64
Compound 1
Mo	1.3720370	5.1036270	3.2665670
C	0.9017670	5.7893110	1.4721620
O	0.5904820	6.1999400	0.4298200
C	1.5649270	3.4092470	2.2668090
O	1.6509220	2.3977180	1.6996460
C	0.1331130	4.0855580	5.0426050
H	0.1595530	3.0143920	5.1942080
C	-0.7924120	4.7921190	4.2153010
H	-1.5910660	4.3546680	3.6317010
C	-0.4902210	6.1833640	4.3223140
H	-1.0192940	6.9876540	3.8280030
C	0.5937290	6.3340550	5.2360290
H	1.0494150	7.2690370	5.5341690
C	0.9785120	5.0412170	5.6797670
H	1.7774530	4.8209170	6.3753370
P	3.5661480	5.6119990	2.9776330
C	4.8310860	6.3370290	4.1279290
C	4.9472530	7.7609860	4.2569740
C	5.6555330	8.2596030	5.3562490
H	5.7299420	9.3301220	5.4823830
C	6.2796770	7.4508120	6.3070760
C	6.2483840	6.0782630	6.0831730
H	6.7783380	5.4394600	6.7712940
C	5.5647900	5.4834870	5.0096380
C	4.3679030	8.8218300	3.2638150
C	4.5442290	8.4052240	1.7833480
H	3.8784480	7.5944670	1.4826440
H	5.5762570	8.0999710	1.5758980
H	4.3061300	9.2549490	1.1332770
C	2.8739600	9.0976780	3.5596590
H	2.5002540	9.8900020	2.8986640
H	2.7419370	9.4334770	4.5954220
H	2.2565450	8.2109570	3.4018860
C	5.1056800	10.1809130	3.3943870
H	4.7562360	10.8490360	2.6001830
H	6.1908050	10.0716840	3.2877530
H	4.9002270	10.6889290	4.3420350
C	6.9968880	8.0889620	7.5110090
C	5.9848410	8.9361310	8.3193230
H	5.1670540	8.3128990	8.6993170
H	5.5430330	9.7339050	7.7131440
H	6.4809830	9.4058000	9.1774710
C	8.1415900	9.0011860	7.0080730
H	8.6588800	9.4661510	7.8563440
H	7.7705890	9.8049220	6.3635060
H	8.8778520	8.4258630	6.4351480
C	7.6042390	7.0381140	8.4603080
H	6.8408130	6.3630250	8.8639190
H	8.0822000	7.5410300	9.3085850
H	8.3706000	6.4316560	7.9642880
C	5.6947760	3.9289270	4.8875380
C	6.9587300	3.4087680	5.6236560
H	7.0803260	2.3427410	5.4043870
H	6.8866940	3.4965630	6.7122880
H	7.8673950	3.9250590	5.2941190
C	5.8570500	3.4563580	3.4221570
H	6.6344640	4.0279150	2.9023650
H	4.9340520	3.5240320	2.8438100
H	6.1494780	2.4001560	3.4092780
C	4.4789980	3.2234660	5.5355140
H	4.6132390	2.1348250	5.5003380
H	3.5467300	3.4630560	5.0192600
H	4.3788510	3.5161170	6.5877920
H	4.3032710	5.4123610	1.7831110
64
Compound anti_1
Mo	1.2571580	4.9800600	3.1371510
C	0.6997900	5.7616730	1.4091780
O	0.3223510	6.2209770	0.4089260
C	1.2910220	3.3434150	2.0243530
O	1.2606710	2.3726500	1.3852890
C	0.0885960	3.9461730	4.9507890
H	0.0601840	2.8694880	5.0550570
C	-0.8476030	4.7439350	4.2258900
H	-1.7117530	4.3820340	3.6854710
C	-0.4514180	6.1085990	4.3663270
H	-0.9642520	6.9651410	3.9487370
C	0.7027950	6.1535260	5.2034830
H	1.2284770	7.0472370	5.5140770
C	1.0351530	4.8193450	5.5638330
H	1.8616770	4.5172390	6.1941610
P	3.4511130	5.5337630	2.9233380
C	4.6850040	5.5178750	1.5396000
C	5.3919340	4.3029040	1.2456640
C	5.8585210	4.1229890	-0.0588190
H	6.3574080	3.1959040	-0.3059360
C	5.7134280	5.0769700	-1.0719780
C	5.1911840	6.3084480	-0.6969290
H	5.1484000	7.0998840	-1.4328020
C	4.7070050	6.5835270	0.5949450
C	5.7418910	3.1839640	2.2786700
C	6.0390340	3.7612660	3.6824370
H	5.1455730	4.1396350	4.1839250
H	6.7753560	4.5718450	3.6345920
H	6.4452960	2.9715410	4.3251080
C	4.6196680	2.1253270	2.3798120
H	4.9432840	1.2987670	3.0256320
H	4.3796150	1.7114180	1.3944970
H	3.7048650	2.5436980	2.8016010
C	7.0365400	2.4375230	1.8581240
H	7.3434140	1.7727890	2.6730160
H	7.8618140	3.1298880	1.6574660
H	6.8953140	1.8048780	0.9763670
C	6.1753850	4.7575500	-2.5047830
C	5.4075560	3.5167140	-3.0206210
H	4.3279620	3.7039870	-3.0396160
H	5.5820970	2.6378760	-2.3912150
H	5.7284170	3.2669670	-4.0394650
C	7.6939760	4.4591110	-2.5080030
H	8.0336160	4.2246490	-3.5243900
H	7.9446590	3.6059830	-1.8688490
H	8.2643120	5.3242380	-2.1504320
C	5.9131350	5.9211850	-3.4800160
H	4.8493310	6.1802880	-3.5279960
H	6.2300170	5.6343380	-4.4891300
H	6.4739220	6.8218020	-3.2042870
C	4.3274080	8.0802040	0.8297720
C	5.5569630	8.9465600	0.4313910
H	5.3305890	10.0055250	0.6038460
H	5.8347430	8.8398270	-0.6201640
H	6.4322230	8.6842730	1.0369680
C	4.0129300	8.4820980	2.2848160
H	4.8140260	8.1888100	2.9722010
H	3.0680380	8.0697880	2.6450320
H	3.9238510	9.5740670	2.3355940
C	3.1221640	8.4800280	-0.0533180
H	2.8926480	9.5443150	0.0834140
H	2.2289900	7.9039570	0.2034730
H	3.3253250	8.3198550	-1.1172450
H	4.1509250	6.1193330	4.0126790
64
Anion 6
Mo	1.3458910	5.0837110	3.4931030
C	0.4796210	5.2320870	1.7473490
O	-0.1073490	5.3180930	0.7289250
C	1.7473180	3.2730470	2.9098660
O	1.9679020	2.1593350	2.5879740
C	0.9983230	4.6707160	5.8772880
H	1.4641180	3.8154540	6.3498570
C	-0.2871320	4.6852060	5.2510800
H	-0.9690410	3.8486030	5.1712410
C	-0.5192580	6.0063920	4.7740230
H	-1.4059370	6.3442860	4.2519540
C	0.6053720	6.8097070	5.1119080
H	0.7318050	7.8599970	4.8830950
C	1.5518390	5.9756600	5.7795320
H	2.5202020	6.2859250	6.1508280
P	3.4474990	5.9076920	2.6289470
C	4.8203980	6.4060670	3.8369770
C	5.0026250	7.8126190	4.0849080
C	5.5566610	8.2208790	5.3044910
H	5.6460760	9.2792650	5.5116690
C	5.9892440	7.3259720	6.2864150
C	5.9742900	5.9788430	5.9441670
H	6.3599710	5.2628270	6.6570650
C	5.4620850	5.4906700	4.7257270
C	4.6640990	8.9465080	3.0604250
C	5.1510450	8.5688060	1.6405290
H	4.6370320	7.6837910	1.2615250
H	6.2311550	8.3743190	1.6413230
H	4.9555940	9.3982050	0.9474080
C	3.1532310	9.2840440	3.0402060
H	2.9669430	10.1305190	2.3636600
H	2.8141290	9.5745480	4.0430230
H	2.5570170	8.4340230	2.7053790
C	5.3990100	10.2685990	3.4056840
H	5.2468140	10.9798900	2.5850550
H	6.4791010	10.1221870	3.5259870
H	5.0128640	10.7469560	4.3132040
C	6.4976610	7.8492000	7.6426350
C	5.3841060	8.6774300	8.3269830
H	4.4967320	8.0602030	8.5084910
H	5.0748850	9.5271770	7.7096920
H	5.7310150	9.0707220	9.2922780
C	7.7382730	8.7483770	7.4248710
H	8.1080330	9.1385490	8.3829870
H	7.5095410	9.6037270	6.7805190
H	8.5492710	8.1828840	6.9509750
C	6.8979750	6.7115850	8.6019370
H	6.0572980	6.0381600	8.8037090
H	7.2274140	7.1319090	9.5604550
H	7.7240420	6.1125050	8.2017460
C	5.6818720	3.9536500	4.5233740
C	7.1464620	3.5975520	4.9153430
H	7.3241960	2.5329490	4.7197510
H	7.3774450	3.7697750	5.9703840
H	7.8626920	4.1744940	4.3174910
C	5.5271300	3.4308470	3.0792520
H	6.0897080	4.0445410	2.3668310
H	4.4891990	3.3861890	2.7585020
H	5.9290240	2.4099510	3.0316640
C	4.7152990	3.1601090	5.4327600
H	4.8977680	2.0812230	5.3354050
H	3.6780130	3.3570660	5.1469360
H	4.8433950	3.4307370	6.4881640
H	4.1732880	5.1967330	1.6368750