SYMMETRY INTERFACE TO DMAREL VERSION 3.1.9 August 2004 nopr= 2 No of Symmetry operations: 4 Crystal Structure Information Written to Channel 7. LATTICE CENTRING TYPE P LATTICE CONSTANTS ARE A = 0.379131000000E+01 B = 0.125833000000E+02 C = 0.129537000000E+02 ALPHA = 0.900000000000E+02 BETA = 0.784553000000E+02 GAMMA = 0.900000000000E+02 ORTHOGONAL COORDINATE SYSTEM DEFINED AS FOLLOWS X IS PARALLEL TO RECIPROCAL A, Z IS PARALLEL TO C, Y IS ORTHOGONAL TO X AND Z AND FORMS A RIGHT HANDED SET COORDINATES ARE NORMALISED SO THAT 1 LATTICE UNIT EQUALS SPACING ALONG C AXIS LATTICE VECTORS 0.28676035E+00 0.14334419E-16 0.58575069E-01 0.00000000E+00 0.97140585E+00 0.59479489E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 RECIPROCAL LATTICE VECTORS 0.34872325E+01 0.00000000E+00 0.00000000E+00 -0.51458874E-16 0.10294358E+01 0.00000000E+00 -0.20426488E+00 -0.61230318E-16 0.10000000E+01 TRANSFORMATION MATRICES 0.28676035E+00 0.14334419E-16 0.58575069E-01 0.00000000E+00 0.97140585E+00 0.59479489E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 0.34872325E+01 -0.51458874E-16 -0.20426488E+00 0.00000000E+00 0.10294358E+01 -0.61230318E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 ROTATION MATRICES OF SPACE GROUP ARE ORTHOGONAL COORDINATES CRYSTAL COORDINATES CLASS 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 2 0.000000 1.000000 0.000000 0.485703 0.000000 1.000000 0.000000 0.500000 0.000000 0.000000 -1.000000 0.500000 0.000000 0.000000 -1.000000 0.500000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 3 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 4 0.000000 -1.000000 0.000000 0.485703 0.000000 -1.000000 0.000000 0.500000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.500000 GROUP MULTIPLICATION TABLE 1 2 3 4 1 1 2 3 4 2 2 1 4 3 3 3 4 1 2 4 4 3 2 1 CHARACTER TABLE NOCLS 1 2 3 4 MEMCLS 1 1 1 1 NOREP DIMRP 1 1 1.000000 1.000000-1.000000-1.000000 0.000000 0.000000 0.000000 0.000000 2 1 1.000000-1.000000-1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 3 1 1.000000-1.000000 1.000000-1.000000 0.000000 0.000000 0.000000 0.000000 4 1 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 LINEAR BASIS FUNCTIONS X Y Z REP 0.00000 1.00000 0.00000 1 1.00000 0.00000 0.00000 2 0.00000 0.00000 1.00000 2 QUADRATIC BASIS FUNCTIONS XX YY ZZ YZ XZ XY REP 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 3 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 4 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 4 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 4 ROTATION BASIS FUNCTIONS X Y Z REP 1.00000 0.00000 0.00000 3 0.00000 0.00000 1.00000 3 0.00000 1.00000 0.00000 4 TIME FOR LATTICE SETUP = 0.00000 SECONDS BASIS ATOMS. CORES BASIS ATOM TYPE OXY1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 1 1 4 0.18921308 0.05894491 0.91742959 0.09754727 0.54464783 0.64114548 0.09754727 0.91246095 0.14114548 0.18921308 0.42675802 0.41742959 BASIS ATOM TYPE OXY2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 2 1 4 0.23530694 0.17295881 0.25023494 0.05145341 0.65866174 0.30834012 0.05145341 0.79844704 0.80834012 0.23530694 0.31274411 0.75023494 BASIS ATOM TYPE NIT1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 3 1 4 0.26614801 0.21677893 0.94386469 0.02061233 0.70248186 0.61471038 0.02061233 0.75462692 0.11471038 0.26614801 0.26892400 0.44386469 BASIS ATOM TYPE NIT2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 4 1 4 0.21395189 0.11935664 0.08325286 0.07280845 0.60505956 0.47532221 0.07280845 0.85204922 0.97532221 0.21395189 0.36634629 0.58325286 BASIS ATOM TYPE CAR1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 5 1 4 0.22022048 0.12554449 0.97672331 0.06653987 0.61124742 0.58185176 0.06653987 0.84586136 0.08185176 0.22022048 0.36015843 0.47672331 BASIS ATOM TYPE CAR2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 6 1 4 0.24680029 0.19063840 0.15809263 0.03996005 0.67634133 0.40048244 0.03996005 0.78076745 0.90048244 0.24680029 0.29506453 0.65809263 BASIS ATOM TYPE CAR3 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 7 1 4 0.00733820 0.28394193 0.05490894 0.27942215 0.76964486 0.50366613 0.27942215 0.68746392 1.00366613 0.00733820 0.20176100 0.55490894 BASIS ATOM TYPE CAR4 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 8 1 4 0.01466779 0.29241259 0.95046611 0.27209256 0.77811552 0.60810895 0.27209256 0.67899326 0.10810895 0.01466779 0.19329034 0.45046611 BASIS ATOM TYPE CAR5 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 9 1 4 0.04403205 0.36258695 0.12218420 0.24272830 0.84828988 0.43639087 0.24272830 0.60881890 0.93639087 0.04403205 0.12311598 0.62218420 BASIS ATOM TYPE CAR6 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 10 1 4 0.07567032 0.43036194 0.17970679 0.21109003 0.91606486 0.37886828 0.21109003 0.54104392 0.87886828 0.07567032 0.05534099 0.67970679 BASIS ATOM TYPE HYD1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 11 1 4 0.27230189 0.22453075 0.86664171 0.01445846 0.71023368 0.69193335 0.01445846 0.74687510 0.19193335 0.27230189 0.26117218 0.36664171 BASIS ATOM TYPE HYD2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 12 1 4 0.18098879 0.05412673 0.11093965 0.10577155 0.53982966 0.44763541 0.10577155 0.91727912 0.94763541 0.18098879 0.43157619 0.61093965 BASIS ATOM TYPE HYD3 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 13 1 4 0.04870624 0.35928417 0.91394898 0.23805410 0.84498710 0.64462609 0.23805410 0.61212168 0.14462609 0.04870624 0.12641876 0.41394898 BASIS ATOM TYPE HYD4 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 14 1 4 0.10284373 0.48864629 0.23063736 0.18391662 0.00294336 0.32793771 0.18391662 0.48275957 0.82793771 0.10284373 0.96846249 0.73063736 POINTER FROM SYMMETRY MATRIX TO MEMBER IN CLASS CLASS MEMBERS 1 4 1 2 3 4 POINTER FROM MEMBER IN CLASS TO SYMMETRY MATRIX CLASS MEMBER 1 4 1 2 3 4 TIME FOR BASIS SETUP = -6.37428 SECONDS End of file unit number 12 Program terminating BASIS ATOMS. CORES BASIS ATOM TYPE COFM NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 15 1 4 0.26297049 0.21892787 0.08395820 0.02378986 0.70463080 0.47461687 0.02378986 0.75247798 0.97461687 0.26297049 0.26677506 0.58395820 POINTER FROM SYMMETRY MATRIX TO MEMBER IN CLASS CLASS MEMBERS 1 4 1 2 3 4 POINTER FROM MEMBER IN CLASS TO SYMMETRY MATRIX CLASS MEMBER 1 4 1 2 3 4 BASIS SYMMETRY TYPE NUMBER 1 NOREP X Y Z X Y Z X Y Z TRANSLATION FUNCTIONS 1 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 1 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 1 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 2 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 3 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 3 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 3 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 4 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 4 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 ROTATION FUNCTIONS 1 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 1 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 2 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 2 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 2 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 3 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 3 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 4 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 4 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 4 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 REPRESENTATIONS RENUMBERED, COMPLEX CONJUGATE REPRESENTATIONS DELETED REP INDEX OF NUMBER OF PROJECTED FUNCTIONS NUMBER OF BASIS FUNCTIONS 1ST ROT 1ST BULK TRANS+ROT ROT ONLY BULK ONLY ALL LINEAR QUADRATIC 1 4 7 6 3 0 6 1 0 2 4 7 6 3 0 6 2 0 3 4 7 6 3 2 8 0 2 4 4 7 6 3 4 10 0 4 MAXIMUM PROJECTED ARRAY SIZE = 100 Warning - Z value (number of formula units per cell) read from file = 8 Differs from number counted by neighbours = 4 Value read from file will be used 1 OXY1 -5.908470 -0.553144 -0.000008 Next 2 Limit 4 2 OXY2 1.479894 4.012642 0.000076 Next 3 Limit 4 3 NIT1 -2.125176 -2.693168 0.000013 Next 4 Limit 4 4 NIT2 -2.149766 1.661296 0.000004 Next 5 Limit 4 5 CAR1 -3.597679 -0.518259 -0.000026 Next 6 Limit 4 6 CAR2 0.492264 1.920018 0.000043 Next 7 Limit 4 7 CAR3 1.835240 -0.518259 -0.000026 Next 8 Limit 4 8 CAR4 0.467085 -2.695700 -0.000026 Next 9 Limit 4 9 CAR5 4.522842 -0.530601 0.000015 Next 10 Limit 4 10 CAR6 6.832559 -0.550192 -0.000094 Next 11 Limit 4 11 HPD1 -3.104635 -4.328066 -0.000011 Next 12 Limit 4 12 HPD2 -3.140458 3.297863 0.000049 Next 13 Limit 4 13 HYD3 1.361789 -4.532086 -0.000004 Next 14 Limit 4 14 HYD4 8.840624 -0.538595 0.000083 Next 0 Limit 4 Local axes from input dataset Local axis set for molecule: 1 x=> 0.332895 0.713739 0.616244 y=> -0.291528 -0.543602 0.787088 z=> 0.896768 -0.441670 0.027113 Atom positions in local axis system for molecule 1 basis No. Species x y z (Angstroms) Mass 1 OXY1 -3.126530 -0.292796 0.000018 15.999400 5 OXY2 0.783027 2.123475 0.000046 15.999400 9 NIT1 -1.124482 -1.425220 0.000004 14.006740 13 NIT2 -1.137602 0.879068 0.000003 14.006740 17 CAR1 -1.903748 -0.274322 0.000005 12.010700 21 CAR2 0.260507 1.016122 0.000048 12.010700 25 CAR3 0.971017 -0.274322 0.000005 12.010700 29 CAR4 0.247210 -1.426516 0.000005 12.010700 33 CAR5 2.393401 -0.280764 -0.000063 12.010700 37 CAR6 3.615633 -0.291007 -0.000095 12.010700 41 HPD1 -1.642719 -2.290387 0.000019 1.007940 45 HPD2 -1.661820 1.745162 0.000009 1.007940 49 HYD3 0.720754 -2.398263 -0.000003 1.007940 53 HYD4 4.678243 -0.284769 -0.000008 1.007940 basis No. Species x y z (AU) Mass 1 OXY1 -5.908288 -0.553304 0.000034 15.999400 5 OXY2 1.479706 4.012788 0.000087 15.999400 9 NIT1 -2.124965 -2.693276 0.000008 14.006740 13 NIT2 -2.149757 1.661198 0.000005 14.006740 17 CAR1 -3.597563 -0.518393 0.000010 12.010700 21 CAR2 0.492287 1.920194 0.000090 12.010700 25 CAR3 1.834957 -0.518393 0.000010 12.010700 29 CAR4 0.467159 -2.695727 0.000010 12.010700 33 CAR5 4.522874 -0.530567 -0.000120 12.010700 37 CAR6 6.832558 -0.549923 -0.000179 12.010700 41 HPD1 -3.104290 -4.328206 0.000036 1.007940 45 HPD2 -3.140386 3.297879 0.000017 1.007940 49 HYD3 1.362028 -4.532062 -0.000006 1.007940 53 HYD4 8.840601 -0.538135 -0.000016 1.007940 Local axis set for molecule: 2 x=> -0.332895 0.713739 -0.616244 y=> 0.291528 -0.543602 -0.787088 z=> -0.896768 -0.441670 -0.027113 Atom positions in local axis system for molecule 2 basis No. Species x y z (Angstroms) Mass 2 OXY1 -3.126530 -0.292796 0.000018 15.999400 6 OXY2 0.783027 2.123475 0.000046 15.999400 10 NIT1 -1.124482 -1.425220 0.000004 14.006740 14 NIT2 -1.137602 0.879068 0.000003 14.006740 18 CAR1 -1.903748 -0.274322 0.000005 12.010700 22 CAR2 0.260507 1.016122 0.000048 12.010700 26 CAR3 0.971017 -0.274322 0.000005 12.010700 30 CAR4 0.247210 -1.426516 0.000005 12.010700 34 CAR5 2.393401 -0.280764 -0.000063 12.010700 38 CAR6 3.615633 -0.291007 -0.000095 12.010700 42 HPD1 -1.642719 -2.290387 0.000019 1.007940 46 HPD2 -1.661820 1.745162 0.000009 1.007940 50 HYD3 0.720754 -2.398263 -0.000003 1.007940 54 HYD4 4.678243 -0.284769 -0.000008 1.007940 basis No. Species x y z (AU) Mass 2 OXY1 -5.908288 -0.553304 0.000034 15.999400 6 OXY2 1.479706 4.012788 0.000087 15.999400 10 NIT1 -2.124965 -2.693276 0.000008 14.006740 14 NIT2 -2.149757 1.661198 0.000005 14.006740 18 CAR1 -3.597563 -0.518393 0.000010 12.010700 22 CAR2 0.492287 1.920194 0.000090 12.010700 26 CAR3 1.834957 -0.518393 0.000010 12.010700 30 CAR4 0.467159 -2.695727 0.000010 12.010700 34 CAR5 4.522874 -0.530567 -0.000120 12.010700 38 CAR6 6.832558 -0.549923 -0.000179 12.010700 42 HPD1 -3.104290 -4.328206 0.000036 1.007940 46 HPD2 -3.140386 3.297879 0.000017 1.007940 50 HYD3 1.362028 -4.532062 -0.000006 1.007940 54 HYD4 8.840601 -0.538135 -0.000016 1.007940 Local axis set for molecule: 3 x=> -0.332895 -0.713739 -0.616244 y=> 0.291528 0.543602 -0.787088 z=> 0.896768 -0.441670 0.027113 Atom positions in local axis system for molecule 3 basis No. Species x y z (Angstroms) Mass 3 OXI1 -3.126530 -0.292796 -0.000018 15.999400 7 OXI2 0.783027 2.123475 -0.000046 15.999400 11 NII1 -1.124482 -1.425220 -0.000004 14.006740 15 NII2 -1.137602 0.879068 -0.000003 14.006740 19 CAI1 -1.903748 -0.274322 -0.000005 12.010700 23 CAI2 0.260507 1.016122 -0.000048 12.010700 27 CAI3 0.971017 -0.274322 -0.000005 12.010700 31 CAI4 0.247210 -1.426516 -0.000005 12.010700 35 CAI5 2.393401 -0.280764 0.000063 12.010700 39 CAI6 3.615633 -0.291007 0.000095 12.010700 43 HPI1 -1.642719 -2.290387 -0.000019 1.007940 47 HPI2 -1.661820 1.745162 -0.000009 1.007940 51 HYI3 0.720754 -2.398263 0.000003 1.007940 55 HYI4 4.678243 -0.284769 0.000008 1.007940 basis No. Species x y z (AU) Mass 3 OXI1 -5.908288 -0.553304 -0.000034 15.999400 7 OXI2 1.479706 4.012788 -0.000087 15.999400 11 NII1 -2.124965 -2.693276 -0.000008 14.006740 15 NII2 -2.149757 1.661198 -0.000005 14.006740 19 CAI1 -3.597563 -0.518393 -0.000010 12.010700 23 CAI2 0.492287 1.920194 -0.000090 12.010700 27 CAI3 1.834957 -0.518393 -0.000010 12.010700 31 CAI4 0.467159 -2.695727 -0.000010 12.010700 35 CAI5 4.522874 -0.530567 0.000120 12.010700 39 CAI6 6.832558 -0.549923 0.000179 12.010700 43 HPI1 -3.104290 -4.328206 -0.000036 1.007940 47 HPI2 -3.140386 3.297879 -0.000017 1.007940 51 HYI3 1.362028 -4.532062 0.000006 1.007940 55 HYI4 8.840601 -0.538135 0.000016 1.007940 Local axis set for molecule: 4 x=> 0.332895 -0.713739 0.616244 y=> -0.291528 0.543602 0.787088 z=> -0.896768 -0.441670 -0.027113 Atom positions in local axis system for molecule 4 basis No. Species x y z (Angstroms) Mass 4 OXI1 -3.126530 -0.292796 -0.000018 15.999400 8 OXI2 0.783027 2.123475 -0.000046 15.999400 12 NII1 -1.124482 -1.425220 -0.000004 14.006740 16 NII2 -1.137602 0.879068 -0.000003 14.006740 20 CAI1 -1.903748 -0.274322 -0.000005 12.010700 24 CAI2 0.260507 1.016122 -0.000048 12.010700 28 CAI3 0.971017 -0.274322 -0.000005 12.010700 32 CAI4 0.247210 -1.426516 -0.000005 12.010700 36 CAI5 2.393401 -0.280764 0.000063 12.010700 40 CAI6 3.615633 -0.291007 0.000095 12.010700 44 HPI1 -1.642719 -2.290387 -0.000019 1.007940 48 HPI2 -1.661820 1.745162 -0.000009 1.007940 52 HYI3 0.720754 -2.398263 0.000003 1.007940 56 HYI4 4.678243 -0.284769 0.000008 1.007940 basis No. Species x y z (AU) Mass 4 OXI1 -5.908288 -0.553304 -0.000034 15.999400 8 OXI2 1.479706 4.012788 -0.000087 15.999400 12 NII1 -2.124965 -2.693276 -0.000008 14.006740 16 NII2 -2.149757 1.661198 -0.000005 14.006740 20 CAI1 -3.597563 -0.518393 -0.000010 12.010700 24 CAI2 0.492287 1.920194 -0.000090 12.010700 28 CAI3 1.834957 -0.518393 -0.000010 12.010700 32 CAI4 0.467159 -2.695727 -0.000010 12.010700 36 CAI5 4.522874 -0.530567 0.000120 12.010700 40 CAI6 6.832558 -0.549923 0.000179 12.010700 44 HPI1 -3.104290 -4.328206 -0.000036 1.007940 48 HPI2 -3.140386 3.297879 -0.000017 1.007940 52 HYI3 1.362028 -4.532062 0.000006 1.007940 56 HYI4 8.840601 -0.538135 0.000016 1.007940 End of file unit number 15 Program terminating TOTAL TIME = 0.16000