lello
raffaele.borrelli@unito.it
sorry for this misunderstanding. Indeed, from EMSL you can download two cc-pVDZ basis sets, and I am using the non-optimized one.
Glad you were able to figure out this difference, I should have
sent you my basis set from the beginning, sorru about that.
The case I am treating is indeed a quite tought case. It is a
radical cation dimer where the ground state is A(+)B and the excited state is AB(+), and this is one of the cases where I believe that state specific solvation can be useful.
Lello
On Wed May 29 '13 6:04pm, Alex Granovsky wrote
----------------------------------------------
>Hello,
>I have extracted basis set from your input and was able to converge
>MCSCF to the solution you have obtained. I was also able to converge
>MCSCF to the solution I mentioned earlier using your form of the cc-
>pvdz basis set. I'll now investigate this bistability and will also
>look at the optimization issue.
>Kind regards,
>Alex Granovsky
>
>
>On Wed May 29 '13 2:36pm, Alex Granovsky wrote
>----------------------------------------------
>>Hello,
>>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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