1 Test run: H+H2 reaction, Page-McIver LQA algorithm, no restart 2 2 3 1 -2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 iop = 1, s,v= 4 -1.8713211425E+02 0.0000000000E+00 -1.6191584449E+00 5 1 6 f matrix (packed)= 7 1.1629086538E-07 8 0.0000000000E+00 1.1629086538E-07 9 0.0000000000E+00 0.0000000000E+00 2.7573919502E-01 10 -1.1629086531E-07 0.0000000000E+00 0.0000000000E+00 1.1629086546E-07 11 0.0000000000E+00 -1.1629086531E-07 0.0000000000E+00 0.0000000000E+00 12 1.1629086546E-07 13 0.0000000000E+00 0.0000000000E+00 -2.7573919502E-01 0.0000000000E+00 14 0.0000000000E+00 2.7573919502E-01 15 iop = 2, s,v= 16 -1.8713211425E+02 0.0000000000E+00 17 18 iop = 3, s,v= 19 1.8713211515E+02 0.0000000000E+00 20 1 21 f matrix (packed)= 22 1.1629086614E-07 23 0.0000000000E+00 1.1629086614E-07 24 0.0000000000E+00 0.0000000000E+00 2.7573919502E-01 25 -1.1629086618E-07 0.0000000000E+00 0.0000000000E+00 1.1629086610E-07 26 0.0000000000E+00 -1.1629086618E-07 0.0000000000E+00 0.0000000000E+00 27 1.1629086610E-07 28 0.0000000000E+00 0.0000000000E+00 -2.7573919502E-01 0.0000000000E+00 29 0.0000000000E+00 2.7573919502E-01 30 iop = 4, s,v= 31 1.8713211515E+02 0.0000000000E+00 32 33 saddle point, s,v= 34 0.0000000000E+00 2.7083966011E-02 35 1 2 3 36 f matrix (packed)= 37 5.3292164763E-03 38 0.0000000000E+00 5.3292164763E-03 39 0.0000000000E+00 0.0000000000E+00 3.1420439914E-02 40 -1.0658407117E-02 0.0000000000E+00 0.0000000000E+00 2.1316821027E-02 41 0.0000000000E+00 -1.0658407117E-02 0.0000000000E+00 0.0000000000E+00 42 2.1316821027E-02 43 0.0000000000E+00 0.0000000000E+00 4.4525649054E-02 0.0000000000E+00 44 0.0000000000E+00 -8.9050901499E-02 45 5.3291906403E-03 0.0000000000E+00 0.0000000000E+00 -1.0658407117E-02 46 0.0000000000E+00 0.0000000000E+00 5.3292164763E-03 47 0.0000000000E+00 5.3291906403E-03 0.0000000000E+00 0.0000000000E+00 48 -1.0658407117E-02 0.0000000000E+00 0.0000000000E+00 5.3292164763E-03 49 0.0000000000E+00 0.0000000000E+00 -7.5946088970E-02 0.0000000000E+00 50 0.0000000000E+00 4.4525649054E-02 0.0000000000E+00 0.0000000000E+00 51 3.1420439914E-02 52 begin points along reaction coordinate, ns= 53 20 54 s,v= 55 -5.0000000000E-01 1.8272448153E-02 56 x= 57 8.9027374671E-19 5.4206686872E-18 -2.1157128860E+00 1.6112413405E-18 58 1.2383085427E-17 -3.6034742450E-01 -2.5015150872E-18 -1.7803754115E-17 59 2.4760603105E+00 60 dx= 61 0.0000000000E+00 0.0000000000E+00 5.8758784014E-03 0.0000000000E+00 62 0.0000000000E+00 1.0790773232E-02 0.0000000000E+00 0.0000000000E+00 63 -1.6666651634E-02 64 1 2 3 65 f matrix (packed)= 66 2.0120262993E-03 67 0.0000000000E+00 2.0120262993E-03 68 0.0000000000E+00 0.0000000000E+00 2.2229923931E-01 69 -5.3287565376E-03 0.0000000000E+00 0.0000000000E+00 4.8221379969E-03 70 0.0000000000E+00 -5.3287565376E-03 0.0000000000E+00 0.0000000000E+00 71 4.8221379969E-03 72 0.0000000000E+00 0.0000000000E+00 -1.9034808125E-01 0.0000000000E+00 73 0.0000000000E+00 1.6921783916E-01 74 3.3167282231E-03 0.0000000000E+00 0.0000000000E+00 5.0661903273E-04 75 0.0000000000E+00 0.0000000000E+00 -3.8233472558E-03 76 0.0000000000E+00 3.3167282231E-03 0.0000000000E+00 0.0000000000E+00 77 5.0661903273E-04 0.0000000000E+00 0.0000000000E+00 -3.8233472558E-03 78 0.0000000000E+00 0.0000000000E+00 -3.1958101152E-02 0.0000000000E+00 79 0.0000000000E+00 2.1124234318E-02 0.0000000000E+00 0.0000000000E+00 80 1.0833866834E-02 81 s,v= 82 -4.5000000000E-01 1.9321715536E-02 83 x= 84 -5.0156473032E-19 6.2738820928E-18 -2.1028264261E+00 1.3246776287E-18 85 1.2512136022E-17 -3.3324582371E-01 -8.2311289836E-19 -1.8786018115E-17 86 2.4360722498E+00 87 dx= 88 0.0000000000E+00 0.0000000000E+00 5.0655436892E-03 0.0000000000E+00 89 0.0000000000E+00 1.1839572837E-02 0.0000000000E+00 0.0000000000E+00 90 -1.6905116526E-02 91 1 2 3 92 f matrix (packed)= 93 2.7583133215E-03 94 0.0000000000E+00 2.7583133215E-03 95 0.0000000000E+00 0.0000000000E+00 2.1085486176E-01 96 -6.3499872277E-03 0.0000000000E+00 0.0000000000E+00 6.1322909028E-03 97 0.0000000000E+00 -6.3499872277E-03 0.0000000000E+00 0.0000000000E+00 98 6.1322909028E-03 99 0.0000000000E+00 0.0000000000E+00 -1.7515002403E-01 0.0000000000E+00 100 0.0000000000E+00 1.5004812513E-01 101 3.5916716208E-03 0.0000000000E+00 0.0000000000E+00 2.1769700777E-04 102 0.0000000000E+00 0.0000000000E+00 -3.8093686285E-03 103 0.0000000000E+00 3.5916716208E-03 0.0000000000E+00 0.0000000000E+00 104 2.1769700777E-04 0.0000000000E+00 0.0000000000E+00 -3.8093686285E-03 105 0.0000000000E+00 0.0000000000E+00 -3.5712914855E-02 0.0000000000E+00 106 0.0000000000E+00 2.5094932700E-02 0.0000000000E+00 0.0000000000E+00 107 1.0617982154E-02 108 s,v= 109 -4.0000000000E-01 2.0396655697E-02 110 x= 111 2.7491185233E-18 4.5979356771E-18 -2.0927789318E+00 3.3791798785E-18 112 1.1714109615E-17 -3.0400779920E-01 -6.1282984019E-18 -1.6312045293E-17 113 2.3967867310E+00 114 dx= 115 0.0000000000E+00 0.0000000000E+00 3.7523550522E-03 0.0000000000E+00 116 0.0000000000E+00 1.3141746060E-02 0.0000000000E+00 0.0000000000E+00 117 -1.6894101112E-02 118 1 2 3 119 f matrix (packed)= 120 3.7590471890E-03 121 0.0000000000E+00 3.7590471890E-03 122 0.0000000000E+00 0.0000000000E+00 1.9630053037E-01 123 -7.6380258841E-03 0.0000000000E+00 0.0000000000E+00 7.8308695561E-03 124 0.0000000000E+00 -7.6380258841E-03 0.0000000000E+00 0.0000000000E+00 125 7.8308695561E-03 126 0.0000000000E+00 0.0000000000E+00 -1.5628294442E-01 0.0000000000E+00 127 0.0000000000E+00 1.2653231510E-01 128 3.8789761162E-03 0.0000000000E+00 0.0000000000E+00 -1.9284275482E-04 129 0.0000000000E+00 0.0000000000E+00 -3.6861333614E-03 130 0.0000000000E+00 3.8789761162E-03 0.0000000000E+00 0.0000000000E+00 131 -1.9284275482E-04 0.0000000000E+00 0.0000000000E+00 -3.6861333614E-03 132 0.0000000000E+00 0.0000000000E+00 -4.0027078007E-02 0.0000000000E+00 133 0.0000000000E+00 2.9742477999E-02 0.0000000000E+00 0.0000000000E+00 134 1.0284600008E-02 135 s,v= 136 -3.5000000000E-01 2.1493546448E-02 137 x= 138 2.8116730536E-18 3.9560235449E-18 -2.0866580638E+00 4.0550012945E-18 139 9.7295400031E-18 -2.7212242662E-01 -6.8666743481E-18 -1.3685563548E-17 140 2.3587804904E+00 141 dx= 142 0.0000000000E+00 0.0000000000E+00 1.8995761937E-03 0.0000000000E+00 143 0.0000000000E+00 1.4601321323E-02 0.0000000000E+00 0.0000000000E+00 144 -1.6500897517E-02 145 1 2 3 146 f matrix (packed)= 147 4.9997411266E-03 148 0.0000000000E+00 4.9997411266E-03 149 0.0000000000E+00 0.0000000000E+00 1.7807655023E-01 150 -9.1700542871E-03 0.0000000000E+00 0.0000000000E+00 9.9446844457E-03 151 0.0000000000E+00 -9.1700542871E-03 0.0000000000E+00 0.0000000000E+00 152 9.9446844457E-03 153 0.0000000000E+00 0.0000000000E+00 -1.3311287899E-01 0.0000000000E+00 154 0.0000000000E+00 9.7953816984E-02 155 4.1703102750E-03 0.0000000000E+00 0.0000000000E+00 -7.7462895628E-04 156 0.0000000000E+00 0.0000000000E+00 -3.3956813187E-03 157 0.0000000000E+00 4.1703102750E-03 0.0000000000E+00 0.0000000000E+00 158 -7.7462895628E-04 0.0000000000E+00 0.0000000000E+00 -3.3956813187E-03 159 0.0000000000E+00 0.0000000000E+00 -4.4974945544E-02 0.0000000000E+00 160 0.0000000000E+00 3.5149448694E-02 0.0000000000E+00 0.0000000000E+00 161 9.8254968500E-03 162 s,v= 163 -3.0000000000E-01 2.2604640472E-02 164 x= 165 3.0765838480E-18 3.9853771067E-18 -2.0853382740E+00 4.6367939292E-18 166 8.6196362052E-18 -2.3745720016E-01 -7.7133777771E-18 -1.2605013312E-17 167 2.3227954741E+00 168 dx= 169 0.0000000000E+00 0.0000000000E+00 -3.0008963937E-04 0.0000000000E+00 170 0.0000000000E+00 1.5882738664E-02 0.0000000000E+00 0.0000000000E+00 171 -1.5582649025E-02 172 1 2 3 173 f matrix (packed)= 174 6.3314687172E-03 175 0.0000000000E+00 6.3314687172E-03 176 0.0000000000E+00 0.0000000000E+00 1.5634420636E-01 177 -1.0784008809E-02 0.0000000000E+00 0.0000000000E+00 1.2363832376E-02 178 0.0000000000E+00 -1.0784008809E-02 0.0000000000E+00 0.0000000000E+00 179 1.2363832376E-02 180 0.0000000000E+00 0.0000000000E+00 -1.0582961939E-01 0.0000000000E+00 181 0.0000000000E+00 6.4613608867E-02 182 4.4525369048E-03 0.0000000000E+00 0.0000000000E+00 -1.5798220297E-03 183 0.0000000000E+00 0.0000000000E+00 -2.8727148752E-03 184 0.0000000000E+00 4.4525369048E-03 0.0000000000E+00 0.0000000000E+00 185 -1.5798220297E-03 0.0000000000E+00 0.0000000000E+00 -2.8727148752E-03 186 0.0000000000E+00 0.0000000000E+00 -5.0528043676E-02 0.0000000000E+00 187 0.0000000000E+00 4.1204653355E-02 0.0000000000E+00 0.0000000000E+00 188 9.3233903202E-03 189 s,v= 190 -2.5000000000E-01 2.3708926645E-02 191 x= 192 1.9461941858E-18 3.9793647320E-18 -2.0890356248E+00 3.6148741381E-18 193 8.1760723728E-18 -2.0040858857E-01 -5.5610683239E-18 -1.2155437105E-17 194 2.2894442133E+00 195 dx= 196 0.0000000000E+00 0.0000000000E+00 -2.4061286617E-03 0.0000000000E+00 197 0.0000000000E+00 1.6450028414E-02 0.0000000000E+00 0.0000000000E+00 198 -1.4043899752E-02 199 1 2 3 200 f matrix (packed)= 201 7.4842666916E-03 202 0.0000000000E+00 7.4842666916E-03 203 0.0000000000E+00 0.0000000000E+00 1.3225648733E-01 204 -1.2194901911E-02 0.0000000000E+00 0.0000000000E+00 1.4838241796E-02 205 0.0000000000E+00 -1.2194901911E-02 0.0000000000E+00 0.0000000000E+00 206 1.4838241796E-02 207 0.0000000000E+00 0.0000000000E+00 -7.5780333651E-02 0.0000000000E+00 208 0.0000000000E+00 2.8344435662E-02 209 4.7106317645E-03 0.0000000000E+00 0.0000000000E+00 -2.6433379747E-03 210 0.0000000000E+00 0.0000000000E+00 -2.0672937898E-03 211 0.0000000000E+00 4.7106317645E-03 0.0000000000E+00 0.0000000000E+00 212 -2.6433379747E-03 0.0000000000E+00 0.0000000000E+00 -2.0672937898E-03 213 0.0000000000E+00 0.0000000000E+00 -5.6475301799E-02 0.0000000000E+00 214 0.0000000000E+00 4.7436536155E-02 0.0000000000E+00 0.0000000000E+00 215 9.0387656445E-03 216 s,v= 217 -2.0000000000E-01 2.4762469479E-02 218 x= 219 2.4524114527E-18 -4.6162751428E-19 -2.0972706825E+00 3.1937665779E-18 220 4.9667045668E-18 -1.6166918700E-01 -5.6461780306E-18 -4.5050770526E-18 221 2.2589398695E+00 222 dx= 223 0.0000000000E+00 0.0000000000E+00 -3.9095187545E-03 0.0000000000E+00 224 0.0000000000E+00 1.5791423504E-02 0.0000000000E+00 0.0000000000E+00 225 -1.1881904749E-02 226 1 2 3 227 f matrix (packed)= 228 8.1878439577E-03 229 0.0000000000E+00 8.1878439577E-03 230 0.0000000000E+00 0.0000000000E+00 1.0757907784E-01 231 -1.3120001396E-02 0.0000000000E+00 0.0000000000E+00 1.7087440520E-02 232 0.0000000000E+00 -1.3120001396E-02 0.0000000000E+00 0.0000000000E+00 233 1.7087440520E-02 234 0.0000000000E+00 0.0000000000E+00 -4.5161051498E-02 0.0000000000E+00 235 0.0000000000E+00 -7.8099917866E-03 236 4.9321537793E-03 0.0000000000E+00 0.0000000000E+00 -3.9674368246E-03 237 0.0000000000E+00 0.0000000000E+00 -9.6471695457E-04 238 0.0000000000E+00 4.9321537793E-03 0.0000000000E+00 0.0000000000E+00 239 -3.9674368246E-03 0.0000000000E+00 0.0000000000E+00 -9.6471695457E-04 240 0.0000000000E+00 0.0000000000E+00 -6.2417237953E-02 0.0000000000E+00 241 0.0000000000E+00 5.2971486898E-02 0.0000000000E+00 0.0000000000E+00 242 9.4457510559E-03 243 s,v= 244 -1.5000000000E-01 2.5698753775E-02 245 x= 246 1.2916354804E-18 2.6021621402E-18 -2.1092465339E+00 2.3722809758E-18 247 6.1180465933E-18 -1.2188498816E-01 -3.6639164562E-18 -8.7202087335E-18 248 2.2311315220E+00 249 dx= 250 0.0000000000E+00 0.0000000000E+00 -4.4469511465E-03 0.0000000000E+00 251 0.0000000000E+00 1.3640217179E-02 0.0000000000E+00 0.0000000000E+00 252 -9.1932660328E-03 253 1 2 3 254 f matrix (packed)= 255 8.2868382308E-03 256 0.0000000000E+00 8.2868382308E-03 257 0.0000000000E+00 0.0000000000E+00 8.4058526957E-02 258 -1.3396000969E-02 0.0000000000E+00 0.0000000000E+00 1.8913362172E-02 259 0.0000000000E+00 -1.3396000969E-02 0.0000000000E+00 0.0000000000E+00 260 1.8913362172E-02 261 0.0000000000E+00 0.0000000000E+00 -1.6241675108E-02 0.0000000000E+00 262 0.0000000000E+00 -4.0418311927E-02 263 5.1091589660E-03 0.0000000000E+00 0.0000000000E+00 -5.5173585318E-03 264 0.0000000000E+00 0.0000000000E+00 4.0819956577E-04 265 0.0000000000E+00 5.1091589660E-03 0.0000000000E+00 0.0000000000E+00 266 -5.5173585318E-03 0.0000000000E+00 0.0000000000E+00 4.0819956577E-04 267 0.0000000000E+00 0.0000000000E+00 -6.7835436279E-02 0.0000000000E+00 268 0.0000000000E+00 5.6644132324E-02 0.0000000000E+00 0.0000000000E+00 269 1.1191303958E-02 270 s,v= 271 -1.0000000000E-01 2.6440947089E-02 272 x= 273 -3.3560512368E-19 -1.8312915540E-18 -2.1242128809E+00 6.7349958544E-19 274 -4.6129580960E-19 -8.1509431448E-02 -3.3789446175E-19 2.2925873636E-18 275 2.2057223123E+00 276 dx= 277 0.0000000000E+00 0.0000000000E+00 -3.8859594477E-03 0.0000000000E+00 278 0.0000000000E+00 1.0045198685E-02 0.0000000000E+00 0.0000000000E+00 279 -6.1592392376E-03 280 1 2 3 281 f matrix (packed)= 282 7.7666501653E-03 283 0.0000000000E+00 7.7666501653E-03 284 0.0000000000E+00 0.0000000000E+00 6.3056498623E-02 285 -1.3003970330E-02 0.0000000000E+00 0.0000000000E+00 2.0225814616E-02 286 0.0000000000E+00 -1.3003970330E-02 0.0000000000E+00 0.0000000000E+00 287 2.0225814616E-02 288 0.0000000000E+00 0.0000000000E+00 9.1172493003E-03 0.0000000000E+00 289 0.0000000000E+00 -6.6310603975E-02 290 5.2373163927E-03 0.0000000000E+00 0.0000000000E+00 -7.2218412888E-03 291 0.0000000000E+00 0.0000000000E+00 1.9845248959E-03 292 0.0000000000E+00 5.2373163927E-03 0.0000000000E+00 0.0000000000E+00 293 -7.2218412888E-03 0.0000000000E+00 0.0000000000E+00 1.9845248959E-03 294 0.0000000000E+00 0.0000000000E+00 -7.2189024056E-02 0.0000000000E+00 295 0.0000000000E+00 5.7178665873E-02 0.0000000000E+00 0.0000000000E+00 296 1.5010358184E-02 297 s,v= 298 -5.0000000000E-02 2.6918900743E-02 299 x= 300 1.5549668893E-19 3.5239480860E-20 -2.1416281415E+00 -3.1099351918E-19 301 -7.0478721789E-20 -4.0824788641E-02 0.0000000000E+00 0.0000000000E+00 302 2.1824530513E+00 303 dx= 304 0.0000000000E+00 0.0000000000E+00 -2.3008073632E-03 0.0000000000E+00 305 0.0000000000E+00 5.3286784631E-03 0.0000000000E+00 0.0000000000E+00 306 -3.0278711000E-03 307 1 2 3 308 f matrix (packed)= 309 6.7194038731E-03 310 0.0000000000E+00 6.7194038731E-03 311 0.0000000000E+00 0.0000000000E+00 4.5449972350E-02 312 -1.2033767950E-02 0.0000000000E+00 0.0000000000E+00 2.1007855203E-02 313 0.0000000000E+00 -1.2033767950E-02 0.0000000000E+00 0.0000000000E+00 314 2.1007855203E-02 315 0.0000000000E+00 0.0000000000E+00 2.9555583443E-02 0.0000000000E+00 316 0.0000000000E+00 -8.2953182856E-02 317 5.3143604285E-03 0.0000000000E+00 0.0000000000E+00 -8.9740840035E-03 318 0.0000000000E+00 0.0000000000E+00 3.6597235753E-03 319 0.0000000000E+00 5.3143604285E-03 0.0000000000E+00 0.0000000000E+00 320 -8.9740840035E-03 0.0000000000E+00 0.0000000000E+00 3.6597235753E-03 321 0.0000000000E+00 0.0000000000E+00 -7.5010086867E-02 0.0000000000E+00 322 0.0000000000E+00 5.3387380097E-02 0.0000000000E+00 0.0000000000E+00 323 2.1622706773E-02 324 s,v= 325 5.0000000000E-02 2.6918900743E-02 326 x= 327 -1.5549668893E-19 -3.5239480860E-20 -2.1824530513E+00 3.1099351918E-19 328 7.0478721789E-20 4.0824788641E-02 0.0000000000E+00 0.0000000000E+00 329 2.1416281415E+00 330 dx= 331 0.0000000000E+00 0.0000000000E+00 3.0278711000E-03 0.0000000000E+00 332 0.0000000000E+00 -5.3286784631E-03 0.0000000000E+00 0.0000000000E+00 333 2.3008073632E-03 334 1 2 3 335 f matrix (packed)= 336 3.6597235753E-03 337 0.0000000000E+00 3.6597235753E-03 338 0.0000000000E+00 0.0000000000E+00 2.1622706773E-02 339 -8.9740872529E-03 0.0000000000E+00 0.0000000000E+00 2.1007855202E-02 340 0.0000000000E+00 -8.9740872529E-03 0.0000000000E+00 0.0000000000E+00 341 2.1007855202E-02 342 0.0000000000E+00 0.0000000000E+00 5.3397599417E-02 0.0000000000E+00 343 0.0000000000E+00 -8.2953182856E-02 344 5.3143606283E-03 0.0000000000E+00 0.0000000000E+00 -1.2033764501E-02 345 0.0000000000E+00 0.0000000000E+00 6.7194038731E-03 346 0.0000000000E+00 5.3143606283E-03 0.0000000000E+00 0.0000000000E+00 347 -1.2033764501E-02 0.0000000000E+00 0.0000000000E+00 6.7194038731E-03 348 0.0000000000E+00 0.0000000000E+00 -7.5008313065E-02 0.0000000000E+00 349 0.0000000000E+00 2.9558340714E-02 0.0000000000E+00 0.0000000000E+00 350 4.5449972349E-02 351 s,v= 352 1.0000000000E-01 2.6440946867E-02 353 x= 354 1.5988099657E-18 -1.4195343035E-19 -2.2057225611E+00 -6.7559682755E-19 355 -2.2842427634E-18 8.1509406804E-02 -9.2321313810E-19 2.4261961938E-18 356 2.1242131543E+00 357 dx= 358 0.0000000000E+00 0.0000000000E+00 6.1592143555E-03 0.0000000000E+00 359 0.0000000000E+00 -1.0045208779E-02 0.0000000000E+00 0.0000000000E+00 360 3.8859944239E-03 361 1 2 3 362 f matrix (packed)= 363 1.9845336660E-03 364 0.0000000000E+00 1.9845336660E-03 365 0.0000000000E+00 0.0000000000E+00 1.5010316353E-02 366 -7.2218501490E-03 0.0000000000E+00 0.0000000000E+00 2.0225830879E-02 367 0.0000000000E+00 -7.2218501490E-03 0.0000000000E+00 0.0000000000E+00 368 2.0225830879E-02 369 0.0000000000E+00 0.0000000000E+00 5.7193388049E-02 0.0000000000E+00 370 0.0000000000E+00 -6.6310725934E-02 371 5.2373138721E-03 0.0000000000E+00 0.0000000000E+00 -1.3003977346E-02 372 0.0000000000E+00 0.0000000000E+00 7.7666634736E-03 373 0.0000000000E+00 5.2373138721E-03 0.0000000000E+00 0.0000000000E+00 374 -1.3003977346E-02 0.0000000000E+00 0.0000000000E+00 7.7666634736E-03 375 0.0000000000E+00 0.0000000000E+00 -7.2195151455E-02 0.0000000000E+00 376 0.0000000000E+00 9.1387498752E-03 0.0000000000E+00 0.0000000000E+00 377 6.3056401576E-02 378 s,v= 379 1.5000000000E-01 2.5698753592E-02 380 x= 381 8.8803609996E-19 1.1392114493E-18 -2.2311313138E+00 -1.7652486806E-18 382 -3.8502664143E-18 1.2188505295E-01 8.7721258064E-19 2.7110549650E-18 383 2.1092462608E+00 384 dx= 385 0.0000000000E+00 0.0000000000E+00 9.1932905552E-03 0.0000000000E+00 386 0.0000000000E+00 -1.3640203572E-02 0.0000000000E+00 0.0000000000E+00 387 4.4469130172E-03 388 1 2 3 389 f matrix (packed)= 390 4.0819054538E-04 391 0.0000000000E+00 4.0819054538E-04 392 0.0000000000E+00 0.0000000000E+00 1.1191335992E-02 393 -5.5173546812E-03 0.0000000000E+00 0.0000000000E+00 1.8913342960E-02 394 0.0000000000E+00 -5.5173546812E-03 0.0000000000E+00 0.0000000000E+00 395 1.8913342960E-02 396 0.0000000000E+00 0.0000000000E+00 5.6659956403E-02 0.0000000000E+00 397 0.0000000000E+00 -4.0418153081E-02 398 5.1091620142E-03 0.0000000000E+00 0.0000000000E+00 -1.3395985057E-02 399 0.0000000000E+00 0.0000000000E+00 8.2868230424E-03 400 0.0000000000E+00 5.1091620142E-03 0.0000000000E+00 0.0000000000E+00 401 -1.3395985057E-02 0.0000000000E+00 0.0000000000E+00 8.2868230424E-03 402 0.0000000000E+00 0.0000000000E+00 -6.7845142057E-02 0.0000000000E+00 403 0.0000000000E+00 -1.6213514527E-02 0.0000000000E+00 0.0000000000E+00 404 8.4058656580E-02 405 s,v= 406 2.0000000000E-01 2.4762470658E-02 407 x= 408 3.0405944942E-19 -8.7909539673E-19 -2.2589391904E+00 -4.6971980332E-18 409 -5.6963296698E-18 1.6166940200E-01 4.3931385837E-18 6.5754250665E-18 410 2.0972697884E+00 411 dx= 412 0.0000000000E+00 0.0000000000E+00 1.1881978358E-02 0.0000000000E+00 413 0.0000000000E+00 -1.5791348833E-02 0.0000000000E+00 0.0000000000E+00 414 3.9093704744E-03 415 1 2 3 416 f matrix (packed)= 417 -9.6474365893E-04 418 0.0000000000E+00 -9.6474365893E-04 419 0.0000000000E+00 0.0000000000E+00 9.4458490603E-03 420 -3.9674201098E-03 0.0000000000E+00 0.0000000000E+00 1.7087365717E-02 421 0.0000000000E+00 -3.9674201098E-03 0.0000000000E+00 0.0000000000E+00 422 1.7087365717E-02 423 0.0000000000E+00 0.0000000000E+00 5.2970942543E-02 0.0000000000E+00 424 0.0000000000E+00 -7.8094012832E-03 425 4.9321621503E-03 0.0000000000E+00 0.0000000000E+00 -1.3119942628E-02 426 0.0000000000E+00 0.0000000000E+00 8.1877804775E-03 427 0.0000000000E+00 4.9321621503E-03 0.0000000000E+00 0.0000000000E+00 428 -1.3119942628E-02 0.0000000000E+00 0.0000000000E+00 8.1877804775E-03 429 0.0000000000E+00 0.0000000000E+00 -6.2426899696E-02 0.0000000000E+00 430 0.0000000000E+00 -4.5152665156E-02 0.0000000000E+00 0.0000000000E+00 431 1.0757956485E-01 432 s,v= 433 2.5000000000E-01 2.3708930559E-02 434 x= 435 3.4569070434E-18 1.8173353504E-18 -2.2894434671E+00 -3.3965439679E-18 436 -6.6758190920E-18 2.0040884159E-01 -6.0363075421E-20 4.8584837415E-18 437 2.0890346255E+00 438 dx= 439 0.0000000000E+00 0.0000000000E+00 1.4043974888E-02 0.0000000000E+00 440 0.0000000000E+00 -1.6449910038E-02 0.0000000000E+00 0.0000000000E+00 441 2.4059351496E-03 442 1 2 3 443 f matrix (packed)= 444 -2.0673207381E-03 445 0.0000000000E+00 -2.0673207381E-03 446 0.0000000000E+00 0.0000000000E+00 9.0388669216E-03 447 -2.6433208566E-03 0.0000000000E+00 0.0000000000E+00 1.4838142399E-02 448 0.0000000000E+00 -2.6433208566E-03 0.0000000000E+00 0.0000000000E+00 449 1.4838142399E-02 450 0.0000000000E+00 0.0000000000E+00 4.7435786655E-02 0.0000000000E+00 451 0.0000000000E+00 2.8345174905E-02 452 4.7106404562E-03 0.0000000000E+00 0.0000000000E+00 -1.2194818859E-02 453 0.0000000000E+00 0.0000000000E+00 7.4841784028E-03 454 0.0000000000E+00 4.7106404562E-03 0.0000000000E+00 0.0000000000E+00 455 -1.2194818859E-02 0.0000000000E+00 0.0000000000E+00 7.4841784028E-03 456 0.0000000000E+00 0.0000000000E+00 -5.6483737387E-02 0.0000000000E+00 457 0.0000000000E+00 -7.5773367779E-02 0.0000000000E+00 0.0000000000E+00 458 1.3225710517E-01 459 s,v= 460 3.0000000000E-01 2.2604647615E-02 461 x= 462 4.4227752444E-18 7.8093239520E-19 -2.3227947383E+00 -9.4872804787E-18 463 -6.4744540555E-18 2.3745745366E-01 5.0645052343E-18 5.6935216603E-18 464 2.0853372846E+00 465 dx= 466 0.0000000000E+00 0.0000000000E+00 1.5582716320E-02 0.0000000000E+00 467 0.0000000000E+00 -1.5882587278E-02 0.0000000000E+00 0.0000000000E+00 468 2.9987095790E-04 469 1 2 3 470 f matrix (packed)= 471 -2.8727386487E-03 472 0.0000000000E+00 -2.8727386487E-03 473 0.0000000000E+00 0.0000000000E+00 9.3234824957E-03 474 -1.5798070172E-03 0.0000000000E+00 0.0000000000E+00 1.2363717812E-02 475 0.0000000000E+00 -1.5798070172E-03 0.0000000000E+00 0.0000000000E+00 476 1.2363717812E-02 477 0.0000000000E+00 0.0000000000E+00 4.1215905545E-02 0.0000000000E+00 478 0.0000000000E+00 6.4614401691E-02 479 4.4525449530E-03 0.0000000000E+00 0.0000000000E+00 -1.0783908433E-02 480 0.0000000000E+00 0.0000000000E+00 6.3313634801E-03 481 0.0000000000E+00 4.4525449530E-03 0.0000000000E+00 0.0000000000E+00 482 -1.0783908433E-02 0.0000000000E+00 0.0000000000E+00 6.3313634801E-03 483 0.0000000000E+00 0.0000000000E+00 -5.0535148811E-02 0.0000000000E+00 484 0.0000000000E+00 -1.0580973265E-01 0.0000000000E+00 0.0000000000E+00 485 1.5634488147E-01 486 s,v= 487 3.5000000000E-01 2.1493556947E-02 488 x= 489 3.1476254363E-18 9.0713466531E-19 -2.3587796575E+00 -1.3324821933E-17 490 -6.2955721493E-18 2.7212280675E-01 1.0177196496E-17 5.3884374840E-18 491 2.0866568507E+00 492 dx= 493 0.0000000000E+00 0.0000000000E+00 1.6500973621E-02 0.0000000000E+00 494 0.0000000000E+00 -1.4601093346E-02 0.0000000000E+00 0.0000000000E+00 495 -1.8998802746E-03 496 1 2 3 497 f matrix (packed)= 498 -3.3957081144E-03 499 0.0000000000E+00 -3.3957081144E-03 500 0.0000000000E+00 0.0000000000E+00 9.8256014885E-03 501 -7.7461096239E-04 0.0000000000E+00 0.0000000000E+00 9.9445196357E-03 502 0.0000000000E+00 -7.7461096239E-04 0.0000000000E+00 0.0000000000E+00 503 9.9445196357E-03 504 0.0000000000E+00 0.0000000000E+00 3.5158930337E-02 0.0000000000E+00 505 0.0000000000E+00 9.7954915970E-02 506 4.1703187158E-03 0.0000000000E+00 0.0000000000E+00 -9.1699066296E-03 507 0.0000000000E+00 0.0000000000E+00 4.9995879137E-03 508 0.0000000000E+00 4.1703187158E-03 0.0000000000E+00 0.0000000000E+00 509 -9.1699066296E-03 0.0000000000E+00 0.0000000000E+00 4.9995879137E-03 510 0.0000000000E+00 0.0000000000E+00 -4.4980916381E-02 0.0000000000E+00 511 0.0000000000E+00 -1.3309657420E-01 0.0000000000E+00 0.0000000000E+00 512 1.7807749058E-01 513 s,v= 514 4.0000000000E-01 2.0396669053E-02 515 x= 516 -7.5853792973E-19 -2.1510894948E-18 -2.3967859173E+00 -1.9586505672E-17 517 -3.2760206490E-18 3.0400816589E-01 2.0345043602E-17 5.4271101438E-18 518 2.0927777515E+00 519 dx= 520 0.0000000000E+00 0.0000000000E+00 1.6894167632E-02 0.0000000000E+00 521 0.0000000000E+00 -1.3141491014E-02 0.0000000000E+00 0.0000000000E+00 522 -3.7526766177E-03 523 1 2 3 524 f matrix (packed)= 525 -3.6861563445E-03 526 0.0000000000E+00 -3.6861563445E-03 527 0.0000000000E+00 0.0000000000E+00 1.0284692869E-02 528 -1.9282745085E-04 0.0000000000E+00 0.0000000000E+00 7.8306928185E-03 529 0.0000000000E+00 -1.9282745085E-04 0.0000000000E+00 0.0000000000E+00 530 7.8306928185E-03 531 0.0000000000E+00 0.0000000000E+00 2.9750512004E-02 0.0000000000E+00 532 0.0000000000E+00 1.2653342456E-01 533 3.8789837084E-03 0.0000000000E+00 0.0000000000E+00 -7.6378636196E-03 534 0.0000000000E+00 0.0000000000E+00 3.7588799110E-03 535 0.0000000000E+00 3.8789837084E-03 0.0000000000E+00 0.0000000000E+00 536 -7.6378636196E-03 0.0000000000E+00 0.0000000000E+00 3.7588799110E-03 537 0.0000000000E+00 0.0000000000E+00 -4.0032179629E-02 0.0000000000E+00 538 0.0000000000E+00 -1.5626931849E-01 0.0000000000E+00 0.0000000000E+00 539 1.9630149811E-01 540 s,v= 541 4.5000000000E-01 1.9321730586E-02 542 x= 543 1.0401541318E-18 3.1445673307E-19 -2.4360714836E+00 -2.0944856731E-17 544 -4.7392755324E-18 3.3324608709E-01 1.9904702600E-17 4.4248187994E-18 545 2.1028253966E+00 546 dx= 547 0.0000000000E+00 0.0000000000E+00 1.6905168041E-02 0.0000000000E+00 548 0.0000000000E+00 -1.1839333768E-02 0.0000000000E+00 0.0000000000E+00 549 -5.0658342733E-03 550 1 2 3 551 f matrix (packed)= 552 -3.8093859173E-03 553 0.0000000000E+00 -3.8093859173E-03 554 0.0000000000E+00 0.0000000000E+00 1.0618053891E-02 555 2.1770785152E-04 0.0000000000E+00 0.0000000000E+00 6.1321309401E-03 556 0.0000000000E+00 2.1770785152E-04 0.0000000000E+00 0.0000000000E+00 557 6.1321309401E-03 558 0.0000000000E+00 0.0000000000E+00 2.5101815136E-02 0.0000000000E+00 559 0.0000000000E+00 1.5004906160E-01 560 3.5916781842E-03 0.0000000000E+00 0.0000000000E+00 -6.3498373074E-03 561 0.0000000000E+00 0.0000000000E+00 2.7581591233E-03 562 0.0000000000E+00 3.5916781842E-03 0.0000000000E+00 0.0000000000E+00 563 -6.3498373074E-03 0.0000000000E+00 0.0000000000E+00 2.7581591233E-03 564 0.0000000000E+00 0.0000000000E+00 -3.5717361528E-02 0.0000000000E+00 565 0.0000000000E+00 -1.7513834095E-01 0.0000000000E+00 0.0000000000E+00 566 2.1085570248E-01 567 s,v= 568 5.0000000000E-01 1.8272463895E-02 569 x= 570 -2.9056122438E-18 7.1811219083E-19 -2.4760595821E+00 -1.9312111185E-17 571 -4.8392730029E-18 3.6034756267E-01 2.2217723429E-17 4.1211608121E-18 572 2.1157120194E+00 573 dx= 574 0.0000000000E+00 0.0000000000E+00 1.6666690139E-02 0.0000000000E+00 575 0.0000000000E+00 -1.0790569518E-02 0.0000000000E+00 0.0000000000E+00 576 -5.8761206206E-03 577 1 2 3 578 f matrix (packed)= 579 -3.8233597256E-03 580 0.0000000000E+00 -3.8233597256E-03 581 0.0000000000E+00 0.0000000000E+00 1.0833918624E-02 582 5.0662604005E-04 0.0000000000E+00 0.0000000000E+00 4.8220055484E-03 583 0.0000000000E+00 5.0662604005E-04 0.0000000000E+00 0.0000000000E+00 584 4.8220055484E-03 585 0.0000000000E+00 0.0000000000E+00 2.1130191507E-02 0.0000000000E+00 586 0.0000000000E+00 1.6921855787E-01 587 3.3167339552E-03 0.0000000000E+00 0.0000000000E+00 -5.3286303349E-03 588 0.0000000000E+00 0.0000000000E+00 2.0118963796E-03 589 0.0000000000E+00 3.3167339552E-03 0.0000000000E+00 0.0000000000E+00 590 -5.3286303349E-03 0.0000000000E+00 0.0000000000E+00 2.0118963796E-03 591 0.0000000000E+00 0.0000000000E+00 -3.1962042339E-02 0.0000000000E+00 592 0.0000000000E+00 -1.9033786632E-01 0.0000000000E+00 0.0000000000E+00 593 2.2229990867E-01 594 option for fitting potential in reactant valley, ifitvr,s,v= 595 0 -1.87132E+02 0.00000E+00 596 option for fitting potential in product valley, ifitvp,s,v= 597 0 1.87132E+02 0.00000E+00 598