benzaldehyde ! ! Using the same atom numbering as in the GAMESS calculation ! Using MP2+(MP2-HF)/4 for CH and MP2/6-31G** for CCH ! 14 0 1 0 0 0 .000000 .000000 .000000 12.0 2 1 0 0 1.4796 .000000 .000000 12.0 3 2 1 0 1.4010 119.990000 .000000 12. 4 3 2 1 1.3915 119.600000 180.000000 12. 5 4 3 2 1.3995 120.130000 .000000 12. 6 2 3 4 1.3991 120.340000 .000000 12. 7 6 2 3 1.3947 119.870000 .000000 12. 8 1 2 6 1.216 124.270000 180.000000 15.9949146221 9 1 2 6 1.10 114.990000 .000000 1.007825 10 3 2 1 1.0804 118.708000 .000000 1.007825 11 4 3 2 1.0808 120.019000 180.000000 1.007825 12 5 7 6 1.0810 119.866000 180.000000 1.007825 13 7 6 2 1.0806 120.131000 180.000000 1.007825 14 6 2 1 1.0827 119.691000 0.000000 1.007825 ! NO OF PARAMETERS TO BE FITTED: 19 atom no., parameter no. 2 1 0 1.49 atom no., parameter no. 3 1 atom no., parameter no. 6 1 atom no., parameter no. 4 1 atom no., parameter no. 7 1 atom no., parameter no. 5 1 atom no., parameter no. 8 1 0 atom no., parameter no. 9 1 0 atom no., parameter no. 3 2 atom no., parameter no. 4 2 0 7 2 0 atom no., parameter no. 5 2 atom no., parameter no. 6 2 0 atom no., parameter no. 8 2 0 atom no., parameter no. 9 2 0 c_a=c_b=c_c -410 0 0.0157 d FIX-5 2 0 0.0 c FIX-5 3 0 0.0 Laurie FIX-6 9 5 0.01 1011121314 ! ! NO OF CONSTANTS TO BE FITTED: 30 constant,species,value 1 1 5234.36437 parent constant,species,value 2 1 1564.27438 constant,species,value 3 1 1204.68192 constant,species,value 1 2 5221.040 13C1 constant,species,value 2 2 1546.32114 constant,species,value 3 2 1193.31513 constant,species,value 1 3 5231.826 13C2 constant,species,value 2 3 1563.20746 constant,species,value 3 3 1203.91799 constant,species,value 1 4 5170.794 13C3 constant,species,value 2 4 1564.31515 constant,species,value 3 4 1201.30492 constant,species,value 1 5 5140.865 13C4 constant,species,value 2 5 1555.48660 constant,species,value 3 5 1194.48168 constant,species,value 1 6 5230.851 13C5 constant,species,value 2 6 1540.23125 constant,species,value 3 6 1190.19317 constant,species,value 1 7 5145.957 13C6 constant,species,value 2 7 1563.49755 constant,species,value 3 7 1199.47636 constant,species,value 1 8 5176.494 13C7 constant,species,value 2 8 1549.04664 constant,species,value 3 8 1192.58320 constant,species,value 1 9 5105.843 DC=O refitted constant,species,value 2 9 1540.6643 constant,species,value 3 9 1183.8975 constant,species,value 110 5222.119 18O constant,species,value 210 1492.77449 constant,species,value 310 1161.22145 ! ! 13C1 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 1 4 13.0033544 ! ! 13C2 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 2 4 13.0033544 ! ! 13C3 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 13.0033544 ! ! 13C4 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 13.0033544 ! ! 13C5 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 5 4 13.0033544 ! ! 13C6 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 6 4 13.0033544 ! ! 13C7 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 7 4 13.0033544 ! ! DC=O ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 2.0141017780 ! ! 18O ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 8 4 17.9991604