1# This run never really converges well because the two H's that are doing 2# all the real work pop off to form H2 and do a little dance and then 3# come back to the CH2 group they left behind. Optimizing the details of 4# the little dance is about as likely has finding blinker fluid 5# at the auto parts store 6 7# Note that this sends H1 right through the Carbon - atom avoidance code must work 8echo 9start ch4_zts_dat 10 11geometry geometry nocenter 12 symmetry c1 13C 0.000000 0.000000 0.000000 14H 0.000000 0.000000 1.089000 15H 1.026719 0.000000 -0.363000 16H -0.513360 -0.889165 -0.363000 17H -0.513360 0.889165 -0.363000 18end 19 20geometry endgeom nocenter 21 symmetry c1 22C 0.000000 0.000000 0.000000 23H 0.000000 0.000000 -1.089000 24H 1.026719 0.000000 0.363000 25H -0.513360 -0.889165 0.363000 26H -0.513360 0.889165 0.363000 27end 28 29basis 30 * library STO-3G 31end 32 33print low 34 35string 36tol 0.004d0 37stepsize 0.20d0 38nbeads 24 39maxiter 100 40interpol 1 41end 42 43task string scf 44 45# Now with a TS guess 46 47 48geometry geometry nocenter 49 symmetry c1 50C 0.000000 0.000000 0.000000 51H 0.000000 0.000000 1.089000 52H 1.026719 0.000000 -0.363000 53H -0.513360 -0.889165 -0.363000 54H -0.513360 0.889165 -0.363000 55end 56 57geometry endgeom nocenter 58 symmetry c1 59C 0.000000 0.000000 0.000000 60H 0.000000 0.000000 -1.089000 61H 1.026719 0.000000 0.363000 62H -0.513360 -0.889165 0.363000 63H -0.513360 0.889165 0.363000 64end 65 66geometry midgeom nocenter 67 symmetry c1 68C 0.000000 0.000000 0.000000 69H 0.000000 1.000000 0.000000 70H 1.026719 0.000000 0.000000 71H -0.513360 -0.889165 0.000000 72H -0.513360 0.889165 0.000000 73end 74 75basis 76 * library STO-3G 77end 78 79print low 80 81string 82tol 0.0045d0 83stepsize 0.20d0 84nbeads 24 85maxiter 100 86interpol 1 87end 88 89task string scf 90 91 92