This journal is © The Owner Societies 1999 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** H2SO4*Cl- MP2 6-311++G(2D,2P) COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ S 16.0 -1.0023376591 0.0085969793 0.0249965987 O 8.0 -2.1947219186 -0.2423846262 -0.7374151682 O 8.0 -1.1271061683 0.4583175885 1.3883864105 O 8.0 -0.1215982726 -1.3034664355 -0.0290504472 O 8.0 -0.1206423176 1.0303951558 -0.7988685846 H 1.0 0.8405869822 -1.0256853700 0.1092927622 H 1.0 0.8413404846 0.8890817653 -0.5219775555 CL 17.0 2.4981856416 0.0222120987 0.0699761365 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7162428 1.4373739 2 STRETCH 3 1 2.7232044 1.4410578 3 BEND 3 1 2 2.0765880 118.9797302 4 STRETCH 4 1 2.9879988 1.5811810 5 BEND 4 1 2 1.8744954 107.4006723 6 TORSION 4 1 2 3 2.1899050 125.4723162 7 STRETCH 5 1 2.9880458 1.5812059 8 BEND 5 1 4 1.7801449 101.9947890 9 TORSION 5 1 4 3 2.0328190 116.4719469 10 STRETCH 6 4 1.9104949 1.0109904 11 BEND 6 4 1 1.8728168 107.3044975 12 TORSION 6 4 1 3 -1.3074100 -74.9090769 13 STRETCH 7 5 1.9104457 1.0109644 14 BEND 7 5 1 1.8729313 107.3110610 15 TORSION 7 5 1 4 -0.7258054 -41.5855855 16 STRETCH 8 7 3.7064691 1.9613791 17 BEND 8 7 5 2.8184641 161.4860949 18 TORSION 8 7 5 1 0.5775232 33.0896391 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS S O 1 1.4373739 O 1 1.4410578 2 118.9797302 O 1 1.5811810 2 107.4006723 3 125.4723162 0 O 1 1.5812059 4 101.9947890 3 116.4719469 0 H 4 1.0109904 1 107.3044975 3 -74.9090769 0 H 5 1.0109644 1 107.3110610 4 -41.5855855 0 CL 7 1.9613791 5 161.4860949 1 33.0896391 0