39
AO
C        0.1705070000     -0.0545350000     -3.6101840000                 
C        0.8100190000     -0.0626260000     -2.3782700000                 
C        0.0826300000     -0.0574700000     -1.1591630000                 
C       -1.3496560000     -0.0301260000     -1.2031430000                 
C       -1.9881860000     -0.0079110000     -2.4776760000                 
C       -1.2718930000     -0.0164400000     -3.6310890000                 
C       -2.0460620000     -0.0169230000      0.0000000000                 
C       -1.3496560000     -0.0301260000      1.2031430000                 
C        0.0826300000     -0.0574700000      1.1591630000                 
C        0.8100190000     -0.0626260000      2.3782700000                 
H        1.8889800000     -0.0726400000      2.3016990000                 
C        0.1705070000     -0.0545350000      3.6101840000                 
C       -1.2718930000     -0.0164400000      3.6310890000                 
C       -1.9881860000     -0.0079110000      2.4776760000                 
H        1.8889800000     -0.0726400000     -2.3016990000                 
H       -3.0729100000      0.0196390000     -2.5146260000                 
H       -1.7980850000      0.0049080000     -4.5757330000                 
H       -3.1327580000      0.0060110000      0.0000000000                 
H       -1.7980850000      0.0049080000      4.5757330000                 
H       -3.0729100000      0.0196390000      2.5146260000                 
N        0.7654930000     -0.0706610000      0.0000000000                 
N        0.8650480000     -0.0910130000     -4.7921340000                 
N        0.8650480000     -0.0910130000      4.7921340000                 
C        0.1962250000      0.2165950000     -6.0471370000                 
H       -0.2247890000      1.2301200000     -6.0565280000                 
H        0.9217490000      0.1417070000     -6.8556040000                 
H       -0.6047670000     -0.4960010000     -6.2584220000                 
C        2.3113860000      0.0131250000     -4.7580740000                 
H        2.7452720000     -0.7846940000     -4.1490230000                 
H        2.6999500000     -0.0920230000     -5.7698850000                 
H        2.6484030000      0.9774820000     -4.3526970000                 
C        0.1962250000      0.2165950000      6.0471370000                 
H        0.9217490000      0.1417070000      6.8556040000                 
H       -0.2247890000      1.2301200000      6.0565280000                 
H       -0.6047670000     -0.4960010000      6.2584220000                 
C        2.3113860000      0.0131250000      4.7580740000                 
H        2.6484030000      0.9774820000      4.3526970000                 
H        2.6999500000     -0.0920230000      5.7698850000                 
H        2.7452720000     -0.7846940000      4.1490230000                 
40
AOH
N        4.7932530000      0.8434830000     -0.0126400000                 
N       -4.7932530000      0.8434830000     -0.0126410000                 
N        0.0000000000      0.7158650000      0.0207290000                 
H        0.0000000000      1.7293070000      0.0205080000                 
C       -1.2086150000      0.0829290000      0.0169360000                 
C       -3.6393680000     -1.2831700000      0.0009760000                 
H       -4.5804240000     -1.8147880000     -0.0017500000                 
C        1.2135530000     -1.3408050000      0.0157270000                 
C       -1.2135530000     -1.3408050000      0.0157250000                 
C        1.2086150000      0.0829290000      0.0169360000                 
C        0.0000000000     -2.0215700000      0.0168270000                 
H        0.0000000000     -3.1078590000      0.0157860000                 
C        3.6393680000     -1.2831700000      0.0009780000                 
H        4.5804240000     -1.8147870000     -0.0017470000                 
C       -2.3911020000      0.8177410000      0.0111470000                 
H       -2.3266040000      1.8974460000      0.0087320000                 
C        2.3911020000      0.8177410000      0.0111480000                 
H        2.3266030000      1.8974460000      0.0087330000                 
C       -2.4802450000     -1.9899020000      0.0094220000                 
H       -2.5046160000     -3.0743350000      0.0117710000                 
C        2.4802460000     -1.9899020000      0.0094240000                 
H        2.5046160000     -3.0743350000      0.0117730000                 
C        3.6300650000      0.1577310000     -0.0006090000                 
C       -3.6300650000      0.1577310000     -0.0006100000                 
C        6.0745030000      0.1508750000     -0.0589720000                 
H        6.8689420000      0.8914650000     -0.1179110000                 
H        6.1467240000     -0.4943320000     -0.9393060000                 
H        6.2366020000     -0.4549390000      0.8379810000                 
C       -4.7789710000      2.2970790000      0.0170430000                 
H       -4.2632080000      2.6686130000      0.9086260000                 
H       -4.2842950000      2.7085910000     -0.8694760000                 
H       -5.8034790000      2.6614750000      0.0386410000                 
C       -6.0745030000      0.1508750000     -0.0589730000                 
H       -6.1467220000     -0.4943360000     -0.9393040000                 
H       -6.2366050000     -0.4549340000      0.8379820000                 
H       -6.8689420000      0.8914660000     -0.1179180000                 
C        4.7789710000      2.2970800000      0.0170370000                 
H        4.2842930000      2.7085870000     -0.8694820000                 
H        4.2632100000      2.6686180000      0.9086200000                 
H        5.8034790000      2.6614750000      0.0386320000                 
1
H
H        0.0000000000      0.0000000000      0.0000000000                 
21
(4)
C       -2.9837840000     -1.4314670000      0.0001540000                 
C       -3.4864300000     -0.1304910000      0.0001280000                 
C       -2.6316930000      0.9691660000      0.0000760000                 
C       -1.2939770000      0.6593220000      0.0000370000                 
C       -0.7287700000     -0.6068920000      0.0000400000                 
C       -1.6177080000     -1.6803380000      0.0001140000                 
H       -3.6739110000     -2.2665870000      0.0002060000                 
H       -4.5560650000      0.0397080000      0.0001560000                 
H       -3.0020240000      1.9861150000      0.0000660000                 
H       -1.2366750000     -2.6944560000      0.0001500000                 
C        1.2939770000      0.6593220000     -0.0000460000                 
C        2.6316930000      0.9691660000     -0.0000890000                 
C        3.4864300000     -0.1304910000     -0.0001260000                 
C        2.9837840000     -1.4314670000     -0.0001350000                 
C        1.6177080000     -1.6803380000     -0.0000920000                 
C        0.7287700000     -0.6068920000     -0.0000310000                 
H        3.0020240000      1.9861150000     -0.0000930000                 
H        4.5560650000      0.0397080000     -0.0001560000                 
H        3.6739110000     -2.2665870000     -0.0001760000                 
H        1.2366750000     -2.6944560000     -0.0001140000                 
Cl       0.0000000000      1.9128720000     -0.0000120000                 
60
AO4
N       -0.1819430000      1.1520590000     -1.0479640000                 
C        0.9164760000      1.3946140000     -0.3083740000                 
C       -1.3919340000      1.2732290000     -0.4733360000                 
C        2.1875310000      1.2708770000     -0.9221780000                 
C        0.8417770000      1.7542170000      1.0763260000                 
C       -2.5427170000      0.9694860000     -1.2452920000                 
C       -1.5549010000      1.6653930000      0.8946580000                 
C        3.3628250000      1.4355430000     -0.2035380000                 
H        2.1990800000      1.0023900000     -1.9697880000                 
C       -0.4143620000      1.8930860000      1.6547550000                 
C        2.0588250000      1.9416650000      1.7929880000                 
C       -3.8222910000      1.0648230000     -0.7156390000                 
H       -2.3750620000      0.6522690000     -2.2658530000                 
C       -2.8765410000      1.7695250000      1.4164880000                 
N        4.5929510000      1.2501010000     -0.7754290000                 
C        3.2668940000      1.7877700000      1.1919170000                 
H       -0.5043700000      2.1690410000      2.7021300000                 
H        2.0067380000      2.2121390000      2.8432130000                 
N       -4.9380080000      0.7687360000     -1.4563480000                 
C       -3.9650470000      1.4884850000      0.6554940000                 
H       -3.0029630000      2.0688740000      2.4524150000                 
C        4.6801570000      1.0686280000     -2.2111370000                 
C        5.8061140000      1.6019750000     -0.0562600000                 
H        4.1654330000      1.9369720000      1.7750620000                 
C       -4.7646440000      0.1731140000     -2.7676890000                 
C       -6.2276420000      0.5973740000     -0.8050290000                 
H       -4.9490580000      1.5713240000      1.0960710000                 
H        4.0942540000      0.2031780000     -2.5335100000                 
H        4.3195690000      1.9497830000     -2.7595720000                 
H        5.7184930000      0.8901300000     -2.4862070000                 
H        5.8935780000      1.0385100000      0.8763500000                 
H        5.8586590000      2.6733670000      0.1757570000                 
H        6.6647500000      1.3455540000     -0.6749180000                 
H       -4.1875370000      0.8313110000     -3.4233680000                 
H       -4.2495450000     -0.7967600000     -2.7154240000                 
H       -5.7416740000      0.0215410000     -3.2237820000                 
H       -6.5351700000      1.5067180000     -0.2840890000                 
H       -6.2248010000     -0.2338050000     -0.0877140000                 
H       -6.9777250000      0.3900920000     -1.5665900000                 
Cl      -0.5845760000     -2.1812240000     -1.2150100000                 
C       -1.0971280000     -1.8741600000      0.4797200000                 
C        1.1562230000     -2.1005620000     -0.7635540000                 
C       -2.4151390000     -1.8219950000      0.8611570000                 
C        0.0135440000     -1.7130010000      1.2924930000                 
C        2.1729000000     -2.2722640000     -1.6697900000                 
C        1.2837310000     -1.8441340000      0.5926090000                 
C       -2.6229770000     -1.5681520000      2.2137280000                 
H       -3.2333190000     -1.9565830000      0.1666150000                 
C       -0.2357900000     -1.4537710000      2.6386780000                 
C        3.4562090000     -2.1807320000     -1.1353220000                 
H        1.9998470000     -2.4641160000     -2.7205880000                 
C        2.5828770000     -1.7519390000      1.0872160000                 
C       -1.5484890000     -1.3841810000      3.0843040000                 
H       -3.6389910000     -1.5066400000      2.5836950000                 
H        0.5944770000     -1.3082600000      3.3195990000                 
C        3.6537950000     -1.9234540000      0.2203920000                 
H        4.3066200000     -2.3052870000     -1.7943050000                 
H        2.7427490000     -1.5473440000      2.1390710000                 
H       -1.7430130000     -1.1801070000      4.1303880000                 
H        4.6641060000     -1.8484850000      0.6039880000                 
21
(5)
C       -2.9607960000     -1.8123750000      0.0001400000                 
C       -3.5102360000     -0.5316350000      0.0001400000                 
C       -2.6928140000      0.5950910000      0.0000960000                 
C       -1.3407340000      0.3412530000      0.0000480000                 
C       -0.7303750000     -0.9073510000      0.0000380000                 
C       -1.5868730000     -2.0085100000      0.0000920000                 
H       -3.6184250000     -2.6732300000      0.0001790000                 
H       -4.5849750000     -0.3978220000      0.0001770000                 
H       -3.1110440000      1.5936280000      0.0000990000                 
H       -1.1728380000     -3.0096970000      0.0000970000                 
C        1.3407340000      0.3412530000     -0.0000530000                 
C        2.6928140000      0.5950910000     -0.0001040000                 
C        3.5102360000     -0.5316350000     -0.0001330000                 
C        2.9607960000     -1.8123750000     -0.0001160000                 
C        1.5868730000     -2.0085100000     -0.0000650000                 
C        0.7303750000     -0.9073510000     -0.0000260000                 
H        3.1110440000      1.5936280000     -0.0001200000                 
H        4.5849750000     -0.3978220000     -0.0001710000                 
H        3.6184250000     -2.6732300000     -0.0001430000                 
H        1.1728380000     -3.0096970000     -0.0000560000                 
Br       0.0000000000      1.7387590000     -0.0000120000
60
AO5
N       -0.1543140000      0.9546660000     -1.3175140000                 
C        0.9565440000      1.3988610000     -0.7006090000                 
C       -1.3548920000      1.2670360000     -0.7985570000                 
C        2.2174230000      1.0654830000     -1.2542200000                 
C        0.9047160000      2.1774450000      0.5009370000                 
C       -2.5188700000      0.7538620000     -1.4268480000                 
C       -1.4953450000      2.0660230000      0.3818670000                 
C        3.4042160000      1.4285350000     -0.6340970000                 
H        2.2107020000      0.4785940000     -2.1624720000                 
C       -0.3420480000      2.5065040000      1.0197050000                 
C        2.1337850000      2.5666830000      1.1078980000                 
C       -3.7898160000      1.0170750000     -0.9338040000                 
H       -2.3692880000      0.1420190000     -2.3063390000                 
C       -2.8086160000      2.3410690000      0.8610980000                 
N        4.6236070000      1.0456630000     -1.1241460000                 
C        3.3313590000      2.2117560000      0.5750600000                 
H       -0.4146600000      3.0978430000      1.9286980000                 
H        2.0998460000      3.1590330000      2.0171760000                 
N       -4.9172140000      0.5120030000     -1.5279250000                 
C       -3.9097420000      1.8466760000      0.2397240000                 
H       -2.9181290000      2.9500350000      1.7532250000                 
C        4.6909490000      0.4110960000     -2.4258110000                 
C        5.8521880000      1.5727320000     -0.5541080000                 
H        4.2403790000      2.5259430000      1.0694810000                 
C       -4.7667750000     -0.4505390000     -2.6023100000                 
C       -6.1961140000      0.5584210000     -0.8351570000                 
H       -4.8864150000      2.0716310000      0.6456340000                 
H        4.0872400000     -0.5007820000     -2.4504370000                 
H        4.3379660000      1.0761810000     -3.2259110000                 
H        5.7228020000      0.1341330000     -2.6358190000                 
H        5.9248300000      1.3458400000      0.5127590000                 
H        5.9430320000      2.6583720000     -0.6874180000                 
H        6.6983980000      1.0974020000     -1.0478540000                 
H       -4.2025520000     -0.0222460000     -3.4355650000                 
H       -4.2488680000     -1.3621530000     -2.2705640000                 
H       -5.7517980000     -0.7277120000     -2.9742160000                 
H       -6.5115730000      1.5874660000     -0.6466930000                 
H       -6.1704210000      0.0188460000      0.1203490000                 
H       -6.9519660000      0.0960910000     -1.4679520000                 
Br      -0.5531210000     -2.3458000000     -0.5747430000                 
C       -1.0969970000     -1.4635480000      1.0530230000                 
C        1.2771100000     -2.0655060000     -0.0211890000                 
C       -2.4140980000     -1.2844610000      1.4082280000                 
C        0.0172790000     -1.0581360000      1.7763140000                 
C        2.3620470000     -2.4850570000     -0.7553840000                 
C        1.3132190000     -1.3890600000      1.1915790000                 
C       -2.6231040000     -0.6212750000      2.6128890000                 
H       -3.2423680000     -1.6224050000      0.7995140000                 
C       -0.2370350000     -0.3885210000      2.9733770000                 
C        3.6069750000     -2.1980460000     -0.2026930000                 
H        2.2718790000     -3.0024880000     -1.7018500000                 
C        2.5802650000     -1.1144300000      1.7062010000                 
C       -1.5466400000     -0.1774040000      3.3792040000                 
H       -3.6390290000     -0.4454650000      2.9445660000                 
H        0.5905410000     -0.0353850000      3.5770410000                 
C        3.7096060000     -1.5206080000      1.0098880000                 
H        4.4997220000     -2.5006660000     -0.7360450000                 
H        2.6746290000     -0.5851490000      2.6467890000                 
H       -1.7356360000      0.3456680000      4.3090140000                 
H        4.6898860000     -1.2999390000      1.4147550000                 
21
(6)
C        2.9330190000      2.1653490000      0.0002160000                 
C        3.5287880000      0.9047320000      0.0001080000                 
C        2.7450950000     -0.2425380000      0.0000220000                 
C        1.3724430000     -0.0722150000      0.0000060000                 
C        0.7334400000      1.1701300000      0.0000530000                 
C        1.5529510000      2.3025870000      0.0001990000                 
H        3.5553990000      3.0525520000      0.0003170000                 
H        4.6083650000      0.8114810000      0.0001110000                 
H        3.1921050000     -1.2283650000     -0.0000280000                 
H        1.1092860000      3.2911600000      0.0003230000                 
C       -1.3724430000     -0.0722160000     -0.0000060000                 
C       -2.7450950000     -0.2425380000     -0.0000240000                 
C       -3.5287880000      0.9047320000     -0.0000950000                 
C       -2.9330190000      2.1653490000     -0.0001870000                 
C       -1.5529510000      2.3025870000     -0.0001670000                 
C       -0.7334400000      1.1701300000     -0.0000360000                 
H       -3.1921050000     -1.2283650000      0.0000140000                 
H       -4.6083650000      0.8114810000     -0.0000990000                 
H       -3.5553990000      3.0525520000     -0.0002770000                 
H       -1.1092860000      3.2911600000     -0.0002790000                 
I        0.0000000000     -1.6337770000     -0.0000120000                 
60
AO6
N        4.3264000000     -2.2364070000     -0.5154860000                 
N       -5.1865860000     -1.6423780000      0.2281510000                 
N       -0.4528460000     -2.0514670000     -0.3824270000                 
C       -1.6106580000     -1.4855610000     -0.7689860000                 
C       -4.0646670000     -0.2728530000     -1.4411050000                 
H       -5.0023860000      0.1970390000     -1.7041870000                 
C        0.7217180000     -0.6420290000     -1.9819400000                 
C       -1.6673550000     -0.4685850000     -1.7755610000                 
C        0.6948260000     -1.6387320000     -0.9515750000                 
C       -0.4792810000     -0.0704870000     -2.3783430000                 
H       -0.4879220000      0.7047860000     -3.1403120000                 
C        3.1437640000     -0.7728920000     -2.0466380000                 
H        4.0825250000     -0.4384980000     -2.4672680000                 
C       -2.8116550000     -1.8903460000     -0.1300510000                 
H       -2.7275400000     -2.6675270000      0.6177340000                 
C        1.9184860000     -2.1869960000     -0.4911100000                 
H        1.8607630000     -2.9163720000      0.3057620000                 
C       -2.9309920000      0.1121670000     -2.0829080000                 
H       -2.9758830000      0.8841550000     -2.8451910000                 
C        1.9837300000     -0.2490250000     -2.5152390000                 
H        2.0038950000      0.4990480000     -3.3015560000                 
C        3.1399270000     -1.7600560000     -0.9936720000                 
C       -4.0312420000     -1.2963770000     -0.4249110000                 
C        5.5883770000     -1.6418960000     -0.9226010000                 
H        6.3919860000     -2.0977480000     -0.3471340000                 
H        5.6083200000     -0.5627450000     -0.7335810000                 
H        5.7973960000     -1.8121510000     -1.9842150000                 
C       -5.1661330000     -2.7748200000      1.1344080000                 
H       -4.9187580000     -3.7129920000      0.6185130000                 
H       -4.4354970000     -2.6220390000      1.9340180000                 
H       -6.1472030000     -2.8816000000      1.5948350000                 
C       -6.4781830000     -1.2044560000     -0.2781610000                 
H       -6.5547320000     -0.1143480000     -0.2886290000                 
H       -6.6777520000     -1.5793850000     -1.2901410000                 
C        4.3222510000     -3.2412910000      0.5282250000                 
H        3.8648960000     -2.8682070000      1.4532040000                 
H        3.7710900000     -4.1340960000      0.2129200000                 
H        5.3471710000     -3.5364470000      0.7461450000                 
H       -7.2565990000     -1.5794540000      0.3842490000                 
C       -0.2222700000      2.3465930000      0.0655880000                 
C        1.0637870000      0.6724240000      1.8178010000                 
C       -1.0213610000      3.1176090000     -0.7593200000                 
C        1.1572900000      2.1992390000     -0.0875500000                 
C        1.5571260000     -0.2148650000      2.7571480000                 
C        1.8469580000      1.3135750000      0.8551460000                 
C       -0.3988710000      3.7813240000     -1.8086740000                 
H       -2.0896140000      3.1931190000     -0.6006540000                 
C        1.7508650000      2.8851630000     -1.1507440000                 
C        2.9232170000     -0.4694900000      2.7355440000                 
H        0.9078600000     -0.6939180000      3.4787340000                 
C        3.2171720000      1.0377240000      0.8676780000                 
C        0.9775730000      3.6627520000     -1.9990660000                 
H       -0.9923900000      4.3905230000     -2.4802200000                 
H        2.8173580000      2.7980680000     -1.3209530000                 
C        3.7439920000      0.1568960000      1.7994170000                 
H        3.3454910000     -1.1620470000      3.4541290000                 
H        3.8691640000      1.5065780000      0.1402520000                 
H        1.4515220000      4.1821920000     -2.8237570000                 
H        4.8065240000     -0.0564590000      1.7888970000                 
I       -0.9373360000      1.2181890000      1.6575460000                 