# S4
  1.00000  1.00000  1.00000 90.00000 90.00000 90.00000
 1  1  .500000  .500000
PT  1  1  -.03979   .07599  -.01435
AU  2  1  2.24121  1.35234  -.55318
AU  3  1 -2.31855 -1.21730   .44991
CL  4  1  4.26276  2.55706 -1.24115
CL  5  1 -4.41717 -2.38034   .91658
 S  6  1   .79400 -2.12116  -.15868
 S  7  1 -1.42328  1.98400   .24544
 S  8  1  -.23812   .21534 -2.35970
 S  9  1   .69770   .24921  2.22516
 P 10  1  2.77694 -1.83333  -.34150
 P 11  1  -.15802  3.50521  -.22363
 P 12  1  -.79575  -.60517  3.24991
 P 13  1 -1.87503  -.88648 -2.71572
 C 14  1  3.12602  -.39288 -1.39029
 C 15  1  1.46752  3.09756   .31039
 C 16  1 -1.57378 -1.85808  2.33582
 C 17  1 -3.06949  -.64815 -1.46727