Methanol dimer all lines 10/7/96 input= medi.in correc. 17. Oct 96 ntop 2 woods 105 ints 0 ncyc 20 \ adj 1 \ print 4 \ aprint 16384 + 65536 \ xprint 8 BJ 2.280995341 { 0.000021633} BK 14.309410671 { 0.000118276} B-(1) 0.019066630 { 0.000103447} B-(2) 0.018174582 { 0.005708946} B-(3) 0.014674572 { 0.005854272} B-(4) 0.017195058 { 0.005738132} B-(5) 0.021224094 { 0.000207264} DJ 23.801905E-6 { 2.082824E-6} DJK -0.000538098 { 0.000035270} dj 12.011414E-6 { 5.658549E-6} \F12 -6.264644448 { derived} \F 166.655337429 { derived} 164.677386257 { derived} F0 158.000000000 158.000000000 V1n 5829.221327 { 15.691832} 3673.922414 { 3.695072} \rho 0.067298242 { derived} 0.056191857 { derived} \beta 0.166328511 { derived} 2.919220973 { derived} \gamma 2.100733127 { derived} 0.367738401 { derived} \ Dpi2J -0.000303365 { 0.000180288} 0.000158535 { 0.000072448} \ Dpi2- -0.010419008 { 0.008393892} 0.0 ! 0.000273086 { 0.001077220} epsil 1.572332976 { 0.119766932} -0.086073655 { 0.118989128} delta 0.889893129 { 0.001247247} 2.109373373 { 0.000501666} \ epsil 2.093363224 { 0.310551102} 0.373466693 { 0.301992322} \ delta 0.886713762 { 0.005131515} 2.119846985 { 0.001158697} Vss 170 fit BJ(1) fit BJ(2) fit BJ(3) fit BJ(4) fit BJ(5) fit BK fit B-(1) fit B-(2) fit B-(3) fit B-(4) fit B-(5) fit DJ fit DJK fit dj \ dqu beta_1 \ dqu beta_2 \ dqu rho_1 \ dqu rho_2 dqu V1n_1 dqu V1n_2 \ dqu F12 \ dqu F_1 \ dqu F_2 \ dqu gamma_1 \ dqu gamma_2 \ dqu Dpi2J_1 {} \ dqu Dpi2J_2 \ dqu Dpi2-_1 \ dqu Dpi2-_2 fit F0_1 fit F0_2 fit epsil_1 fit epsil_2 fit delta_1 fit delta_2 fit Vss \ fit Dc3J_1 \ fit Dc3J_2 G 0 0 ! = A AA G 1 -1 ! = E 1,4 EiEj G 1 1 ! = E 5,8 EiEi G 1 0 ! = G cd EiA G 0 1 ! = G ab AEi V 0 0 V 1 1 J 1 K- 0 K+ 1 J 0 K- 0 K+ 0 S 1 B 1 = 4.5681502 S 2 B 2 = 4.5501858 S 3 B 3 = 4.5514328 S 4 B 4 = 4.5656146 S 5 B 5 = 4.5534072 J 2 K- 1 K+ 2 J 1 K- 1 K+ 1 S 1 B 1 = 9.095712 S 2 B 2 = 9.127895 S 3 B 3 = 9.125361 S 4 B 4 = 9.129677 S 5 B 5 = 9.130221 J 2 K- 0 K+ 2 J 1 K- 0 K+ 1 S 1 B 1 = 9.135660 S 2 B 2 = 9.099937 ! 9.099936 S 3 B 3 = 9.102338 S 4 B 4 = 9.130581 S 5 B 5 = 9.106326 J 2 K- 1 K+ 1 J 1 K- 1 K+ 0 S 1 B 1 = 9.178901 S 2 B 2 = 9.125274 Err 100.0 S 3 B 3 = 9.127425 S 4 B 4 = 9.137956 S 5 B 5 = 9.130300 J 3 K- 1 K+ 3 J 2 K- 1 K+ 2 S 1 B 1 = 13.642411 S 2 B 2 = 13.687950 ! 13.687952 S 3 B 3 = 13.682898 S 4 B 4 = 13.685516 S 5 B 5 = 13.691223 J 3 K- 0 K+ 3 J 2 K- 0 K+ 2 S 1 B 1 = 13.701891 S 2 B 2 = 13.648812 S 3 B 3 = 13.652186 S 4 B 4 = 13.694258 S 5 B 5 = 13.658260 J 3 K- 1 K+ 2 J 2 K- 1 K+ 1 S 1 B 1 = 13.766677 ! 13.766641 S 2 B 2 S 3 B 3 = 13.693361 S 4 B 4 = 13.713124 S 5 B 5 = 13.696518 J 1 K- 1 K+ 0 J 1 K- 0 K+ 1 S 1 B 1 = 14.466154 S 2 B 2 S 3 B 3 = 15.202267 S 4 B 4 = 14.914930 S 5 B 5 = 15.795750 J 2 K- 1 K+ 1 J 2 K- 0 K+ 2 S 1 B 1 = 14.509394 S 2 B 2 S 3 B 3 = 15.227354 S 4 B 4 = 14.922304 S 5 B 5 = 15.819727 J 3 K- 1 K+ 2 J 3 K- 0 K+ 3 S 1 B 1 = 14.574181 S 2 B 2 S 3 B 3 = 15.268527 S 4 B 4 = 14.941170 S 5 B 5 = 15.857985 J 4 K- 1 K+ 3 J 4 K- 0 K+ 4 S 1 B 1 = 14.659112 S 2 B 2 S 3 B 3 S 4 B 4 = 14.979110 S 5 B 5 J 4 K- 1 K+ 4 J 3 K- 1 K+ 3 S 1 B 1 = 18.189042 S 2 B 2 = 18.243356 ! was not included S 3 B 3 S 4 B 4 = 18.232343 S 5 B 5 = 18.247328 J 4 K- 0 K+ 4 J 3 K- 0 K+ 3 S 1 B 1 = 18.266197 S 2 B 2 = 18.196361 S 3 B 3 = 18.200434 S 4 B 4 = 18.255995 S 5 B 5 = 18.208708 J 4 K- 1 K+ 3 J 3 K- 1 K+ 2 S 1 B 1 = 18.351128 S 2 B 2 S 3 B 3 S 4 B 4 = 18.293936 S 5 B 5 J 1 K- 1 K+ 1 J 0 K- 0 K+ 0 S 1 B 1 = 18.992726 S 2 B 2 = 16.816050 S 3 B 3 = 17.867982 ! 17.867820 S 4 B 4 = 18.416245 S 5 B 5 = 17.398673 J 5 K- 0 K+ 5 J 4 K- 0 K+ 4 S 1 B 1 = 22.827937 S 2 B 2 = 22.742104 S 3 B 3 = 22.746531 S 4 B 4 = 22.815143 S 5 B 5 = 22.757161 J 2 K- 1 K+ 2 J 1 K- 0 K+ 1 S 1 B 1 = 23.520289 S 2 B 2 = 21.393747 S 3 B 3 = 22.441911 S 4 B 4 = 22.980304 S 5 B 5 = 21.975487 J 1 K- 1 K+ 1 J 1 K- 0 K+ 1 S 1 B 1 ! 14.424576 S 2 B 2 = 12.265852 S 3 B 3 = 13.316547 S 4 B 4 = 13.850638 S 5 B 5 = 12.845266 J 2 K- 1 K+ 2 J 2 K- 0 K+ 2 S 1 B 1 ! 14.384622 S 2 B 2 = 12.293810 S 3 B 3 = 13.339564 S 4 B 4 = 13.849727 S 5 B 5 = 12.869163 J 3 K- 1 K+ 3 J 3 K- 0 K+ 3 S 1 B 1 ! 14.325140 S 2 B 2 = 12.332946 S 3 B 3 = 13.370280 S 4 B 4 = 13.840987 S 5 B 5 = 12.902125 J 4 K- 1 K+ 4 J 4 K- 0 K+ 4 S 1 B 1 ! 14.247972 S 2 B 2 = 12.379944 S 3 B 3 S 4 B 4 = 13.817335 S 5 B 5 = 12.940744 J 1 K- 1 K+ 0 J 0 K- 0 K+ 0 S 1 B 1 ! 19.034683 S 2 B 2 S 3 B 3 = 19.753699 S 4 B 4 S 5 B 5 J 2 K- 1 K+ 1 J 1 K- 0 K+ 1 S 1 B 1 S 2 B 2 S 3 B 3 S 4 B 4 S 5 B 5