1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 &QS 5 METHOD PM6 6 &SE 7 &END 8 &END QS 9 &SCF 10 MAX_SCF 0 11 &END SCF 12 &END DFT 13 &SUBSYS 14 &CELL 15#B_6 Ca & Pm(-3)m & #221 & cP7 & D2_1 16 A 4.14500000 .00000000 .00000000 17 B .00000000 4.14500000 .00000000 18 C .00000000 .00000000 4.14500000 19 &END CELL 20 &COORD 21 SCALED 22Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 23B .20700000 .50000000 .50000000 .85801500 2.07250000 2.07250000 24B -.20700000 .50000000 .50000000 -.85801500 2.07250000 2.07250000 25B .50000000 .20700000 .50000000 2.07250000 .85801500 2.07250000 26B .50000000 -.20700000 .50000000 2.07250000 -.85801500 2.07250000 27B .50000000 .50000000 .20700000 2.07250000 2.07250000 .85801500 28B .50000000 .50000000 -.20700000 2.07250000 2.07250000 -.85801500 29 &END COORD 30 &PRINT 31 &SYMMETRY 32 CHECK_SYMMETRY m<3>m 33 &END 34 &END 35 &TOPOLOGY 36 CONNECTIVITY OFF 37 &END 38 &END SUBSYS 39&END FORCE_EVAL 40&GLOBAL 41 PROJECT c_32_B6Cu 42 RUN_TYPE ENERGY 43&END GLOBAL 44