  157
Intermediate I 
Cl    -7.259658     2.537876    -0.289230
 P     2.279038    -3.951896    -1.366239
 O    -0.374695     5.286245    -0.241396
 O     0.486404     6.519011    -2.384241
 O     2.267105     7.805558    -2.695487
 O    -1.923961     1.286174     2.518757
 O    -1.897282     2.238631    -2.103048
 O     2.123012    -5.119908    -2.549365
 O     3.471573    -3.031193    -1.674074
 O     2.281540    -4.690593    -0.035504
 O     0.835231    -3.155883    -1.641675
 O     3.878169    -0.582365    -2.318783
 O    -1.714756    -7.698736     1.181852
 O     3.848650    -3.628193     2.329475
 O     2.574862     2.019663    -0.189708
 O     0.420491     2.894282     1.575639
 O     1.239450    -0.067401     3.953178
 O    -0.131139    -2.838166     2.088896
 N     1.071550     2.288808    -2.814665
 N    -2.728617    -1.228932    -2.600515
 N    -5.110584     4.457789     1.457617
 N    -2.850588     4.670892     1.058808
 N    -4.034766     3.099916     0.002167
 N    -4.393857    -2.529203    -0.030927
 N    -3.375824    -0.929443     1.103931
 N    -1.686481    -5.841895     2.282860
 N     0.575793     0.318183     1.148717
 N    -4.367588    -2.685644    -4.633077
 N    -5.613998    -2.959619    -2.758259
 N    -6.483760    -3.628214    -4.663271
 C     0.336311     8.765310    -1.623748
 C     1.099090     7.605659    -2.290248
 C    -1.577195     0.310851     6.581851
 C    -2.199666    -0.564556     5.675517
 C    -1.077897     1.527983     6.081901
 C    -2.338929    -0.247145     4.325376
 C    -1.188001     1.851017     4.731437
 C    -1.818354     0.963700     3.835501
 C    -1.484056    -0.033820     8.058385
 C     0.956890    -1.750983    -1.984225
 C     0.807702     1.042247    -2.476245
 C     2.446008     2.682826    -3.258485
 C    -4.284480     0.667513    -2.608860
 C    -2.869324     0.074888    -2.476184
 C    -1.730401     0.999039    -2.230352
 C    -0.422721     0.373127    -2.216236
 C    -0.364530    -1.070391    -2.169823
 C    -1.503336    -1.812368    -2.402249
 C     7.616795     1.078795    -3.155057
 C     6.450210     1.567847    -3.754725
 C     7.501727     0.010604    -2.254669
 C     5.207776     1.000953    -3.484754
 C     6.264536    -0.572811    -1.973054
 C     5.104396    -0.076307    -2.593458
 C     9.010142     1.689804    -3.393102
 C    -3.997907     4.081993     0.848163
 C    -5.262189     5.581360     2.394263
 C    -5.350206    -1.630714     0.459009
 C    -4.716827    -0.637873     1.142632
 C    -3.209720    -2.074090     0.422697
 C    -6.859387    -1.672982     0.158240
 C    -1.561418    -6.502487     1.150372
 C    -1.232309    -5.725613    -0.138202
 C     6.351167    -0.329263     2.948956
 C     6.132194    -1.262593     3.968188
 C     5.762309    -0.553017     1.698727
 C     5.327126    -2.384914     3.756031
 C     4.941897    -1.660607     1.472198
 C     4.704249    -2.584735     2.507445
 C     7.101366     0.987326     3.224775
 C     1.769583     0.855329     1.792605
 C     2.888639     0.989177     0.765763
 C     1.444631     2.242519     2.366630
 C     2.224830    -0.087676     2.916045
 C    -5.474062    -3.092185    -4.040557
 C    -4.007277    -2.815410    -6.036116
 H    -0.100640     5.789703    -1.081124
 H     0.416509     4.860091     0.103361
 H    -0.026048     8.453299    -0.636072
 H     0.965186     9.653607    -1.520337
 H    -0.551388     9.018950    -2.216765
 H    -2.597090    -1.510808     6.034502
 H    -0.593313     2.227727     6.758660
 H    -2.827664    -0.939637     3.649787
 H    -0.810627     2.799375     4.360017
 H    -1.318299     2.018068     2.275128
 H    -1.413226    -1.115344     8.211641
 H    -2.366633     0.314196     8.610418
 H    -0.608211     0.429754     8.523611
 H     0.329101     2.985275    -2.761400
 H     2.305068    -5.960635    -2.107024
 H    -1.461597    -2.894427    -2.422226
 H     3.163482     2.266119    -2.558178
 H     2.490255     3.774671    -3.239674
 H     2.612547     2.330357    -4.278318
 H    -4.898049     0.037268    -3.257129
 H    -4.239189     1.681917    -3.009469
 H    -4.780349     0.717609    -1.633275
 H     1.703696     0.426712    -2.497891
 H     1.562486    -1.667177    -2.894086
 H     1.527564    -1.241280    -1.202819
 H     6.516714     2.390179    -4.463666
 H     8.394862    -0.386801    -1.777695
 H     4.334631     1.319760    -4.028500
 H     6.187652    -1.417315    -1.295699
 H     3.853270    -1.556475    -2.068265
 H     9.278788     2.394448    -2.596441
 H     9.050246     2.236722    -4.340431
 H     9.778614     0.911058    -3.418551
 H    -5.960276     3.972209     1.130846
 H    -2.823433     5.495333     1.637732
 H    -2.029811     4.619014     0.427544
 H    -4.965189     2.744693    -0.270720
 H    -3.252741     2.914037    -0.624793
 H    -4.973519     6.536634     1.937890
 H    -4.673932     5.428598     3.306815
 H    -6.315324     5.636126     2.669028
 H    -5.094434     0.263536     1.600110
 H    -2.242966    -2.519040     0.246974
 H    -2.653333    -0.311387     1.460413
 H    -7.300104    -2.639146     0.430968
 H    -7.057668    -1.476273    -0.901939
 H    -7.362126    -0.877437     0.711154
 H    -1.786609    -6.405176     3.112587
 H    -1.406395    -4.872141     2.384594
 H    -1.891010    -4.860755    -0.259458
 H    -1.358479    -6.408323    -0.978165
 H    -0.196173    -5.372412    -0.110569
 H     6.586963    -1.113086     4.944640
 H     5.948768     0.140616     0.883588
 H     5.156709    -3.110776     4.545559
 H     4.498513    -1.837354     0.495228
 H     3.567581    -3.770990     1.400506
 H     7.871617     0.856432     3.991707
 H     6.414119     1.765117     3.579571
 H     7.585122     1.365082     2.319069
 H     0.785380    -0.570482     0.703089
 H    -0.135656     0.120715     1.846270
 H     2.741229     2.879962     0.215528
 H     0.329206     2.335446     0.778718
 H     1.586884    -0.552775     4.711058
 H     3.022631     0.076499     0.182035
 H     3.835689     1.204514     1.270240
 H     2.348277     2.868808     2.389566
 H     1.079149     2.156050     3.389541
 H     2.350617    -1.096905     2.505281
 H     3.201421     0.222335     3.316477
 H     0.269452    -2.389130     2.845695
 H     0.593408    -3.327009     1.663599
 H    -3.735759    -2.156039    -3.995594
 H    -4.859628    -2.724947    -2.095626
 H    -6.500685    -3.131968    -2.313114
 H    -6.540302    -3.649290    -5.668136
 H    -7.234538    -4.062010    -4.154064
 H    -4.551198    -2.106975    -6.673005
 H    -4.182356    -3.834862    -6.397584
 H    -2.941274    -2.606915    -6.126428

157
Intermediate II
Cl        -7.1146020000          2.3387310000          0.2518380000
P          2.5022390000         -3.6341950000         -0.8943920000
O         -0.3188330000          4.7272420000         -0.7519310000
O          0.9959860000          6.2053300000         -2.3615740000
O          2.7842010000          7.5146520000         -2.3152560000
O         -2.9655470000         -6.6445180000          0.7650650000
O          4.2163300000         -3.9910910000          2.4878680000
O          1.2283060000         -2.9158100000          2.6613210000
O          4.2282660000         -0.6623010000         -1.9139420000
O          0.5869600000          3.1721280000          1.2602670000
O          3.8664830000         -3.1550010000         -1.3698750000
O          2.3309240000         -4.0153950000          0.5755360000
O         -1.6816430000          1.9367920000         -1.5184670000
O          2.0138990000         -4.9296840000         -1.8139680000
O          1.3122800000         -2.5356390000         -1.2243810000
O          2.8801190000          1.4084070000          1.6677940000
O         -0.5817010000         -1.0295450000          2.0491090000
O         -2.9850100000          0.8076520000          2.5550120000
N         -1.5219240000         -5.2261790000          1.6304310000
N         -3.4031720000         -1.9071280000          1.1299420000
N         -4.4319660000         -2.0891870000         -0.8128360000
N         -6.3335330000         -3.8581240000         -5.1715600000
N         -5.7585390000         -3.3415150000         -3.0969970000
N         -4.2817400000         -2.8979050000         -4.7564340000
N         -2.6842150000          4.3017200000          1.0077880000
N         -4.9770780000          4.4849310000          1.1931940000
N         -4.0082830000          2.8640970000         -0.0616450000
N          0.8787700000          2.6208470000         -2.4856890000
N         -2.4696670000         -1.1246020000         -3.2521420000
N          1.4364500000          0.9179180000         -0.3836990000
C          0.6955420000          8.4211180000         -1.5450630000
C          1.5714970000          7.2891820000         -2.1125820000
C         -2.0046400000         -5.8984700000          0.6023420000
C         -1.4222960000         -5.5958780000         -0.7746810000
C         -6.8650330000         -1.4889990000         -0.0980800000
C         -5.3587960000         -1.6907470000          0.1513730000
C         -4.7275160000         -1.5868400000          1.3558430000
C         -3.2589390000         -2.1989190000         -0.1708640000
C         -3.7688650000         -2.7805680000         -6.1299950000
C         -5.4481400000         -3.3676100000         -4.3558600000
C         -5.0217290000          5.6784660000          2.0486870000
C         -3.8918710000          3.8911640000          0.7245940000
C          7.3000680000          0.6921280000          3.6299650000
C          5.7131040000         -2.8002780000          3.9344290000
C          6.4752930000         -1.6614700000          4.2067030000
C          6.5507590000         -0.6079000000          3.2883510000
C          5.8316130000         -0.7130420000          2.0896300000
C          5.0520560000         -1.8351260000          1.8068860000
C          4.9804170000         -2.8933970000          2.7346850000
C          9.5217790000          1.1981510000         -3.0193390000
C          5.6761310000          0.8123480000         -3.1070120000
C          6.9615610000          1.2777000000         -3.3865000000
C          8.0852930000          0.6908890000         -2.7929810000
C          7.8875930000         -0.3724330000         -1.9000410000
C          6.6079260000         -0.8512800000         -1.6081150000
C          5.4876540000         -0.2506320000         -2.2080070000
C          2.2072770000          3.1298620000         -2.8516100000
C         -0.1734030000          1.9463700000          1.1912500000
C         -3.9139120000          0.7585690000         -2.8191520000
C          1.1075360000         -2.0522260000         -2.5817550000
C         -1.4853740000          0.7584780000         -2.0510940000
C         -2.5826000000          0.0884960000         -2.7157970000
C         -1.2920230000         -1.7854070000         -3.1737820000
C         -0.1426110000         -1.2159640000         -2.6283420000
C         -0.2139960000          0.0824700000         -2.0592580000
C          1.0570150000          0.7065680000         -1.6394970000
C          1.7826730000          0.5283520000          1.9512290000
C          0.7063860000          0.7264610000          0.8694790000
C         -0.1942470000         -0.5252460000          0.7608530000
C         -2.3049800000         -0.1805050000          8.1276170000
C         -2.8785460000         -0.9479570000          5.7788580000
C         -3.0702800000         -0.7306530000          4.4195050000
C         -2.6984730000          0.5046100000          3.8493980000
C         -2.0584160000          1.4621010000          4.6600000000
C         -1.9053210000          1.2390460000          6.0301270000
C         -2.3407680000          0.0379260000          6.6234360000
H          0.2044380000          5.4205180000         -1.3355180000
H         -1.0044360000          4.3983280000         -1.3506360000
H          0.1742140000          8.0866920000         -0.6392160000
H          1.2969610000          9.3026990000         -1.3134460000
H         -0.0800180000          8.6923670000         -2.2722530000
H         -1.4733150000         -6.5035910000         -1.3785030000
H         -3.1895080000         -1.8978560000          6.2088100000
H         -1.4538140000          2.0130930000          6.6455970000
H         -3.5132260000         -1.5124480000          3.8135450000
H         -1.7550680000          2.4015430000          4.2093990000
H         -3.6926840000          0.2508010000          2.2065670000
H         -2.1927180000         -1.2412780000          8.3736480000
H         -3.2305730000          0.1685040000          8.6035010000
H         -1.4762190000          0.3614870000          8.5949160000
H          0.4831620000          3.1855690000         -1.7308960000
H          2.7835830000         -5.2380440000         -2.3128310000
H         -1.2624830000         -2.7904350000         -3.5892770000
H          2.9137520000          2.8891170000         -2.0505510000
H          2.1887420000          4.2216820000         -2.9708950000
H          2.5511290000          2.6483490000         -3.7723620000
H          1.9010830000          0.5431560000         -2.3024470000
H         -3.7979650000          1.8333540000         -2.9812460000
H         -4.4955390000          0.6337810000         -1.8982920000
H         -4.4949740000          0.3218990000         -3.6353060000
H          0.9964550000         -2.9170300000         -3.2446920000
H          2.0005950000         -1.4993180000         -2.8901760000
H          7.0882790000          2.1075670000         -4.0777880000
H          8.7477510000         -0.8399670000         -1.4260150000
H          4.8060590000          1.2663190000         -3.5703980000
H          6.4661330000         -1.6793800000         -0.9212080000
H          4.1873730000         -1.6235200000         -1.6442520000
H          9.8417450000          1.8620540000         -2.2069140000
H          9.6046940000          1.7617570000         -3.9541890000
H         10.2295660000          0.3642990000         -3.0624750000
H         -5.8586320000          3.9834450000          0.9855920000
H         -2.5364500000          5.1744390000          1.4874940000
H         -1.8629600000          3.9602450000          0.5291660000
H         -4.9536710000          2.4881930000         -0.2146350000
H         -3.1956600000          2.4447650000         -0.5292000000
H         -4.5667700000          6.5459500000          1.5547900000
H         -4.5242810000          5.5168320000          3.0135380000
H         -6.0711770000          5.9045810000          2.2374480000
H         -5.1162790000         -1.3594830000          2.3361670000
H         -2.3121850000         -2.4460980000         -0.6251060000
H         -2.5958380000         -1.7879450000          1.7499510000
H         -7.4558050000         -2.1548170000          0.5385320000
H         -7.1080840000         -1.6954710000         -1.1442530000
H         -7.1458230000         -0.4484720000          0.1071890000
H         -0.3927270000         -5.2326190000         -0.7492890000
H         -2.0506700000         -4.8372370000         -1.2524420000
H         -1.9202830000         -5.4350050000          2.5334780000
H         -0.6613570000         -4.6941930000          1.6125950000
H         -3.7554850000         -2.2865930000         -4.0808110000
H         -5.1558070000         -2.8919040000         -2.3613870000
H         -6.6923190000         -3.5748270000         -2.7997410000
H         -6.1415660000         -3.9453940000         -6.1562140000
H         -7.1223360000         -4.3770460000         -4.8235530000
H         -2.8196160000         -2.2506040000         -6.0596890000
H         -4.4389250000         -2.2009050000         -6.7772150000
H         -3.5901450000         -3.7640680000         -6.5787510000
H          7.0212340000         -1.5990690000          5.1450620000
H          5.9018630000          0.0803970000          1.3484510000
H          5.6604540000         -3.6229150000          4.6413310000
H          4.5256690000         -1.9136770000          0.8612110000
H          3.7146330000         -3.9308190000          1.6399290000
H          8.1424650000          0.5009550000          4.3025550000
H          6.6380200000          1.4112960000          4.1272750000
H          7.6882300000          1.1738160000          2.7275080000
H          1.9486730000         -3.0043620000          3.2973200000
H          1.6003620000         -3.2836940000          1.8201680000
H          2.4016090000          1.1957270000         -0.2181800000
H          0.2225300000          2.6693400000         -3.2606740000
H          3.6808130000          0.9763200000          1.9956800000
H          0.3843560000          3.7044440000          0.4669850000
H          0.1076280000         -1.6591380000          2.3610570000
H          2.1224280000         -0.5149180000          1.9577310000
H          1.3436210000          0.7507150000          2.9289310000
H         -0.6416800000          1.7633020000          2.1615370000
H         -0.9542190000          2.0037430000          0.4329120000
H         -1.1201830000         -0.2619360000          0.2542280000
H          0.3229540000         -1.2988360000          0.1948530000
 
157
Intermediate IIIA
Cl         7.4939590000          1.5090040000          1.7628880000
P         -1.9371750000         -2.4620320000         -2.7776030000
O          0.1682320000          1.8370350000          4.6043010000
O         -1.0404120000          1.1775700000         -3.6911900000
O          0.3947890000          1.5988420000         -1.4723840000
O          1.0109780000          0.5159700000          2.2792640000
O         -1.7994240000          3.0779950000          1.1425020000
O         -3.9293100000          1.5964250000         -4.8182120000
O          2.7149660000         -1.8638520000         -6.2408910000
O         -3.9807550000         -3.2265440000          0.3396010000
O         -0.6778210000         -2.5883970000         -1.7006610000
O         -1.5023100000         -1.3976310000         -3.7886370000
O         -3.2967380000         -2.4129220000         -2.0795620000
O         -1.7836610000         -3.9166910000         -3.5598640000
O          2.8349900000         -1.2425330000          2.8886370000
O         -0.8210560000         -0.0090840000          6.1269510000
O         -2.6274750000          0.2922450000          7.3811220000
O          0.4692170000          4.2004400000         -0.2831440000
N         -1.0244270000         -0.2717190000          1.4082580000
N          6.5082740000         -6.1960730000         -1.9522530000
N          5.7749130000         -4.1057440000         -2.1409380000
N          4.4568450000         -5.6221480000         -1.0876810000
N          1.0034830000         -0.9433750000         -5.2225140000
N          3.1449220000          0.3605960000         -1.7600300000
N          4.3746380000         -1.4770870000         -1.7639490000
N          4.4313050000          1.1463120000          2.4220300000
N          2.9971320000          2.5475760000          3.3712510000
N          5.2561030000          3.0606190000          3.2853490000
N          2.7455620000         -3.6535910000          0.1930440000
N         -2.4453150000         -0.9254240000          3.8430000000
C         -0.1416110000          0.4676140000         -0.7299680000
C          0.4641140000          1.5681670000          1.4189720000
C         -1.9206400000          1.8253170000          0.4399960000
C         -0.6799190000          0.9252720000          0.6293660000
C         -7.4529270000          3.2932900000         -0.6607110000
C         -4.8339290000          1.9600340000         -3.8722090000
C         -4.9147740000          1.2329310000         -2.6689260000
C         -5.6810340000          3.0684750000         -4.0684910000
C         -5.7952390000          1.6426320000         -1.6675680000
C         -6.5598830000          3.4565430000         -3.0541970000
C         -6.6218850000          2.7587160000         -1.8421070000
C          4.0740140000         -6.8953780000         -0.4609950000
C          5.5719190000         -5.3198090000         -1.7232690000
C          1.5735130000         -3.2580760000         -4.6466370000
C          1.8143890000         -1.9607910000         -5.4401370000
C          6.7400840000         -0.4348330000         -1.4382890000
C          3.1307670000         -0.9790850000         -1.8637620000
C          4.4513880000          0.7669360000         -1.5992900000
C          5.2101350000         -0.3666940000         -1.6024230000
C          5.2520870000          4.3501690000          3.9906120000
C          4.2266820000          2.2699010000          3.0363610000
C         -9.4001940000         -3.0581240000          2.1930250000
C         -5.2631170000         -3.1694660000          0.7867940000
C         -6.1665400000         -2.2095670000          0.2890650000
C         -5.7103260000         -4.0927500000          1.7499960000
C         -7.4833290000         -2.1860260000          0.7609940000
C         -7.0273300000         -4.0541040000          2.2053200000
C         -7.9353950000         -3.1043990000          1.7204170000
C          1.4603100000         -3.5667110000         -0.1815880000
C          0.5477430000         -2.6389770000          0.3501990000
C          0.9891410000         -1.7765510000          1.3827150000
C          2.3163260000         -1.9583490000          1.8253020000
C          3.1919690000         -2.8567960000          1.1776590000
C         -2.3681360000         -2.3810290000          3.6545560000
C          4.6772960000         -2.9321040000          1.5761390000
C          0.1548520000         -0.7249610000          2.0850330000
C         -0.8335090000         -2.6633340000         -0.2546980000
C         -0.6246320000          1.4751190000          7.9848860000
C         -1.4268120000          0.5074590000          7.0957680000
C          2.0055790000          8.4092130000         -3.7985040000
C          0.8326070000          5.1957230000         -1.1212270000
C          0.3598620000          6.5038640000         -0.9058380000
C          1.6975690000          4.9315280000         -2.1995820000
C          0.7475780000          7.5299280000         -1.7629680000
C          2.0792630000          5.9748270000         -3.0405960000
C          1.6124300000          7.2890740000         -2.8475030000
H         -0.0770390000          1.0793610000          5.2165550000
H         -0.6849210000          2.0687750000          4.2187110000
H         -1.2615430000          0.2059510000         -3.6726230000
H         -1.8767600000          1.5931690000         -3.9466920000
H         -0.9264310000          0.0003460000         -1.3243180000
H          0.6618910000         -0.2556340000         -0.5962710000
H          1.2746050000          1.9380920000          0.7882830000
H          0.1111260000          2.3650830000          2.0695200000
H         -2.1020350000          1.9963570000         -0.6285060000
H         -2.8011590000          1.3254150000          0.8507880000
H         -0.1030700000          1.5968470000         -2.3393440000
H          2.1853810000         -0.5606030000          3.1425100000
H         -1.1773580000          3.6371390000          0.6482110000
H         -1.9891360000         -0.6613030000          4.7345440000
H         -1.7246270000         -0.1200310000          2.1567000000
H         -7.8620550000          2.4754770000         -0.0598710000
H         -6.8307250000          3.9074000000          0.0001960000
H         -8.2859480000          3.9129670000         -1.0067570000
H         -4.0270870000          2.1674780000         -5.5907050000
H         -4.2862400000          0.3555460000         -2.5393870000
H         -5.6345220000          3.6299470000         -5.0002100000
H         -5.8268330000          1.0862420000         -0.7347630000
H         -7.1920630000          4.3282360000         -3.2043230000
H          3.8794600000         -7.6721470000         -1.2089800000
H          4.8300720000         -7.2541200000          0.2484180000
H          3.1532420000         -6.7051810000          0.0894290000
H          7.2694470000         -5.9869340000         -2.5763940000
H          6.3783830000         -7.1660760000         -1.7157750000
H          6.6532690000         -3.8559220000         -2.5666680000
H          5.1353280000         -3.2928360000         -1.9688780000
H          3.8736370000         -4.8175080000         -0.7470900000
H          0.5428640000         -3.3813760000         -4.3129610000
H          1.8615760000         -4.0927890000         -5.2889330000
H          2.2318180000         -3.2641060000         -3.7713560000
H          0.1338480000         -1.0474680000         -4.7011380000
H          1.1482510000         -0.1151820000         -5.7782840000
H          7.0804990000          0.3133160000         -0.7155040000
H          7.0338610000         -1.4185420000         -1.0574570000
H          7.2501610000         -0.2727660000         -2.3953850000
H          2.3072610000          0.9461140000         -1.7861080000
H          2.2273790000         -1.5512030000         -2.0080550000
H          4.7202480000          1.8019810000         -1.4591740000
H          6.2842810000          4.6978710000          4.0295660000
H          4.6501960000          5.1050960000          3.4696290000
H          4.8822950000          4.2488480000          5.0182420000
H          3.6991430000          0.4671510000          2.2885160000
H          5.3887810000          0.9363470000          2.1035900000
H          2.2386190000          1.8682680000          3.3462520000
H          2.7935030000          3.3291790000          3.9744280000
H          6.1522300000          2.7264150000          2.8783450000
H        -10.0934770000         -3.2493350000          1.3652920000
H         -9.5872980000         -3.8095440000          2.9659570000
H         -9.6536190000         -2.0777920000          2.6123250000
H         -3.8427510000         -2.8037170000         -0.5482120000
H         -5.8330540000         -1.5085620000         -0.4704560000
H         -5.0098550000         -4.8336390000          2.1225590000
H         -8.1728310000         -1.4424100000          0.3663430000
H         -7.3537910000         -4.7777770000          2.9487400000
H         -1.4552600000         -1.8580380000          0.1162280000
H         -1.3241090000         -3.6111050000          0.0014960000
H         -0.1130290000         -1.0560160000          3.0917850000
H         -2.7550650000         -2.6598090000          2.6687210000
H         -1.3226340000         -2.7032550000          3.7073160000
H         -2.9150250000         -2.9621590000          4.4134630000
H          5.2187700000         -2.0630990000          1.1891390000
H          4.7888770000         -2.9345790000          2.6629150000
H          5.1257280000         -3.8367930000          1.1613630000
H          1.1365340000         -4.2239830000         -0.9827480000
H         -2.5613970000         -4.4446480000         -3.3313320000
H         -3.4219720000         -0.6588850000          3.9473580000
H          0.2078800000          0.9453930000          8.4647050000
H         -0.1832090000          2.2622000000          7.3622980000
H         -1.2630340000          1.9175580000          8.7521410000
H          2.9896820000          8.2277680000         -4.2417220000
H          1.2896780000          8.5076200000         -4.6248210000
H          2.0418210000          9.3745780000         -3.2837310000
H          0.5593540000          3.3256970000         -0.7283630000
H         -0.3069240000          6.6883950000         -0.0693970000
H          2.0649520000          3.9226950000         -2.3617300000
H          0.3748830000          8.5365330000         -1.5891980000
H          2.7522330000          5.7674330000         -3.8693390000
 
157
Intermediate IVA
Cl        -7.2632710000          3.3481860000          1.3453630000
P          1.7285580000         -3.5502270000         -1.4346570000
O         -1.1007530000          4.0835850000         -2.5277100000
O         -0.6706060000         -3.1419320000          1.1058960000
O          0.5449290000         -2.4052320000         -1.5855360000
O          3.1226110000         -2.9473300000         -1.6488290000
O          1.3799690000         -4.3082280000         -0.1594130000
O          1.3722150000         -4.5821540000         -2.6897960000
O         -2.4670150000          2.0710860000         -0.7172800000
O          2.0030610000         -0.5508000000          3.5840120000
O         -0.2413200000          1.5989110000          0.5056910000
O          2.9107490000          1.5660760000          0.1063460000
O          3.7529780000         -4.2533390000          2.5505670000
O         -3.8210710000         -6.6183020000          0.2433380000
O          4.0488840000         -0.5932980000         -2.3503810000
O          1.9867380000          6.4123950000         -1.4281430000
O          3.8730980000          7.5197900000         -1.7493830000
O         -2.5587710000          0.2874100000          2.1077100000
N          0.7341790000         -0.3469580000          0.1320800000
N         -2.6257800000          0.0897070000         -3.7476300000
N         -6.8187500000         -2.9629600000         -5.3741660000
N         -6.2377720000         -2.6702980000         -3.2494730000
N         -4.8491300000         -1.8890190000         -4.8600420000
N         -2.0064540000         -6.5790030000          1.4336050000
N         -3.2598950000         -2.2142800000          0.4094280000
N         -4.5363800000         -1.4185980000         -1.2018790000
N         -4.2192270000          2.7715650000          1.5263500000
N         -2.6165340000          3.9923920000          2.4525110000
N         -4.7329410000          4.8623460000          2.2126740000
N          1.5058550000          3.7523250000         -1.5076890000
C          1.3321630000         -0.9849620000          2.4035060000
C          0.6746280000          1.3943500000          1.6547910000
C          2.8935270000          0.4101100000          0.9696790000
C          1.4355260000          0.1061870000          1.3317320000
C         -1.4718740000         -0.5967950000         -3.6389970000
C         -0.6125900000         -0.5124870000         -2.5433370000
C         -0.9588900000          0.4008550000         -1.5002440000
C         -2.1339930000          1.1736970000         -1.6698980000
C         -2.9754470000          0.9628910000         -2.8046060000
C         -4.3262990000          1.6865310000         -2.9554670000
C         -0.1546120000          0.5289320000         -0.2971910000
C          0.6428590000         -1.3450460000         -2.5675670000
C          7.5397290000         -0.0540130000          3.2880970000
C          4.7242260000         -3.3186200000          2.6889950000
C          4.9178120000         -2.3554250000          1.6824400000
C          5.5157440000         -3.2712970000          3.8507600000
C          5.8546920000         -1.3359180000          1.8617700000
C          6.4466550000         -2.2466610000          4.0091120000
C          6.6220660000         -1.2634430000          3.0297380000
C         -4.4011760000         -1.5741290000         -6.2242060000
C         -5.9611990000         -2.5099290000         -4.5068560000
C         -1.9597360000         -5.5115540000         -0.7980440000
C         -2.6646810000         -6.2857820000          0.3318140000
C         -6.7178430000         -0.9371450000          0.1478330000
C         -3.3461690000         -1.9602670000         -0.9034520000
C         -4.4506610000         -1.8494230000          0.9996790000
C         -5.2418250000         -1.3523520000          0.0052450000
C         -4.5902320000          6.0682160000          3.0412140000
C         -3.8575720000          3.8875470000          2.0767970000
C          9.5124840000          0.8436560000         -3.3205650000
C          5.3516270000         -0.2960720000         -2.6023440000
C          6.4025660000         -0.8888570000         -1.8765060000
C          5.6620560000          0.6536560000         -3.5894260000
C          7.7230920000         -0.5092060000         -2.1335890000
C          6.9840200000          1.0216110000         -3.8305680000
C          8.0389730000          0.4487740000         -3.1095270000
C          2.5455030000          3.3414100000         -2.4618570000
C          2.0598520000          8.6647820000         -0.6526810000
C          2.7032390000          7.4343160000         -1.3191820000
C         -1.7111140000         -0.9195610000          7.6298740000
C         -2.2952720000         -0.0186320000          3.4083410000
C         -2.0097070000          1.0085850000          4.3282240000
C         -2.3106570000         -1.3569030000          3.8585580000
C         -1.7866610000          0.7064170000          5.6697810000
C         -2.0967590000         -1.6369340000          5.2092680000
C         -1.8530630000         -0.6151710000          6.1460210000
H         -1.2310840000          4.9790190000         -2.1869770000
H         -1.6140080000          3.4981060000         -1.9384490000
H         -0.3152420000         -3.1796120000          2.0016760000
H          0.0469590000         -3.5787120000          0.5506380000
H          1.7414160000         -1.9292090000          2.0216550000
H          0.2830200000         -1.1373550000          2.6662670000
H          0.0810370000          1.2943280000          2.5689290000
H          1.3162000000          2.2733980000          1.7313980000
H          3.4857210000          0.6585960000          1.8583990000
H          3.3360220000         -0.4473090000          0.4615330000
H          1.5430040000         -0.7629290000         -2.3546550000
H          0.7516370000         -1.7949000000         -3.5624170000
H         -4.3328760000          2.6893840000         -2.5102640000
H         -4.5401770000          1.8079130000         -4.0221780000
H         -5.1451940000          1.1079710000         -2.5068620000
H         -1.2221540000         -1.2662630000         -4.4641800000
H          2.0798550000         -4.5051000000         -3.3444360000
H         -3.4081910000          2.2737470000         -0.8040010000
H          2.9263780000         -0.8268060000          3.5132390000
H          3.0330200000          1.2031740000         -0.7842840000
H          0.4783410000         -1.3281720000          0.0911210000
H          8.0073260000          0.2946220000          2.3624560000
H          6.9702090000          0.7857900000          3.7032610000
H          8.3331680000         -0.3019100000          3.9998630000
H          3.7844130000         -4.8541860000          3.3053430000
H          4.3358740000         -2.4485810000          0.7687130000
H          5.3825890000         -4.0197830000          4.6301740000
H          5.9835780000         -0.5922720000          1.0809680000
H          7.0377890000         -2.2032560000          4.9209710000
H         -4.0036830000         -2.4573570000         -6.7365890000
H         -5.2024590000         -1.1269210000         -6.8254690000
H         -3.6091780000         -0.8326920000         -6.0914380000
H         -7.5495050000         -3.5925360000         -5.0858280000
H         -6.6050960000         -2.9516710000         -6.3582300000
H         -7.1314210000         -3.0259640000         -2.9535050000
H         -5.6273250000         -2.2237640000         -2.5258340000
H         -4.2811160000         -1.3723060000         -4.1526040000
H         -0.9003380000         -5.3131340000         -0.6281310000
H         -2.0744100000         -6.0939800000         -1.7159860000
H         -2.4911360000         -4.5698190000         -0.9375610000
H         -1.0785000000         -6.2267580000          1.6152970000
H         -2.5253130000         -7.0189050000          2.1772470000
H         -6.8667710000          0.1346820000         -0.0212190000
H         -7.3495200000         -1.4816220000         -0.5637610000
H         -7.0654770000         -1.1670300000          1.1572840000
H         -2.4222900000         -2.6514670000          0.8183660000
H         -2.5248440000         -2.1013580000         -1.5936090000
H         -4.6301470000         -1.9730850000          2.0557370000
H         -5.5327450000          6.6118660000          2.9801930000
H         -4.3902590000          5.8282910000          4.0926700000
H         -3.7962600000          6.7271340000          2.6685850000
H         -3.5900340000          1.9723840000          1.5014710000
H         -5.2349920000          2.6365890000          1.3634540000
H         -1.9525400000          3.3509590000          2.0305030000
H         -2.2400610000          4.9017250000          2.6734940000
H         -5.7072590000          4.5725490000          1.9587080000
H         10.1703670000         -0.0228760000         -3.2015010000
H          9.6742310000          1.2579000000         -4.3207930000
H          9.8308010000          1.6032350000         -2.5958250000
H          3.8471970000         -1.5236810000         -2.0406540000
H          6.1774400000         -1.6465280000         -1.1325490000
H          4.8485450000          1.0929540000         -4.1587840000
H          8.5253300000         -0.9768960000         -1.5665500000
H          7.1969330000          1.7625240000         -4.5978390000
H          3.5023960000          3.2887780000         -1.9426310000
H          2.2997540000          2.3711600000         -2.8970020000
H          2.6126330000          4.1056860000         -3.2359820000
H          1.5043310000          3.1380460000         -0.6864830000
H          0.5560490000          3.7479890000         -1.9376850000
H          1.7284800000          4.7846190000         -1.2718480000
H          1.6900900000          8.4087940000          0.3482670000
H          2.7751260000          9.4868880000         -0.5782800000
H          1.1901200000          8.9933650000         -1.2352570000
H         -1.0061910000         -0.2344160000          8.1112550000
H         -2.6718970000         -0.8194270000          8.1505590000
H         -1.3541190000         -1.9406070000          7.7957370000
H         -2.2913470000         -0.3989410000          1.4765090000
H         -1.9839800000          2.0360120000          3.9846490000
H         -2.4975030000         -2.1645250000          3.1597640000
H         -1.5736500000          1.5149750000          6.3645380000
H         -2.1302900000         -2.6702790000          5.5464380000
 
156
Intermediate VA
O         -0.6891340000          2.2291180000         -0.3914480000
C          0.3892740000          2.8117630000          0.4385740000
C          1.4041620000          1.6792340000          0.5615910000
N          0.5680990000          0.4707410000          0.4557840000
C         -0.7437390000          0.8080300000          0.0027660000
C          2.2014120000          1.6292310000          1.8733900000
O          1.5417020000          2.3896130000          2.9036930000
C          2.3665500000          1.6896510000         -0.6354830000
O          3.3631990000          0.6873540000         -0.4167610000
C         -1.3221860000         -0.0323330000         -1.1163320000
C         -0.7394930000         -1.2211050000         -1.6145930000
C         -1.4706830000         -1.9742090000         -2.5491650000
N         -2.7222760000         -1.6716200000         -2.9301630000
C         -3.3085370000         -0.5605810000         -2.4591530000
C         -2.6052560000          0.3036480000         -1.5906340000
C          0.6149810000         -1.7008030000         -1.1785070000
O          0.8864030000         -2.9914160000         -1.7494710000
P          2.2868200000         -3.7760830000         -1.3660920000
O          3.5180290000         -3.0014690000         -1.8237980000
O         -1.6947830000          0.7360240000          1.1440350000
O         -3.2168800000          1.4691460000         -1.2226100000
C         -4.7717850000         -0.2552410000         -2.8283000000
O          2.2795860000         -4.2791650000          0.0870600000
O          1.9911300000         -5.0675270000         -2.3475350000
O          3.8275180000         -0.6284690000         -2.8072810000
C          5.0597060000         -0.1007380000         -3.0360810000
C          5.1701870000          1.1092500000         -3.7428430000
C          6.4221890000          1.6710620000         -3.9892190000
C          7.5981290000          1.0435780000         -3.5560000000
C          7.4739490000         -0.1349780000         -2.8053060000
C          6.2272050000         -0.7062720000         -2.5360220000
C          9.0104900000          1.6011250000         -3.8113720000
O         -0.2697260000         -1.1020420000          2.7438360000
C         -0.2626860000         -0.9016170000          4.0875490000
C          0.2339260000         -1.8982740000          4.9481380000
C          0.1249070000         -1.7463650000          6.3258950000
C         -0.4418900000         -0.5945490000          6.8752770000
C         -0.8359230000          0.4411080000          6.0248400000
C         -0.7670140000          0.2951470000          4.6380170000
C         -0.6019100000         -0.4784000000          8.4029120000
O          4.0667690000         -3.9551570000          2.1114040000
C          4.9153630000         -2.9024030000          2.2728010000
C          4.9216030000         -1.8259600000          1.3645980000
C          5.7775670000         -0.7412780000          1.5728950000
C          6.6439500000         -0.6899710000          2.6728660000
C          6.6301220000         -1.7596190000          3.5753510000
C          5.7885040000         -2.8580610000          3.3795010000
C          7.4642690000          0.5832770000          2.9444530000
N         -3.0726780000          3.1322490000          1.8339760000
C         -4.3352050000          2.8307780000          1.7436370000
N         -5.2968350000          3.7008290000          1.9727580000
C         -5.1625600000          5.0193820000          2.6089860000
N         -4.6337620000          1.6097670000          1.4225950000
O         -2.4358780000          5.3705100000          0.2136830000
N         -0.8799200000          4.5160580000         -2.3199330000
C         -0.4915020000          4.3353570000         -3.7258910000
O          1.1544520000          5.9557380000         -1.2587200000
C          1.5146370000          7.1357840000         -1.4689150000
O          2.4813050000          7.4616580000         -2.1934690000
C          0.6652920000          8.2541820000         -0.8377320000
N         -4.7634880000         -2.3917240000         -5.1835850000
C         -6.2093490000         -2.5240680000         -4.9892410000
C         -3.9914650000         -3.3025480000         -5.7469620000
N         -4.4575510000         -4.3624590000         -6.3409280000
N         -2.6997630000         -3.1641760000         -5.6969620000
Cl         -7.7177990000          1.9226330000          0.5983770000
N         -3.1115120000         -2.3813320000          1.7029830000
C         -3.1139830000         -2.7700260000          0.4183760000
N         -4.3555530000         -2.6999390000         -0.0997190000
C         -5.1562150000         -2.1909370000          0.9312870000
C         -4.3889350000         -2.0034910000          2.0425650000
C         -6.6842760000         -2.0134710000          0.8621770000
N         -1.3721410000         -6.3002760000          2.2983960000
C         -1.3279670000         -6.9141690000          1.1349710000
O         -1.4320830000         -8.1145180000          1.1356720000
C         -1.1141080000         -6.0609920000         -0.1039280000
H         -4.2694590000         -1.8801750000         -4.4497910000
H         -2.3263190000         -2.4939230000         -5.0289070000
H         -2.0897020000         -3.9316240000         -5.9333250000
H         -5.4479310000         -4.5297900000         -6.4194940000
H         -3.8568920000         -4.9722290000         -6.8726230000
H         -6.4588100000         -3.3136780000         -4.2718680000
H         -6.7055790000         -2.7178660000         -5.9448650000
H         -6.5870660000         -1.5756260000         -4.6125660000
H          0.6787610000         -2.8008840000          4.5317660000
H          0.5062100000          0.0104290000          1.3546650000
H          0.7653770000          3.6968010000         -0.0816340000
H         -1.0247980000         -2.8808710000         -2.9416530000
H          0.2976140000         -1.8587960000          2.5229690000
H          0.5310110000          3.9585610000         -3.7479290000
H          0.5625590000          8.1013520000          0.2440520000
H          2.0539230000          2.2738570000          3.7136020000
H         -1.0560850000         -6.7204360000         -0.9690800000
H          0.4865940000         -2.5364980000          6.9770000000
H          0.6632590000         -1.7961330000         -0.0915070000
H         -0.5107250000          5.3020740000         -4.2295580000
H         -0.1782870000         -5.4945020000         -0.0283480000
H         -0.0881460000          5.1968350000         -1.8360280000
H          1.1086700000          9.2326230000         -1.0247090000
H         -1.9459750000         -5.3619920000         -0.2381030000
H         -0.0176430000          3.0940890000          1.4104130000
H         -1.1082170000         -5.3350820000          2.4178870000
H         -1.3877190000         -6.8897190000          3.1165990000
H         -1.1624600000          3.6384860000         -4.2311220000
H         -0.8749210000          3.6237540000         -1.8084240000
H          2.3532890000          0.5831160000          2.1628690000
H          1.4027500000         -0.9982020000         -1.4598280000
H          1.7953690000          1.5072890000         -1.5550920000
H          0.2382870000         -0.9460540000          8.9234880000
H         -0.3482260000          8.2410090000         -1.2641610000
H         -2.2358450000         -3.1182780000         -0.1023560000
H         -1.4807950000         -0.0625050000          1.6555320000
H         -1.0798180000          1.0953160000          3.9756020000
H          2.8345370000          2.6831230000         -0.7185930000
H          3.2006450000          2.0404150000          1.6911660000
H         -1.8016270000          4.9325980000         -2.1826830000
H         -0.6601470000          0.5673250000          8.7164980000
H         -2.3073110000         -2.3366950000          2.3120900000
H          2.8365690000         -5.3167040000         -2.7462850000
H         -1.2325090000          1.3629740000          6.4396240000
H         -2.5965560000          2.0262280000         -0.7233510000
H         -2.3977310000          2.3845070000          1.7178520000
H         -1.5189470000         -0.9773980000          8.7366570000
H         -1.5617670000          5.7904340000          0.2863620000
H          3.5074510000          0.2052230000         -1.2563170000
H          3.5414070000         -3.9234730000          1.2730060000
H         -2.7673330000          4.0743620000          1.6192150000
H         -3.0584410000          6.1108920000          0.2051790000
H          4.2709000000         -1.8518500000          0.4966970000
H          3.8270200000         -1.5813960000         -2.4753570000
H         -4.8707370000          0.0742770000         -3.8697200000
H         -3.9333370000          1.0292820000          0.9874750000
H          4.2655030000          1.5909930000         -4.1021950000
H         -5.3681650000         -1.1526690000         -2.6454160000
H         -4.6336350000         -1.6569350000          3.0349400000
H         -5.1705880000          0.5373040000         -2.1944150000
H          5.7518090000          0.0814490000          0.8629710000
H          5.7869240000         -3.6918010000          4.0755700000
H          6.8896500000          1.3102990000          3.5326540000
H         -4.9339400000          5.8129670000          1.8861330000
H         -4.3756350000          4.9941640000          3.3676630000
H         -5.6309620000          1.3996590000          1.2254330000
H          7.7531470000          1.0739650000          2.0100530000
H          7.2859040000         -1.7433560000          4.4432520000
H          6.1452330000         -1.6193490000         -1.9535570000
H          6.4844000000          2.6049270000         -4.5427820000
H         -7.1164070000         -2.7819220000          0.2153200000
H         -6.9733610000         -1.0274800000          0.4796920000
H         -7.1126610000         -2.1172540000          1.8615110000
H         -6.2351730000          3.3836210000          1.6659770000
H          8.3775720000          0.3597860000          3.5058110000
H         -6.1104880000          5.2606180000          3.0914990000
H          8.3675890000         -0.6221700000         -2.4225650000
H          8.9705730000          2.6002390000         -4.2555580000
H          9.5785110000          1.6695940000         -2.8780710000
H          9.5748590000          0.9552450000         -4.4944720000
 
157
Intermediate IIIB
N          1.1856260000          2.0726940000         -0.2780230000
N          1.2776810000          3.4480700000          2.0159060000
N         -2.1885970000         -3.5161290000         -5.1317190000
N         -3.7706660000          1.7860700000         -1.8492830000
N         -3.5849640000         -1.4463580000         -0.7351520000
N         -5.0321130000         -0.9004440000         -2.3139490000
N         -5.2936560000          3.9660720000         -3.3333350000
N         -2.4462440000         -0.4340030000          4.6458480000
N         -3.9234950000          0.6668100000          3.1504080000
N         -6.4616390000          2.1125540000         -3.0749980000
N         -7.2476860000          3.5873130000         -4.4067790000
N         -4.7617170000         -0.2949970000          5.1278820000
C          9.3950060000          3.1069680000         -0.8159290000
C          7.8791660000          2.9772390000         -1.0859440000
C          7.4461720000          1.9719910000         -1.9518220000
C          7.6316930000         -2.8278050000          0.4539130000
C          6.5826240000         -4.5274790000         -1.1257230000
C          6.6735930000         -3.1755150000         -0.6373680000
C          6.1375830000          1.6212860000         -2.1073160000
C          6.8946810000          3.8368950000         -0.5095720000
C          5.4545010000         -4.9089240000         -1.8154710000
C          5.7362150000         -2.2346010000         -1.0788970000
C          4.5139760000         -3.9970530000         -2.2176500000
C          4.6993700000         -2.6118110000         -1.8958480000
C          5.1326360000          2.4864100000         -1.5711360000
C          5.4976610000          3.6420230000         -0.8207770000
C          2.5929660000          0.4251080000          0.9411510000
C          2.6757190000          3.9125020000          2.0058870000
C         -0.5557980000          1.5659120000         -3.7554860000
C          1.2208110000          1.2272790000          0.9676160000
C          0.3667080000          2.5922370000         -1.1330700000
C         -2.2100310000         -1.2626100000         -5.8608620000
C         -2.4671660000         -2.7073430000         -6.1298500000
C          0.9549000000          2.1348380000          2.2305550000
C          0.1428650000          0.1291280000          0.9629240000
C          2.3205690000          4.0575230000          5.8472420000
C          0.2790370000         -5.3385280000          3.0517200000
C         -1.4757070000          1.7618990000         -2.5574690000
C         -1.0359470000          2.2931700000         -1.3781580000
C         -0.0367460000         -6.7029710000          3.1487510000
C         -0.4787830000         -4.4543270000          2.2624560000
C          1.8521730000          3.8722010000          7.2390300000
C         -1.1869560000         -7.1279780000          2.4596420000
C         -1.4343600000         -8.6174480000          2.3844290000
C         -2.8276710000          1.5289210000         -2.8013540000
C         -1.6834750000         -4.9219090000          1.6827720000
C         -1.9576600000          2.6466350000         -0.3665040000
C         -1.9864220000         -6.2132530000          1.8483010000
C         -3.7465590000         -1.0840870000         -2.0686570000
C         -3.4450970000          2.3752330000         -0.7095450000
C         -4.6850730000          5.2269790000         -3.6851750000
C         -4.8608380000         -1.5230890000         -0.1505780000
C         -4.3987590000          2.8000260000          0.3202810000
C         -6.3203200000          3.2614250000         -3.6493630000
C         -5.7458010000         -1.1558490000         -1.1565390000
C         -3.7114630000          0.0079390000          4.3047100000
C         -7.1244910000         -0.7298330000         -0.8669200000
C         -4.4941790000         -0.9401630000          6.3869880000
O          3.3195840000         -4.3234790000         -2.7449550000
O          3.0862750000          0.6552980000         -3.5315520000
O          3.8380540000          2.3535120000         -1.8927210000
O          1.5799520000          0.9690500000         -5.6114130000
O          3.7151000000          1.2518020000          0.8060950000
O          0.9601090000         -0.8206150000         -3.9006240000
O          0.8277640000          1.6191040000         -3.4383960000
O          2.3230030000         -2.1954130000          2.9574980000
O          3.4694550000          4.4589500000          5.6685720000
O         -0.7535660000         -1.9821390000         -1.9893740000
O         -3.0010040000         -3.0626160000         -7.1343130000
O          0.0675460000         -3.1943940000          2.1694810000
O          1.5114710000          3.8573570000          4.9098680000
O         -0.0214120000         -0.3712800000          2.2771330000
O         -1.7330350000          3.0689740000          0.7904880000
O         -0.3712210000          1.8143590000          5.3949140000
Cl        -6.9994320000          0.2099110000          3.0915310000
P          1.7159330000          0.4524500000         -4.0769830000
H          9.9689990000          2.9348710000         -1.7326460000
H          9.7316070000          2.3727160000         -0.0733330000
H          9.6533650000          4.1004040000         -0.4349280000
H          8.2064770000          1.3522850000         -2.4287970000
H          8.5312190000         -3.4536550000          0.4329440000
H          7.3181880000         -5.2624680000         -0.8121390000
H          7.9523590000         -1.7816930000          0.4043010000
H          7.1691450000         -2.9703120000          1.4396190000
H          5.8289390000          0.8027850000         -2.7499740000
H          7.1946780000          4.6649570000          0.1272950000
H          5.3211600000         -5.9586530000         -2.0846600000
H          5.8202950000         -1.1974970000         -0.7628660000
H          3.9657180000         -1.8955890000         -2.2561650000
H          3.3211590000         -5.2570910000         -2.9955930000
H          4.7319590000          4.3178830000         -0.4605690000
H          3.6282920000          1.6291820000         -2.5607290000
H          3.8765230000          1.7096330000          1.6429860000
H          1.7945920000          0.2593370000         -6.2313980000
H          2.5860640000         -0.2286090000          0.0629560000
H          3.1978780000          3.5975730000          1.0981340000
H          3.1053240000         -2.2755540000          2.3982970000
H          2.1479350000          2.3972810000         -0.4457420000
H          2.6312410000         -0.1907080000          1.8441180000
H          3.2396380000          3.6082310000          2.9038460000
H          2.6617480000          5.0049920000          2.0150880000
H          0.8804030000          3.2464000000         -1.8318000000
H          1.6396350000         -2.7555770000          2.5487230000
H         -1.2779070000         -1.0953360000         -5.3109980000
H         -0.1634400000         -1.4669490000         -2.5934350000
H         -0.7986490000          0.6200990000         -4.2387550000
H         -0.7581700000          2.3656660000         -4.4820870000
H         -0.1990520000         -2.7396650000         -1.7608760000
H         -2.1761670000         -0.7234620000         -6.8085100000
H          0.3729920000         -0.6708980000          0.2438650000
H         -1.7491120000         -3.1988960000         -4.2776350000
H          1.4850810000          1.6467210000          3.0746410000
H          1.1550370000         -4.9302100000          3.5487430000
H          0.8263440000         -0.7148530000          2.6160420000
H         -0.5499950000         -2.4409630000          2.1445910000
H         -2.4192750000         -4.4932780000         -5.2247900000
H          0.5897260000         -7.3910880000          3.7055340000
H          0.8461940000          3.9840080000          2.7649070000
H         -3.0395450000         -0.8622220000         -5.2663740000
H         -0.8211840000          0.5554720000          0.6827530000
H         -0.8782440000         -9.0616640000          1.5491990000
H          2.6924190000          3.7717600000          7.9314510000
H         -1.1087670000         -9.1264360000          3.2969440000
H         -0.1093260000          2.0758490000          2.4518390000
H          1.2676120000          4.7492630000          7.5515660000
H         -2.9168650000         -1.0485760000         -2.7482610000
H         -3.1731220000          1.0789860000         -3.7249810000
H          0.3714610000          2.4606430000          5.1938770000
H         -2.3305050000         -4.2475100000          1.1286570000
H         -2.6901570000         -1.7060870000         -0.3463310000
H          1.1868390000          3.0058250000          7.3391190000
H         -2.4921080000         -8.8552490000          2.2267940000
H         -3.9458340000          5.1064610000         -4.4843310000
H         -2.9009260000         -6.5817910000          1.3828710000
H         -4.1857000000          5.6212740000         -2.7990920000
H         -1.0856160000          2.4341280000          5.5933760000
H         -1.6596070000          0.0987570000          4.2659300000
H         -4.6558870000          3.4037190000         -2.7551390000
H         -3.1523940000          0.8642440000          2.5293910000
H         -2.2940390000         -0.6220170000          5.6258800000
H         -5.4293300000          5.9640190000         -4.0052330000
H         -3.9637200000          2.6577360000          1.3105150000
H         -5.6599390000          1.7242010000         -2.5338140000
H         -5.0097010000         -1.7025040000          0.9033310000
H         -4.5920870000          3.8819500000          0.2602900000
H         -5.3568310000          2.2768870000          0.2505760000
H         -7.2537060000          4.4571870000         -4.9161480000
H         -7.0693800000          1.4090510000         -3.4642070000
H         -4.9099750000          0.7554950000          2.8436440000
H         -3.8798480000         -0.3128820000          7.0457720000
H         -4.0062140000         -1.9165290000          6.2668860000
H         -8.0855230000          3.0350630000         -4.4739080000
H         -7.2314240000          0.3573600000         -0.9749760000
H         -7.8751260000         -1.1918090000         -1.5254660000
H         -7.3869810000         -0.9586770000          0.1688150000
H         -5.7093150000         -0.1739080000          4.7085780000
H         -5.4459850000         -1.1072260000          6.8946170000
 
157
Intermediate IVB
N         -1.0441570000         -1.2184250000          0.4917740000
N         -1.3368160000         -0.9414290000          3.2885710000
N          2.7910030000         -0.3641230000         -5.5500860000
N          3.3158430000         -3.7996920000          0.7744450000
N          3.5164410000          1.1717200000         -1.9773340000
N          4.4903560000         -0.8609170000         -1.6943320000
N          5.2283550000         -5.7385190000          0.1679470000
N          2.3824840000          3.3487710000          3.1399970000
N          6.1441730000         -3.9464820000         -0.8055800000
N          4.1624980000          1.9985530000          2.2880690000
N          7.2791330000         -5.8993330000         -0.9195460000
N          4.7336350000          3.7689200000          3.6341740000
C         -9.1438470000         -3.6299300000          1.7164690000
C         -7.6499610000         -3.6271220000          1.3647260000
C         -7.1267270000         -3.0406680000          0.1834440000
C         -7.8988020000          2.6791300000         -1.0002570000
C         -6.8623690000          3.0979180000         -3.2381000000
C         -6.9294400000          2.2557010000         -2.0747120000
C         -6.7066020000         -4.1908110000          2.2329290000
C         -5.9441010000          2.9307730000         -4.2398690000
C         -5.7862820000         -3.0464510000         -0.1677340000
C         -6.0026560000          1.1943100000         -1.9298560000
C         -5.0157320000          1.8905360000         -4.0299140000
C         -5.0330900000          1.0096610000         -2.9239930000
C         -5.4057210000         -4.1834310000          1.9446120000
C         -4.8796990000         -3.6383220000          0.7456660000
C         -2.7499960000          0.5563540000          0.0016790000
C         -2.0108930000         -2.2292920000          3.5051820000
C         -1.6816220000          0.0573320000          0.9525560000
C         -2.1468520000         -0.0032440000          2.4424760000
C          0.7835960000         -3.0422100000         -1.8351390000
C         -0.5258150000          1.0906340000          0.9066510000
C          0.2542220000         -0.8375620000         -0.0713170000
C         -2.2408730000          0.5845120000          7.3077060000
C          2.6093630000         -2.6931990000         -4.7388900000
C          2.9690910000         -1.6331700000         -5.7903160000
C          1.5981830000         -2.8261250000         -0.5759350000
C         -0.1980120000          5.9176770000         -1.1029570000
C         -0.0434770000          7.0931920000         -1.8272800000
C          1.4163110000         -1.7943670000          0.2622520000
C          0.5829530000          4.7975150000         -1.4863580000
C          2.4517620000         -3.9023560000         -0.2367080000
C         -1.5526470000          1.6304090000          8.1775960000
C          1.2648080000          4.8326190000         -2.6647690000
C          0.8414530000          7.1814940000         -2.8838340000
C          1.4595780000          6.0523840000         -3.3913610000
C          1.1022240000          8.3927550000         -3.7019270000
C          2.2910230000         -1.6013050000          1.3538460000
C          3.3230570000         -0.1876560000         -2.0672180000
C          3.2103260000         -2.6531950000          1.5377970000
C          4.9461690000         -7.0960210000          0.4938640000
C          4.2805280000         -2.4663040000          2.5080040000
C          4.7974720000          1.4339270000         -1.5102450000
C          6.2305740000         -5.1752020000         -0.5232880000
C          5.4335750000          0.1479620000         -1.3693390000
C          3.7452470000          2.9846600000          3.1193290000
C          6.8183240000          0.0009000000         -0.9148950000
C          4.3735530000          4.9913280000          4.4402060000
O         -4.0215200000          1.5595660000         -4.8728390000
O         -2.9406930000         -3.3697040000         -2.0260270000
O         -3.5668180000         -3.7035360000          0.4628260000
O         -3.8828540000         -0.2990540000         -0.2093010000
O         -1.2311360000         -4.3189770000         -3.5456140000
O         -1.2348690000         -1.8752190000         -3.4707330000
O         -0.5122770000         -3.3125140000         -1.4896560000
O         -3.2982640000          0.0795970000          7.7443810000
O         -1.7728450000          3.6738910000          1.3158390000
O          0.7072210000          1.1687380000         -3.7203190000
O         -1.7563320000          0.3014170000          6.1577270000
O          3.2578720000         -1.9691760000         -6.9575920000
O          0.6294230000          0.3870700000          0.4430500000
O          0.7188860000          3.7489470000         -0.5398170000
O         -0.4131600000          2.2825090000          4.6699250000
O          2.3285480000         -0.5060120000          2.1537220000
Cl         7.2270290000          2.3443440000          2.4566000000
P         -1.6227340000         -3.0589890000         -2.6581650000
H         -9.4904060000         -4.6390370000          1.9693620000
H         -9.7472510000         -3.2693110000          0.8774120000
H         -9.3569400000         -2.9868860000          2.5794700000
H         -8.8039660000          3.1241690000         -1.4267220000
H         -7.8358800000         -2.5840030000         -0.5080030000
H         -7.5923270000          3.9023750000         -3.3122050000
H         -7.4530620000          3.4262500000         -0.3304970000
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