Alex Granovsky
gran@classic.chem.msu.su
I have finally figured out the source of differences. The cc-pVDZ
basis I used is not the same as the one used by you.
Let's look at this:
C 1 S 1 6665.000000 0.363803 ( 0.000692) 1 S 2 1000.000000 0.675392 ( 0.005329) 1 S 3 228.000000 1.132301 ( 0.027077) 1 S 4 64.710000 1.654004 ( 0.101718) 1 S 5 21.060000 1.924978 ( 0.274740) 1 S 6 7.495000 1.448149 ( 0.448564) 1 S 7 2.797000 0.439427 ( 0.285074) 1 S 8 0.521500 0.006650 ( 0.015204) 1 S 9 0.159600 -0.000574 ( -0.003191) 2 S 10 6665.000000 -0.076756 ( -0.000146) 2 S 11 1000.000000 -0.146257 ( -0.001154) 2 S 12 228.000000 -0.239407 ( -0.005725) 2 S 13 64.710000 -0.379069 ( -0.023312) 2 S 14 21.060000 -0.448104 ( -0.063955) 2 S 15 7.495000 -0.484201 ( -0.149981) 2 S 16 2.797000 -0.196168 ( -0.127262) 2 S 17 0.521500 0.238162 ( 0.544529) 2 S 18 0.159600 0.104468 ( 0.580496) 3 S 19 0.159600 0.179964 ( 1.000000) 4 P 20 9.439000 0.898722 ( 0.038109) 4 P 21 2.002000 0.711071 ( 0.209480) 4 P 22 0.545600 0.339917 ( 0.508557) 4 P 23 0.151700 0.063270 ( 0.468842) 5 P 24 0.151700 0.134950 ( 1.000000) 6 D 25 0.550000 0.578155 ( 1.000000) C 7 S 26 6665.000000 0.363803 ( 0.000692) 7 S 27 1000.000000 0.675392 ( 0.005329) 7 S 28 228.000000 1.132301 ( 0.027077) 7 S 29 64.710000 1.654004 ( 0.101718) 7 S 30 21.060000 1.924978 ( 0.274740) 7 S 31 7.495000 1.448149 ( 0.448564) 7 S 32 2.797000 0.439427 ( 0.285074) 7 S 33 0.521500 0.006650 ( 0.015204) 7 S 34 0.159600 -0.000574 ( -0.003191) 8 S 35 6665.000000 -0.076756 ( -0.000146) 8 S 36 1000.000000 -0.146257 ( -0.001154) 8 S 37 228.000000 -0.239407 ( -0.005725) 8 S 38 64.710000 -0.379069 ( -0.023312) 8 S 39 21.060000 -0.448104 ( -0.063955) 8 S 40 7.495000 -0.484201 ( -0.149981) 8 S 41 2.797000 -0.196168 ( -0.127262) 8 S 42 0.521500 0.238162 ( 0.544529) 8 S 43 0.159600 0.104468 ( 0.580496) 9 S 44 0.159600 0.179964 ( 1.000000) 10 P 45 9.439000 0.898722 ( 0.038109) 10 P 46 2.002000 0.711071 ( 0.209480) 10 P 47 0.545600 0.339917 ( 0.508557) 10 P 48 0.151700 0.063270 ( 0.468842) 11 P 49 0.151700 0.134950 ( 1.000000) 12 D 50 0.550000 0.578155 ( 1.000000) C 13 S 51 6665.000000 0.363803 ( 0.000692) 13 S 52 1000.000000 0.675392 ( 0.005329) 13 S 53 228.000000 1.132301 ( 0.027077) 13 S 54 64.710000 1.654004 ( 0.101718) 13 S 55 21.060000 1.924978 ( 0.274740) 13 S 56 7.495000 1.448149 ( 0.448564) 13 S 57 2.797000 0.439427 ( 0.285074) 13 S 58 0.521500 0.006650 ( 0.015204) 13 S 59 0.159600 -0.000574 ( -0.003191) 14 S 60 6665.000000 -0.076756 ( -0.000146) 14 S 61 1000.000000 -0.146257 ( -0.001154) 14 S 62 228.000000 -0.239407 ( -0.005725) 14 S 63 64.710000 -0.379069 ( -0.023312) 14 S 64 21.060000 -0.448104 ( -0.063955) 14 S 65 7.495000 -0.484201 ( -0.149981) 14 S 66 2.797000 -0.196168 ( -0.127262) 14 S 67 0.521500 0.238162 ( 0.544529) 14 S 68 0.159600 0.104468 ( 0.580496) 15 S 69 0.159600 0.179964 ( 1.000000) 16 P 70 9.439000 0.898722 ( 0.038109) 16 P 71 2.002000 0.711071 ( 0.209480) 16 P 72 0.545600 0.339917 ( 0.508557) 16 P 73 0.151700 0.063270 ( 0.468842) 17 P 74 0.151700 0.134950 ( 1.000000) 18 D 75 0.550000 0.578155 ( 1.000000) N 19 S 76 9046.000000 0.462754 ( 0.000700) 19 S 77 1357.000000 0.858723 ( 0.005389) 19 S 78 309.300000 1.440591 ( 0.027406) 19 S 79 87.730000 2.108533 ( 0.103207) 19 S 80 28.560000 2.454153 ( 0.278723) 19 S 81 10.210000 1.825915 ( 0.448540) 19 S 82 3.838000 0.543758 ( 0.278238) 19 S 83 0.746600 0.008838 ( 0.015440) 19 S 84 0.224800 -0.000666 ( -0.002864) 20 S 85 9046.000000 -0.101145 ( -0.000153) 20 S 86 1357.000000 -0.192492 ( -0.001208) 20 S 87 309.300000 -0.314968 ( -0.005992) 20 S 88 87.730000 -0.501437 ( -0.024544) 20 S 89 28.560000 -0.593976 ( -0.067459) 20 S 90 10.210000 -0.643503 ( -0.158078) 20 S 91 3.838000 -0.238093 ( -0.121831) 20 S 92 0.746600 0.314268 ( 0.549003) 20 S 93 0.224800 0.134678 ( 0.578815) 21 S 94 0.224800 0.232679 ( 1.000000) 22 P 95 13.550000 1.479258 ( 0.039919) 22 P 96 2.917000 1.180072 ( 0.217169) 22 P 97 0.797300 0.548036 ( 0.510319) 22 P 98 0.218500 0.098423 ( 0.462214) 23 P 99 0.218500 0.212939 ( 1.000000) 24 D 100 0.817000 1.155575 ( 1.000000) C 25 S 101 6665.000000 0.363803 ( 0.000692) 25 S 102 1000.000000 0.675392 ( 0.005329) 25 S 103 228.000000 1.132301 ( 0.027077) 25 S 104 64.710000 1.654004 ( 0.101718) 25 S 105 21.060000 1.924978 ( 0.274740) 25 S 106 7.495000 1.448149 ( 0.448564) 25 S 107 2.797000 0.439427 ( 0.285074) 25 S 108 0.521500 0.006650 ( 0.015204) 25 S 109 0.159600 -0.000574 ( -0.003191) 26 S 110 6665.000000 -0.076756 ( -0.000146) 26 S 111 1000.000000 -0.146257 ( -0.001154) 26 S 112 228.000000 -0.239407 ( -0.005725) 26 S 113 64.710000 -0.379069 ( -0.023312) 26 S 114 21.060000 -0.448104 ( -0.063955) 26 S 115 7.495000 -0.484201 ( -0.149981) 26 S 116 2.797000 -0.196168 ( -0.127262) 26 S 117 0.521500 0.238162 ( 0.544529) 26 S 118 0.159600 0.104468 ( 0.580496) 27 S 119 0.159600 0.179964 ( 1.000000) 28 P 120 9.439000 0.898722 ( 0.038109) 28 P 121 2.002000 0.711071 ( 0.209480) 28 P 122 0.545600 0.339917 ( 0.508557) 28 P 123 0.151700 0.063270 ( 0.468842) 29 P 124 0.151700 0.134950 ( 1.000000) 30 D 125 0.550000 0.578155 ( 1.000000) N 31 S 126 9046.000000 0.462754 ( 0.000700) 31 S 127 1357.000000 0.858723 ( 0.005389) 31 S 128 309.300000 1.440591 ( 0.027406) 31 S 129 87.730000 2.108533 ( 0.103207) 31 S 130 28.560000 2.454153 ( 0.278723) 31 S 131 10.210000 1.825915 ( 0.448540) 31 S 132 3.838000 0.543758 ( 0.278238) 31 S 133 0.746600 0.008838 ( 0.015440) 31 S 134 0.224800 -0.000666 ( -0.002864) 32 S 135 9046.000000 -0.101145 ( -0.000153) 32 S 136 1357.000000 -0.192492 ( -0.001208) 32 S 137 309.300000 -0.314968 ( -0.005992) 32 S 138 87.730000 -0.501437 ( -0.024544) 32 S 139 28.560000 -0.593976 ( -0.067459) 32 S 140 10.210000 -0.643503 ( -0.158078) 32 S 141 3.838000 -0.238093 ( -0.121831) 32 S 142 0.746600 0.314268 ( 0.549003) 32 S 143 0.224800 0.134678 ( 0.578815) 33 S 144 0.224800 0.232679 ( 1.000000) 34 P 145 13.550000 1.479258 ( 0.039919) 34 P 146 2.917000 1.180072 ( 0.217169) 34 P 147 0.797300 0.548036 ( 0.510319) 34 P 148 0.218500 0.098423 ( 0.462214) 35 P 149 0.218500 0.212939 ( 1.000000) 36 D 150 0.817000 1.155575 ( 1.000000) N 37 S 151 9046.000000 0.462754 ( 0.000700) 37 S 152 1357.000000 0.858723 ( 0.005389) 37 S 153 309.300000 1.440591 ( 0.027406) 37 S 154 87.730000 2.108533 ( 0.103207) 37 S 155 28.560000 2.454153 ( 0.278723) 37 S 156 10.210000 1.825915 ( 0.448540) 37 S 157 3.838000 0.543758 ( 0.278238) 37 S 158 0.746600 0.008838 ( 0.015440) 37 S 159 0.224800 -0.000666 ( -0.002864) 38 S 160 9046.000000 -0.101145 ( -0.000153) 38 S 161 1357.000000 -0.192492 ( -0.001208) 38 S 162 309.300000 -0.314968 ( -0.005992) 38 S 163 87.730000 -0.501437 ( -0.024544) 38 S 164 28.560000 -0.593976 ( -0.067459) 38 S 165 10.210000 -0.643503 ( -0.158078) 38 S 166 3.838000 -0.238093 ( -0.121831) 38 S 167 0.746600 0.314268 ( 0.549003) 38 S 168 0.224800 0.134678 ( 0.578815) 39 S 169 0.224800 0.232679 ( 1.000000) 40 P 170 13.550000 1.479258 ( 0.039919) 40 P 171 2.917000 1.180072 ( 0.217169) 40 P 172 0.797300 0.548036 ( 0.510319) 40 P 173 0.218500 0.098423 ( 0.462214) 41 P 174 0.218500 0.212939 ( 1.000000) 42 D 175 0.817000 1.155575 ( 1.000000) C 43 S 176 6665.000000 0.363803 ( 0.000692) 43 S 177 1000.000000 0.675392 ( 0.005329) 43 S 178 228.000000 1.132301 ( 0.027077) 43 S 179 64.710000 1.654004 ( 0.101718) 43 S 180 21.060000 1.924978 ( 0.274740) 43 S 181 7.495000 1.448149 ( 0.448564) 43 S 182 2.797000 0.439427 ( 0.285074) 43 S 183 0.521500 0.006650 ( 0.015204) 43 S 184 0.159600 -0.000574 ( -0.003191) 44 S 185 6665.000000 -0.076756 ( -0.000146) 44 S 186 1000.000000 -0.146257 ( -0.001154) 44 S 187 228.000000 -0.239407 ( -0.005725) 44 S 188 64.710000 -0.379069 ( -0.023312) 44 S 189 21.060000 -0.448104 ( -0.063955) 44 S 190 7.495000 -0.484201 ( -0.149981) 44 S 191 2.797000 -0.196168 ( -0.127262) 44 S 192 0.521500 0.238162 ( 0.544529) 44 S 193 0.159600 0.104468 ( 0.580496) 45 S 194 0.159600 0.179964 ( 1.000000) 46 P 195 9.439000 0.898722 ( 0.038109) 46 P 196 2.002000 0.711071 ( 0.209480) 46 P 197 0.545600 0.339917 ( 0.508557) 46 P 198 0.151700 0.063270 ( 0.468842) 47 P 199 0.151700 0.134950 ( 1.000000) 48 D 200 0.550000 0.578155 ( 1.000000) N 49 S 201 9046.000000 0.462754 ( 0.000700) 49 S 202 1357.000000 0.858723 ( 0.005389) 49 S 203 309.300000 1.440591 ( 0.027406) 49 S 204 87.730000 2.108533 ( 0.103207) 49 S 205 28.560000 2.454153 ( 0.278723) 49 S 206 10.210000 1.825915 ( 0.448540) 49 S 207 3.838000 0.543758 ( 0.278238) 49 S 208 0.746600 0.008838 ( 0.015440) 49 S 209 0.224800 -0.000666 ( -0.002864) 50 S 210 9046.000000 -0.101145 ( -0.000153) 50 S 211 1357.000000 -0.192492 ( -0.001208) 50 S 212 309.300000 -0.314968 ( -0.005992) 50 S 213 87.730000 -0.501437 ( -0.024544) 50 S 214 28.560000 -0.593976 ( -0.067459) 50 S 215 10.210000 -0.643503 ( -0.158078) 50 S 216 3.838000 -0.238093 ( -0.121831) 50 S 217 0.746600 0.314268 ( 0.549003) 50 S 218 0.224800 0.134678 ( 0.578815) 51 S 219 0.224800 0.232679 ( 1.000000) 52 P 220 13.550000 1.479258 ( 0.039919) 52 P 221 2.917000 1.180072 ( 0.217169) 52 P 222 0.797300 0.548036 ( 0.510319) 52 P 223 0.218500 0.098423 ( 0.462214) 53 P 224 0.218500 0.212939 ( 1.000000) 54 D 225 0.817000 1.155575 ( 1.000000) N 55 S 226 9046.000000 0.462754 ( 0.000700) 55 S 227 1357.000000 0.858723 ( 0.005389) 55 S 228 309.300000 1.440591 ( 0.027406) 55 S 229 87.730000 2.108533 ( 0.103207) 55 S 230 28.560000 2.454153 ( 0.278723) 55 S 231 10.210000 1.825915 ( 0.448540) 55 S 232 3.838000 0.543758 ( 0.278238) 55 S 233 0.746600 0.008838 ( 0.015440) 55 S 234 0.224800 -0.000666 ( -0.002864) 56 S 235 9046.000000 -0.101145 ( -0.000153) 56 S 236 1357.000000 -0.192492 ( -0.001208) 56 S 237 309.300000 -0.314968 ( -0.005992) 56 S 238 87.730000 -0.501437 ( -0.024544) 56 S 239 28.560000 -0.593976 ( -0.067459) 56 S 240 10.210000 -0.643503 ( -0.158078) 56 S 241 3.838000 -0.238093 ( -0.121831) 56 S 242 0.746600 0.314268 ( 0.549003) 56 S 243 0.224800 0.134678 ( 0.578815) 57 S 244 0.224800 0.232679 ( 1.000000) 58 P 245 13.550000 1.479258 ( 0.039919) 58 P 246 2.917000 1.180072 ( 0.217169) 58 P 247 0.797300 0.548036 ( 0.510319) 58 P 248 0.218500 0.098423 ( 0.462214) 59 P 249 0.218500 0.212939 ( 1.000000) 60 D 250 0.817000 1.155575 ( 1.000000) O 61 S 251 11720.000000 0.569986 ( 0.000710) 61 S 252 1759.000000 1.058881 ( 0.005470) 61 S 253 400.800000 1.777168 ( 0.027837) 61 S 254 113.700000 2.600710 ( 0.104800) 61 S 255 37.030000 3.028357 ( 0.283062) 61 S 256 13.270000 2.223504 ( 0.448719) 61 S 257 5.025000 0.648119 ( 0.270952) 61 S 258 1.013000 0.011124 ( 0.015458) 61 S 259 0.302300 -0.000751 ( -0.002585) 62 S 260 11720.000000 -0.128448 ( -0.000160) 62 S 261 1759.000000 -0.244491 ( -0.001263) 62 S 262 400.800000 -0.400097 ( -0.006267) 62 S 263 113.700000 -0.638166 ( -0.025716) 62 S 264 37.030000 -0.758785 ( -0.070924) 62 S 265 13.270000 -0.819649 ( -0.165411) 62 S 266 5.025000 -0.279757 ( -0.116955) 62 S 267 1.013000 0.401106 ( 0.557368) 62 S 268 0.302300 0.166422 ( 0.572759) 63 S 269 0.302300 0.290562 ( 1.000000) 64 P 270 17.700000 2.226162 ( 0.043018) 64 P 271 3.854000 1.761976 ( 0.228913) 64 P 272 1.046000 0.767079 ( 0.508728) 64 P 273 0.275300 0.130905 ( 0.460531) 65 P 274 0.275300 0.284248 ( 1.000000) 66 D 275 1.185000 2.215218 ( 1.000000) C 67 S 276 6665.000000 0.363803 ( 0.000692) 67 S 277 1000.000000 0.675392 ( 0.005329) 67 S 278 228.000000 1.132301 ( 0.027077) 67 S 279 64.710000 1.654004 ( 0.101718) 67 S 280 21.060000 1.924978 ( 0.274740) 67 S 281 7.495000 1.448149 ( 0.448564) 67 S 282 2.797000 0.439427 ( 0.285074) 67 S 283 0.521500 0.006650 ( 0.015204) 67 S 284 0.159600 -0.000574 ( -0.003191) 68 S 285 6665.000000 -0.076756 ( -0.000146) 68 S 286 1000.000000 -0.146257 ( -0.001154) 68 S 287 228.000000 -0.239407 ( -0.005725) 68 S 288 64.710000 -0.379069 ( -0.023312) 68 S 289 21.060000 -0.448104 ( -0.063955) 68 S 290 7.495000 -0.484201 ( -0.149981) 68 S 291 2.797000 -0.196168 ( -0.127262) 68 S 292 0.521500 0.238162 ( 0.544529) 68 S 293 0.159600 0.104468 ( 0.580496) 69 S 294 0.159600 0.179964 ( 1.000000) 70 P 295 9.439000 0.898722 ( 0.038109) 70 P 296 2.002000 0.711071 ( 0.209480) 70 P 297 0.545600 0.339917 ( 0.508557) 70 P 298 0.151700 0.063270 ( 0.468842) 71 P 299 0.151700 0.134950 ( 1.000000) 72 D 300 0.550000 0.578155 ( 1.000000) N 73 S 301 9046.000000 0.462754 ( 0.000700) 73 S 302 1357.000000 0.858723 ( 0.005389) 73 S 303 309.300000 1.440591 ( 0.027406) 73 S 304 87.730000 2.108533 ( 0.103207) 73 S 305 28.560000 2.454153 ( 0.278723) 73 S 306 10.210000 1.825915 ( 0.448540) 73 S 307 3.838000 0.543758 ( 0.278238) 73 S 308 0.746600 0.008838 ( 0.015440) 73 S 309 0.224800 -0.000666 ( -0.002864) 74 S 310 9046.000000 -0.101145 ( -0.000153) 74 S 311 1357.000000 -0.192492 ( -0.001208) 74 S 312 309.300000 -0.314968 ( -0.005992) 74 S 313 87.730000 -0.501437 ( -0.024544) 74 S 314 28.560000 -0.593976 ( -0.067459) 74 S 315 10.210000 -0.643503 ( -0.158078) 74 S 316 3.838000 -0.238093 ( -0.121831) 74 S 317 0.746600 0.314268 ( 0.549003) 74 S 318 0.224800 0.134678 ( 0.578815) 75 S 319 0.224800 0.232679 ( 1.000000) 76 P 320 13.550000 1.479258 ( 0.039919) 76 P 321 2.917000 1.180072 ( 0.217169) 76 P 322 0.797300 0.548036 ( 0.510319) 76 P 323 0.218500 0.098423 ( 0.462214) 77 P 324 0.218500 0.212939 ( 1.000000) 78 D 325 0.817000 1.155575 ( 1.000000) C 79 S 326 6665.000000 0.363803 ( 0.000692) 79 S 327 1000.000000 0.675392 ( 0.005329) 79 S 328 228.000000 1.132301 ( 0.027077) 79 S 329 64.710000 1.654004 ( 0.101718) 79 S 330 21.060000 1.924978 ( 0.274740) 79 S 331 7.495000 1.448149 ( 0.448564) 79 S 332 2.797000 0.439427 ( 0.285074) 79 S 333 0.521500 0.006650 ( 0.015204) 79 S 334 0.159600 -0.000574 ( -0.003191) 80 S 335 6665.000000 -0.076756 ( -0.000146) 80 S 336 1000.000000 -0.146257 ( -0.001154) 80 S 337 228.000000 -0.239407 ( -0.005725) 80 S 338 64.710000 -0.379069 ( -0.023312) 80 S 339 21.060000 -0.448104 ( -0.063955) 80 S 340 7.495000 -0.484201 ( -0.149981) 80 S 341 2.797000 -0.196168 ( -0.127262) 80 S 342 0.521500 0.238162 ( 0.544529) 80 S 343 0.159600 0.104468 ( 0.580496) 81 S 344 0.159600 0.179964 ( 1.000000) 82 P 345 9.439000 0.898722 ( 0.038109) 82 P 346 2.002000 0.711071 ( 0.209480) 82 P 347 0.545600 0.339917 ( 0.508557) 82 P 348 0.151700 0.063270 ( 0.468842) 83 P 349 0.151700 0.134950 ( 1.000000) 84 D 350 0.550000 0.578155 ( 1.000000) N 85 S 351 9046.000000 0.462754 ( 0.000700) 85 S 352 1357.000000 0.858723 ( 0.005389) 85 S 353 309.300000 1.440591 ( 0.027406) 85 S 354 87.730000 2.108533 ( 0.103207) 85 S 355 28.560000 2.454153 ( 0.278723) 85 S 356 10.210000 1.825915 ( 0.448540) 85 S 357 3.838000 0.543758 ( 0.278238) 85 S 358 0.746600 0.008838 ( 0.015440) 85 S 359 0.224800 -0.000666 ( -0.002864) 86 S 360 9046.000000 -0.101145 ( -0.000153) 86 S 361 1357.000000 -0.192492 ( -0.001208) 86 S 362 309.300000 -0.314968 ( -0.005992) 86 S 363 87.730000 -0.501437 ( -0.024544) 86 S 364 28.560000 -0.593976 ( -0.067459) 86 S 365 10.210000 -0.643503 ( -0.158078) 86 S 366 3.838000 -0.238093 ( -0.121831) 86 S 367 0.746600 0.314268 ( 0.549003) 86 S 368 0.224800 0.134678 ( 0.578815) 87 S 369 0.224800 0.232679 ( 1.000000) 88 P 370 13.550000 1.479258 ( 0.039919) 88 P 371 2.917000 1.180072 ( 0.217169) 88 P 372 0.797300 0.548036 ( 0.510319) 88 P 373 0.218500 0.098423 ( 0.462214) 89 P 374 0.218500 0.212939 ( 1.000000) 90 D 375 0.817000 1.155575 ( 1.000000) C 91 S 376 6665.000000 0.363803 ( 0.000692) 91 S 377 1000.000000 0.675392 ( 0.005329) 91 S 378 228.000000 1.132301 ( 0.027077) 91 S 379 64.710000 1.654004 ( 0.101718) 91 S 380 21.060000 1.924978 ( 0.274740) 91 S 381 7.495000 1.448149 ( 0.448564) 91 S 382 2.797000 0.439427 ( 0.285074) 91 S 383 0.521500 0.006650 ( 0.015204) 91 S 384 0.159600 -0.000574 ( -0.003191) 92 S 385 6665.000000 -0.076756 ( -0.000146) 92 S 386 1000.000000 -0.146257 ( -0.001154) 92 S 387 228.000000 -0.239407 ( -0.005725) 92 S 388 64.710000 -0.379069 ( -0.023312) 92 S 389 21.060000 -0.448104 ( -0.063955) 92 S 390 7.495000 -0.484201 ( -0.149981) 92 S 391 2.797000 -0.196168 ( -0.127262) 92 S 392 0.521500 0.238162 ( 0.544529) 92 S 393 0.159600 0.104468 ( 0.580496) 93 S 394 0.159600 0.179964 ( 1.000000) 94 P 395 9.439000 0.898722 ( 0.038109) 94 P 396 2.002000 0.711071 ( 0.209480) 94 P 397 0.545600 0.339917 ( 0.508557) 94 P 398 0.151700 0.063270 ( 0.468842) 95 P 399 0.151700 0.134950 ( 1.000000) 96 D 400 0.550000 0.578155 ( 1.000000) C 97 S 401 6665.000000 0.363803 ( 0.000692) 97 S 402 1000.000000 0.675392 ( 0.005329) 97 S 403 228.000000 1.132301 ( 0.027077) 97 S 404 64.710000 1.654004 ( 0.101718) 97 S 405 21.060000 1.924978 ( 0.274740) 97 S 406 7.495000 1.448149 ( 0.448564) 97 S 407 2.797000 0.439427 ( 0.285074) 97 S 408 0.521500 0.006650 ( 0.015204) 97 S 409 0.159600 -0.000574 ( -0.003191) 98 S 410 6665.000000 -0.076756 ( -0.000146) 98 S 411 1000.000000 -0.146257 ( -0.001154) 98 S 412 228.000000 -0.239407 ( -0.005725) 98 S 413 64.710000 -0.379069 ( -0.023312) 98 S 414 21.060000 -0.448104 ( -0.063955) 98 S 415 7.495000 -0.484201 ( -0.149981) 98 S 416 2.797000 -0.196168 ( -0.127262) 98 S 417 0.521500 0.238162 ( 0.544529) 98 S 418 0.159600 0.104468 ( 0.580496) 99 S 419 0.159600 0.179964 ( 1.000000) 100 P 420 9.439000 0.898722 ( 0.038109) 100 P 421 2.002000 0.711071 ( 0.209480) 100 P 422 0.545600 0.339917 ( 0.508557) 100 P 423 0.151700 0.063270 ( 0.468842) 101 P 424 0.151700 0.134950 ( 1.000000) 102 D 425 0.550000 0.578155 ( 1.000000) C 103 S 426 6665.000000 0.363803 ( 0.000692) 103 S 427 1000.000000 0.675392 ( 0.005329) 103 S 428 228.000000 1.132301 ( 0.027077) 103 S 429 64.710000 1.654004 ( 0.101718) 103 S 430 21.060000 1.924978 ( 0.274740) 103 S 431 7.495000 1.448149 ( 0.448564) 103 S 432 2.797000 0.439427 ( 0.285074) 103 S 433 0.521500 0.006650 ( 0.015204) 103 S 434 0.159600 -0.000574 ( -0.003191) 104 S 435 6665.000000 -0.076756 ( -0.000146) 104 S 436 1000.000000 -0.146257 ( -0.001154) 104 S 437 228.000000 -0.239407 ( -0.005725) 104 S 438 64.710000 -0.379069 ( -0.023312) 104 S 439 21.060000 -0.448104 ( -0.063955) 104 S 440 7.495000 -0.484201 ( -0.149981) 104 S 441 2.797000 -0.196168 ( -0.127262) 104 S 442 0.521500 0.238162 ( 0.544529) 104 S 443 0.159600 0.104468 ( 0.580496) 105 S 444 0.159600 0.179964 ( 1.000000) 106 P 445 9.439000 0.898722 ( 0.038109) 106 P 446 2.002000 0.711071 ( 0.209480) 106 P 447 0.545600 0.339917 ( 0.508557) 106 P 448 0.151700 0.063270 ( 0.468842) 107 P 449 0.151700 0.134950 ( 1.000000) 108 D 450 0.550000 0.578155 ( 1.000000) O 109 S 451 11720.000000 0.569986 ( 0.000710) 109 S 452 1759.000000 1.058881 ( 0.005470) 109 S 453 400.800000 1.777168 ( 0.027837) 109 S 454 113.700000 2.600710 ( 0.104800) 109 S 455 37.030000 3.028357 ( 0.283062) 109 S 456 13.270000 2.223504 ( 0.448719) 109 S 457 5.025000 0.648119 ( 0.270952) 109 S 458 1.013000 0.011124 ( 0.015458) 109 S 459 0.302300 -0.000751 ( -0.002585) 110 S 460 11720.000000 -0.128448 ( -0.000160) 110 S 461 1759.000000 -0.244491 ( -0.001263) 110 S 462 400.800000 -0.400097 ( -0.006267) 110 S 463 113.700000 -0.638166 ( -0.025716) 110 S 464 37.030000 -0.758785 ( -0.070924) 110 S 465 13.270000 -0.819649 ( -0.165411) 110 S 466 5.025000 -0.279757 ( -0.116955) 110 S 467 1.013000 0.401106 ( 0.557368) 110 S 468 0.302300 0.166422 ( 0.572759) 111 S 469 0.302300 0.290562 ( 1.000000) 112 P 470 17.700000 2.226162 ( 0.043018) 112 P 471 3.854000 1.761976 ( 0.228913) 112 P 472 1.046000 0.767079 ( 0.508728) 112 P 473 0.275300 0.130905 ( 0.460531) 113 P 474 0.275300 0.284248 ( 1.000000) 114 D 475 1.185000 2.215218 ( 1.000000) H 115 S 476 13.010000 0.096107 ( 0.019685) 115 S 477 1.962000 0.163020 ( 0.137977) 115 S 478 0.444600 0.185545 ( 0.478148) 115 S 479 0.122000 0.073744 ( 0.501240) 116 S 480 0.122000 0.147123 ( 1.000000) 117 P 481 0.727000 0.956881 ( 1.000000) H 118 S 482 13.010000 0.096107 ( 0.019685) 118 S 483 1.962000 0.163020 ( 0.137977) 118 S 484 0.444600 0.185545 ( 0.478148) 118 S 485 0.122000 0.073744 ( 0.501240) 119 S 486 0.122000 0.147123 ( 1.000000) 120 P 487 0.727000 0.956881 ( 1.000000) H 121 S 488 13.010000 0.096107 ( 0.019685) 121 S 489 1.962000 0.163020 ( 0.137977) 121 S 490 0.444600 0.185545 ( 0.478148) 121 S 491 0.122000 0.073744 ( 0.501240) 122 S 492 0.122000 0.147123 ( 1.000000) 123 P 493 0.727000 0.956881 ( 1.000000) H 124 S 494 13.010000 0.096107 ( 0.019685) 124 S 495 1.962000 0.163020 ( 0.137977) 124 S 496 0.444600 0.185545 ( 0.478148) 124 S 497 0.122000 0.073744 ( 0.501240) 125 S 498 0.122000 0.147123 ( 1.000000) 126 P 499 0.727000 0.956881 ( 1.000000) H 127 S 500 13.010000 0.096107 ( 0.019685) 127 S 501 1.962000 0.163020 ( 0.137977) 127 S 502 0.444600 0.185545 ( 0.478148) 127 S 503 0.122000 0.073744 ( 0.501240) 128 S 504 0.122000 0.147123 ( 1.000000) 129 P 505 0.727000 0.956881 ( 1.000000) H 130 S 506 13.010000 0.096107 ( 0.019685) 130 S 507 1.962000 0.163020 ( 0.137977) 130 S 508 0.444600 0.185545 ( 0.478148) 130 S 509 0.122000 0.073744 ( 0.501240) 131 S 510 0.122000 0.147123 ( 1.000000) 132 P 511 0.727000 0.956881 ( 1.000000) H 133 S 512 13.010000 0.096107 ( 0.019685) 133 S 513 1.962000 0.163020 ( 0.137977) 133 S 514 0.444600 0.185545 ( 0.478148) 133 S 515 0.122000 0.073744 ( 0.501240) 134 S 516 0.122000 0.147123 ( 1.000000) 135 P 517 0.727000 0.956881 ( 1.000000) H 136 S 518 13.010000 0.096107 ( 0.019685) 136 S 519 1.962000 0.163020 ( 0.137977) 136 S 520 0.444600 0.185545 ( 0.478148) 136 S 521 0.122000 0.073744 ( 0.501240) 137 S 522 0.122000 0.147123 ( 1.000000) 138 P 523 0.727000 0.956881 ( 1.000000) H 139 S 524 13.010000 0.096107 ( 0.019685) 139 S 525 1.962000 0.163020 ( 0.137977) 139 S 526 0.444600 0.185545 ( 0.478148) 139 S 527 0.122000 0.073744 ( 0.501240) 140 S 528 0.122000 0.147123 ( 1.000000) 141 P 529 0.727000 0.956881 ( 1.000000) H 142 S 530 13.010000 0.096107 ( 0.019685) 142 S 531 1.962000 0.163020 ( 0.137977) 142 S 532 0.444600 0.185545 ( 0.478148) 142 S 533 0.122000 0.073744 ( 0.501240) 143 S 534 0.122000 0.147123 ( 1.000000) 144 P 535 0.727000 0.956881 ( 1.000000) H 145 S 536 13.010000 0.096107 ( 0.019685) 145 S 537 1.962000 0.163020 ( 0.137977) 145 S 538 0.444600 0.185545 ( 0.478148) 145 S 539 0.122000 0.073744 ( 0.501240) 146 S 540 0.122000 0.147123 ( 1.000000) 147 P 541 0.727000 0.956881 ( 1.000000)
The basis set above is taken from your output.
The dump of the same section in my outputs is different:
*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 1 SHELL 4 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 2 SHELL 7 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 2 SHELL 8 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 2 SHELL 10 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 3 SHELL 13 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 3 SHELL 14 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 3 SHELL 16 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 4 SHELL 19 TYPE S HAS NORMALIZATION 0.99945345
*** WARNING! ATOM 4 SHELL 20 TYPE S HAS NORMALIZATION 1.99339932
*** WARNING! ATOM 4 SHELL 22 TYPE P HAS NORMALIZATION 1.47563007
*** WARNING! ATOM 5 SHELL 25 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 5 SHELL 26 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 5 SHELL 28 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 6 SHELL 31 TYPE S HAS NORMALIZATION 0.99945345
*** WARNING! ATOM 6 SHELL 32 TYPE S HAS NORMALIZATION 1.99339932
*** WARNING! ATOM 6 SHELL 34 TYPE P HAS NORMALIZATION 1.47563007
*** WARNING! ATOM 7 SHELL 37 TYPE S HAS NORMALIZATION 0.99945345
*** WARNING! ATOM 7 SHELL 38 TYPE S HAS NORMALIZATION 1.99339932
*** WARNING! ATOM 7 SHELL 40 TYPE P HAS NORMALIZATION 1.47563007
*** WARNING! ATOM 8 SHELL 43 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 8 SHELL 44 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 8 SHELL 46 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 9 SHELL 49 TYPE S HAS NORMALIZATION 0.99945345
*** WARNING! ATOM 9 SHELL 50 TYPE S HAS NORMALIZATION 1.99339932
*** WARNING! ATOM 9 SHELL 52 TYPE P HAS NORMALIZATION 1.47563007
*** WARNING! ATOM 10 SHELL 55 TYPE S HAS NORMALIZATION 0.99945345
*** WARNING! ATOM 10 SHELL 56 TYPE S HAS NORMALIZATION 1.99339932
*** WARNING! ATOM 10 SHELL 58 TYPE P HAS NORMALIZATION 1.47563007
*** WARNING! ATOM 11 SHELL 61 TYPE S HAS NORMALIZATION 0.99950133
*** WARNING! ATOM 11 SHELL 62 TYPE S HAS NORMALIZATION 1.96527132
*** WARNING! ATOM 11 SHELL 64 TYPE P HAS NORMALIZATION 1.45704510
*** WARNING! ATOM 12 SHELL 67 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 12 SHELL 68 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 12 SHELL 70 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 13 SHELL 73 TYPE S HAS NORMALIZATION 0.99945345
*** WARNING! ATOM 13 SHELL 74 TYPE S HAS NORMALIZATION 1.99339932
*** WARNING! ATOM 13 SHELL 76 TYPE P HAS NORMALIZATION 1.47563007
*** WARNING! ATOM 14 SHELL 79 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 14 SHELL 80 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 14 SHELL 82 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 15 SHELL 85 TYPE S HAS NORMALIZATION 0.99945345
*** WARNING! ATOM 15 SHELL 86 TYPE S HAS NORMALIZATION 1.99339932
*** WARNING! ATOM 15 SHELL 88 TYPE P HAS NORMALIZATION 1.47563007
*** WARNING! ATOM 16 SHELL 91 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 16 SHELL 92 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 16 SHELL 94 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 17 SHELL 97 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 17 SHELL 98 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 17 SHELL 100 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 18 SHELL 103 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 18 SHELL 104 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 18 SHELL 106 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 19 SHELL 109 TYPE S HAS NORMALIZATION 0.99950133
*** WARNING! ATOM 19 SHELL 110 TYPE S HAS NORMALIZATION 1.96527132
*** WARNING! ATOM 19 SHELL 112 TYPE P HAS NORMALIZATION 1.45704510
*** WARNING! ATOM 20 SHELL 115 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 21 SHELL 118 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 22 SHELL 121 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 23 SHELL 124 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 24 SHELL 127 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 25 SHELL 130 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 26 SHELL 133 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 27 SHELL 136 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 28 SHELL 139 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 29 SHELL 142 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 30 SHELL 145 TYPE S HAS NORMALIZATION 1.70173870
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
C
1 S 1 6665.000000 0.363584 ( 0.000692)
1 S 2 1000.000000 0.674986 ( 0.005329)
1 S 3 228.000000 1.131620 ( 0.027077)
1 S 4 64.710000 1.653009 ( 0.101718)
1 S 5 21.060000 1.923821 ( 0.274740)
1 S 6 7.495000 1.447278 ( 0.448564)
1 S 7 2.797000 0.439163 ( 0.285074)
1 S 8 0.521500 0.006646 ( 0.015204)
2 S 9 6665.000000 -0.154180 ( -0.000146)
2 S 10 1000.000000 -0.293785 ( -0.001154)
2 S 11 228.000000 -0.480896 ( -0.005725)
2 S 12 64.710000 -0.761434 ( -0.023312)
2 S 13 21.060000 -0.900104 ( -0.063955)
2 S 14 7.495000 -0.972611 ( -0.149981)
2 S 15 2.797000 -0.394042 ( -0.127262)
2 S 16 0.521500 0.478394 ( 0.544529)
3 S 17 0.159600 0.179964 ( 1.000000)
4 P 18 9.439000 1.343737 ( 0.038109)
4 P 19 2.002000 1.063168 ( 0.209480)
4 P 20 0.545600 0.508232 ( 0.508557)
5 P 21 0.151700 0.134950 ( 1.000000)
6 D 22 0.550000 0.578155 ( 1.000000)
C
7 S 23 6665.000000 0.363584 ( 0.000692)
7 S 24 1000.000000 0.674986 ( 0.005329)
7 S 25 228.000000 1.131620 ( 0.027077)
7 S 26 64.710000 1.653009 ( 0.101718)
7 S 27 21.060000 1.923821 ( 0.274740)
7 S 28 7.495000 1.447278 ( 0.448564)
7 S 29 2.797000 0.439163 ( 0.285074)
7 S 30 0.521500 0.006646 ( 0.015204)
8 S 31 6665.000000 -0.154180 ( -0.000146)
8 S 32 1000.000000 -0.293785 ( -0.001154)
8 S 33 228.000000 -0.480896 ( -0.005725)
8 S 34 64.710000 -0.761434 ( -0.023312)
8 S 35 21.060000 -0.900104 ( -0.063955)
8 S 36 7.495000 -0.972611 ( -0.149981)
8 S 37 2.797000 -0.394042 ( -0.127262)
8 S 38 0.521500 0.478394 ( 0.544529)
9 S 39 0.159600 0.179964 ( 1.000000)
10 P 40 9.439000 1.343737 ( 0.038109)
10 P 41 2.002000 1.063168 ( 0.209480)
10 P 42 0.545600 0.508232 ( 0.508557)
11 P 43 0.151700 0.134950 ( 1.000000)
12 D 44 0.550000 0.578155 ( 1.000000)
C
13 S 45 6665.000000 0.363584 ( 0.000692)
13 S 46 1000.000000 0.674986 ( 0.005329)
13 S 47 228.000000 1.131620 ( 0.027077)
13 S 48 64.710000 1.653009 ( 0.101718)
13 S 49 21.060000 1.923821 ( 0.274740)
13 S 50 7.495000 1.447278 ( 0.448564)
13 S 51 2.797000 0.439163 ( 0.285074)
13 S 52 0.521500 0.006646 ( 0.015204)
14 S 53 6665.000000 -0.154180 ( -0.000146)
14 S 54 1000.000000 -0.293785 ( -0.001154)
14 S 55 228.000000 -0.480896 ( -0.005725)
14 S 56 64.710000 -0.761434 ( -0.023312)
14 S 57 21.060000 -0.900104 ( -0.063955)
14 S 58 7.495000 -0.972611 ( -0.149981)
14 S 59 2.797000 -0.394042 ( -0.127262)
14 S 60 0.521500 0.478394 ( 0.544529)
15 S 61 0.159600 0.179964 ( 1.000000)
16 P 62 9.439000 1.343737 ( 0.038109)
16 P 63 2.002000 1.063168 ( 0.209480)
16 P 64 0.545600 0.508232 ( 0.508557)
17 P 65 0.151700 0.134950 ( 1.000000)
18 D 66 0.550000 0.578155 ( 1.000000)
N
19 S 67 9046.000000 0.462501 ( 0.000700)
19 S 68 1357.000000 0.858254 ( 0.005389)
19 S 69 309.300000 1.439804 ( 0.027406)
19 S 70 87.730000 2.107380 ( 0.103207)
19 S 71 28.560000 2.452811 ( 0.278723)
19 S 72 10.210000 1.824917 ( 0.448540)
19 S 73 3.838000 0.543460 ( 0.278238)
19 S 74 0.746600 0.008834 ( 0.015440)
20 S 75 9046.000000 -0.201622 ( -0.000153)
20 S 76 1357.000000 -0.383713 ( -0.001208)
20 S 77 309.300000 -0.627858 ( -0.005992)
20 S 78 87.730000 -0.999565 ( -0.024544)
20 S 79 28.560000 -1.184031 ( -0.067459)
20 S 80 10.210000 -1.282759 ( -0.158078)
20 S 81 3.838000 -0.474614 ( -0.121831)
20 S 82 0.746600 0.626463 ( 0.549003)
21 S 83 0.224800 0.232679 ( 1.000000)
22 P 84 13.550000 2.182837 ( 0.039919)
22 P 85 2.917000 1.741350 ( 0.217169)
22 P 86 0.797300 0.808698 ( 0.510319)
23 P 87 0.218500 0.212939 ( 1.000000)
24 D 88 0.817000 1.155575 ( 1.000000)
C
25 S 89 6665.000000 0.363584 ( 0.000692)
25 S 90 1000.000000 0.674986 ( 0.005329)
25 S 91 228.000000 1.131620 ( 0.027077)
25 S 92 64.710000 1.653009 ( 0.101718)
25 S 93 21.060000 1.923821 ( 0.274740)
25 S 94 7.495000 1.447278 ( 0.448564)
25 S 95 2.797000 0.439163 ( 0.285074)
25 S 96 0.521500 0.006646 ( 0.015204)
26 S 97 6665.000000 -0.154180 ( -0.000146)
26 S 98 1000.000000 -0.293785 ( -0.001154)
26 S 99 228.000000 -0.480896 ( -0.005725)
26 S 100 64.710000 -0.761434 ( -0.023312)
26 S 101 21.060000 -0.900104 ( -0.063955)
26 S 102 7.495000 -0.972611 ( -0.149981)
26 S 103 2.797000 -0.394042 ( -0.127262)
26 S 104 0.521500 0.478394 ( 0.544529)
27 S 105 0.159600 0.179964 ( 1.000000)
28 P 106 9.439000 1.343737 ( 0.038109)
28 P 107 2.002000 1.063168 ( 0.209480)
28 P 108 0.545600 0.508232 ( 0.508557)
29 P 109 0.151700 0.134950 ( 1.000000)
30 D 110 0.550000 0.578155 ( 1.000000)
N
31 S 111 9046.000000 0.462501 ( 0.000700)
31 S 112 1357.000000 0.858254 ( 0.005389)
31 S 113 309.300000 1.439804 ( 0.027406)
31 S 114 87.730000 2.107380 ( 0.103207)
31 S 115 28.560000 2.452811 ( 0.278723)
31 S 116 10.210000 1.824917 ( 0.448540)
31 S 117 3.838000 0.543460 ( 0.278238)
31 S 118 0.746600 0.008834 ( 0.015440)
32 S 119 9046.000000 -0.201622 ( -0.000153)
32 S 120 1357.000000 -0.383713 ( -0.001208)
32 S 121 309.300000 -0.627858 ( -0.005992)
32 S 122 87.730000 -0.999565 ( -0.024544)
32 S 123 28.560000 -1.184031 ( -0.067459)
32 S 124 10.210000 -1.282759 ( -0.158078)
32 S 125 3.838000 -0.474614 ( -0.121831)
32 S 126 0.746600 0.626463 ( 0.549003)
33 S 127 0.224800 0.232679 ( 1.000000)
34 P 128 13.550000 2.182837 ( 0.039919)
34 P 129 2.917000 1.741350 ( 0.217169)
34 P 130 0.797300 0.808698 ( 0.510319)
35 P 131 0.218500 0.212939 ( 1.000000)
36 D 132 0.817000 1.155575 ( 1.000000)
N
37 S 133 9046.000000 0.462501 ( 0.000700)
37 S 134 1357.000000 0.858254 ( 0.005389)
37 S 135 309.300000 1.439804 ( 0.027406)
37 S 136 87.730000 2.107380 ( 0.103207)
37 S 137 28.560000 2.452811 ( 0.278723)
37 S 138 10.210000 1.824917 ( 0.448540)
37 S 139 3.838000 0.543460 ( 0.278238)
37 S 140 0.746600 0.008834 ( 0.015440)
38 S 141 9046.000000 -0.201622 ( -0.000153)
38 S 142 1357.000000 -0.383713 ( -0.001208)
38 S 143 309.300000 -0.627858 ( -0.005992)
38 S 144 87.730000 -0.999565 ( -0.024544)
38 S 145 28.560000 -1.184031 ( -0.067459)
38 S 146 10.210000 -1.282759 ( -0.158078)
38 S 147 3.838000 -0.474614 ( -0.121831)
38 S 148 0.746600 0.626463 ( 0.549003)
39 S 149 0.224800 0.232679 ( 1.000000)
40 P 150 13.550000 2.182837 ( 0.039919)
40 P 151 2.917000 1.741350 ( 0.217169)
40 P 152 0.797300 0.808698 ( 0.510319)
41 P 153 0.218500 0.212939 ( 1.000000)
42 D 154 0.817000 1.155575 ( 1.000000)
C
43 S 155 6665.000000 0.363584 ( 0.000692)
43 S 156 1000.000000 0.674986 ( 0.005329)
43 S 157 228.000000 1.131620 ( 0.027077)
43 S 158 64.710000 1.653009 ( 0.101718)
43 S 159 21.060000 1.923821 ( 0.274740)
43 S 160 7.495000 1.447278 ( 0.448564)
43 S 161 2.797000 0.439163 ( 0.285074)
43 S 162 0.521500 0.006646 ( 0.015204)
44 S 163 6665.000000 -0.154180 ( -0.000146)
44 S 164 1000.000000 -0.293785 ( -0.001154)
44 S 165 228.000000 -0.480896 ( -0.005725)
44 S 166 64.710000 -0.761434 ( -0.023312)
44 S 167 21.060000 -0.900104 ( -0.063955)
44 S 168 7.495000 -0.972611 ( -0.149981)
44 S 169 2.797000 -0.394042 ( -0.127262)
44 S 170 0.521500 0.478394 ( 0.544529)
45 S 171 0.159600 0.179964 ( 1.000000)
46 P 172 9.439000 1.343737 ( 0.038109)
46 P 173 2.002000 1.063168 ( 0.209480)
46 P 174 0.545600 0.508232 ( 0.508557)
47 P 175 0.151700 0.134950 ( 1.000000)
48 D 176 0.550000 0.578155 ( 1.000000)
N
49 S 177 9046.000000 0.462501 ( 0.000700)
49 S 178 1357.000000 0.858254 ( 0.005389)
49 S 179 309.300000 1.439804 ( 0.027406)
49 S 180 87.730000 2.107380 ( 0.103207)
49 S 181 28.560000 2.452811 ( 0.278723)
49 S 182 10.210000 1.824917 ( 0.448540)
49 S 183 3.838000 0.543460 ( 0.278238)
49 S 184 0.746600 0.008834 ( 0.015440)
50 S 185 9046.000000 -0.201622 ( -0.000153)
50 S 186 1357.000000 -0.383713 ( -0.001208)
50 S 187 309.300000 -0.627858 ( -0.005992)
50 S 188 87.730000 -0.999565 ( -0.024544)
50 S 189 28.560000 -1.184031 ( -0.067459)
50 S 190 10.210000 -1.282759 ( -0.158078)
50 S 191 3.838000 -0.474614 ( -0.121831)
50 S 192 0.746600 0.626463 ( 0.549003)
51 S 193 0.224800 0.232679 ( 1.000000)
52 P 194 13.550000 2.182837 ( 0.039919)
52 P 195 2.917000 1.741350 ( 0.217169)
52 P 196 0.797300 0.808698 ( 0.510319)
53 P 197 0.218500 0.212939 ( 1.000000)
54 D 198 0.817000 1.155575 ( 1.000000)
N
55 S 199 9046.000000 0.462501 ( 0.000700)
55 S 200 1357.000000 0.858254 ( 0.005389)
55 S 201 309.300000 1.439804 ( 0.027406)
55 S 202 87.730000 2.107380 ( 0.103207)
55 S 203 28.560000 2.452811 ( 0.278723)
55 S 204 10.210000 1.824917 ( 0.448540)
55 S 205 3.838000 0.543460 ( 0.278238)
55 S 206 0.746600 0.008834 ( 0.015440)
56 S 207 9046.000000 -0.201622 ( -0.000153)
56 S 208 1357.000000 -0.383713 ( -0.001208)
56 S 209 309.300000 -0.627858 ( -0.005992)
56 S 210 87.730000 -0.999565 ( -0.024544)
56 S 211 28.560000 -1.184031 ( -0.067459)
56 S 212 10.210000 -1.282759 ( -0.158078)
56 S 213 3.838000 -0.474614 ( -0.121831)
56 S 214 0.746600 0.626463 ( 0.549003)
57 S 215 0.224800 0.232679 ( 1.000000)
58 P 216 13.550000 2.182837 ( 0.039919)
58 P 217 2.917000 1.741350 ( 0.217169)
58 P 218 0.797300 0.808698 ( 0.510319)
59 P 219 0.218500 0.212939 ( 1.000000)
60 D 220 0.817000 1.155575 ( 1.000000)
O
61 S 221 11720.000000 0.569702 ( 0.000710)
61 S 222 1759.000000 1.058352 ( 0.005470)
61 S 223 400.800000 1.776281 ( 0.027837)
61 S 224 113.700000 2.599412 ( 0.104800)
61 S 225 37.030000 3.026846 ( 0.283062)
61 S 226 13.270000 2.222394 ( 0.448719)
61 S 227 5.025000 0.647795 ( 0.270952)
61 S 228 1.013000 0.011119 ( 0.015458)
62 S 229 11720.000000 -0.252434 ( -0.000160)
62 S 230 1759.000000 -0.480491 ( -0.001263)
62 S 231 400.800000 -0.786300 ( -0.006267)
62 S 232 113.700000 -1.254170 ( -0.025716)
62 S 233 37.030000 -1.491218 ( -0.070924)
62 S 234 13.270000 -1.610832 ( -0.165411)
62 S 235 5.025000 -0.549798 ( -0.116955)
62 S 236 1.013000 0.788282 ( 0.557368)
63 S 237 0.302300 0.290562 ( 1.000000)
64 P 238 17.700000 3.243619 ( 0.043018)
64 P 239 3.854000 2.567280 ( 0.228913)
64 P 240 1.046000 1.117669 ( 0.508728)
65 P 241 0.275300 0.284248 ( 1.000000)
66 D 242 1.185000 2.215218 ( 1.000000)
C
67 S 243 6665.000000 0.363584 ( 0.000692)
67 S 244 1000.000000 0.674986 ( 0.005329)
67 S 245 228.000000 1.131620 ( 0.027077)
67 S 246 64.710000 1.653009 ( 0.101718)
67 S 247 21.060000 1.923821 ( 0.274740)
67 S 248 7.495000 1.447278 ( 0.448564)
67 S 249 2.797000 0.439163 ( 0.285074)
67 S 250 0.521500 0.006646 ( 0.015204)
68 S 251 6665.000000 -0.154180 ( -0.000146)
68 S 252 1000.000000 -0.293785 ( -0.001154)
68 S 253 228.000000 -0.480896 ( -0.005725)
68 S 254 64.710000 -0.761434 ( -0.023312)
68 S 255 21.060000 -0.900104 ( -0.063955)
68 S 256 7.495000 -0.972611 ( -0.149981)
68 S 257 2.797000 -0.394042 ( -0.127262)
68 S 258 0.521500 0.478394 ( 0.544529)
69 S 259 0.159600 0.179964 ( 1.000000)
70 P 260 9.439000 1.343737 ( 0.038109)
70 P 261 2.002000 1.063168 ( 0.209480)
70 P 262 0.545600 0.508232 ( 0.508557)
71 P 263 0.151700 0.134950 ( 1.000000)
72 D 264 0.550000 0.578155 ( 1.000000)
N
73 S 265 9046.000000 0.462501 ( 0.000700)
73 S 266 1357.000000 0.858254 ( 0.005389)
73 S 267 309.300000 1.439804 ( 0.027406)
73 S 268 87.730000 2.107380 ( 0.103207)
73 S 269 28.560000 2.452811 ( 0.278723)
73 S 270 10.210000 1.824917 ( 0.448540)
73 S 271 3.838000 0.543460 ( 0.278238)
73 S 272 0.746600 0.008834 ( 0.015440)
74 S 273 9046.000000 -0.201622 ( -0.000153)
74 S 274 1357.000000 -0.383713 ( -0.001208)
74 S 275 309.300000 -0.627858 ( -0.005992)
74 S 276 87.730000 -0.999565 ( -0.024544)
74 S 277 28.560000 -1.184031 ( -0.067459)
74 S 278 10.210000 -1.282759 ( -0.158078)
74 S 279 3.838000 -0.474614 ( -0.121831)
74 S 280 0.746600 0.626463 ( 0.549003)
75 S 281 0.224800 0.232679 ( 1.000000)
76 P 282 13.550000 2.182837 ( 0.039919)
76 P 283 2.917000 1.741350 ( 0.217169)
76 P 284 0.797300 0.808698 ( 0.510319)
77 P 285 0.218500 0.212939 ( 1.000000)
78 D 286 0.817000 1.155575 ( 1.000000)
C
79 S 287 6665.000000 0.363584 ( 0.000692)
79 S 288 1000.000000 0.674986 ( 0.005329)
79 S 289 228.000000 1.131620 ( 0.027077)
79 S 290 64.710000 1.653009 ( 0.101718)
79 S 291 21.060000 1.923821 ( 0.274740)
79 S 292 7.495000 1.447278 ( 0.448564)
79 S 293 2.797000 0.439163 ( 0.285074)
79 S 294 0.521500 0.006646 ( 0.015204)
80 S 295 6665.000000 -0.154180 ( -0.000146)
80 S 296 1000.000000 -0.293785 ( -0.001154)
80 S 297 228.000000 -0.480896 ( -0.005725)
80 S 298 64.710000 -0.761434 ( -0.023312)
80 S 299 21.060000 -0.900104 ( -0.063955)
80 S 300 7.495000 -0.972611 ( -0.149981)
80 S 301 2.797000 -0.394042 ( -0.127262)
80 S 302 0.521500 0.478394 ( 0.544529)
81 S 303 0.159600 0.179964 ( 1.000000)
82 P 304 9.439000 1.343737 ( 0.038109)
82 P 305 2.002000 1.063168 ( 0.209480)
82 P 306 0.545600 0.508232 ( 0.508557)
83 P 307 0.151700 0.134950 ( 1.000000)
84 D 308 0.550000 0.578155 ( 1.000000)
N
85 S 309 9046.000000 0.462501 ( 0.000700)
85 S 310 1357.000000 0.858254 ( 0.005389)
85 S 311 309.300000 1.439804 ( 0.027406)
85 S 312 87.730000 2.107380 ( 0.103207)
85 S 313 28.560000 2.452811 ( 0.278723)
85 S 314 10.210000 1.824917 ( 0.448540)
85 S 315 3.838000 0.543460 ( 0.278238)
85 S 316 0.746600 0.008834 ( 0.015440)
86 S 317 9046.000000 -0.201622 ( -0.000153)
86 S 318 1357.000000 -0.383713 ( -0.001208)
86 S 319 309.300000 -0.627858 ( -0.005992)
86 S 320 87.730000 -0.999565 ( -0.024544)
86 S 321 28.560000 -1.184031 ( -0.067459)
86 S 322 10.210000 -1.282759 ( -0.158078)
86 S 323 3.838000 -0.474614 ( -0.121831)
86 S 324 0.746600 0.626463 ( 0.549003)
87 S 325 0.224800 0.232679 ( 1.000000)
88 P 326 13.550000 2.182837 ( 0.039919)
88 P 327 2.917000 1.741350 ( 0.217169)
88 P 328 0.797300 0.808698 ( 0.510319)
89 P 329 0.218500 0.212939 ( 1.000000)
90 D 330 0.817000 1.155575 ( 1.000000)
C
91 S 331 6665.000000 0.363584 ( 0.000692)
91 S 332 1000.000000 0.674986 ( 0.005329)
91 S 333 228.000000 1.131620 ( 0.027077)
91 S 334 64.710000 1.653009 ( 0.101718)
91 S 335 21.060000 1.923821 ( 0.274740)
91 S 336 7.495000 1.447278 ( 0.448564)
91 S 337 2.797000 0.439163 ( 0.285074)
91 S 338 0.521500 0.006646 ( 0.015204)
92 S 339 6665.000000 -0.154180 ( -0.000146)
92 S 340 1000.000000 -0.293785 ( -0.001154)
92 S 341 228.000000 -0.480896 ( -0.005725)
92 S 342 64.710000 -0.761434 ( -0.023312)
92 S 343 21.060000 -0.900104 ( -0.063955)
92 S 344 7.495000 -0.972611 ( -0.149981)
92 S 345 2.797000 -0.394042 ( -0.127262)
92 S 346 0.521500 0.478394 ( 0.544529)
93 S 347 0.159600 0.179964 ( 1.000000)
94 P 348 9.439000 1.343737 ( 0.038109)
94 P 349 2.002000 1.063168 ( 0.209480)
94 P 350 0.545600 0.508232 ( 0.508557)
95 P 351 0.151700 0.134950 ( 1.000000)
96 D 352 0.550000 0.578155 ( 1.000000)
C
97 S 353 6665.000000 0.363584 ( 0.000692)
97 S 354 1000.000000 0.674986 ( 0.005329)
97 S 355 228.000000 1.131620 ( 0.027077)
97 S 356 64.710000 1.653009 ( 0.101718)
97 S 357 21.060000 1.923821 ( 0.274740)
97 S 358 7.495000 1.447278 ( 0.448564)
97 S 359 2.797000 0.439163 ( 0.285074)
97 S 360 0.521500 0.006646 ( 0.015204)
98 S 361 6665.000000 -0.154180 ( -0.000146)
98 S 362 1000.000000 -0.293785 ( -0.001154)
98 S 363 228.000000 -0.480896 ( -0.005725)
98 S 364 64.710000 -0.761434 ( -0.023312)
98 S 365 21.060000 -0.900104 ( -0.063955)
98 S 366 7.495000 -0.972611 ( -0.149981)
98 S 367 2.797000 -0.394042 ( -0.127262)
98 S 368 0.521500 0.478394 ( 0.544529)
99 S 369 0.159600 0.179964 ( 1.000000)
100 P 370 9.439000 1.343737 ( 0.038109)
100 P 371 2.002000 1.063168 ( 0.209480)
100 P 372 0.545600 0.508232 ( 0.508557)
101 P 373 0.151700 0.134950 ( 1.000000)
102 D 374 0.550000 0.578155 ( 1.000000)
C
103 S 375 6665.000000 0.363584 ( 0.000692)
103 S 376 1000.000000 0.674986 ( 0.005329)
103 S 377 228.000000 1.131620 ( 0.027077)
103 S 378 64.710000 1.653009 ( 0.101718)
103 S 379 21.060000 1.923821 ( 0.274740)
103 S 380 7.495000 1.447278 ( 0.448564)
103 S 381 2.797000 0.439163 ( 0.285074)
103 S 382 0.521500 0.006646 ( 0.015204)
104 S 383 6665.000000 -0.154180 ( -0.000146)
104 S 384 1000.000000 -0.293785 ( -0.001154)
104 S 385 228.000000 -0.480896 ( -0.005725)
104 S 386 64.710000 -0.761434 ( -0.023312)
104 S 387 21.060000 -0.900104 ( -0.063955)
104 S 388 7.495000 -0.972611 ( -0.149981)
104 S 389 2.797000 -0.394042 ( -0.127262)
104 S 390 0.521500 0.478394 ( 0.544529)
105 S 391 0.159600 0.179964 ( 1.000000)
106 P 392 9.439000 1.343737 ( 0.038109)
106 P 393 2.002000 1.063168 ( 0.209480)
106 P 394 0.545600 0.508232 ( 0.508557)
107 P 395 0.151700 0.134950 ( 1.000000)
108 D 396 0.550000 0.578155 ( 1.000000)
O
109 S 397 11720.000000 0.569702 ( 0.000710)
109 S 398 1759.000000 1.058352 ( 0.005470)
109 S 399 400.800000 1.776281 ( 0.027837)
109 S 400 113.700000 2.599412 ( 0.104800)
109 S 401 37.030000 3.026846 ( 0.283062)
109 S 402 13.270000 2.222394 ( 0.448719)
109 S 403 5.025000 0.647795 ( 0.270952)
109 S 404 1.013000 0.011119 ( 0.015458)
110 S 405 11720.000000 -0.252434 ( -0.000160)
110 S 406 1759.000000 -0.480491 ( -0.001263)
110 S 407 400.800000 -0.786300 ( -0.006267)
110 S 408 113.700000 -1.254170 ( -0.025716)
110 S 409 37.030000 -1.491218 ( -0.070924)
110 S 410 13.270000 -1.610832 ( -0.165411)
110 S 411 5.025000 -0.549798 ( -0.116955)
110 S 412 1.013000 0.788282 ( 0.557368)
111 S 413 0.302300 0.290562 ( 1.000000)
112 P 414 17.700000 3.243619 ( 0.043018)
112 P 415 3.854000 2.567280 ( 0.228913)
112 P 416 1.046000 1.117669 ( 0.508728)
113 P 417 0.275300 0.284248 ( 1.000000)
114 D 418 1.185000 2.215218 ( 1.000000)
H
115 S 419 13.010000 0.163548 ( 0.019685)
115 S 420 1.962000 0.277418 ( 0.137977)
115 S 421 0.444600 0.315749 ( 0.478148)
116 S 422 0.122000 0.147123 ( 1.000000)
117 P 423 0.727000 0.956881 ( 1.000000)
H
118 S 424 13.010000 0.163548 ( 0.019685)
118 S 425 1.962000 0.277418 ( 0.137977)
118 S 426 0.444600 0.315749 ( 0.478148)
119 S 427 0.122000 0.147123 ( 1.000000)
120 P 428 0.727000 0.956881 ( 1.000000)
H
121 S 429 13.010000 0.163548 ( 0.019685)
121 S 430 1.962000 0.277418 ( 0.137977)
121 S 431 0.444600 0.315749 ( 0.478148)
122 S 432 0.122000 0.147123 ( 1.000000)
123 P 433 0.727000 0.956881 ( 1.000000)
H
124 S 434 13.010000 0.163548 ( 0.019685)
124 S 435 1.962000 0.277418 ( 0.137977)
124 S 436 0.444600 0.315749 ( 0.478148)
125 S 437 0.122000 0.147123 ( 1.000000)
126 P 438 0.727000 0.956881 ( 1.000000)
H
127 S 439 13.010000 0.163548 ( 0.019685)
127 S 440 1.962000 0.277418 ( 0.137977)
127 S 441 0.444600 0.315749 ( 0.478148)
128 S 442 0.122000 0.147123 ( 1.000000)
129 P 443 0.727000 0.956881 ( 1.000000)
H
130 S 444 13.010000 0.163548 ( 0.019685)
130 S 445 1.962000 0.277418 ( 0.137977)
130 S 446 0.444600 0.315749 ( 0.478148)
131 S 447 0.122000 0.147123 ( 1.000000)
132 P 448 0.727000 0.956881 ( 1.000000)
H
133 S 449 13.010000 0.163548 ( 0.019685)
133 S 450 1.962000 0.277418 ( 0.137977)
133 S 451 0.444600 0.315749 ( 0.478148)
134 S 452 0.122000 0.147123 ( 1.000000)
135 P 453 0.727000 0.956881 ( 1.000000)
H
136 S 454 13.010000 0.163548 ( 0.019685)
136 S 455 1.962000 0.277418 ( 0.137977)
136 S 456 0.444600 0.315749 ( 0.478148)
137 S 457 0.122000 0.147123 ( 1.000000)
138 P 458 0.727000 0.956881 ( 1.000000)
H
139 S 459 13.010000 0.163548 ( 0.019685)
139 S 460 1.962000 0.277418 ( 0.137977)
139 S 461 0.444600 0.315749 ( 0.478148)
140 S 462 0.122000 0.147123 ( 1.000000)
141 P 463 0.727000 0.956881 ( 1.000000)
H
142 S 464 13.010000 0.163548 ( 0.019685)
142 S 465 1.962000 0.277418 ( 0.137977)
142 S 466 0.444600 0.315749 ( 0.478148)
143 S 467 0.122000 0.147123 ( 1.000000)
144 P 468 0.727000 0.956881 ( 1.000000)
H
145 S 469 13.010000 0.163548 ( 0.019685)
145 S 470 1.962000 0.277418 ( 0.137977)
145 S 471 0.444600 0.315749 ( 0.478148)
146 S 472 0.122000 0.147123 ( 1.000000)
147 P 473 0.727000 0.956881 ( 1.000000)
Could you please post here your basis set definition file?
The basis set I used was taken from EMSL several years ago
requesting GAMESS (US) basis set format with no additional
options. What was the source of yours?
Kind regards,
Alex Granovsky
On Wed May 29 '13 10:37am, lello wrote
--------------------------------------
>Hi,
>the file that you call firstcas_strange.out is the output I sent you,
>and you are saying that the file firstcas_ok.out is what you get as
>output from my input? Is that correct?
>In this case that's really strange.
>I have run the calculation once again and I
>can reproduce exactly my numbers with the input I gave you.
>I am attaching the input once again.
>
>
>
>
>On Wed May 29 '13 1:53am, Alex Granovsky wrote
>----------------------------------------------
>>Hello,
>>sorry I cannot reproduce your output file with the input file
>>you have sent. I'm attaching an archive with two files, the first
>>one is copy-paste from your sample output, the second one contains
>>the results I have obtained on my computer. Note the difference in
>>the final MCSCF energies.
>>Could you please double-check if you attached the correct input?
>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>On Tue May 28 '13 8:17pm, lello wrote
>>-------------------------------------
>>>Hello,
>>>I am attaching my full input.
>>>If I remember correctly, the starting orbitals were obtained from
>>>a previous MCSCF calculation without solvent, and the guess of
>>>that MCSCF was taken from a ROHF calculation.
>>>
>>>
>>>
>>>On Tue May 28 '13 5:39pm, Alex Granovsky wrote
>>>----------------------------------------------
>>>>Hello,
>>>>sorry I cannot reproduce your calculations. The self-consistent
>>>>PCM reaction field at the first geometry dramatically differs
>>>>between what I see in your output and the results of my calculations.
>>>>Evidently in this case PCM is very sensitive to starting orbitals.
>>>>This sensitivity could explain the problems you faced.
>>>>Could you please attach the exact input file you used and provide
>>>>a brief description on how orbitals was generated?
>>>>By the way, with the orbitals I use geometry optimization behaves
>>>>quite logical. It converges to CI point and then oscillates in its
>>>>vicinity as it should if there is no minimum on the S1 PES.
>>>>Kind regards,
>>>>Alex Granovsky
>>>>
>>>>
>>>>On Sat May 25 '13 10:14pm, lello wrote
>>>>--------------------------------------
>>>>>Just to close my feedback on this point. I used the same input
>>>>>posted on the site but without PCM and the geometry optimization
>>>>>at SA-MCSCF level converged without problems in a about 8 cycles.
>>>>>Lello
>>>>>
>>>>>
>>>>>On Mon May 20 '13 3:14pm, Alex Granovsky wrote
>>>>>----------------------------------------------
>>>>>>Hi,
>>>>>>the problem was not specific to state-averaged calculations,
>>>>>>it was pertained to state-specific MCSCF + PCM gradients as well.
>>>>>>Kind regards,
>>>>>>Alex Granovsky
>>>>>>
>>>>>>
>>>>>>On Mon May 20 '13 2:59pm, lello wrote
>>>>>>-------------------------------------
>>>>>>>Ok thanks, I was running other calculations of the same type
>>>>>>>and I guess I must resubmit the jobs. Just to be sure,
>>>>>>>was it a problem only for state averaged or also for state
>>>>>>>specific calculations?
>>>>>>>Lello
>>>>>>>On Mon May 20 '13 2:25pm, Alex Granovsky wrote
>>>>>>>----------------------------------------------
>>>>>>>>Hello,
>>>>>>>>this problem (a missed factor of 0.5 in gradient contribution)
>>>>>>>>was specific to combination of PCM + MCSCF + gradients only.
>>>>>>>>Kind regards,
>>>>>>>>Alex Granovsky
>>>>>>>>On Mon May 20 '13 2:13pm, lello wrote
>>>>>>>>-------------------------------------
>>>>>>>>>Thanks a lot.
>>>>>>>>>I'll try the new release right away.
>>>>>>>>>Could you please tell me if all SA-MCSCF calculations
>>>>>>>>>were affected by this problem, or if it was specific to this case?
>>>>>>>>>Lello
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>On Mon May 20 '13 1:40pm, Alex Granovsky wrote
>>>>>>>>>----------------------------------------------
>>>>>>>>>>Dear Lello,
>>>>>>>>>>we have fixed the problem. Attached please find a sample input and
>>>>>>>>>>output files. You need to update to the latest Firefly v. 8.0.0 RC
>>>>>>>>>>build # 7697 binaries (I have updated them today).
>>>>>>>>>>Kind regards,
>>>>>>>>>>Alex Granovsky
>>>>>>>>>>On Thu May 16 '13 8:56am, lello wrote
>>>>>>>>>>-------------------------------------
>>>>>>>>>>>Hi,
>>>>>>>>>>>I have attached the input.
>>>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>>On Wed May 15 '13 11:31pm, Alex Granovsky wrote
>>>>>>>>>>>-----------------------------------------------
>>>>>>>>>>>>Hello,
>>>>>>>>>>>>could you please send me your input file?
>>>>>>>>>>>>Kind regards,
>>>>>>>>>>>>Alex Granovsky
>>>>>>>>>>>>
>>>>>>>>>>>>
>>>>>>>>>>>>On Wed May 15 '13 10:55pm, lello wrote
>>>>>>>>>>>>--------------------------------------
>>>>>>>>>>>>>Dear all,
>>>>>>>>>>>>>I am trying to perform a SA-MCSCF geometry optimization
>>>>>>>>>>>>>of the ground state of a system, and I have the following behaviour
>>>>>>>>>>>>>of the energy of the target state:
>>>>>>>>>>>>> NSERCH= 0 ENERGY= -915.9734212 RMS GRAD = 0.0095239
>>>>>>>>>>>>> NSERCH= 1 ENERGY= -915.9501045 RMS GRAD = 0.0196205
>>>>>>>>>>>>> NSERCH= 2 ENERGY= -915.9576756 RMS GRAD = 0.0058206
>>>>>>>>>>>>> NSERCH= 3 ENERGY= -915.9634734 RMS GRAD = 0.0091716
>>>>>>>>>>>>> NSERCH= 4 ENERGY= -915.9626773 RMS GRAD = 0.0056877
>>>>>>>>>>>>> NSERCH= 5 ENERGY= -915.9597202 RMS GRAD = 0.0036023
>>>>>>>>>>>>> NSERCH= 6 ENERGY= -915.9586388 RMS GRAD = 0.0022706
>>>>>>>>>>>>> NSERCH= 7 ENERGY= -915.9581777 RMS GRAD = 0.0020863
>>>>>>>>>>>>> NSERCH= 8 ENERGY= -915.9575078 RMS GRAD = 0.0033306
>>>>>>>>>>>>> NSERCH= 9 ENERGY= -915.9566032 RMS GRAD = 0.0036036
>>>>>>>>>>>>> NSERCH= 10 ENERGY= -915.9559209 RMS GRAD = 0.0035010
>>>>>>>>>>>>>...
>>>>>>>>>>>>>-----
>>>>>>>>>>>>>As you can see the first point is quite low in energy but after that
>>>>>>>>>>>>>the energy increase a lot. I have let the optimization run for more than 100 cycles but the energy is always high and never reaches
>>>>>>>>>>>>>that of the first point.
>>>>>>>>>>>>>I have observed this behaviour in a several
>>>>>>>>>>>>>cases. Is it just a problem of coordinate choice for the optimization
>>>>>>>>>>>>>or am I doing something wrong?
>>>>>>>>>>>>>Below is my input:
>>>>>>>>>>>>> $CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE MAXIT=120
>>>>>>>>>>>>> D5=.T. FSTINT=.T. GENCON=.T. ICHARG=1 MULT=2 INTTYP=HONDO
>>>>>>>>>>>>> ICUT=11 ITOL=20 $END
>>>>>>>>>>>>> $SCF DIRSCF=.TRUE. $END
>>>>>>>>>>>>> $SYSTEM TIMLIM=1000000 MEMORY=100000000 KDIAG=0 NOJAC=100 $END
>>>>>>>>>>>>> $P2P P2P=.T. DLB=.T. $END
>>>>>>>>>>>>> $TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
>>>>>>>>>>>>> $BASIS EXTFIL=.T. GBASIS=cc-pVDZ $END
>>>>>>>>>>>>> $MCSCF CISTEP=ALDET SOSCF=.T. NUMFO=6 MAXIT=100 ACURCY=1.0E-7 $END
>>>>>>>>>>>>> $MCSCF NTRACK=2 ISTATE=1 $END
>>>>>>>>>>>>> $MCSCF NPFLG(9)=1 $END
>>>>>>>>>>>>> $DET NCORE=66 NACT=4 NELS=3 NSTATE=4 ITERMX=400
>>>>>>>>>>>>> WSTATE(1)=1.0,1.0 CVGTOL=1.0E-7 $END
>>>>>>>>>>>>> $PCM SOLVNT=METHYCL $END
>>>>>>>>>>>>> $STATPT NSTEP=200 METHOD=GDIIS OPTTOL=0.0015 NPRT=1 NPUN=2 $END
>>>>>>>>>>>>>
>>>>>>>>>>>>>
>>>>>>>>>>>>>Thanks in advance,
>>>>>>>>>>>>>Lello
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