remark goes here MASS cb 12.01 0.878 Same as c3 fb 19.00 0.320 Same as f BOND cb-cb 303.1 1.535593 Same as c3-c3 (for initial guess) cb-fb 363.8 1.419017 Same as c3-f (for initial guess) cb-c3 303.1 1.531269 Same as c3-c3 (for initial guess) c3-c3 303.1 1.512485 Same as c3-c3 (for initial guess) c3-f 363.8 1.443174 Same as c3-f (for initial guess) ANGLE cb-cb-cb 63.210 126.9811 Same as c3-c3-c3 (for initial guess) cb-cb-fb 66.220 127.6058 Same as c3-c3-f (for initial guess) cb-cb-c3 63.210 120.5878 Same as c3-c3-c3 (for initial guess) cb-c3-c3 63.210 113.6775 Same as c3-c3-c3 (for initial guess) cb-c3-f 66.220 108.3899 Same as c3-c3-f (for initial guess) c3-cb-fb 66.220 129.0307 Same as c3-c3-f (for initial guess) fb-cb-fb 71.260 123.2163 Same as f -c3-f (for initial guess) c3-c3-c3 63.210 109.0462 from gaff_fgrph.dat c3-c3-f 66.220 109.8952 from gaff_fgrph.dat f -c3-f 71.260 212.8873 from gaff_fgrph.dat DIHE cb-cb-cb-cb 1 0.18 1.319 -3. Same as c3-c3-c3-c3 (for initial guess) cb-cb-cb-cb 1 0.25 -4.457 -2. Same as c3-c3-c3-c3 (for initial guess) cb-cb-cb-cb 1 0.20 0.234 1. Same as c3-c3-c3-c3 (for initial guess) cb-cb-c3-cb 1 0.18 0.0 -3. Same as c3-c3-c3-c3 (for initial guess) - pridal jsem ja start cb-cb-c3-cb 1 0.25 180.0 -2. Same as c3-c3-c3-c3 (for initial guess) cb-cb-c3-cb 1 0.20 180.0 1. Same as c3-c3-c3-c3 (for initial guess) cb-c3-cb-cb 1 0.18 0.0 -3. Same as c3-c3-c3-c3 (for initial guess) cb-c3-cb-cb 1 0.25 180.0 -2. Same as c3-c3-c3-c3 (for initial guess) cb-c3-cb-cb 1 0.20 180.0 1. Same as c3-c3-c3-c3 (for initial guess) cb-c3-c3-cb 1 0.18 0.0 -3. Same as c3-c3-c3-c3 (for initial guess) cb-c3-c3-cb 1 0.25 180.0 -2. Same as c3-c3-c3-c3 (for initial guess) cb-c3-c3-cb 1 0.20 180.0 1. Same as c3-c3-c3-c3 (for initial guess) - pridal jsem ja konec cb-cb-cb-fb 9 1.400 -1.046 3.000 Same as X -c3-c3-X (for initial guess) cb-cb-cb-c3 1 0.18 0.0 -3. Same as c3-c3-c3-c3 (for initial guess) cb-cb-cb-c3 1 0.25 180.0 -2. Same as c3-c3-c3-c3 (for initial guess) cb-cb-cb-c3 1 0.20 180.0 1. Same as c3-c3-c3-c3 (for initial guess) cb-cb-c3-c3 1 0.18 0.0 -3. Same as c3-c3-c3-c3 (for initial guess) cb-cb-c3-c3 1 0.25 180.0 -2. Same as c3-c3-c3-c3 (for initial guess) cb-cb-c3-c3 1 0.20 180.0 1. Same as c3-c3-c3-c3 (for initial guess) cb-cb-c3-f 9 1.400 -7.838 3.000 Same as X -c3-c3-X (for initial guess) c3-cb-cb-fb 9 1.400 -12.389 3.000 Same as X -c3-c3-X (for initial guess) c3-c3-cb-fb 9 1.400 -3.348 3.000 Same as X -c3-c3-X (for initial guess) fb-cb-cb-fb 1 0.00 0.0 -3. Same as f -c3-c3-f (for initial guess) fb-cb-cb-fb 1 1.20 2.053 1. Same as f -c3-c3-f (for initial guess) fb-cb-c3-f 1 0.00 0.0 -3. Same as f -c3-c3-f (for initial guess) fb-cb-c3-f 1 1.20 172.384 1. Same as f -c3-c3-f (for initial guess) IMPROPER NONBON cb 1.9080 0.1094 Same as c3 (for initial guess) fb 1.75 0.061 Same as f (for initial guess)