277            -0.04975
O              -1.91904             2.82799            -1.52275
O              -1.95789             2.88886             1.30634
O              -4.18264             1.73637            -0.12327
O               1.91904             2.82799            -1.52275
O               1.95789             2.88886             1.30634
O               0.00000             1.48784            -2.90478
O               0.00000             1.45323            -0.14577
O               0.00000             1.53927             2.70146
O               4.18264             1.73637            -0.12327
O              -1.95159             0.00000            -1.36332
O              -2.09620             0.00000             1.15146
O               1.95159             0.00000            -1.36332
O              -4.18264            -1.73637            -0.12327
O               2.09620             0.00000             1.15146
O               0.00000            -1.48784            -2.90478
O               0.00000            -1.45323            -0.14577
O               0.00000            -1.53927             2.70146
O              -1.91904            -2.82799            -1.52275
O              -1.95789            -2.88886             1.30634
O               4.18264            -1.73637            -0.12327
O               1.91904            -2.82799            -1.52275
O               1.95789            -2.88886             1.30634
O               0.00000            -4.56072            -2.94761
O               0.00000            -4.22277            -0.04975
O               0.00000            -4.42129             2.97015
Nb              0.00000             0.00000            -1.83419
Ir              0.00000             0.00000             1.34321
Nb              0.00000             3.30548            -1.70689
Nb              0.00000             3.15770             1.73812
Nb             -2.42592             1.65972            -0.06406
Nb              2.42592             1.65972            -0.06406
Nb             -2.42592            -1.65972            -0.06406
Nb              2.42592            -1.65972            -0.06406
Nb              0.00000            -3.30548            -1.70689
Nb              0.00000            -3.15770             1.73812
38
Ir III/5 opbe/tzvp pos A E(Ha)=-2728.04829287 XC=UO-PBE Z=-8 SetMult.=5 S(spin)=2.0021
O               0.00024             4.53466            -3.01313
O              -0.00027             4.47234             2.83583
O              -0.00000             4.27948            -0.07536
O              -1.91728             2.86036            -1.53432
O              -1.93475             2.85158             1.31767
O              -4.19732             1.84573            -0.21570
O               1.91741             2.86020            -1.53408
O               1.93434             2.85137             1.31798
O               0.00012             1.49531            -2.93696
O               0.00011             1.52252            -0.21060
O              -0.00012             1.52648             2.78597
O               4.19700             1.84553            -0.21466
O              -1.97433             0.02180            -1.36396
O              -2.38844            -0.00421             1.12982
O               1.97418             0.02177            -1.36379
O              -4.22396            -1.87286            -0.14769
O               2.38779            -0.00469             1.13017
O              -0.00010            -1.42983            -2.84147
O              -0.00082            -1.27021             0.05794
O               0.00120            -1.81018             2.94349
O              -1.89341            -2.77370            -1.50503
O              -1.95741            -2.91128             1.31718
O               4.22421            -1.87236            -0.14877
O               1.89335            -2.77391            -1.50537
O               1.95833            -2.91185             1.31666
O              -0.00035            -4.50354            -3.00990
O               0.00016            -4.21285            -0.10602
O               0.00006            -4.66383             2.81626
Nb             -0.00008             0.06704            -1.77115
Nb              0.00012             3.28100            -1.75387
Nb             -0.00026             3.22512             1.58922
Nb             -2.44807             1.63728            -0.09067
Nb              2.44775             1.63707            -0.09020
Nb             -2.47408            -1.65927            -0.01525
Nb              2.47419            -1.65975            -0.01575
Nb             -0.00019            -3.26910            -1.73749
Nb              0.00029            -3.24799             1.75296
Ir              0.00041             0.01477             1.67024
38
Structure 1 -2725.55305123
O              -0.00002             4.46767            -3.04479
O               0.00011             4.62055             2.77619
O               0.00004             4.27140            -0.11048
O              -1.91531             2.82932            -1.50131
O              -1.92569             2.88708             1.32677
O              -4.18522             1.78428            -0.11316
O               1.91532             2.82930            -1.50138
O               1.92582             2.88708             1.32669
O              -0.00005             1.47107            -2.87058
O              -0.00005             1.46559            -0.12852
O               0.00006             1.67760             2.82426
O               4.18523             1.78399            -0.11330
O              -1.97422             0.01477            -1.35064
O              -2.26445            -0.01795             1.15169
O               1.97411             0.01478            -1.35070
O              -4.19748            -1.79035            -0.18367
O               2.26432            -0.01793             1.15165
O              -0.00006            -1.45354            -2.87041
O              -0.00000            -1.36639            -0.06405
O               0.00002            -1.77302             2.83711
O              -1.90077            -2.79756            -1.53149
O              -1.95458            -2.92143             1.28398
O               4.19744            -1.79005            -0.18379
O               1.90074            -2.79752            -1.53153
O               1.95464            -2.92137             1.28393
O              -0.00001            -4.50422            -3.03261
O               0.00002            -4.23954            -0.12170
O               0.00008            -4.63874             2.79809
Nb             -0.00007            -0.00433            -1.73974
Ir             -0.00000             0.06163             1.79663
Nb             -0.00001             3.24118            -1.77244
Nb              0.00008             3.31298             1.60079
Nb             -2.43297             1.63448            -0.04400
Nb              2.43296             1.63443            -0.04412
Nb             -2.44434            -1.65572            -0.05057
Nb              2.44430            -1.65564            -0.05063
Nb             -0.00001            -3.27663            -1.75891
Nb              0.00004            -3.26728             1.68693
38
Structure 1 -3774.91399748
O              -4.50323            -0.02590            -2.89619
O               4.50340             0.02562            -2.89615
O              -1.44765            -0.00899            -2.80255
O               1.44770             0.00884            -2.80254
O              -2.82263             1.91516            -1.44775
O               2.81222             1.94118            -1.42816
O               0.00128             1.98908            -1.28340
O              -1.82167             4.19423            -0.10169
O               1.83514             4.19493            -0.00521
O              -2.81210            -1.94128            -1.42796
O               2.82265            -1.91520            -1.44765
O              -0.00130            -1.98916            -1.28331
O              -4.25222            -0.00356             0.00366
O               4.25225             0.00360             0.00369
O              -1.44629             0.00118            -0.02235
O               1.44633            -0.00113            -0.02239
O              -0.00944             2.24149             1.21871
O              -2.90390             1.97375             1.39231
O               2.89357             1.94449             1.42063
O              -1.83504            -4.19495            -0.00455
O               1.82139            -4.19423            -0.10197
O              -2.89367            -1.94442             1.42081
O               0.00952            -2.24159             1.21897
O               2.90391            -1.97375             1.39239
O              -4.53359             0.02018             2.97249
O               4.53344            -0.02022             2.97253
O              -1.67266             0.02579             2.95103
O               1.67256            -0.02560             2.95098
Nb              0.00003            -0.00002            -1.65813
Nb             -3.26815            -0.01571            -1.59986
Nb              3.26826             0.01558            -1.59987
Nb             -1.64732             2.42907             0.02067
Nb              1.64375             2.42860             0.05895
Nb             -1.64364            -2.42863             0.05925
Nb              1.64722            -2.42910             0.02074
Nb             -3.15969             0.01820             1.83600
Nb              3.15960            -0.01822             1.83597
Mn             -0.00002             0.00055             1.70906
38
Mn II/6 pbe0/def2-tzvp pos. A  -3772.27832155
O              -4.50020            -0.00021            -2.90102
O               4.50020             0.00006            -2.90102
O              -1.45943            -0.00013            -2.78739
O               1.45943            -0.00003            -2.78739
O              -2.81515             1.92300            -1.43246
O               2.81512             1.92315            -1.43233
O               0.00001             1.98477            -1.27416
O              -1.82170             4.19331            -0.04977
O               1.82172             4.19333            -0.04915
O              -2.81516            -1.92325            -1.43224
O               2.81519            -1.92309            -1.43238
O              -0.00002            -1.98488            -1.27408
O              -4.23720            -0.00002             0.00779
O               4.23720             0.00003             0.00779
O              -1.44420            -0.00006            -0.03365
O               1.44420            -0.00007            -0.03365
O              -0.00006             2.22111             1.21420
O              -2.89792             1.95359             1.40303
O               2.89786             1.95346             1.40319
O              -1.82175            -4.19330            -0.04894
O               1.82173            -4.19327            -0.04957
O              -2.89791            -1.95340             1.40331
O               0.00006            -2.22118             1.21432
O               2.89796            -1.95353             1.40315
O              -4.56211             0.00021             2.95919
O               4.56211             0.00001             2.95919
O              -1.69306             0.00015             2.93849
O               1.69306            -0.00002             2.93849
Nb              0.00000            -0.00008            -1.65479
Nb             -3.26502            -0.00016            -1.61465
Nb              3.26502             0.00001            -1.61465
Nb             -1.64695             2.43253             0.04274
Nb              1.64692             2.43254             0.04293
Nb             -1.64692            -2.43250             0.04311
Nb              1.64695            -2.43249             0.04291
Nb             -3.18839             0.00013             1.83063
Nb              3.18839            -0.00002             1.83063
Mn              0.00000             0.00014             1.74533
38
Structure 1 -3774.803158
O               4.57069             0.02304            -2.81396
O              -4.57132            -0.02316            -2.81293
O               1.48630             0.00709            -2.79643
O              -1.48689            -0.00731            -2.79608
O               2.82951            -1.90376            -1.41230
O              -2.82141            -1.92540            -1.39448
O              -0.00004            -1.96935            -1.29042
O               1.73611            -4.17777            -0.03407
O              -1.73212            -4.17565             0.04615
O               2.82109             1.92531            -1.39516
O              -2.82977             1.90370            -1.41184
O              -0.00021             1.96921            -1.29054
O               4.20708             0.00275             0.07771
O              -4.20704            -0.00271             0.07861
O               1.37719            -0.00051             0.01058
O              -1.37716             0.00047             0.01088
O               0.00895            -2.03444             1.23431
O               2.88108            -1.97642             1.41446
O              -2.87909            -1.95647             1.43864
O               1.73191             4.17562             0.04556
O              -1.73594             4.17776            -0.03395
O               2.87933             1.95658             1.43791
O              -0.00877             2.03444             1.23417
O              -2.88077             1.97650             1.41496
O               4.30329            -0.02195             3.13498
O              -4.30257             0.02220             3.13591
O               1.41759            -0.01119             2.70457
O              -1.41699             0.01131             2.70501
Nb             -0.00018            -0.00008            -1.71178
Nb              3.29650             0.01497            -1.58467
Nb             -3.29685            -0.01504            -1.58393
Nb              1.64432            -2.41329             0.03565
Nb             -1.63990            -2.41003             0.07314
Nb              1.63984             2.40999             0.07264
Nb             -1.64429             2.41327             0.03585
Nb              3.09448            -0.01439             1.83778
Nb             -3.09402             0.01452             1.83849
Mn              0.00018             0.00001             1.44566
38
Structure 1 -3772.14392068
O               4.57281             0.01701            -2.81337
O              -4.57350            -0.01723            -2.81237
O               1.49940             0.00590            -2.77886
O              -1.49999            -0.00605            -2.77855
O               2.82486            -1.90164            -1.40464
O              -2.82002            -1.91967            -1.39076
O              -0.00082            -1.96654            -1.28690
O               1.72374            -4.18255            -0.03586
O              -1.72082            -4.18382             0.03095
O               2.81976             1.91962            -1.39146
O              -2.82517             1.90151            -1.40418
O               0.00055             1.96645            -1.28698
O               4.18747             0.00228             0.08672
O              -4.18744            -0.00229             0.08761
O               1.37059            -0.00007             0.00561
O              -1.37060            -0.00001             0.00600
O               0.00549            -2.02891             1.22357
O               2.86485            -1.96815             1.41691
O              -2.86322            -1.95416             1.43403
O               1.72094             4.18388             0.03028
O              -1.72376             4.18252            -0.03578
O               2.86340             1.95415             1.43334
O              -0.00522             2.02918             1.22347
O              -2.86456             1.96823             1.41742
O               4.31743            -0.01494             3.12014
O              -4.31674             0.01506             3.12112
O               1.42761            -0.00795             2.72152
O              -1.42705             0.00786             2.72177
Nb             -0.00019            -0.00007            -1.71620
Nb              3.29922             0.01132            -1.59186
Nb             -3.29961            -0.01145            -1.59116
Nb              1.63990            -2.42374             0.03538
Nb             -1.63730            -2.42381             0.06222
Nb              1.63734             2.42389             0.06168
Nb             -1.63996             2.42371             0.03556
Nb              3.09537            -0.01012             1.84264
Nb             -3.09493             0.01016             1.84334
Mn              0.00028             0.00028             1.45874
38
Structure 1 -3774.84742747
O               4.55792            -0.00546            -2.82243
O              -4.56159             0.00542            -2.81824
O               1.47077            -0.00220            -2.75486
O              -1.47335             0.00178            -2.75352
O               2.80863            -1.90119            -1.39202
O              -2.81262            -1.89431            -1.39184
O              -0.00138            -1.98527            -1.27346
O               1.84817            -4.25062            -0.08234
O              -1.84984            -4.24771            -0.09424
O               2.81121             1.89448            -1.39452
O              -2.80981             1.90068            -1.38970
O               0.00014             1.98510            -1.27370
O               4.19347            -0.00245             0.08455
O              -4.19332             0.00248             0.08836
O               1.33819            -0.00045             0.08892
O              -1.33714             0.00038             0.09037
O              -0.00137            -2.36377             1.20898
O               2.84742            -1.97655             1.42847
O              -2.84765            -1.97668             1.42755
O               1.84960             4.24794            -0.09685
O              -1.84865             4.25047            -0.08034
O               2.84925             1.97705             1.42488
O               0.00245             2.36422             1.20861
O              -2.84592             1.97642             1.43088
O               4.31964             0.00144             3.07327
O              -4.31631            -0.00136             3.07744
O               1.42436             0.00108             2.77292
O              -1.42132            -0.00077             2.77453
Nb             -0.00098             0.00003            -1.65439
Nb              3.28670            -0.00403            -1.59095
Nb             -3.28918             0.00393            -1.58803
Nb              1.63504            -2.50018             0.05200
Nb             -1.63658            -2.49788             0.04735
Nb              1.63690             2.49811             0.04605
Nb             -1.63485             2.50005             0.05319
Nb              3.08251             0.00100             1.80695
Nb             -3.08020            -0.00100             1.81012
Mn              0.00112            -0.00039             1.53263
38
Mn III/5 pbe0/def2-tzvp pos. A   -3772.16982653
O               4.54103            -0.02085            -2.85889
O              -4.54436             0.02079            -2.85471
O               1.48933            -0.00610            -2.79693
O              -1.49255             0.00599            -2.79729
O               2.82947            -1.93922            -1.40384
O              -2.83827            -1.91961            -1.41884
O               0.00096            -1.96038            -1.26013
O               1.69136            -4.14143             0.07614
O              -1.69633            -4.14037            -0.00511
O               2.83611             1.91918            -1.42064
O              -2.83147             1.93943            -1.40214
O              -0.00248             1.96027            -1.26018
O               4.22182            -0.00161             0.04142
O              -4.22225             0.00166             0.04554
O               1.43374             0.00122            -0.05496
O              -1.43687            -0.00159            -0.05757
O              -0.00333            -1.92365             1.28073
O               2.90019            -1.94046             1.42335
O              -2.89763            -1.95764             1.40921
O               1.69587             4.14022            -0.00602
O              -1.69155             4.14157             0.07655
O               2.89893             1.95786             1.40729
O               0.00356             1.92372             1.28065
O              -2.89878             1.94045             1.42507
O               4.47053             0.01647             3.05317
O              -4.46333            -0.01621             3.05810
O               1.57357             0.00697             2.80052
O              -1.56611            -0.00686             2.79744
Nb             -0.00185            -0.00005            -1.71894
Nb              3.29113            -0.01381            -1.60778
Nb             -3.29284             0.01373            -1.60499
Nb              1.65418            -2.38116             0.06040
Nb             -1.65803            -2.38023             0.02883
Nb              1.65772             2.38012             0.02838
Nb             -1.65433             2.38130             0.06068
Nb              3.18129             0.01217             1.84222
Nb             -3.17829            -0.01200             1.84304
Mn              0.00130            -0.00007             1.56687
38
Structure 1 -4132.33870413
O              -0.10667             2.78627             4.55888
O              -0.04594             2.78886            -4.55192
O              -0.08847             2.70334             1.44991
O              -0.06645             2.70463            -1.44810
O               1.83472             1.44008             2.80728
O               1.86065             1.40932            -2.79058
O               1.97291             1.26832             0.00133
O               4.28085             0.34878             2.00231
O               4.27706             0.23618            -2.01910
O              -1.94528             1.31701             2.78849
O              -1.92151             1.33832            -2.79944
O              -2.04654             1.16153             0.00027
O              -0.01205            -0.12322             4.18171
O               0.00164            -0.12292            -4.17942
O               0.00702            -0.13246             1.33001
O              -0.01127            -0.13278            -1.33353
O               2.85580            -1.09036             0.02162
O               2.05419            -1.37925             2.81841
O               2.02305            -1.42938            -2.79188
O              -4.29579             0.00188             2.00926
O              -4.30357             0.08942            -1.99244
O              -1.95200            -1.52751             2.80478
O              -2.76022            -1.24580            -0.01535
O              -1.98930            -1.49243            -2.83013
O               0.11882            -3.13166             4.21589
O               0.05785            -3.13007            -4.22849
O               0.09770            -2.78424             1.36729
O               0.02413            -2.78853            -1.37624
Nb             -0.05110             1.56613             0.00133
Nb             -0.06205             1.54466             3.28129
Nb             -0.02938             1.54497            -3.27553
Nb              2.57238             0.02391             1.63543
Nb              2.56584            -0.03018            -1.62438
Nb             -2.56691            -0.16437             1.63053
Nb             -2.57406            -0.12482            -1.63853
Nb              0.06971            -1.84013             2.98800
Nb              0.02201            -1.84268            -2.99546
Ni              0.03163            -1.50503            -0.00349
38
Structure 1 -4129.49250985
O              -0.10399             2.79199             4.54969
O              -0.05164             2.79360            -4.54682
O              -0.08947             2.69214             1.46155
O              -0.06888             2.69424            -1.46102
O               1.84097             1.43944             2.80152
O               1.86431             1.41130            -2.79037
O               1.96290             1.27516            -0.00127
O               4.27809             0.32012             1.92736
O               4.28182             0.21894            -1.94019
O              -1.94765             1.31311             2.78990
O              -1.92426             1.33413            -2.79731
O              -2.03502             1.16010             0.00143
O              -0.00687            -0.12026             4.16560
O               0.00214            -0.12002            -4.16561
O               0.00957            -0.12170             1.33410
O              -0.00677            -0.12231            -1.33526
O               2.70269            -1.11099             0.01654
O               2.04733            -1.37336             2.82999
O               2.01695            -1.41242            -2.80723
O              -4.29743            -0.01157             1.95565
O              -4.30039             0.07824            -1.94112
O              -1.94101            -1.51976             2.80668
O              -2.66959            -1.25049            -0.01234
O              -1.97557            -1.48809            -2.82816
O               0.11258            -3.11498             4.25124
O               0.06036            -3.11395            -4.25849
O               0.11110            -2.78515             1.38927
O               0.04492            -2.78830            -1.39465
Nb             -0.04780             1.57215            -0.00006
Nb             -0.06069             1.55469             3.27637
Nb             -0.03164             1.55482            -3.27415
Nb              2.55577             0.02216             1.63569
Nb              2.55473            -0.02179            -1.62685
Nb             -2.56166            -0.15879             1.63220
Nb             -2.56574            -0.12239            -1.63776
Nb              0.07006            -1.84540             3.00632
Nb              0.02805            -1.84689            -3.01053
Ni              0.04109            -1.52195            -0.00192
38
Structure 1 -4132.352301
O              -0.07884             2.83576             4.53058
O              -0.07884             2.83575            -4.53059
O              -0.08370             2.77919             1.45733
O              -0.08370             2.77920            -1.45734
O               1.88181             1.44975             2.82144
O               1.88180             1.44975            -2.82144
O               1.93993             1.32069            -0.00000
O               4.18257             0.12577             1.75972
O               4.18257             0.12577            -1.75972
O              -1.96855             1.34565             2.81935
O              -1.96855             1.34566            -2.81935
O              -2.01851             1.20884             0.00000
O              -0.00464            -0.05583             4.24357
O              -0.00464            -0.05583            -4.24357
O              -0.00342            -0.00449             1.43981
O              -0.00342            -0.00448            -1.43981
O               2.19943            -1.19521             0.00000
O               2.00473            -1.38664             2.88697
O               2.00473            -1.38664            -2.88696
O              -4.19274            -0.10537             1.75634
O              -4.19274            -0.10536            -1.75634
O              -1.93343            -1.49536             2.88498
O              -2.12622            -1.31221             0.00000
O              -1.93343            -1.49536            -2.88498
O               0.07553            -3.07276             4.41687
O               0.07552            -3.07276            -4.41687
O               0.08046            -2.88862             1.55549
O               0.08045            -2.88862            -1.55549
Nb             -0.04989             1.65339            -0.00000
Nb             -0.04664             1.55521             3.28280
Nb             -0.04664             1.55520            -3.28281
Nb              2.41541            -0.00756             1.63442
Nb              2.41541            -0.00757            -1.63441
Nb             -2.42012            -0.13958             1.63373
Nb             -2.42012            -0.13958            -1.63373
Nb              0.04699            -1.87447             3.09283
Nb              0.04699            -1.87447            -3.09283
Ni              0.04378            -1.54098            -0.00000
38
Ni II/3 pbe0/def2-tzvp pos. A -4129.53510976
O              -0.07977             2.83344             4.52799
O              -0.07977             2.83344            -4.52799
O              -0.08188             2.76240             1.47196
O              -0.08188             2.76240            -1.47196
O               1.87916             1.44671             2.81576
O               1.87916             1.44671            -2.81576
O               1.93683             1.31349             0.00000
O               4.18680             0.12616             1.75157
O               4.18680             0.12616            -1.75157
O              -1.96479             1.34131             2.81486
O              -1.96479             1.34131            -2.81486
O              -2.01470             1.20110             0.00000
O              -0.00142            -0.06778             4.21710
O              -0.00142            -0.06778            -4.21710
O              -0.00365             0.00530             1.43168
O              -0.00365             0.00530            -1.43168
O               2.18378            -1.18439             0.00000
O               2.00021            -1.38315             2.88306
O               2.00021            -1.38315            -2.88306
O              -4.19566            -0.10688             1.75029
O              -4.19566            -0.10688            -1.75029
O              -1.92894            -1.49121             2.88350
O              -2.11674            -1.30370             0.00000
O              -1.92894            -1.49121            -2.88350
O               0.07556            -3.06850             4.43421
O               0.07556            -3.06850            -4.43421
O               0.07726            -2.86850             1.56140
O               0.07726            -2.86850            -1.56140
Nb             -0.04959             1.65262             0.00000
Nb             -0.04693             1.56697             3.27564
Nb             -0.04693             1.56697            -3.27564
Nb              2.42435            -0.00731             1.63544
Nb              2.42435            -0.00731            -1.63544
Nb             -2.42817            -0.14132             1.63516
Nb             -2.42817            -0.14132            -1.63516
Nb              0.04725            -1.87218             3.11582
Nb              0.04725            -1.87218            -3.11582
Ni              0.04097            -1.57424             0.00000
38
Pd II/1 pbe0/def2-tzvp pos. A -2749.00950943
O            -0.00362          -2.89753           4.53494
O            -0.00362          -2.89753          -4.53494
O            -0.00173          -2.79166           1.45274
O            -0.00173          -2.79166          -1.45274
O            -1.89498          -1.46168           2.79251
O            -1.89498          -1.46168          -2.79250
O            -1.98613          -1.27983           0.00000
O            -4.28752          -0.26051           1.94208
O            -4.28752          -0.26049          -1.94208
O             1.88830          -1.46323           2.79188
O             1.88830          -1.46323          -2.79187
O             1.98794          -1.27318           0.00000
O            -0.00221           0.01921           4.19620
O            -0.00221           0.01922          -4.19620
O            -0.00324           0.01931           1.39112
O            -0.00324           0.01930          -1.39112
O            -2.76761           1.09223           0.00000
O            -1.99261           1.36778           2.82655
O            -1.99261           1.36779          -2.82654
O             4.28157          -0.24589           2.04056
O             4.28157          -0.24589          -2.04056
O             1.97870           1.37369           2.82253
O             2.85222           1.06274           0.00000
O             1.97870           1.37368          -2.82253
O            -0.00961           2.96641           4.38615
O            -0.00961           2.96641          -4.38616
O            -0.00499           2.84743           1.53065
O            -0.00499           2.84743          -1.53066
Nb            0.00658          -1.66893          -0.00000
Nb           -0.00273          -1.64306           3.27691
Nb           -0.00274          -1.64306          -3.27691
Nb           -2.56349          -0.01082           1.63254
Nb           -2.56349          -0.01081          -1.63254
Nb            2.57289          -0.00586           1.64969
Nb            2.57289          -0.00586          -1.64968
Nb           -0.00984           1.76672           3.08097
Nb           -0.00984           1.76672          -3.08097
Pd            0.00394           1.52028          -0.00000
38
Pd II/3 opbe/tzvp pos A E(Ha)=-2751.73568566 XC=UO-PBE Z=-9 SetMult.=3 S(spin)=1.0014
O               0.00085            -2.95451             4.52330
O               0.00086            -2.95478            -4.52330
O               0.00091            -2.87008             1.44658
O               0.00092            -2.87012            -1.44644
O              -1.92314            -1.49503             2.82117
O              -1.92318            -1.49516            -2.82117
O              -1.97445            -1.32188             0.00007
O              -4.18872            -0.12191             1.83907
O              -4.18872            -0.12197            -1.83921
O               1.92366            -1.49343             2.82113
O               1.92369            -1.49354            -2.82111
O               1.97489            -1.32008             0.00008
O              -0.00036            -0.06061             4.27929
O              -0.00036            -0.06098            -4.27973
O              -0.00032            -0.09234             1.48547
O              -0.00030            -0.09238            -1.48567
O              -2.29890             1.17878            -0.00007
O              -1.95476             1.35868             2.89514
O              -1.95467             1.35867            -2.89506
O               4.18808            -0.11823             1.83920
O               4.18805            -0.11829            -1.83931
O               1.95281             1.36024             2.89527
O               2.29721             1.18070            -0.00004
O               1.95267             1.36027            -2.89512
O              -0.00159             2.90000             4.55361
O              -0.00159             2.89986            -4.55328
O              -0.00150             2.99432             1.72607
O              -0.00159             2.99519            -1.72606
Nb              0.00042            -1.74123            -0.00001
Nb              0.00034            -1.64855             3.29958
Nb              0.00033            -1.64847            -3.29987
Nb             -2.42567            -0.01516             1.65466
Nb             -2.42567            -0.01528            -1.65475
Nb              2.42495            -0.01305             1.65471
Nb              2.42493            -0.01316            -1.65477
Nb             -0.00117             1.80791             3.14733
Nb             -0.00119             1.80821            -3.14670
Pd             -0.00099             1.56135            -0.00003
38
Pd II/3 pbe0/tzvp pos A E(Ha)=-2749.2432176 XC=UPBE1PBE Z=-9 SetMult.=3 S(spin)=1.0017
O              -0.00468            -2.95201             4.51465
O              -0.00468            -2.95201            -4.51465
O               0.00277            -2.85111             1.46263
O               0.00277            -2.85111            -1.46263
O              -1.92501            -1.48745             2.81352
O              -1.92501            -1.48745            -2.81352
O              -1.96402            -1.31865             0.00000
O              -4.19295            -0.11494             1.76593
O              -4.19295            -0.11494            -1.76593
O               1.91928            -1.48670             2.81925
O               1.91928            -1.48670            -2.81925
O               1.97801            -1.31645             0.00000
O              -0.00507            -0.04817             4.24686
O              -0.00507            -0.04817            -4.24686
O               0.00351            -0.09919             1.46500
O               0.00351            -0.09919            -1.46500
O              -2.24901             1.17846             0.00000
O              -1.95630             1.35174             2.89105
O              -1.95630             1.35174            -2.89105
O               4.19277            -0.11160             1.83279
O               4.19277            -0.11160            -1.83279
O               1.94586             1.35474             2.89623
O               2.27953             1.17097             0.00000
O               1.94586             1.35474            -2.89623
O              -0.01039             2.88811             4.58851
O              -0.01039             2.88811            -4.58851
O               0.00026             2.96012             1.74090
O               0.00026             2.96012            -1.74090
Nb              0.00882            -1.73481             0.00000
Nb             -0.00308            -1.66401             3.28274
Nb             -0.00308            -1.66401            -3.28274
Nb             -2.43139            -0.01286             1.64300
Nb             -2.43139            -0.01286            -1.64300
Nb              2.43426            -0.00905             1.65678
Nb              2.43426            -0.00905            -1.65678
Nb             -0.00692             1.79623             3.18850
Nb             -0.00692             1.79623            -3.18850
Pd              0.00753             1.60674             0.00000
38
Structure 1 -2751.55463318
O              -0.00006            -2.85840             4.59916
O              -0.00006            -2.85840            -4.59916
O              -0.00001            -2.82683             1.50000
O              -0.00001            -2.82683            -1.50000
O              -1.91302            -1.44254             2.84057
O              -1.91302            -1.44254            -2.84057
O              -1.94865            -1.30058             0.00000
O              -4.17577            -0.03667             1.72478
O              -4.17577            -0.03667            -1.72478
O               1.91285            -1.44254             2.84052
O               1.91285            -1.44254            -2.84052
O               1.94881            -1.30068             0.00000
O              -0.00009             0.03097             4.21873
O              -0.00009             0.03097            -4.21873
O               0.00031            -0.02529             1.40546
O               0.00031            -0.02529            -1.40546
O              -2.03460             1.25143             0.00000
O              -1.95672             1.37827             2.87837
O              -1.95672             1.37827            -2.87837
O               4.17573            -0.03669             1.72512
O               4.17573            -0.03669            -1.72512
O               1.95658             1.37821             2.87841
O               2.03484             1.25145             0.00000
O               1.95658             1.37821            -2.87841
O              -0.00007             3.06193             4.35224
O              -0.00007             3.06193            -4.35224
O               0.00007             2.74585             1.47321
O               0.00007             2.74585            -1.47321
Nb              0.00013            -1.78028             0.00000
Nb             -0.00008            -1.64335             3.33022
Nb             -0.00008            -1.64335            -3.33021
Nb             -2.42006            -0.00622             1.66610
Nb             -2.42006            -0.00622            -1.66610
Nb              2.42007            -0.00619             1.66614
Nb              2.42007            -0.00619            -1.66614
Nb             -0.00009             1.78651             3.13984
Nb             -0.00009             1.78651            -3.13984
Pd              0.00014             1.41077             0.00000
38
Pd IV/1 pbe0/def2-tzvp pos. A -2749.00950943
O               0.00002            -2.86142             4.59985
O               0.00002            -2.86142            -4.59985
O              -0.00010            -2.81329             1.51303
O              -0.00010            -2.81329            -1.51303
O              -1.90716            -1.43795             2.83522
O              -1.90716            -1.43795            -2.83522
O              -1.94374            -1.28992             0.00000
O              -4.17794            -0.03623             1.71024
O              -4.17794            -0.03623            -1.71024
O               1.90710            -1.43800             2.83513
O               1.90710            -1.43800            -2.83513
O               1.94368            -1.29009             0.00000
O               0.00001             0.03957             4.20295
O               0.00001             0.03957            -4.20295
O               0.00002            -0.03119             1.39669
O               0.00002            -0.03119            -1.39669
O              -2.01970             1.24152             0.00000
O              -1.94903             1.38028             2.86622
O              -1.94903             1.38028            -2.86622
O               4.17796            -0.03623             1.71033
O               4.17796            -0.03623            -1.71033
O               1.94904             1.38026             2.86627
O               2.01980             1.24133             0.00000
O               1.94904             1.38026            -2.86627
O              -0.00006             3.06142             4.35707
O              -0.00006             3.06142            -4.35707
O               0.00006             2.72868             1.46209
O               0.00006             2.72868            -1.46209
Nb              0.00012            -1.78724             0.00000
Nb              0.00001            -1.65356             3.33151
Nb              0.00001            -1.65356            -3.33151
Nb             -2.42762            -0.00566             1.66336
Nb             -2.42762            -0.00566            -1.66336
Nb              2.42764            -0.00554             1.66343
Nb              2.42764            -0.00554            -1.66343
Nb             -0.00008             1.78705             3.15171
Nb             -0.00008             1.78705            -3.15171
Pd              0.00001             1.41416             0.00000
38
Pd IV/5 opbe/tzvp pos A E(Ha)=-2751.45817082 XC=UO-PBE Z=-7 SetMult.=5 S(spin)=2.0036
O               0.00007            -2.94481             4.51263
O               0.00008            -2.94481            -4.51263
O              -0.00003            -2.82188             1.47621
O              -0.00003            -2.82187            -1.47621
O              -1.91576            -1.45027             2.83248
O              -1.91575            -1.45027            -2.83249
O              -1.96827            -1.30511            -0.00000
O              -4.17539            -0.06005             1.75602
O              -4.17539            -0.06006            -1.75602
O               1.91584            -1.45025             2.83243
O               1.91585            -1.45026            -2.83243
O               1.96806            -1.30492             0.00000
O               0.00007            -0.02899             4.25127
O               0.00008            -0.02899            -4.25127
O              -0.00060            -0.05084             1.41993
O              -0.00052            -0.05080            -1.41987
O              -2.17102             1.22142             0.00000
O              -1.93751             1.37897             2.89201
O              -1.93752             1.37895            -2.89204
O               4.17545            -0.06008             1.75583
O               4.17545            -0.06007            -1.75583
O               1.93769             1.37902             2.89209
O               2.17106             1.22153            -0.00001
O               1.93768             1.37903            -2.89208
O               0.00003             2.89453             4.55601
O               0.00004             2.89453            -4.55601
O               0.00012             2.84914             1.63829
O              -0.00004             2.84913            -1.63829
Nb             -0.00013            -1.71605             0.00000
Nb              0.00005            -1.69501             3.27122
Nb              0.00006            -1.69500            -3.27122
Nb             -2.42122            -0.00026             1.65338
Nb             -2.42123            -0.00026            -1.65338
Nb              2.42126            -0.00017             1.65336
Nb              2.42125            -0.00017            -1.65337
Nb              0.00009             1.70153             3.26444
Nb              0.00007             1.70154            -3.26444
Pd              0.00003             1.68870             0.00001
38
Structure 1 -2748.90575548
O              -0.00002            -2.95587             4.52303
O              -0.00002            -2.95587            -4.52303
O               0.00001            -2.80687             1.48658
O               0.00001            -2.80687            -1.48658
O              -1.90925            -1.45158             2.83491
O              -1.90925            -1.45158            -2.83491
O              -1.96207            -1.29515             0.00000
O              -4.16723            -0.05105             1.73839
O              -4.16723            -0.05105            -1.73839
O               1.90924            -1.45158             2.83492
O               1.90924            -1.45158            -2.83492
O               1.96210            -1.29516             0.00000
O              -0.00002            -0.03274             4.25012
O              -0.00002            -0.03274            -4.25012
O               0.00003            -0.04540             1.41653
O               0.00003            -0.04540            -1.41653
O              -2.12191             1.21859             0.00000
O              -1.92791             1.37444             2.88804
O              -1.92791             1.37444            -2.88804
O               4.16723            -0.05104             1.73846
O               4.16723            -0.05104            -1.73846
O               1.92789             1.37444             2.88805
O               2.12194             1.21859             0.00000
O               1.92789             1.37444            -2.88805
O              -0.00001             2.89339             4.56288
O              -0.00001             2.89339            -4.56288
O               0.00000             2.84370             1.63454
O               0.00000             2.84370            -1.63454
Nb              0.00002            -1.71998             0.00000
Nb             -0.00001            -1.70864             3.28850
Nb             -0.00001            -1.70864            -3.28850
Nb             -2.41673            -0.00668             1.65885
Nb             -2.41673            -0.00668            -1.65885
Nb              2.41673            -0.00668             1.65886
Nb              2.41673            -0.00668            -1.65886
Nb             -0.00001             1.70019             3.28073
Nb             -0.00001             1.70019            -3.28073
Pd              0.00002             1.72380             0.00000
38
Structure 1 -2743.03530166
O              -0.00008             2.92536             4.59756
O              -0.00007             2.92545            -4.59744
O              -0.00004             2.90057             1.49965
O              -0.00004             2.90042            -1.49965
O               1.91544             1.51248             2.84281
O               1.91547             1.51240            -2.84278
O               1.94661             1.36410            -0.00000
O               4.17853             0.10762             1.72871
O               4.17852             0.10728            -1.72868
O              -1.91552             1.51240             2.84278
O              -1.91553             1.51234            -2.84275
O              -1.94664             1.36405            -0.00000
O              -0.00001             0.03717             4.22290
O              -0.00001             0.03719            -4.22281
O               0.00001             0.10208             1.41495
O               0.00001             0.10195            -1.41494
O               2.03716            -1.18758            -0.00001
O               1.95653            -1.30932             2.88141
O               1.95658            -1.30941            -2.88153
O              -4.17854             0.10738             1.72873
O              -4.17854             0.10710            -1.72870
O              -1.95647            -1.30941             2.88143
O              -2.03714            -1.18762            -0.00002
O              -1.95653            -1.30950            -2.88155
O               0.00010            -2.99233             4.36996
O               0.00009            -2.99229            -4.37002
O               0.00005            -2.67941             1.48541
O               0.00005            -2.67929            -1.48542
Nb             -0.00008             1.85493             0.00007
Nb             -0.00005             1.70945             3.32981
Nb             -0.00005             1.70953            -3.32970
Nb              2.42346             0.07557             1.67102
Nb              2.42345             0.07540            -1.67107
Nb             -2.42347             0.07541             1.67106
Nb             -2.42346             0.07525            -1.67110
Nb              0.00007            -1.72236             3.15362
Nb              0.00007            -1.72228            -3.15373
Pt              0.00002            -1.34328             0.00003
38
Pt IV/1 pbe0/def2-tzvp pos. A  -2740.49379106
O              -0.00015             2.93128             4.59666
O              -0.00015             2.93128            -4.59666
O               0.00006             2.88687             1.51234
O               0.00006             2.88687            -1.51234
O               1.90899             1.50869             2.83608
O               1.90899             1.50869            -2.83608
O               1.94140             1.35282             0.00000
O               4.18244             0.10844             1.71561
O               4.18244             0.10844            -1.71561
O              -1.90914             1.50870             2.83603
O              -1.90914             1.50870            -2.83603
O              -1.94125             1.35288             0.00000
O              -0.00009             0.03180             4.20889
O              -0.00009             0.03180            -4.20889
O               0.00024             0.10550             1.40551
O               0.00024             0.10550            -1.40551
O               2.03306            -1.17790             0.00000
O               1.94847            -1.30939             2.87116
O               1.94847            -1.30939            -2.87116
O              -4.18250             0.10820             1.71544
O              -4.18250             0.10820            -1.71544
O              -1.94856            -1.30948             2.87123
O              -2.03290            -1.17773             0.00000
O              -1.94856            -1.30948            -2.87123
O               0.00011            -2.98608             4.38903
O               0.00011            -2.98608            -4.38903
O               0.00000            -2.67458             1.49179
O               0.00000            -2.67458            -1.49179
Nb             -0.00012             1.86192             0.00000
Nb             -0.00015             1.72092             3.33092
Nb             -0.00015             1.72092            -3.33092
Nb              2.43278             0.07474             1.66868
Nb              2.43278             0.07474            -1.66868
Nb             -2.43280             0.07447             1.66878
Nb             -2.43280             0.07447            -1.66878
Nb              0.00011            -1.72448             3.17142
Nb              0.00011            -1.72448            -3.17142
Pt              0.00012            -1.35438             0.00000
38
Structure 1 -2742.90645891
O              -0.02984            -3.03698             4.50638
O               0.03273            -3.03700            -4.50640
O              -0.01381            -2.90535             1.47765
O               0.01670            -2.90539            -1.47764
O              -1.93486            -1.51245             2.84390
O              -1.90804            -1.55866            -2.84336
O              -1.97171            -1.39309             0.00425
O              -4.15384            -0.07527             1.75949
O              -4.18600            -0.20530            -1.75366
O               1.90951            -1.55677             2.84333
O               1.93624            -1.51051            -2.84393
O               1.97300            -1.39110            -0.00425
O               0.00500            -0.11864             4.25646
O              -0.00499            -0.11870            -4.25648
O               0.00010            -0.14921             1.43091
O              -0.00008            -0.14920            -1.43082
O              -2.14313             1.13680            -0.03314
O              -1.88746             1.34191             2.85132
O              -1.97201             1.26129            -2.90578
O               4.18609            -0.20099             1.75360
O               4.15384            -0.07115            -1.75951
O               1.97063             1.26324             2.90583
O               2.14173             1.13892             0.03312
O               1.88596             1.34364            -2.85132
O               0.03255             2.79575             4.57349
O              -0.03540             2.79565            -4.57348
O               0.16555             2.79402             1.64346
O              -0.16836             2.79380            -1.64345
Nb              0.00087            -1.79596            -0.00003
Nb             -0.01661            -1.78300             3.26854
Nb              0.01830            -1.78304            -3.26857
Nb             -2.39916            -0.06427             1.64988
Nb             -2.43202            -0.12556            -1.66114
Nb              2.43202            -0.12307             1.66115
Nb              2.39915            -0.06191            -1.64985
Nb              0.04035             1.60809             3.27887
Nb             -0.04209             1.60799            -3.27886
Pt             -0.00100             1.66073             0.00003
38
Structure 1 -2740.36388314
O              -0.00000            -3.07222             4.47717
O              -0.00000            -3.07222            -4.47717
O               0.00001            -2.90181             1.47574
O               0.00001            -2.90181            -1.47574
O              -1.91708            -1.52427             2.84500
O              -1.91708            -1.52427            -2.84500
O              -1.96722            -1.37847             0.00000
O              -4.15915            -0.12548             1.74766
O              -4.15915            -0.12548            -1.74766
O               1.91708            -1.52426             2.84501
O               1.91708            -1.52426            -2.84501
O               1.96723            -1.37845             0.00000
O              -0.00000            -0.13940             4.28270
O              -0.00000            -0.13940            -4.28270
O               0.00001            -0.17270             1.46520
O               0.00001            -0.17270            -1.46520
O              -2.13871             1.13441             0.00000
O              -1.90276             1.32949             2.86053
O              -1.90276             1.32949            -2.86053
O               4.15915            -0.12547             1.74767
O               4.15915            -0.12547            -1.74767
O               1.90275             1.32950             2.86051
O               2.13869             1.13443             0.00000
O               1.90275             1.32950            -2.86051
O               0.00001             2.75537             4.62816
O               0.00001             2.75537            -4.62816
O              -0.00003             2.82395             1.65187
O              -0.00003             2.82395            -1.65187
Nb             -0.00001            -1.78843             0.00000
Nb             -0.00001            -1.80675             3.25816
Nb             -0.00001            -1.80675            -3.25816
Nb             -2.41026            -0.08365             1.64971
Nb             -2.41026            -0.08365            -1.64971
Nb              2.41026            -0.08367             1.64970
Nb              2.41026            -0.08367            -1.64970
Nb              0.00000             1.56709             3.34266
Nb              0.00000             1.56709            -3.34266
Pt              0.00001             1.69435             0.00000
38
Structure 1 -2734.35556244
O               0.00000             4.56275            -2.87777
O               0.00000             4.37822             3.04955
O               0.00000             4.23405             0.01157
O              -1.92202             2.83188            -1.45666
O              -1.96685             2.89367             1.37722
O              -4.17631             1.74160            -0.04981
O               1.92202             2.83188            -1.45666
O               1.96685             2.89367             1.37722
O               0.00000             1.47463            -2.84511
O               0.00000             1.45232            -0.05952
O               0.00000             1.50744             2.75615
O               4.17631             1.74160            -0.04981
O              -1.95817             0.00000            -1.31004
O              -2.08176             0.00000             1.22131
O               1.95817             0.00000            -1.31004
O              -4.17631            -1.74160            -0.04981
O               2.08176             0.00000             1.22131
O               0.00000            -1.47463            -2.84511
O               0.00000            -1.45232            -0.05952
O               0.00000            -1.50744             2.75615
O              -1.92202            -2.83188            -1.45666
O              -1.96685            -2.89367             1.37722
O               4.17631            -1.74160            -0.04981
O               1.92202            -2.83188            -1.45666
O               1.96685            -2.89367             1.37722
O               0.00000            -4.56274            -2.87777
O               0.00000            -4.23405             0.01157
O               0.00000            -4.37822             3.04954
Nb              0.00000             0.00000            -1.75238
Rh              0.00000             0.00000             1.38623
Nb              0.00000             3.30551            -1.63110
Nb              0.00000             3.12407             1.79829
Nb             -2.41323             1.65716             0.00446
Nb              2.41323             1.65716             0.00446
Nb             -2.41323            -1.65716             0.00446
Nb              2.41323            -1.65716             0.00446
Nb              0.00000            -3.30551            -1.63110
Nb              0.00000            -3.12407             1.79829
38
Rh III/1 pbe0/def2-tzvp pos. A -2731.8636454
O               0.00000             4.56573            -2.87714
O               0.00000             4.40447             3.04106
O               0.00000             4.21270             0.02112
O              -1.91519             2.82461            -1.45268
O              -1.95788             2.88341             1.37375
O              -4.18105             1.73200            -0.05362
O               1.91519             2.82461            -1.45268
O               1.95788             2.88341             1.37375
O               0.00000             1.49309            -2.83240
O               0.00000             1.42658            -0.06502
O               0.00000             1.52320             2.76021
O               4.18105             1.73200            -0.05362
O              -1.95507             0.00000            -1.30536
O              -2.07709             0.00000             1.21153
O               1.95507             0.00000            -1.30536
O              -4.18105            -1.73200            -0.05362
O               2.07709             0.00000             1.21153
O               0.00000            -1.49309            -2.83240
O               0.00000            -1.42658            -0.06502
O               0.00000            -1.52320             2.76021
O              -1.91519            -2.82461            -1.45268
O              -1.95788            -2.88341             1.37375
O               4.18105            -1.73200            -0.05362
O               1.91519            -2.82461            -1.45268
O               1.95788            -2.88341             1.37375
O               0.00000            -4.56573            -2.87714
O               0.00000            -4.21270             0.02112
O               0.00000            -4.40447             3.04106
Nb              0.00000             0.00000            -1.76749
Rh              0.00000             0.00000             1.41373
Nb              0.00000             3.30592            -1.64152
Nb              0.00000             3.14330             1.80440
Nb             -2.42333             1.65417             0.00287
Nb              2.42333             1.65417             0.00287
Nb             -2.42333            -1.65417             0.00287
Nb              2.42333            -1.65417             0.00287
Nb              0.00000            -3.30592            -1.64152
Nb              0.00000            -3.14330             1.80440
38
Structure 1 -2734.2739475
O              -4.48038            -0.00013            -2.96830
O               4.51216             0.00002            -2.95855
O              -1.47751             0.00004            -2.82091
O               1.43928             0.00008            -2.84878
O              -2.84256             1.91943            -1.44457
O               2.80258             1.90956            -1.48630
O              -0.01946             1.98247            -1.31587
O              -1.82156             4.18220            -0.07020
O               1.83781             4.19753            -0.11968
O              -2.84234            -1.91967            -1.44479
O               2.80275            -1.90951            -1.48616
O              -0.01918            -1.98228            -1.31585
O              -4.26591            -0.00027            -0.03269
O               4.24307             0.00019            -0.05948
O              -1.46491             0.00003            -0.07093
O               1.37871             0.00047            -0.04295
O               0.01818             2.27087             1.20001
O              -2.87351             1.93341             1.39638
O               2.91277             1.95597             1.34300
O              -1.82080            -4.18245            -0.07092
O               1.83819            -4.19728            -0.11888
O              -2.87342            -1.93408             1.39608
O               0.01827            -2.27069             1.19995
O               2.91300            -1.95549             1.34324
O              -4.55783            -0.00051             2.86668
O               4.58459             0.00040             2.88809
O              -1.60041            -0.00038             2.85252
O               1.72805             0.00022             2.90619
Nb              0.01189             0.00009            -1.69654
Nb             -3.23803            -0.00014            -1.70313
Nb              3.27838             0.00000            -1.68075
Nb             -1.63305             2.42731             0.00609
Nb              1.65966             2.44156            -0.00359
Nb             -1.63274            -2.42753             0.00580
Nb              1.65990            -2.44130            -0.00323
Nb             -3.26953            -0.00039             1.65953
Nb              3.21550             0.00027             1.76536
Rh             -0.04837             0.00007             1.72676
38
Rh III/5 pbe0/tzvp pos A E(Ha)=-2731.78657445 XC=UPBE1PBE Z=-8 SetMult.=5 S(spin)=2.0027
O              -4.48000            -0.00029            -2.97000
O               4.50943             0.00038            -2.96350
O              -1.48026            -0.00011            -2.81574
O               1.45538             0.00012            -2.83636
O              -2.83226             1.91529            -1.44019
O               2.80254             1.90917            -1.48285
O              -0.01503             1.97279            -1.30733
O              -1.75839             4.18349            -0.05826
O               1.76751             4.19303            -0.11482
O              -2.83191            -1.91548            -1.44010
O               2.80291            -1.90883            -1.48296
O              -0.01465            -1.97287            -1.30737
O              -4.25894            -0.00021            -0.03707
O               4.23451             0.00027            -0.05635
O              -1.45340            -0.00054            -0.06947
O               1.39376             0.00032            -0.05683
O               0.01813             2.21698             1.20112
O              -2.87335             1.92718             1.38817
O               2.91322             1.95403             1.33856
O              -1.75798            -4.18357            -0.05817
O               1.76827            -4.19293            -0.11500
O              -2.87286            -1.92725             1.38829
O               0.01863            -2.21712             1.20110
O               2.91367            -1.95383             1.33847
O              -4.58062            -0.00021             2.86118
O               4.59510             0.00025             2.88209
O              -1.62577             0.00016             2.85282
O               1.72626            -0.00006             2.87336
Nb              0.01176            -0.00005            -1.70407
Nb             -3.24425            -0.00015            -1.70835
Nb              3.27771             0.00022            -1.69223
Nb             -1.62852             2.42947             0.00749
Nb              1.65492             2.43713            -0.00431
Nb             -1.62807            -2.42957             0.00758
Nb              1.65542            -2.43704            -0.00441
Nb             -3.28780            -0.00006             1.66881
Nb              3.23646             0.00012             1.75371
Rh             -0.05830            -0.00010             1.75564
38
Structure 1 -2718.74857048
O               4.45055             0.05876             2.98222
O              -4.45066            -0.05809             2.98208
O               1.44907             0.02495             2.71864
O              -1.44916            -0.02433             2.71859
O               2.82603             1.99164             1.41930
O              -2.85866             1.95039             1.47475
O              -0.00517             2.01269             1.25611
O               1.76727             4.21715            -0.06598
O              -1.80259             4.24202             0.09997
O               2.85862            -1.95004             1.47529
O              -2.82608            -1.99129             1.41963
O               0.00514            -2.01242             1.25659
O               4.21962             0.00862             0.03631
O              -4.21963            -0.00860             0.03616
O               1.60708            -0.02975             0.04620
O              -1.60710             0.02976             0.04614
O              -0.04465             2.13920            -1.21022
O               2.91169             1.97261            -1.41263
O              -2.95156             2.03517            -1.35258
O               1.80269            -4.24202             0.10103
O              -1.76735            -4.21712            -0.06508
O               2.95162            -2.03548            -1.35201
O               0.04473            -2.13957            -1.20970
O              -2.91167            -1.97293            -1.41231
O               4.41118            -0.04373            -3.00996
O              -4.41110             0.04310            -3.01013
O               1.50807            -0.04512            -2.60819
O              -1.50800             0.04451            -2.60827
Nb             -0.00002             0.00014             1.41713
Nb              3.20750             0.03916             1.70172
Nb             -3.20757            -0.03877             1.70162
Nb              1.65513             2.44849            -0.07572
Nb             -1.70202             2.47257             0.01673
Nb              1.70205            -2.47259             0.01736
Nb             -1.65514            -2.44848            -0.07526
Nb              3.16821            -0.03914            -1.72581
Nb             -3.16817             0.03876            -1.72594
Ru              0.00002            -0.00017            -1.22043
38
Ru II/1 pbe0/def2-tzvp pos. A -2716.28327591
O               4.48331             0.02831             2.94709
O              -4.48344            -0.02768             2.94693
O               1.44258             0.01028             2.78255
O              -1.44263            -0.00961             2.78248
O               2.81427             1.95555             1.44844
O              -2.83016             1.92884             1.46756
O              -0.00191             1.97409             1.26137
O               1.75087             4.20841             0.01183
O              -1.76513             4.20467             0.08941
O               2.83018            -1.92857             1.46809
O              -2.81432            -1.95521             1.44879
O               0.00190            -1.97378             1.26174
O               4.24630             0.00917             0.02766
O              -4.24634            -0.00917             0.02752
O               1.57201            -0.00410             0.07166
O              -1.57194             0.00404             0.07164
O              -0.01415             2.17209            -1.20575
O               2.91393             1.97840            -1.38691
O              -2.92543             1.99025            -1.36723
O               1.76496            -4.20456             0.09048
O              -1.75077            -4.20838             0.01277
O               2.92538            -1.99058            -1.36673
O               0.01410            -2.17248            -1.20539
O              -2.91387            -1.97869            -1.38654
O               4.44574            -0.01043            -2.99531
O              -4.44559             0.00979            -2.99552
O               1.56287            -0.00866            -2.72790
O              -1.56275             0.00805            -2.72793
Nb             -0.00003             0.00026             1.59793
Nb              3.25892             0.01887             1.65537
Nb             -3.25902            -0.01856             1.65522
Nb              1.65401             2.44473            -0.04554
Nb             -1.67054             2.44239            -0.01109
Nb              1.67045            -2.44231            -0.01044
Nb             -1.65392            -2.44472            -0.04505
Nb              3.15471            -0.00887            -1.77006
Nb             -3.15464             0.00840            -1.77020
Ru              0.00005            -0.00018            -1.32556
38
Structure 1 -2718.68731508
O              -4.50421             0.02800            -2.97139
O               4.50426            -0.02726            -2.97124
O              -1.44910             0.00902            -2.86930
O               1.44917            -0.00824            -2.86925
O              -2.80937             1.93527            -1.49269
O               2.82423             1.90868            -1.50894
O               0.00310             1.98331            -1.33460
O              -1.85386             4.18685            -0.07921
O               1.85592             4.18681            -0.15687
O              -2.82423            -1.90827            -1.50952
O               2.80939            -1.93487            -1.49304
O              -0.00308            -1.98296            -1.33515
O              -4.25731             0.00847            -0.06655
O               4.25723            -0.00843            -0.06639
O              -1.44120             0.00015            -0.09004
O               1.44142            -0.00024            -0.09017
O               0.01260             2.32721             1.15488
O              -2.90247             1.93972             1.36534
O               2.91278             1.95660             1.34162
O              -1.85597            -4.18678            -0.15800
O               1.85376            -4.18680            -0.08021
O              -2.91284            -1.95692             1.34102
O              -0.01273            -2.32747             1.15429
O               2.90232            -1.94004             1.36499
O              -4.60909            -0.01428             2.87265
O               4.60893             0.01354             2.87282
O              -1.75208            -0.01714             2.96216
O               1.75189             0.01648             2.96222
Nb              0.00001             0.00023            -1.72281
Nb             -3.26899             0.01805            -1.67558
Nb              3.26897            -0.01760            -1.67549
Nb             -1.64460             2.42318             0.00829
Nb              1.65565             2.42467            -0.02722
Nb             -1.65570            -2.42467            -0.02791
Nb              1.64452            -2.42314             0.00773
Nb             -3.20830            -0.01187             1.77399
Nb              3.20820             0.01144             1.77408
Ru              0.00001            -0.00043             1.75525
38
Ru II/5 pbe0/tzvp pos A E(Ha)=-2716.24728046 XC=UPBE1PBE Z=-9 SetMult.=5 S(spin)=2.0023
O              -4.49591             0.02525            -2.97742
O               4.49597            -0.02459            -2.97726
O              -1.45827             0.00899            -2.85407
O               1.45838            -0.00826            -2.85407
O              -2.80702             1.93259            -1.48822
O               2.81981             1.90711            -1.50425
O               0.00184             1.97966            -1.32628
O              -1.83440             4.18927            -0.07872
O               1.83641             4.18653            -0.15334
O              -2.81972            -1.90672            -1.50482
O               2.80707            -1.93225            -1.48853
O              -0.00181            -1.97930            -1.32677
O              -4.24680             0.00830            -0.06711
O               4.24677            -0.00829            -0.06688
O              -1.44363             0.00006            -0.09871
O               1.44388             0.00001            -0.09899
O               0.01158             2.29614             1.15265
O              -2.90220             1.93498             1.35664
O               2.91362             1.95047             1.33525
O              -1.83649            -4.18661            -0.15445
O               1.83419            -4.18916            -0.07963
O              -2.91373            -1.95090             1.33464
O              -0.01181            -2.29641             1.15210
O               2.90199            -1.93521             1.35635
O              -4.65637            -0.01220             2.84689
O               4.65613             0.01148             2.84700
O              -1.80230            -0.01611             2.97156
O               1.80187             0.01545             2.97159
Nb              0.00003             0.00023            -1.71877
Nb             -3.26550             0.01618            -1.68635
Nb              3.26546            -0.01577            -1.68627
Nb             -1.64610             2.42944             0.00518
Nb              1.65612             2.42845            -0.02540
Nb             -1.65624            -2.42854            -0.02601
Nb              1.64593            -2.42936             0.00462
Nb             -3.24186            -0.01043             1.77396
Nb              3.24186             0.00999             1.77385
Ru              0.00046            -0.00023             1.79981
38
Structure 1 -2718.67952798
O               4.55916            -0.03303            -2.87672
O              -4.55926             0.03243            -2.87657
O               1.47655            -0.00920            -2.85422
O              -1.47665             0.00852            -2.85416
O               2.81516            -1.92551            -1.44057
O              -2.83156            -1.89993            -1.46501
O              -0.00151            -1.95271            -1.30685
O               1.74422            -4.17255            -0.01211
O              -1.75450            -4.18113            -0.10548
O               2.83153             1.89964            -1.46555
O              -2.81522             1.92523            -1.44091
O               0.00146             1.95233            -1.30730
O               4.23303            -0.00557             0.01821
O              -4.23302             0.00562             0.01836
O               1.42730             0.00491            -0.05046
O              -1.42731            -0.00512            -0.05041
O              -0.01954            -2.13952             1.22862
O               2.89765            -1.95375             1.39283
O              -2.91014            -1.98209             1.36007
O               1.75439             4.18111            -0.10651
O              -1.74411             4.17254            -0.01299
O               2.91017             1.98244             1.35952
O               0.01958             2.13974             1.22809
O              -2.89760             1.95412             1.39250
O               4.39932             0.02547             3.04765
O              -4.39923            -0.02476             3.04780
O               1.50825             0.02186             2.71111
O              -1.50816            -0.02123             2.71119
Nb             -0.00003            -0.00024            -1.76572
Nb              3.29724            -0.02000            -1.63502
Nb             -3.29728             0.01968            -1.63491
Nb              1.64066            -2.41032             0.04447
Nb             -1.65669            -2.42002            -0.00382
Nb              1.65668             2.42001            -0.00445
Nb             -1.64066             2.41031             0.04398
Nb              3.15787             0.01954             1.78618
Nb             -3.15780            -0.01910             1.78631
Ru              0.00002             0.00013             1.41886
38
Ru III/2 pbe0/def2-tzvp pos. A  -2716.21542413
O               4.55549            -0.01929            -2.88435
O              -4.55559             0.01898            -2.88419
O               1.48964            -0.00679            -2.83256
O              -1.48974             0.00594            -2.83250
O               2.81350            -1.91804            -1.44100
O              -2.82171            -1.89885            -1.45436
O              -0.00036            -1.95436            -1.30175
O               1.73948            -4.18923            -0.03415
O              -1.74491            -4.18724            -0.09472
O               2.82167             1.89886            -1.45502
O              -2.81356             1.91805            -1.44146
O               0.00031             1.95348            -1.30197
O               4.21701            -0.00454             0.01918
O              -4.21700             0.00498             0.01933
O               1.41063             0.00028            -0.04950
O              -1.41063            -0.00161            -0.04945
O              -0.00851            -2.13755             1.21518
O               2.88907            -1.95370             1.38026
O              -2.89520            -1.96525             1.36392
O               1.74411             4.18729            -0.09573
O              -1.73869             4.18928            -0.03505
O               2.89508             1.96580             1.36335
O               0.00856             2.13754             1.21472
O              -2.88886             1.95426             1.37990
O               4.42772             0.01143             3.02713
O              -4.42762            -0.01051             3.02728
O               1.53373             0.00912             2.73611
O              -1.53364            -0.00849             2.73617
Nb             -0.00003            -0.00047            -1.76329
Nb              3.29742            -0.01232            -1.64721
Nb             -3.29747             0.01239            -1.64710
Nb              1.64427            -2.43244             0.02733
Nb             -1.65141            -2.43173             0.00223
Nb              1.65131             2.43171             0.00162
Nb             -1.64416             2.43241             0.02683
Nb              3.17050             0.00851             1.78889
Nb             -3.17045            -0.00798             1.78900
Ru              0.00002            -0.00004             1.45297
38
Structure 1 -2718.62172493
O              -0.00028            -2.96470             4.49005
O              -0.00028            -2.96470            -4.49005
O              -0.00007            -2.84046             1.46021
O              -0.00007            -2.84046            -1.46021
O              -1.92876            -1.47355             2.82649
O              -1.92876            -1.47355            -2.82649
O              -1.98278            -1.32772             0.00000
O              -4.17923            -0.07514             1.75965
O              -4.17923            -0.07514            -1.75965
O               1.92836            -1.47368             2.82657
O               1.92836            -1.47368            -2.82657
O               1.98303            -1.32794             0.00000
O              -0.00015            -0.05376             4.24581
O              -0.00015            -0.05376            -4.24581
O               0.00032            -0.07838             1.43363
O               0.00032            -0.07838            -1.43363
O              -2.15905             1.20361             0.00000
O              -1.94405             1.35905             2.89554
O              -1.94405             1.35905            -2.89554
O               4.17923            -0.07563             1.76052
O               4.17923            -0.07563            -1.76052
O               1.94393             1.35893             2.89554
O               2.15986             1.20347             0.00000
O               1.94393             1.35893            -2.89554
O              -0.00001             2.85798             4.59182
O              -0.00001             2.85798            -4.59182
O              -0.00005             2.90338             1.69653
O              -0.00005             2.90338            -1.69653
Nb              0.00007            -1.70114             0.00000
Nb             -0.00022            -1.68951             3.25349
Nb             -0.00022            -1.68951            -3.25349
Nb             -2.41659            -0.01322             1.64271
Nb             -2.41659            -0.01322            -1.64271
Nb              2.41666            -0.01346             1.64283
Nb              2.41666            -0.01346            -1.64283
Nb             -0.00005             1.71858             3.23952
Nb             -0.00005             1.71858            -3.23952
Ru              0.00041             1.81779             0.00000
38
Ru III/6 pbe0/tzvp pos A E(Ha)=-2716.16579533 XC=UPBE1PBE Z=-8 SetMult.=6 S(spin)=2.5016
O              -0.00013            -2.96933             4.49282
O              -0.00013            -2.96933            -4.49282
O              -0.00008            -2.83041             1.46819
O              -0.00008            -2.83041            -1.46819
O              -1.92137            -1.47196             2.82215
O              -1.92137            -1.47196            -2.82215
O              -1.97505            -1.31436             0.00000
O              -4.17740            -0.07382             1.75216
O              -4.17740            -0.07382            -1.75216
O               1.92128            -1.47208             2.82219
O               1.92128            -1.47208            -2.82219
O               1.97488            -1.31439             0.00000
O              -0.00001            -0.05374             4.24360
O              -0.00001            -0.05374            -4.24360
O              -0.00017            -0.07949             1.43569
O              -0.00017            -0.07949            -1.43569
O              -2.14777             1.19783             0.00000
O              -1.93779             1.35483             2.89894
O              -1.93779             1.35483            -2.89894
O               4.17737            -0.07420             1.75201
O               4.17737            -0.07420            -1.75201
O               1.93792             1.35469             2.89889
O               2.14775             1.19777             0.00000
O               1.93792             1.35469            -2.89889
O               0.00022             2.85320             4.61884
O               0.00022             2.85320            -4.61884
O               0.00006             2.89254             1.71957
O               0.00006             2.89254            -1.71957
Nb             -0.00024            -1.70776             0.00000
Nb             -0.00008            -1.69839             3.26156
Nb             -0.00008            -1.69839            -3.26156
Nb             -2.41959            -0.01041             1.64738
Nb             -2.41959            -0.01041            -1.64738
Nb              2.41956            -0.01072             1.64730
Nb              2.41956            -0.01072            -1.64730
Nb              0.00016             1.72282             3.26640
Nb              0.00016             1.72282            -3.26640
Ru              0.00019             1.83476             0.00000
