______________________________________________________________________________ MINIMISATION OF INTERACTION ENERGY OF MOLECULES A AND B, EACH CARRYING ELECTRONIC CHARGE IN DISTRIBUTED MULTIPOLE FORM AND A HARD REPULSIVE CORE DEFINED BY Van der Waal's RADII ______________________________________________________________________________ Methylenecyclopropane - sites on all atoms ATOM NUMBER 1: x,y,z: 0.000000 0.000000 3.075644 C charge: -0.013812 dipole: 0.279161 0.000000 0.000000 qdrple: -0.066864 0.000000 0.000000 0.465866 0.000000 octple: 0.284031 0.000000 0.000000 -2.615606 0.000000 0.000000 0.000000 hexdpl: 1.998091 0.000000 0.000000 2.124760 0.000000 0.000000 0.000000 -0.195984 0.000000 ATOM NUMBER 2: x,y,z: 0.000000 0.000000 1.817370 bc. charge: 0.000000 dipole: 0.000000 0.000000 0.000000 qdrple: 0.000000 0.000000 0.000000 0.000000 0.000000 octple: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 hexdpl: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ATOM NUMBER 3: x,y,z: 0.000000 0.000000 0.559095 C charge: 0.052416 dipole: -0.299502 0.000000 0.000000 qdrple: 0.720430 0.000000 0.000000 -0.039486 0.000000 octple: -1.722339 0.000000 0.000000 3.018090 0.000000 0.000000 0.000000 hexdpl: 3.184495 0.000000 0.000000 1.987912 0.000000 0.000000 0.000000 -0.725464 0.000000 ATOM NUMBER 4: x,y,z: -1.456412 0.000000 -1.777552 C charge: 0.084340 dipole: 0.107176 0.138736 0.000000 qdrple: -0.366272 0.744974 0.000000 0.369669 0.000000 octple: -2.475435 -0.491248 0.000000 1.200467 0.000000 -0.533730 0.000000 hexdpl: -1.430164 -1.928019 0.000000 -0.245106 0.000000 3.040682 0.000000 1.471908 0.000000 ATOM NUMBER 5: x,y,z: 1.456412 0.000000 -1.777552 C charge: 0.084340 dipole: 0.107176 -0.138736 0.000000 qdrple: -0.366272 -0.744974 0.000000 0.369669 0.000000 octple: -2.475435 0.491248 0.000000 1.200467 0.000000 0.533730 0.000000 hexdpl: -1.430164 1.928019 0.000000 -0.245106 0.000000 -3.040682 0.000000 1.471908 0.000000 ATOM NUMBER 6: x,y,z: -1.727210 0.000000 4.189637 H charge: -0.045013 dipole: 0.139329 -0.171710 0.000000 qdrple: -0.013285 0.041960 0.000000 0.005716 0.000000 octple: 0.008661 -0.020112 0.000000 -0.025622 0.000000 0.039889 0.000000 hexdpl: 0.000830 0.029249 0.000000 0.005096 0.000000 -0.047925 0.000000 0.040494 0.000000 ATOM NUMBER 7: x,y,z: 1.727210 0.000000 4.189637 H charge: -0.045013 dipole: 0.139329 0.171710 0.000000 qdrple: -0.013285 -0.041960 0.000000 0.005716 0.000000 octple: 0.008661 0.020112 0.000000 -0.025622 0.000000 -0.039889 0.000000 hexdpl: 0.000830 -0.029249 0.000000 0.005096 0.000000 0.047925 0.000000 0.040494 0.000000 ATOM NUMBER 8: x,y,z: -2.441527 -1.722864 -2.331809 H charge: -0.029315 dipole: -0.058669 -0.099169 -0.154920 qdrple: -0.006741 -0.005813 -0.010432 -0.014655 -0.010359 octple: -0.018318 -0.013496 -0.032898 -0.015333 0.016879 -0.045088 -0.020664 hexdpl: 0.018365 -0.018410 -0.039616 0.018296 -0.024822 -0.039443 -0.008454 -0.012556 -0.061001 ATOM NUMBER 9: x,y,z: 2.441527 -1.722864 -2.331809 H charge: -0.029315 dipole: -0.058669 0.099169 -0.154920 qdrple: -0.006741 0.005813 -0.010432 -0.014655 0.010359 octple: -0.018318 0.013496 -0.032898 -0.015333 -0.016879 0.045088 -0.020664 hexdpl: 0.018365 0.018410 -0.039616 0.018296 0.024822 0.039443 -0.008454 -0.012556 0.061001 ATOM NUMBER 10: x,y,z: -2.441527 1.722864 -2.331809 H charge: -0.029315 dipole: -0.058669 -0.099169 0.154920 qdrple: -0.006741 -0.005813 0.010432 -0.014655 0.010359 octple: -0.018318 -0.013496 0.032898 -0.015333 -0.016879 -0.045088 0.020664 hexdpl: 0.018365 -0.018410 0.039616 0.018296 0.024822 -0.039443 0.008454 -0.012556 0.061001 ATOM NUMBER 11: x,y,z: 2.441527 1.722864 -2.331809 H charge: -0.029315 dipole: -0.058669 0.099169 0.154920 qdrple: -0.006741 0.005813 0.010432 -0.014655 -0.010359 octple: -0.018318 0.013496 0.032898 -0.015333 0.016879 0.045088 0.020664 hexdpl: 0.018365 0.018410 0.039616 0.018296 -0.024822 0.039443 0.008454 -0.012556 -0.061001 HF (Le Sueur,Stone,Fowler) ATOM NUMBER 12: x,y,z: 0.000000 0.000000 0.000000 Fluorine charge: -0.538000 dipole: -0.175000 0.000000 0.000000 qdrple: 0.186000 0.000000 0.000000 0.000000 0.000000 octple: -0.106000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 hexdpl: -0.084000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ATOM NUMBER 13: x,y,z: 0.000000 0.000000 1.732000 Hydrogen charge: 0.538000 dipole: 0.000000 0.000000 0.000000 qdrple: 0.087000 0.000000 0.000000 0.000000 0.000000 octple: -0.103000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 hexdpl: 0.134000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NAMES OF ATOMS AND HARD SPHERE RADII: molecule.A C 1.700 * 1.700 C 1.700 C 1.700 C 1.700 H 1.200 H 1.200 H 1.200 H 1.200 H 1.200 H 1.200 molecule.B F 1.350 H 0.000 Standoff c.m. distance = 5.47725 Angstr. DUMMY REPULSIVE CENTRES, coordinates and radii: 0.000000 0.000000 1.294635 1.700000 0.000000 0.000000 0.628785 1.700000 MOLECULAR MULTIPOLES - Molecule.A ---------------------------------- Cartesian: Charge: -0.000002 Dipole /D: X 0.000000 Y 0.000000 Z -0.454387 Quadrupole /DA: XX 0.970283 YY -1.470339 ZZ 0.500056 XY 0.000000 XZ 0.000000 YZ 0.000000 Octopole /10**(-34) esu: XXX 0.000000 XXY 0.000000 XXZ -2.395865 XYY 0.000000 YYY 0.000000 YYZ -12.242474 XZZ 0.000000 YZZ 0.000000 ZZZ 14.638339 XYZ 0.000000 Spherical: Charge: -0.000002 Dipole: 10 -0.178768 11c 0.000000 11s 0.000000 Quadrupole: 20 0.371777 21c 0.000000 21s 0.000000 22c 1.047619 22s 0.000000 Octopole: 30 20.566201 31c 0.000000 31s 0.000000 32c 10.715801 32s 0.000000 33c 0.000000 33s 0.000000 MOLECULAR MULTIPOLES - Molecule.B ---------------------------------- Cartesian: Charge: 0.000000 Dipole /D: X 0.000000 Y 0.000000 Z 1.923649 Quadrupole /DA: XX -1.268985 YY -1.268985 ZZ 2.537971 XY 0.000000 XZ 0.000000 YZ 0.000000 Octopole /10**(-34) esu: XXX 0.000000 XXY 0.000000 XXZ -1.081293 XYY 0.000000 YYY 0.000000 YYZ -1.081293 XZZ 0.000000 YZZ 0.000000 ZZZ 2.162587 XYZ 0.000000 Spherical: Charge: 0.000000 Dipole: 10 0.756816 11c 0.000000 11s 0.000000 Quadrupole: 20 1.886905 21c 0.000000 21s 0.000000 22c 0.000000 22s 0.000000 Octopole: 30 3.038336 31c 0.000000 31s 0.000000 32c 0.000000 32s 0.000000 33c 0.000000 33s 0.000000 ______________________________________________________________________________ INITIAL DISPLACEMENT VECTOR AND ROTATION OF B: cartesian: 0.000000 0.000000 10.000000 polar: 10.000000 0.000000 0.000000 Theta, Psi, Alpha: 90.000000 90.000000 0.000000 MINIMISED ENERGY = -0.01085413 << -2382.22cm-1 NIT=40 RUN= 1 ILEVEL=2>> 13 CARTESIAN COORDS. + MASSES FOR THE A-B SYSTEM: 1 0.000000 0.000000 1.627560 12.000000 C 2 0.000000 0.000000 0.961711 0.000001 * 3 0.000000 0.000000 0.295860 12.000000 C 4 -0.770700 0.000000 -0.940640 12.000000 C 5 0.770700 0.000000 -0.940640 12.000000 C 6 -0.914000 0.000000 2.217060 1.007825 H 7 0.914000 0.000000 2.217060 1.007825 H 8 -1.292000 -0.911700 -1.233940 1.007825 H 9 1.292000 -0.911700 -1.233940 1.007825 H 10 -1.292000 0.911700 -1.233940 1.007825 H 11 1.292000 0.911700 -1.233940 1.007825 H 12 -0.002425 -3.058847 1.043476 18.998405 F 13 -0.001145 -2.144260 1.103184 1.007825 H R(12, 2)= 3.05994 A(12,13, 2)= 172.49 A(12, 2, 3)= 91.53 MINIMISED DISPLACEMENT VECTOR AND ROTATION OF B: cartesian: -0.001283 -1.618672 0.552184 polar: 3.231933 71.163760 269.954570 Theta, Psi, Alpha: 78.556111 168.987550 88.462245 CONTRIBUTIONS TO AND TOTAL INTERACTION ENERGY: charge dipole quadrp. octop. Total charge 0.0003229 0.0000000 0.0000000 0.0000000 0.0003229 dipole -0.0069705 0.0007282 0.0000000 0.0000000 -0.0062423 quadrp. -0.0021925 -0.0003655 -0.0001832 0.0000000 -0.0027412 octop. -0.0030017 0.0003304 0.0000000 0.0000000 -0.0026713 hexadec. 0.0000069 0.0000000 0.0000000 0.0000000 0.0000069 Total -0.0118350 0.0006931 -0.0001832 0.0000000 -0.0113251 + repulsive contribution of 0.0004709 = -0.0108541 ______________________________________________________________________________ INITIAL DISPLACEMENT VECTOR AND ROTATION OF B: cartesian: -2.500000 4.330127 8.660254 polar: 10.000000 30.000000 120.000000 Theta, Psi, Alpha: 90.000000 210.000000 30.000000 MINIMISED ENERGY = -0.00605283 << -1328.45cm-1 NIT=14 RUN= 6 ILEVEL=2>> 13 CARTESIAN COORDS. + MASSES FOR THE A-B SYSTEM: 1 0.000000 0.000000 1.627560 12.000000 C 2 0.000000 0.000000 0.961711 0.000001 * 3 0.000000 0.000000 0.295860 12.000000 C 4 -0.770700 0.000000 -0.940640 12.000000 C 5 0.770700 0.000000 -0.940640 12.000000 C 6 -0.914000 0.000000 2.217060 1.007825 H 7 0.914000 0.000000 2.217060 1.007825 H 8 -1.292000 -0.911700 -1.233940 1.007825 H 9 1.292000 -0.911700 -1.233940 1.007825 H 10 -1.292000 0.911700 -1.233940 1.007825 H 11 1.292000 0.911700 -1.233940 1.007825 H 12 -0.000238 -0.000235 -3.911827 18.998405 F 13 -0.000238 -0.000239 -2.995292 1.007825 H R(12, 2)= 4.87354 A(12,13, 2)= 179.99 A(12, 2, 3)= 0.00 MINIMISED DISPLACEMENT VECTOR AND ROTATION OF B: cartesian: -0.000126 -0.000124 -2.070049 polar: 3.911827 179.995104 224.554895 Theta, Psi, Alpha: 80.065548 185.160654 359.999744 CONTRIBUTIONS TO AND TOTAL INTERACTION ENERGY: charge dipole quadrp. octop. Total charge 0.0030095 0.0000000 0.0000000 0.0000000 0.0030095 dipole -0.0061645 0.0006424 0.0000000 0.0000000 -0.0055221 quadrp. -0.0058063 0.0001093 -0.0007062 0.0000000 -0.0064031 octop. 0.0021687 -0.0002328 0.0000000 0.0000000 0.0019359 hexadec. 0.0006331 0.0000000 0.0000000 0.0000000 0.0006331 Total -0.0061594 0.0005189 -0.0007062 0.0000000 -0.0063467 + repulsive contribution of 0.0002938 = -0.0060528 ______________________________________________________________________________