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- Input:
- &gateway
- coord
- /path/to/my/xyz/file
- basis
- ano-rcc-vdzp
- ricd
- &seward
- Output:
- --- Start Module: seward at Mon Jul 10 08:40:14 2017
- ----------------------------------------------------------------------------------------------------
- DGA/MPI-2 Parallel Environment: 8 Molcas's processes are running on 1 node(s) x 8 cores each
- ----------------------------------------------------------------------------------------------------
- ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
- &SEWARD
- launched 8 MPI processes, running in PARALLEL mode (work-sharing enabled)
- available to each process: 8.0 GB of memory, 1 thread
- ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
- SEWARD will generate:
- Multipole Moment integrals up to order 2
- Kinetic Energy integrals
- Nuclear Attraction integrals (point charge)
- One-Electron Hamiltonian integrals
- Velocity integrals
- Relativistic Douglas-Kroll-Hess integrals:
- - Parametrization : EXP
- - DKH order of Hamiltonian: 2
- - DKH order of Properties : 0
- - multipole moment operators
- - electric potential operators
- - contact operators
- Atomic mean-field integrals
- RI decomposed two-electron repulsion integrals stored Cholesky style
- - acCD auxiliary basis
- - CD Threshold: 0.10E-03
- Integrals are discarded if absolute value <: 0.10E-13
- Integral cutoff threshold is set to <: 0.10E-15
- ++ SO/AO info:
- -----------
- **************************************************
- ********** Petite list Basis Functions ***********
- **************************************************
- Basis functions generated by E
- Basis Label Type Center
- 1 C1 1s 1
- 2 C1 2s 1
- 3 C1 3s 1
- 4 C1 2px 1
- 5 C1 3px 1
- 6 C1 2py 1
- 7 C1 3py 1
- 8 C1 2pz 1
- 9 C1 3pz 1
- 10 C1 3d2- 1
- 11 C1 3d1- 1
- 12 C1 3d0 1
- 13 C1 3d1+ 1
- 14 C1 3d2+ 1
- 15 C2 1s 2
- 16 C2 2s 2
- 17 C2 3s 2
- 18 C2 2px 2
- 19 C2 3px 2
- 20 C2 2py 2
- 21 C2 3py 2
- 22 C2 2pz 2
- 23 C2 3pz 2
- 24 C2 3d2- 2
- 25 C2 3d1- 2
- 26 C2 3d0 2
- 27 C2 3d1+ 2
- 28 C2 3d2+ 2
- 29 C3 1s 3
- 30 C3 2s 3
- 31 C3 3s 3
- 32 C3 2px 3
- 33 C3 3px 3
- 34 C3 2py 3
- 35 C3 3py 3
- 36 C3 2pz 3
- 37 C3 3pz 3
- 38 C3 3d2- 3
- 39 C3 3d1- 3
- 40 C3 3d0 3
- 41 C3 3d1+ 3
- 42 C3 3d2+ 3
- 43 C4 1s 4
- 44 C4 2s 4
- 45 C4 3s 4
- 46 C4 2px 4
- 47 C4 3px 4
- 48 C4 2py 4
- 49 C4 3py 4
- 50 C4 2pz 4
- 51 C4 3pz 4
- 52 C4 3d2- 4
- 53 C4 3d1- 4
- 54 C4 3d0 4
- 55 C4 3d1+ 4
- 56 C4 3d2+ 4
- 57 C5 1s 5
- 58 C5 2s 5
- 59 C5 3s 5
- 60 C5 2px 5
- 61 C5 3px 5
- 62 C5 2py 5
- 63 C5 3py 5
- 64 C5 2pz 5
- 65 C5 3pz 5
- 66 C5 3d2- 5
- 67 C5 3d1- 5
- 68 C5 3d0 5
- 69 C5 3d1+ 5
- 70 C5 3d2+ 5
- 71 C6 1s 6
- 72 C6 2s 6
- 73 C6 3s 6
- 74 C6 2px 6
- 75 C6 3px 6
- 76 C6 2py 6
- 77 C6 3py 6
- 78 C6 2pz 6
- 79 C6 3pz 6
- 80 C6 3d2- 6
- 81 C6 3d1- 6
- 82 C6 3d0 6
- 83 C6 3d1+ 6
- 84 C6 3d2+ 6
- 85 H7 1s 7
- 86 H7 2s 7
- 87 H7 2px 7
- 88 H7 2py 7
- 89 H7 2pz 7
- 90 H8 1s 8
- 91 H8 2s 8
- 92 H8 2px 8
- 93 H8 2py 8
- 94 H8 2pz 8
- 95 H9 1s 9
- 96 H9 2s 9
- 97 H9 2px 9
- 98 H9 2py 9
- 99 H9 2pz 9
- 100 H10 1s 10
- 101 H10 2s 10
- 102 H10 2px 10
- 103 H10 2py 10
- 104 H10 2pz 10
- 105 C11 1s 11
- 106 C11 2s 11
- 107 C11 3s 11
- 108 C11 2px 11
- 109 C11 3px 11
- 110 C11 2py 11
- 111 C11 3py 11
- 112 C11 2pz 11
- 113 C11 3pz 11
- 114 C11 3d2- 11
- 115 C11 3d1- 11
- 116 C11 3d0 11
- 117 C11 3d1+ 11
- 118 C11 3d2+ 11
- 119 H12 1s 12
- 120 H12 2s 12
- 121 H12 2px 12
- 122 H12 2py 12
- 123 H12 2pz 12
- 124 H13 1s 13
- 125 H13 2s 13
- 126 H13 2px 13
- 127 H13 2py 13
- 128 H13 2pz 13
- 129 N14 1s 14
- 130 N14 2s 14
- 131 N14 3s 14
- 132 N14 2px 14
- 133 N14 3px 14
- 134 N14 2py 14
- 135 N14 3py 14
- 136 N14 2pz 14
- 137 N14 3pz 14
- 138 N14 3d2- 14
- 139 N14 3d1- 14
- 140 N14 3d0 14
- 141 N14 3d1+ 14
- 142 N14 3d2+ 14
- 143 H15 1s 15
- 144 H15 2s 15
- 145 H15 2px 15
- 146 H15 2py 15
- 147 H15 2pz 15
- 148 S16 1s 16
- 149 S16 2s 16
- 150 S16 3s 16
- 151 S16 4s 16
- 152 S16 2px 16
- 153 S16 3px 16
- 154 S16 4px 16
- 155 S16 2py 16
- 156 S16 3py 16
- 157 S16 4py 16
- 158 S16 2pz 16
- 159 S16 3pz 16
- 160 S16 4pz 16
- 161 S16 3d2- 16
- 162 S16 3d1- 16
- 163 S16 3d0 16
- 164 S16 3d1+ 16
- 165 S16 3d2+ 16
- 166 O17 1s 17
- 167 O17 2s 17
- 168 O17 3s 17
- 169 O17 2px 17
- 170 O17 3px 17
- 171 O17 2py 17
- 172 O17 3py 17
- 173 O17 2pz 17
- 174 O17 3pz 17
- 175 O17 3d2- 17
- 176 O17 3d1- 17
- 177 O17 3d0 17
- 178 O17 3d1+ 17
- 179 O17 3d2+ 17
- 180 O18 1s 18
- 181 O18 2s 18
- 182 O18 3s 18
- 183 O18 2px 18
- 184 O18 3px 18
- 185 O18 2py 18
- 186 O18 3py 18
- 187 O18 2pz 18
- 188 O18 3pz 18
- 189 O18 3d2- 18
- 190 O18 3d1- 18
- 191 O18 3d0 18
- 192 O18 3d1+ 18
- 193 O18 3d2+ 18
- 194 C19 1s 19
- 195 C19 2s 19
- 196 C19 3s 19
- 197 C19 2px 19
- 198 C19 3px 19
- 199 C19 2py 19
- 200 C19 3py 19
- 201 C19 2pz 19
- 202 C19 3pz 19
- 203 C19 3d2- 19
- 204 C19 3d1- 19
- 205 C19 3d0 19
- 206 C19 3d1+ 19
- 207 C19 3d2+ 19
- 208 C20 1s 20
- 209 C20 2s 20
- 210 C20 3s 20
- 211 C20 2px 20
- 212 C20 3px 20
- 213 C20 2py 20
- 214 C20 3py 20
- 215 C20 2pz 20
- 216 C20 3pz 20
- 217 C20 3d2- 20
- 218 C20 3d1- 20
- 219 C20 3d0 20
- 220 C20 3d1+ 20
- 221 C20 3d2+ 20
- 222 C21 1s 21
- 223 C21 2s 21
- 224 C21 3s 21
- 225 C21 2px 21
- 226 C21 3px 21
- 227 C21 2py 21
- 228 C21 3py 21
- 229 C21 2pz 21
- 230 C21 3pz 21
- 231 C21 3d2- 21
- 232 C21 3d1- 21
- 233 C21 3d0 21
- 234 C21 3d1+ 21
- 235 C21 3d2+ 21
- 236 C22 1s 22
- 237 C22 2s 22
- 238 C22 3s 22
- 239 C22 2px 22
- 240 C22 3px 22
- 241 C22 2py 22
- 242 C22 3py 22
- 243 C22 2pz 22
- 244 C22 3pz 22
- 245 C22 3d2- 22
- 246 C22 3d1- 22
- 247 C22 3d0 22
- 248 C22 3d1+ 22
- 249 C22 3d2+ 22
- 250 H23 1s 23
- 251 H23 2s 23
- 252 H23 2px 23
- 253 H23 2py 23
- 254 H23 2pz 23
- 255 C24 1s 24
- 256 C24 2s 24
- 257 C24 3s 24
- 258 C24 2px 24
- 259 C24 3px 24
- 260 C24 2py 24
- 261 C24 3py 24
- 262 C24 2pz 24
- 263 C24 3pz 24
- 264 C24 3d2- 24
- 265 C24 3d1- 24
- 266 C24 3d0 24
- 267 C24 3d1+ 24
- 268 C24 3d2+ 24
- 269 H25 1s 25
- 270 H25 2s 25
- 271 H25 2px 25
- 272 H25 2py 25
- 273 H25 2pz 25
- 274 C26 1s 26
- 275 C26 2s 26
- 276 C26 3s 26
- 277 C26 2px 26
- 278 C26 3px 26
- 279 C26 2py 26
- 280 C26 3py 26
- 281 C26 2pz 26
- 282 C26 3pz 26
- 283 C26 3d2- 26
- 284 C26 3d1- 26
- 285 C26 3d0 26
- 286 C26 3d1+ 26
- 287 C26 3d2+ 26
- 288 H27 1s 27
- 289 H27 2s 27
- 290 H27 2px 27
- 291 H27 2py 27
- 292 H27 2pz 27
- 293 H28 1s 28
- 294 H28 2s 28
- 295 H28 2px 28
- 296 H28 2py 28
- 297 H28 2pz 28
- 298 C29 1s 29
- 299 C29 2s 29
- 300 C29 3s 29
- 301 C29 2px 29
- 302 C29 3px 29
- 303 C29 2py 29
- 304 C29 3py 29
- 305 C29 2pz 29
- 306 C29 3pz 29
- 307 C29 3d2- 29
- 308 C29 3d1- 29
- 309 C29 3d0 29
- 310 C29 3d1+ 29
- 311 C29 3d2+ 29
- 312 N30 1s 30
- 313 N30 2s 30
- 314 N30 3s 30
- 315 N30 2px 30
- 316 N30 3px 30
- 317 N30 2py 30
- 318 N30 3py 30
- 319 N30 2pz 30
- 320 N30 3pz 30
- 321 N30 3d2- 30
- 322 N30 3d1- 30
- 323 N30 3d0 30
- 324 N30 3d1+ 30
- 325 N30 3d2+ 30
- 326 C31 1s 31
- 327 C31 2s 31
- 328 C31 3s 31
- 329 C31 2px 31
- 330 C31 3px 31
- 331 C31 2py 31
- 332 C31 3py 31
- 333 C31 2pz 31
- 334 C31 3pz 31
- 335 C31 3d2- 31
- 336 C31 3d1- 31
- 337 C31 3d0 31
- 338 C31 3d1+ 31
- 339 C31 3d2+ 31
- 340 H32 1s 32
- 341 H32 2s 32
- 342 H32 2px 32
- 343 H32 2py 32
- 344 H32 2pz 32
- 345 H33 1s 33
- 346 H33 2s 33
- 347 H33 2px 33
- 348 H33 2py 33
- 349 H33 2pz 33
- 350 H34 1s 34
- 351 H34 2s 34
- 352 H34 2px 34
- 353 H34 2py 34
- 354 H34 2pz 34
- Basis set specifications :
- Symmetry species a
- Basis functions 354
- --
- Nuclear Potential Energy 1697.34449869 au
- Basis set specifications :
- Symmetry species a
- Basis functions 354
- SO-integrals were calculated for C: [He]2s^2 2p^2
- SO-integrals were calculated for H: no mean-field
- SO-integrals were calculated for O: [He]2s^2 2p^4
- SO-integrals were calculated for O: [He]2s^2 2p^4
- SO-integrals were calculated for C: [He]2s^2 2p^2
- SO-integrals were calculated for H: no mean-field
- SO-integrals were calculated for N: [He]2s^2 2p^3
- Seward processing 2-center and 3-center ERIs
- 2-center integrals:
- CPU time : 7.05 sec.
- Wall time: 7.51 sec.
- 3-center integrals:
- CPU time : 63.09 sec.
- Wall time: 63.35 sec.
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