Based on Reordered unscaled coordinates ! ! calculation = hf3c-174-2391-mp2.log Energy: -429186.0332864 ! ! Atoms reordered for G as the first G in 2g-2w ! 26 1 0 0 0 0.0000000 0.0000000 0.0000000 15.9949150 2 1 0 0 1.2270329 0.0000000 0.0000000 12.0000000 3 2 1 0 1.5098696 125.1681769 0.0000000 12.0000000 4 3 2 1 1.4059885 114.0149350 0.9113084 15.9949150 5 2 3 4 1.1083174 114.9705973 -179.2677056 1.0078250 6 3 2 1 1.1014560 107.6788393 125.3713725 1.0078250 7 3 2 1 1.0989127 107.7011660 -119.8664416 1.0078250 8 4 3 2 1.0058398 108.7953096 82.8157613 1.0078250 9 4 3 2 2.7291406 144.8797218 -69.5793977 15.9949150 10 9 4 3 0.9897681 13.4475298 -60.5846945 1.0078250 11 9 10 4 0.9721394 107.1013081 -175.9290122 1.0078250 12 1 2 3 2.9208066 133.2372256 7.0169451 15.9949150 13 12 1 2 0.9806616 1.1033549 74.8472998 1.0078250 14 12 13 1 0.9798373 104.5428420 138.8485798 1.0078250 15 9 4 3 2.9072400 92.2961238 170.2767767 15.9949150 16 15 9 4 0.9806840 10.4667642 144.3539729 1.0078250 17 15 16 9 0.9813591 104.2637852 -37.8448957 1.0078250 18 12 1 2 2.7048066 106.4127758 -75.5168910 15.9949150 19 18 12 1 0.9989513 8.0713340 -105.9353291 1.0078250 20 18 19 12 0.9722600 106.7717962 174.6617830 1.0078250 21 15 9 4 2.7549382 106.6070633 30.9426365 15.9949150 22 21 15 9 0.9921533 9.9517745 113.8033177 1.0078250 23 21 22 15 0.9708309 106.5780273 -132.4921209 1.0078250 24 21 15 9 2.7787134 80.8206378 -62.0081133 15.9949150 25 24 21 15 0.9876535 12.6891944 -155.2259056 1.0078250 26 24 25 21 0.9824942 104.8493639 -66.8576374 1.0078250 ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting NO OF PARAMETERS TO BE FITTED: 20 atom no., parameter no. 9 1 0 2.7291406 atom no., parameter no. 12 1 0 2.9208066 atom no., parameter no. 15 1 0 2.9072400 atom no., parameter no. 18 1 0 2.7048066 atom no., parameter no. 21 1 0 2.7549382 atom no., parameter no. 24 1 0 2.7787134 atom no., parameter no. 9 2 0 144.8797218 atom no., parameter no. 12 2 0 133.2372256 atom no., parameter no. 15 2 0 92.2961238 atom no., parameter no. 18 2 0 106.4127758 atom no., parameter no. 21 2 0 106.6070633 atom no., parameter no. 24 2 0 80.8206378 atom no., parameter no. FIX 9 3 0 -69.5793977 atom no., parameter no. FIX12 3 0 7.0169451 atom no., parameter no. FIX15 3 0 170.2767767 atom no., parameter no. FIX18 3 0 -75.5168910 atom no., parameter no. FIX21 3 0 30.9426365 atom no., parameter no. 24 3 0 -62.0081133 atom no., parameter no. FIX 8 2 0 atom no., parameter no. FIX10 2 0 ! !----------------------------------------------------------------------- ! Constants for the parent + the six single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS TO BE FITTED: 21 constant,species,value 1 1 936.527910 parent constant,species,value 2 1 552.100310 constant,species,value 3 1 490.698970 constant,species,value 1 2 919.589800 O1 constant,species,value 2 2 546.497990 constant,species,value 3 2 486.807740 constant,species,value 1 3 925.009010 O2 constant,species,value 2 3 549.596830 constant,species,value 3 3 488.772590 constant,species,value 1 4 916.825200 O3 constant,species,value 2 4 546.385670 constant,species,value 3 4 489.650110 constant,species,value 1 5 918.190900 O4 constant,species,value 2 5 551.531020 constant,species,value 3 5 485.220250 constant,species,value 1 6 933.341300 O5 constant,species,value 2 6 542.255360 constant,species,value 3 6 482.929070 constant,species,value 1 7 924.146200 O5 constant,species,value 2 7 541.453010 constant,species,value 3 7 478.958670 ! !----------------------------------------------------------------------- ! Isotopic species !----------------------------------------------------------------------- ! ! 18.O1 = atom 18 (original atom 24) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 18 4 17.9991315 ! ! 18.O2 = atom 24 (original atom 15) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 24 4 17.9991315 ! ! 18.O3 = atom 9 (original atom 18) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 17.9991315 ! ! 18.O4 = atom 12 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O5 = atom 15 (original atom 9) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 15 4 17.9991315 ! ! 18.O6 = atom 21 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 21 4 17.9991315 ! ! -------------------------------------------------------------------------------