| 1 |
|
|---|
| 2 | MPQC: Massively Parallel Quantum Chemistry
|
|---|
| 3 | Version 2.1.0-alpha-gcc3
|
|---|
| 4 |
|
|---|
| 5 | Machine: i686-pc-linux-gnu
|
|---|
| 6 | User: cljanss@aros.ca.sandia.gov
|
|---|
| 7 | Start Time: Sat Apr 6 14:10:32 2002
|
|---|
| 8 |
|
|---|
| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
|
|---|
| 10 | Using PthreadThreadGrp for threading (number of threads = 2).
|
|---|
| 11 | Using ProcMemoryGrp for distributed shared memory.
|
|---|
| 12 | Total number of processors = 2
|
|---|
| 13 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
|
|---|
| 14 | WARNING: two unbound groups of atoms
|
|---|
| 15 | consider using extra_bonds input
|
|---|
| 16 |
|
|---|
| 17 | adding bond between 1 and 5
|
|---|
| 18 | adding bond between 4 and 5
|
|---|
| 19 |
|
|---|
| 20 | IntCoorGen: generated 31 coordinates.
|
|---|
| 21 | Forming fixed optimization coordinates:
|
|---|
| 22 | Forming optimization coordinates:
|
|---|
| 23 | SymmMolecularCoor::form_variable_coordinates()
|
|---|
| 24 | expected 18 coordinates
|
|---|
| 25 | found 18 variable coordinates
|
|---|
| 26 | found 0 constant coordinates
|
|---|
| 27 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.
|
|---|
| 28 | Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
|
|---|
| 29 |
|
|---|
| 30 | CLSCF::init: total charge = 0
|
|---|
| 31 |
|
|---|
| 32 | docc = [ 12 ]
|
|---|
| 33 | nbasis = 20
|
|---|
| 34 |
|
|---|
| 35 | CLSCF::init: total charge = 0
|
|---|
| 36 |
|
|---|
| 37 | docc = [ 12 ]
|
|---|
| 38 | nbasis = 37
|
|---|
| 39 |
|
|---|
| 40 | performing a transition state search
|
|---|
| 41 |
|
|---|
| 42 |
|
|---|
| 43 | Molecular formula C2H5N
|
|---|
| 44 |
|
|---|
| 45 | MPQC options:
|
|---|
| 46 | matrixkit = <ReplSCMatrixKit>
|
|---|
| 47 | filename = optts_az2scf321gc1opt
|
|---|
| 48 | restart_file = optts_az2scf321gc1opt.ckpt
|
|---|
| 49 | restart = no
|
|---|
| 50 | checkpoint = no
|
|---|
| 51 | savestate = no
|
|---|
| 52 | do_energy = yes
|
|---|
| 53 | do_gradient = no
|
|---|
| 54 | optimize = yes
|
|---|
| 55 | write_pdb = no
|
|---|
| 56 | print_mole = yes
|
|---|
| 57 | print_timings = yes
|
|---|
| 58 |
|
|---|
| 59 | SCF::compute: energy accuracy = 1.0000000e-06
|
|---|
| 60 |
|
|---|
| 61 | integral intermediate storage = 138316 bytes
|
|---|
| 62 | integral cache = 31850436 bytes
|
|---|
| 63 | Projecting guess wavefunction into the present basis set
|
|---|
| 64 |
|
|---|
| 65 | SCF::compute: energy accuracy = 1.0000000e-06
|
|---|
| 66 |
|
|---|
| 67 | integral intermediate storage = 137940 bytes
|
|---|
| 68 | integral cache = 31858700 bytes
|
|---|
| 69 | Starting from core Hamiltonian guess
|
|---|
| 70 |
|
|---|
| 71 | Using symmetric orthogonalization.
|
|---|
| 72 | n(SO): 20
|
|---|
| 73 | Maximum orthogonalization residual = 2.55696
|
|---|
| 74 | Minimum orthogonalization residual = 0.223165
|
|---|
| 75 | nuclear repulsion energy = 73.5549148753
|
|---|
| 76 |
|
|---|
| 77 | 26012 integrals
|
|---|
| 78 | iter 1 energy = -130.6446624934 delta = 3.70716e-01
|
|---|
| 79 | 25833 integrals
|
|---|
| 80 | iter 2 energy = -131.1835195123 delta = 1.03565e-01
|
|---|
| 81 | 26279 integrals
|
|---|
| 82 | iter 3 energy = -131.2257555693 delta = 4.11323e-02
|
|---|
| 83 | 25987 integrals
|
|---|
| 84 | iter 4 energy = -131.2326978482 delta = 1.50162e-02
|
|---|
| 85 | 25760 integrals
|
|---|
| 86 | iter 5 energy = -131.2340678231 delta = 7.35886e-03
|
|---|
| 87 | 26325 integrals
|
|---|
| 88 | iter 6 energy = -131.2342328470 delta = 2.12588e-03
|
|---|
| 89 | 26141 integrals
|
|---|
| 90 | iter 7 energy = -131.2342823467 delta = 1.28980e-03
|
|---|
| 91 | 25961 integrals
|
|---|
| 92 | iter 8 energy = -131.2342934398 delta = 6.27890e-04
|
|---|
| 93 | 25778 integrals
|
|---|
| 94 | iter 9 energy = -131.2342954979 delta = 3.24430e-04
|
|---|
| 95 | 26578 integrals
|
|---|
| 96 | iter 10 energy = -131.2342946902 delta = 4.97908e-05
|
|---|
| 97 | 25859 integrals
|
|---|
| 98 | iter 11 energy = -131.2342946974 delta = 1.20198e-05
|
|---|
| 99 | 26717 integrals
|
|---|
| 100 | iter 12 energy = -131.2342946937 delta = 3.34890e-06
|
|---|
| 101 | 26066 integrals
|
|---|
| 102 | iter 13 energy = -131.2342946945 delta = 1.59165e-06
|
|---|
| 103 |
|
|---|
| 104 | HOMO is 12 A = -0.270461
|
|---|
| 105 | LUMO is 13 A = 0.307760
|
|---|
| 106 |
|
|---|
| 107 | total scf energy = -131.2342946945
|
|---|
| 108 |
|
|---|
| 109 | Projecting the guess density.
|
|---|
| 110 |
|
|---|
| 111 | The number of electrons in the guess density = 24
|
|---|
| 112 | Using symmetric orthogonalization.
|
|---|
| 113 | n(SO): 37
|
|---|
| 114 | Maximum orthogonalization residual = 4.59683
|
|---|
| 115 | Minimum orthogonalization residual = 0.0176978
|
|---|
| 116 | The number of electrons in the projected density = 23.9466
|
|---|
| 117 |
|
|---|
| 118 | nuclear repulsion energy = 73.5549148753
|
|---|
| 119 |
|
|---|
| 120 | 257550 integrals
|
|---|
| 121 | iter 1 energy = -131.9985743708 delta = 1.72094e-01
|
|---|
| 122 | 267235 integrals
|
|---|
| 123 | iter 2 energy = -132.1440841375 delta = 3.12710e-02
|
|---|
| 124 | 259793 integrals
|
|---|
| 125 | iter 3 energy = -132.1539334754 delta = 7.10584e-03
|
|---|
| 126 | 271920 integrals
|
|---|
| 127 | iter 4 energy = -132.1551709769 delta = 2.09240e-03
|
|---|
| 128 | 262494 integrals
|
|---|
| 129 | iter 5 energy = -132.1554108465 delta = 1.22369e-03
|
|---|
| 130 | 259562 integrals
|
|---|
| 131 | iter 6 energy = -132.1554621752 delta = 3.60181e-04
|
|---|
| 132 | 258893 integrals
|
|---|
| 133 | iter 7 energy = -132.1554827154 delta = 3.22386e-04
|
|---|
| 134 | 256591 integrals
|
|---|
| 135 | iter 8 energy = -132.1554888483 delta = 2.13180e-04
|
|---|
| 136 | 273618 integrals
|
|---|
| 137 | iter 9 energy = -132.1554897504 delta = 1.00950e-04
|
|---|
| 138 | 261479 integrals
|
|---|
| 139 | iter 10 energy = -132.1554898263 delta = 2.91256e-05
|
|---|
| 140 | 274082 integrals
|
|---|
| 141 | iter 11 energy = -132.1554898381 delta = 8.90017e-06
|
|---|
| 142 | 262701 integrals
|
|---|
| 143 | iter 12 energy = -132.1554898412 delta = 5.76244e-06
|
|---|
| 144 | 259634 integrals
|
|---|
| 145 | iter 13 energy = -132.1554898417 delta = 2.16136e-06
|
|---|
| 146 |
|
|---|
| 147 | HOMO is 12 A = -0.344506
|
|---|
| 148 | LUMO is 13 A = 0.170532
|
|---|
| 149 |
|
|---|
| 150 | total scf energy = -132.1554898417
|
|---|
| 151 |
|
|---|
| 152 | SCF::compute: gradient accuracy = 1.0000000e-04
|
|---|
| 153 |
|
|---|
| 154 | Total Gradient:
|
|---|
| 155 | 1 N -0.0020984735 -0.0062313670 -0.0039506189
|
|---|
| 156 | 2 H 0.0000012470 -0.0000000895 0.0000004444
|
|---|
| 157 | 3 C -0.0000012961 0.0000018557 0.0000021777
|
|---|
| 158 | 4 C 0.0052756164 0.0015907948 -0.0053360263
|
|---|
| 159 | 5 H -0.0031783859 0.0046378239 0.0092839302
|
|---|
| 160 | 6 H 0.0000003108 -0.0000000336 -0.0000000407
|
|---|
| 161 | 7 H 0.0000006296 0.0000007844 -0.0000006334
|
|---|
| 162 | 8 H 0.0000003517 0.0000002312 0.0000007670
|
|---|
| 163 |
|
|---|
| 164 |
|
|---|
| 165 | following mode 0
|
|---|
| 166 | lambda_p = 0.00057699
|
|---|
| 167 | lambda_n = -1.8414e-06
|
|---|
| 168 |
|
|---|
| 169 | Max Gradient : 0.0092839302 0.0001000000 no
|
|---|
| 170 | Max Displacement : 0.0305663446 0.0001000000 no
|
|---|
| 171 | Gradient*Displace: 0.0005750121 0.0001000000 no
|
|---|
| 172 |
|
|---|
| 173 | taking step of size 0.075514
|
|---|
| 174 |
|
|---|
| 175 | CLHF: changing atomic coordinates:
|
|---|
| 176 | Molecular formula: C2H5N
|
|---|
| 177 | molecule<Molecule>: (
|
|---|
| 178 | symmetry = c1
|
|---|
| 179 | unit = "angstrom"
|
|---|
| 180 | { n atoms geometry }={
|
|---|
| 181 | 1 N [ 0.5143756684 0.0403183205 -0.9585327139]
|
|---|
| 182 | 2 H [ -0.1980883053 0.1724205886 -1.6601310937]
|
|---|
| 183 | 3 C [ 0.0318276780 -0.6962859178 0.2524023031]
|
|---|
| 184 | 4 C [ -0.0599320248 0.7727780911 0.6037743329]
|
|---|
| 185 | 5 H [ 0.8470549224 1.0569299807 -0.3040269008]
|
|---|
| 186 | 6 H [ -0.8887418536 -1.2244218137 0.0841327789]
|
|---|
| 187 | 7 H [ 0.7963090944 -1.2851454479 0.7161686482]
|
|---|
| 188 | 8 H [ -1.0428051797 1.1634061985 0.3549168303]
|
|---|
| 189 | }
|
|---|
| 190 | )
|
|---|
| 191 | Atomic Masses:
|
|---|
| 192 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 193 | 1.00783 1.00783 1.00783
|
|---|
| 194 |
|
|---|
| 195 | SCF::compute: energy accuracy = 7.6698236e-08
|
|---|
| 196 |
|
|---|
| 197 | integral intermediate storage = 138316 bytes
|
|---|
| 198 | integral cache = 31850436 bytes
|
|---|
| 199 | nuclear repulsion energy = 73.5680334678
|
|---|
| 200 |
|
|---|
| 201 | Using symmetric orthogonalization.
|
|---|
| 202 | n(SO): 37
|
|---|
| 203 | Maximum orthogonalization residual = 4.59799
|
|---|
| 204 | Minimum orthogonalization residual = 0.0176722
|
|---|
| 205 | 257266 integrals
|
|---|
| 206 | iter 1 energy = -132.1542209022 delta = 1.81124e-01
|
|---|
| 207 | 271943 integrals
|
|---|
| 208 | iter 2 energy = -132.1549235623 delta = 2.03125e-03
|
|---|
| 209 | 260472 integrals
|
|---|
| 210 | iter 3 energy = -132.1550258084 delta = 7.73481e-04
|
|---|
| 211 | 259190 integrals
|
|---|
| 212 | iter 4 energy = -132.1550511086 delta = 4.33964e-04
|
|---|
| 213 | 273488 integrals
|
|---|
| 214 | iter 5 energy = -132.1550548033 delta = 1.26660e-04
|
|---|
| 215 | 263862 integrals
|
|---|
| 216 | iter 6 energy = -132.1550569895 delta = 1.60068e-04
|
|---|
| 217 | 259830 integrals
|
|---|
| 218 | iter 7 energy = -132.1550571314 delta = 2.89479e-05
|
|---|
| 219 | 274083 integrals
|
|---|
| 220 | iter 8 energy = -132.1550571542 delta = 1.26524e-05
|
|---|
| 221 | 263119 integrals
|
|---|
| 222 | iter 9 energy = -132.1550571579 delta = 5.92384e-06
|
|---|
| 223 | 259767 integrals
|
|---|
| 224 | iter 10 energy = -132.1550571580 delta = 1.86645e-06
|
|---|
| 225 | 274693 integrals
|
|---|
| 226 | iter 11 energy = -132.1550571585 delta = 4.34820e-07
|
|---|
| 227 | 264208 integrals
|
|---|
| 228 | iter 12 energy = -132.1550571585 delta = 5.44299e-07
|
|---|
| 229 | 262901 integrals
|
|---|
| 230 | iter 13 energy = -132.1550571585 delta = 3.49754e-07
|
|---|
| 231 |
|
|---|
| 232 | HOMO is 12 A = -0.345456
|
|---|
| 233 | LUMO is 13 A = 0.168952
|
|---|
| 234 |
|
|---|
| 235 | total scf energy = -132.1550571585
|
|---|
| 236 |
|
|---|
| 237 | SCF::compute: gradient accuracy = 7.6698236e-06
|
|---|
| 238 |
|
|---|
| 239 | Total Gradient:
|
|---|
| 240 | 1 N -0.0009589257 -0.0041781705 -0.0034255047
|
|---|
| 241 | 2 H 0.0006966827 0.0001783230 -0.0000337957
|
|---|
| 242 | 3 C -0.0006813537 0.0008898391 0.0004512019
|
|---|
| 243 | 4 C 0.0043037846 0.0021597905 0.0002712860
|
|---|
| 244 | 5 H -0.0033218001 0.0015305013 0.0043724140
|
|---|
| 245 | 6 H 0.0002265203 -0.0002905357 -0.0006936210
|
|---|
| 246 | 7 H 0.0001002620 -0.0000170553 -0.0002092942
|
|---|
| 247 | 8 H -0.0003651701 -0.0002726923 -0.0007326863
|
|---|
| 248 |
|
|---|
| 249 |
|
|---|
| 250 | following mode 0
|
|---|
| 251 | lambda_p = 0.00015687
|
|---|
| 252 | lambda_n = -0.00016716
|
|---|
| 253 |
|
|---|
| 254 | Max Gradient : 0.0043724140 0.0001000000 no
|
|---|
| 255 | Max Displacement : 0.0554393196 0.0001000000 no
|
|---|
| 256 | Gradient*Displace: 0.0000082766 0.0001000000 yes
|
|---|
| 257 |
|
|---|
| 258 | taking step of size 0.089452
|
|---|
| 259 |
|
|---|
| 260 | CLHF: changing atomic coordinates:
|
|---|
| 261 | Molecular formula: C2H5N
|
|---|
| 262 | molecule<Molecule>: (
|
|---|
| 263 | symmetry = c1
|
|---|
| 264 | unit = "angstrom"
|
|---|
| 265 | { n atoms geometry }={
|
|---|
| 266 | 1 N [ 0.5079448889 0.0415678884 -0.9573605218]
|
|---|
| 267 | 2 H [ -0.2167530917 0.1905726667 -1.6443230052]
|
|---|
| 268 | 3 C [ 0.0340043160 -0.7016926975 0.2510415280]
|
|---|
| 269 | 4 C [ -0.0634817441 0.7691183850 0.5902318425]
|
|---|
| 270 | 5 H [ 0.8612805406 1.0517676236 -0.2856335504]
|
|---|
| 271 | 6 H [ -0.8866065321 -1.2325008827 0.0924917448]
|
|---|
| 272 | 7 H [ 0.8029255254 -1.2833117140 0.7166765435]
|
|---|
| 273 | 8 H [ -1.0393139032 1.1644787305 0.3255796036]
|
|---|
| 274 | }
|
|---|
| 275 | )
|
|---|
| 276 | Atomic Masses:
|
|---|
| 277 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 278 | 1.00783 1.00783 1.00783
|
|---|
| 279 |
|
|---|
| 280 | SCF::compute: energy accuracy = 3.9140670e-08
|
|---|
| 281 |
|
|---|
| 282 | integral intermediate storage = 138316 bytes
|
|---|
| 283 | integral cache = 31850436 bytes
|
|---|
| 284 | nuclear repulsion energy = 73.7266257817
|
|---|
| 285 |
|
|---|
| 286 | Using symmetric orthogonalization.
|
|---|
| 287 | n(SO): 37
|
|---|
| 288 | Maximum orthogonalization residual = 4.61116
|
|---|
| 289 | Minimum orthogonalization residual = 0.017637
|
|---|
| 290 | 257457 integrals
|
|---|
| 291 | iter 1 energy = -132.1539031045 delta = 1.81598e-01
|
|---|
| 292 | 271961 integrals
|
|---|
| 293 | iter 2 energy = -132.1548460116 delta = 3.12840e-03
|
|---|
| 294 | 261598 integrals
|
|---|
| 295 | iter 3 energy = -132.1549551387 delta = 1.02957e-03
|
|---|
| 296 | 259531 integrals
|
|---|
| 297 | iter 4 energy = -132.1549738105 delta = 4.32940e-04
|
|---|
| 298 | 273488 integrals
|
|---|
| 299 | iter 5 energy = -132.1549769148 delta = 1.51568e-04
|
|---|
| 300 | 262584 integrals
|
|---|
| 301 | iter 6 energy = -132.1549778939 delta = 9.59047e-05
|
|---|
| 302 | 260279 integrals
|
|---|
| 303 | iter 7 energy = -132.1549780984 delta = 4.28703e-05
|
|---|
| 304 | 258857 integrals
|
|---|
| 305 | iter 8 energy = -132.1549781464 delta = 2.13369e-05
|
|---|
| 306 | 274238 integrals
|
|---|
| 307 | iter 9 energy = -132.1549781457 delta = 5.88411e-06
|
|---|
| 308 | 262317 integrals
|
|---|
| 309 | iter 10 energy = -132.1549781463 delta = 2.18624e-06
|
|---|
| 310 | 259299 integrals
|
|---|
| 311 | iter 11 energy = -132.1549781461 delta = 6.92772e-07
|
|---|
| 312 | 274811 integrals
|
|---|
| 313 | iter 12 energy = -132.1549781463 delta = 3.13647e-07
|
|---|
| 314 | 261756 integrals
|
|---|
| 315 | iter 13 energy = -132.1549781463 delta = 1.06864e-07
|
|---|
| 316 | 260446 integrals
|
|---|
| 317 | iter 14 energy = -132.1549781463 delta = 8.03901e-08
|
|---|
| 318 |
|
|---|
| 319 | HOMO is 12 A = -0.345303
|
|---|
| 320 | LUMO is 13 A = 0.174086
|
|---|
| 321 |
|
|---|
| 322 | total scf energy = -132.1549781463
|
|---|
| 323 |
|
|---|
| 324 | SCF::compute: gradient accuracy = 3.9140670e-06
|
|---|
| 325 |
|
|---|
| 326 | Total Gradient:
|
|---|
| 327 | 1 N -0.0000956495 -0.0006223978 0.0002128297
|
|---|
| 328 | 2 H -0.0008778587 0.0016039425 0.0005438864
|
|---|
| 329 | 3 C 0.0011591670 0.0001300740 -0.0001776183
|
|---|
| 330 | 4 C 0.0007298420 0.0010209318 0.0020181843
|
|---|
| 331 | 5 H -0.0007914902 -0.0014337419 -0.0001055024
|
|---|
| 332 | 6 H -0.0000657200 -0.0003030613 -0.0000975952
|
|---|
| 333 | 7 H 0.0001120460 -0.0001291279 0.0000877720
|
|---|
| 334 | 8 H -0.0001703366 -0.0002666193 -0.0024819565
|
|---|
| 335 |
|
|---|
| 336 |
|
|---|
| 337 | following mode 0
|
|---|
| 338 | lambda_p = 3.4434e-06
|
|---|
| 339 | lambda_n = -0.00019114
|
|---|
| 340 |
|
|---|
| 341 | Max Gradient : 0.0024819565 0.0001000000 no
|
|---|
| 342 | Max Displacement : 0.0442580857 0.0001000000 no
|
|---|
| 343 | Gradient*Displace: 0.0001876166 0.0001000000 no
|
|---|
| 344 |
|
|---|
| 345 | taking step of size 0.050876
|
|---|
| 346 |
|
|---|
| 347 | CLHF: changing atomic coordinates:
|
|---|
| 348 | Molecular formula: C2H5N
|
|---|
| 349 | molecule<Molecule>: (
|
|---|
| 350 | symmetry = c1
|
|---|
| 351 | unit = "angstrom"
|
|---|
| 352 | { n atoms geometry }={
|
|---|
| 353 | 1 N [ 0.5128544599 0.0411969689 -0.9590381942]
|
|---|
| 354 | 2 H [ -0.2054507650 0.1760548420 -1.6549704942]
|
|---|
| 355 | 3 C [ 0.0328008474 -0.6998613848 0.2495576763]
|
|---|
| 356 | 4 C [ -0.0627116587 0.7699075292 0.5921893249]
|
|---|
| 357 | 5 H [ 0.8561688957 1.0586395912 -0.2937076866]
|
|---|
| 358 | 6 H [ -0.8888303803 -1.2277752306 0.0886962238]
|
|---|
| 359 | 7 H [ 0.7983728014 -1.2841425735 0.7169773591]
|
|---|
| 360 | 8 H [ -1.0432042006 1.1659802575 0.3489999757]
|
|---|
| 361 | }
|
|---|
| 362 | )
|
|---|
| 363 | Atomic Masses:
|
|---|
| 364 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 365 | 1.00783 1.00783 1.00783
|
|---|
| 366 |
|
|---|
| 367 | SCF::compute: energy accuracy = 2.6129320e-08
|
|---|
| 368 |
|
|---|
| 369 | integral intermediate storage = 138316 bytes
|
|---|
| 370 | integral cache = 31850436 bytes
|
|---|
| 371 | nuclear repulsion energy = 73.6499951201
|
|---|
| 372 |
|
|---|
| 373 | Using symmetric orthogonalization.
|
|---|
| 374 | n(SO): 37
|
|---|
| 375 | Maximum orthogonalization residual = 4.59933
|
|---|
| 376 | Minimum orthogonalization residual = 0.0176805
|
|---|
| 377 | 257243 integrals
|
|---|
| 378 | iter 1 energy = -132.1548081877 delta = 1.80783e-01
|
|---|
| 379 | 272445 integrals
|
|---|
| 380 | iter 2 energy = -132.1550475314 delta = 1.27247e-03
|
|---|
| 381 | 261585 integrals
|
|---|
| 382 | iter 3 energy = -132.1550768390 delta = 4.43850e-04
|
|---|
| 383 | 258870 integrals
|
|---|
| 384 | iter 4 energy = -132.1550812065 delta = 1.67666e-04
|
|---|
| 385 | 273614 integrals
|
|---|
| 386 | iter 5 energy = -132.1550819741 delta = 6.35783e-05
|
|---|
| 387 | 262367 integrals
|
|---|
| 388 | iter 6 energy = -132.1550822196 delta = 4.04884e-05
|
|---|
| 389 | 259990 integrals
|
|---|
| 390 | iter 7 energy = -132.1550822673 delta = 1.70288e-05
|
|---|
| 391 | 259783 integrals
|
|---|
| 392 | iter 8 energy = -132.1550822863 delta = 1.43957e-05
|
|---|
| 393 | 274227 integrals
|
|---|
| 394 | iter 9 energy = -132.1550822961 delta = 5.76475e-06
|
|---|
| 395 | 260961 integrals
|
|---|
| 396 | iter 10 energy = -132.1550822961 delta = 1.42480e-06
|
|---|
| 397 | 258181 integrals
|
|---|
| 398 | iter 11 energy = -132.1550822962 delta = 6.07228e-07
|
|---|
| 399 | 274924 integrals
|
|---|
| 400 | iter 12 energy = -132.1550822963 delta = 1.61508e-07
|
|---|
| 401 | 262353 integrals
|
|---|
| 402 | iter 13 energy = -132.1550822963 delta = 6.56427e-08
|
|---|
| 403 |
|
|---|
| 404 | HOMO is 12 A = -0.344588
|
|---|
| 405 | LUMO is 13 A = 0.172554
|
|---|
| 406 |
|
|---|
| 407 | total scf energy = -132.1550822963
|
|---|
| 408 |
|
|---|
| 409 | SCF::compute: gradient accuracy = 2.6129320e-06
|
|---|
| 410 |
|
|---|
| 411 | Total Gradient:
|
|---|
| 412 | 1 N 0.0009664230 -0.0015846587 -0.0009183161
|
|---|
| 413 | 2 H -0.0002237669 0.0006739918 0.0004375753
|
|---|
| 414 | 3 C -0.0005233137 -0.0003809863 -0.0005026481
|
|---|
| 415 | 4 C 0.0006308857 0.0012122661 0.0010896605
|
|---|
| 416 | 5 H -0.0008838522 0.0002630136 0.0002368114
|
|---|
| 417 | 6 H 0.0001365444 -0.0001402021 0.0000429364
|
|---|
| 418 | 7 H 0.0000232000 0.0001177420 0.0000049875
|
|---|
| 419 | 8 H -0.0001261204 -0.0001611664 -0.0003910070
|
|---|
| 420 |
|
|---|
| 421 |
|
|---|
| 422 | following mode 0
|
|---|
| 423 | lambda_p = 5.2255e-07
|
|---|
| 424 | lambda_n = -2.6814e-05
|
|---|
| 425 |
|
|---|
| 426 | Max Gradient : 0.0015846587 0.0001000000 no
|
|---|
| 427 | Max Displacement : 0.0072527192 0.0001000000 no
|
|---|
| 428 | Gradient*Displace: 0.0000262774 0.0001000000 yes
|
|---|
| 429 |
|
|---|
| 430 | taking step of size 0.019293
|
|---|
| 431 |
|
|---|
| 432 | CLHF: changing atomic coordinates:
|
|---|
| 433 | Molecular formula: C2H5N
|
|---|
| 434 | molecule<Molecule>: (
|
|---|
| 435 | symmetry = c1
|
|---|
| 436 | unit = "angstrom"
|
|---|
| 437 | { n atoms geometry }={
|
|---|
| 438 | 1 N [ 0.5117677640 0.0431659067 -0.9578940782]
|
|---|
| 439 | 2 H [ -0.2037493201 0.1722168681 -1.6579775170]
|
|---|
| 440 | 3 C [ 0.0327123920 -0.6998361514 0.2495879496]
|
|---|
| 441 | 4 C [ -0.0627963314 0.7690200767 0.5905875341]
|
|---|
| 442 | 5 H [ 0.8565999671 1.0600548527 -0.2930846147]
|
|---|
| 443 | 6 H [ -0.8894634755 -1.2269568639 0.0886525545]
|
|---|
| 444 | 7 H [ 0.7984197246 -1.2845385121 0.7164371195]
|
|---|
| 445 | 8 H [ -1.0434907209 1.1668738231 0.3523952372]
|
|---|
| 446 | }
|
|---|
| 447 | )
|
|---|
| 448 | Atomic Masses:
|
|---|
| 449 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 450 | 1.00783 1.00783 1.00783
|
|---|
| 451 |
|
|---|
| 452 | SCF::compute: energy accuracy = 9.9794668e-09
|
|---|
| 453 |
|
|---|
| 454 | integral intermediate storage = 138316 bytes
|
|---|
| 455 | integral cache = 31850436 bytes
|
|---|
| 456 | nuclear repulsion energy = 73.6864572295
|
|---|
| 457 |
|
|---|
| 458 | Using symmetric orthogonalization.
|
|---|
| 459 | n(SO): 37
|
|---|
| 460 | Maximum orthogonalization residual = 4.59874
|
|---|
| 461 | Minimum orthogonalization residual = 0.0176515
|
|---|
| 462 | 257247 integrals
|
|---|
| 463 | iter 1 energy = -132.1550589894 delta = 1.81055e-01
|
|---|
| 464 | 272875 integrals
|
|---|
| 465 | iter 2 energy = -132.1550983228 delta = 6.25131e-04
|
|---|
| 466 | 261009 integrals
|
|---|
| 467 | iter 3 energy = -132.1551022205 delta = 1.97537e-04
|
|---|
| 468 | 257902 integrals
|
|---|
| 469 | iter 4 energy = -132.1551027910 delta = 7.50279e-05
|
|---|
| 470 | 273735 integrals
|
|---|
| 471 | iter 5 energy = -132.1551028952 delta = 3.30255e-05
|
|---|
| 472 | 260710 integrals
|
|---|
| 473 | iter 6 energy = -132.1551029144 delta = 1.18292e-05
|
|---|
| 474 | 258836 integrals
|
|---|
| 475 | iter 7 energy = -132.1551029190 delta = 5.17675e-06
|
|---|
| 476 | 257449 integrals
|
|---|
| 477 | iter 8 energy = -132.1551029214 delta = 4.22943e-06
|
|---|
| 478 | 274427 integrals
|
|---|
| 479 | iter 9 energy = -132.1551029215 delta = 1.69065e-06
|
|---|
| 480 | 261108 integrals
|
|---|
| 481 | iter 10 energy = -132.1551029216 delta = 7.19656e-07
|
|---|
| 482 | 257072 integrals
|
|---|
| 483 | iter 11 energy = -132.1551029215 delta = 2.34415e-07
|
|---|
| 484 | 275160 integrals
|
|---|
| 485 | iter 12 energy = -132.1551029216 delta = 7.16359e-08
|
|---|
| 486 | 260879 integrals
|
|---|
| 487 | iter 13 energy = -132.1551029216 delta = 2.44151e-08
|
|---|
| 488 | 259126 integrals
|
|---|
| 489 | iter 14 energy = -132.1551029216 delta = 1.25783e-08
|
|---|
| 490 |
|
|---|
| 491 | HOMO is 12 A = -0.344279
|
|---|
| 492 | LUMO is 13 A = 0.173813
|
|---|
| 493 |
|
|---|
| 494 | total scf energy = -132.1551029216
|
|---|
| 495 |
|
|---|
| 496 | SCF::compute: gradient accuracy = 9.9794668e-07
|
|---|
| 497 |
|
|---|
| 498 | Total Gradient:
|
|---|
| 499 | 1 N 0.0010737466 -0.0007916802 0.0000169667
|
|---|
| 500 | 2 H -0.0002668381 0.0004035544 0.0001280734
|
|---|
| 501 | 3 C -0.0007128715 -0.0002243771 -0.0004710097
|
|---|
| 502 | 4 C 0.0004797977 0.0004676091 0.0008229308
|
|---|
| 503 | 5 H -0.0006267710 0.0001765427 -0.0003425817
|
|---|
| 504 | 6 H 0.0000374316 -0.0000997732 0.0000726849
|
|---|
| 505 | 7 H 0.0001183802 0.0001308508 -0.0000214180
|
|---|
| 506 | 8 H -0.0001028753 -0.0000627264 -0.0002056464
|
|---|
| 507 |
|
|---|
| 508 |
|
|---|
| 509 | following mode 0
|
|---|
| 510 | lambda_p = 7.3269e-07
|
|---|
| 511 | lambda_n = -2.4015e-05
|
|---|
| 512 |
|
|---|
| 513 | Max Gradient : 0.0010737466 0.0001000000 no
|
|---|
| 514 | Max Displacement : 0.0068036319 0.0001000000 no
|
|---|
| 515 | Gradient*Displace: 0.0000232850 0.0001000000 yes
|
|---|
| 516 |
|
|---|
| 517 | taking step of size 0.028013
|
|---|
| 518 |
|
|---|
| 519 | CLHF: changing atomic coordinates:
|
|---|
| 520 | Molecular formula: C2H5N
|
|---|
| 521 | molecule<Molecule>: (
|
|---|
| 522 | symmetry = c1
|
|---|
| 523 | unit = "angstrom"
|
|---|
| 524 | { n atoms geometry }={
|
|---|
| 525 | 1 N [ 0.5091617968 0.0462821959 -0.9567897857]
|
|---|
| 526 | 2 H [ -0.2020246974 0.1690228370 -1.6615778442]
|
|---|
| 527 | 3 C [ 0.0327966334 -0.6994823449 0.2503244484]
|
|---|
| 528 | 4 C [ -0.0640594048 0.7681582103 0.5895171355]
|
|---|
| 529 | 5 H [ 0.8593315627 1.0592562029 -0.2932413515]
|
|---|
| 530 | 6 H [ -0.8892343966 -1.2265049045 0.0883124915]
|
|---|
| 531 | 7 H [ 0.7986638555 -1.2846104742 0.7163374273]
|
|---|
| 532 | 8 H [ -1.0446353498 1.1678782774 0.3558216637]
|
|---|
| 533 | }
|
|---|
| 534 | )
|
|---|
| 535 | Atomic Masses:
|
|---|
| 536 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 537 | 1.00783 1.00783 1.00783
|
|---|
| 538 |
|
|---|
| 539 | SCF::compute: energy accuracy = 7.3850245e-09
|
|---|
| 540 |
|
|---|
| 541 | integral intermediate storage = 138316 bytes
|
|---|
| 542 | integral cache = 31850436 bytes
|
|---|
| 543 | nuclear repulsion energy = 73.7227686705
|
|---|
| 544 |
|
|---|
| 545 | Using symmetric orthogonalization.
|
|---|
| 546 | n(SO): 37
|
|---|
| 547 | Maximum orthogonalization residual = 4.59763
|
|---|
| 548 | Minimum orthogonalization residual = 0.0176272
|
|---|
| 549 | 257237 integrals
|
|---|
| 550 | iter 1 energy = -132.1550484542 delta = 1.81050e-01
|
|---|
| 551 | 272872 integrals
|
|---|
| 552 | iter 2 energy = -132.1551082094 delta = 7.00679e-04
|
|---|
| 553 | 261632 integrals
|
|---|
| 554 | iter 3 energy = -132.1551143944 delta = 2.31621e-04
|
|---|
| 555 | 258614 integrals
|
|---|
| 556 | iter 4 energy = -132.1551153129 delta = 8.79238e-05
|
|---|
| 557 | 273733 integrals
|
|---|
| 558 | iter 5 energy = -132.1551155161 delta = 4.23847e-05
|
|---|
| 559 | 261416 integrals
|
|---|
| 560 | iter 6 energy = -132.1551155470 delta = 1.42159e-05
|
|---|
| 561 | 260464 integrals
|
|---|
| 562 | iter 7 energy = -132.1551155573 delta = 9.22928e-06
|
|---|
| 563 | 258104 integrals
|
|---|
| 564 | iter 8 energy = -132.1551155595 delta = 5.09798e-06
|
|---|
| 565 | 274427 integrals
|
|---|
| 566 | iter 9 energy = -132.1551155588 delta = 1.76598e-06
|
|---|
| 567 | 260155 integrals
|
|---|
| 568 | iter 10 energy = -132.1551155588 delta = 5.36957e-07
|
|---|
| 569 | 256874 integrals
|
|---|
| 570 | iter 11 energy = -132.1551155587 delta = 2.10527e-07
|
|---|
| 571 | 275160 integrals
|
|---|
| 572 | iter 12 energy = -132.1551155589 delta = 9.36637e-08
|
|---|
| 573 | 262776 integrals
|
|---|
| 574 | iter 13 energy = -132.1551155589 delta = 4.14365e-08
|
|---|
| 575 | 258878 integrals
|
|---|
| 576 | iter 14 energy = -132.1551155589 delta = 1.09821e-08
|
|---|
| 577 |
|
|---|
| 578 | HOMO is 12 A = -0.343894
|
|---|
| 579 | LUMO is 13 A = 0.175417
|
|---|
| 580 |
|
|---|
| 581 | total scf energy = -132.1551155589
|
|---|
| 582 |
|
|---|
| 583 | SCF::compute: gradient accuracy = 7.3850245e-07
|
|---|
| 584 |
|
|---|
| 585 | Total Gradient:
|
|---|
| 586 | 1 N 0.0000104690 -0.0000999409 -0.0000318734
|
|---|
| 587 | 2 H 0.0001267772 -0.0000092569 0.0000650971
|
|---|
| 588 | 3 C -0.0003419188 -0.0001617981 -0.0000717912
|
|---|
| 589 | 4 C 0.0001033262 -0.0002346820 0.0002190010
|
|---|
| 590 | 5 H -0.0000175662 0.0003103595 -0.0001539221
|
|---|
| 591 | 6 H 0.0000292213 0.0000316830 0.0000615195
|
|---|
| 592 | 7 H 0.0000723992 0.0001003070 -0.0000210625
|
|---|
| 593 | 8 H 0.0000172920 0.0000633284 -0.0000669685
|
|---|
| 594 |
|
|---|
| 595 |
|
|---|
| 596 | following mode 0
|
|---|
| 597 | lambda_p = 3.7851e-09
|
|---|
| 598 | lambda_n = -1.3739e-06
|
|---|
| 599 |
|
|---|
| 600 | Max Gradient : 0.0003419188 0.0001000000 no
|
|---|
| 601 | Max Displacement : 0.0017051172 0.0001000000 no
|
|---|
| 602 | Gradient*Displace: 0.0000013704 0.0001000000 yes
|
|---|
| 603 |
|
|---|
| 604 | taking step of size 0.005055
|
|---|
| 605 |
|
|---|
| 606 | CLHF: changing atomic coordinates:
|
|---|
| 607 | Molecular formula: C2H5N
|
|---|
| 608 | molecule<Molecule>: (
|
|---|
| 609 | symmetry = c1
|
|---|
| 610 | unit = "angstrom"
|
|---|
| 611 | { n atoms geometry }={
|
|---|
| 612 | 1 N [ 0.5088369974 0.0466065878 -0.9566929279]
|
|---|
| 613 | 2 H [ -0.2023491469 0.1690906851 -1.6617743159]
|
|---|
| 614 | 3 C [ 0.0330024927 -0.6992855351 0.2504797821]
|
|---|
| 615 | 4 C [ -0.0643063355 0.7683725524 0.5890757989]
|
|---|
| 616 | 5 H [ 0.8600319704 1.0583538936 -0.2930967838]
|
|---|
| 617 | 6 H [ -0.8888920450 -1.2265436371 0.0879625928]
|
|---|
| 618 | 7 H [ 0.7987080123 -1.2845350028 0.7166253677]
|
|---|
| 619 | 8 H [ -1.0450319456 1.1679404560 0.3561246709]
|
|---|
| 620 | }
|
|---|
| 621 | )
|
|---|
| 622 | Atomic Masses:
|
|---|
| 623 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 624 | 1.00783 1.00783 1.00783
|
|---|
| 625 |
|
|---|
| 626 | SCF::compute: energy accuracy = 1.7413081e-09
|
|---|
| 627 |
|
|---|
| 628 | integral intermediate storage = 138316 bytes
|
|---|
| 629 | integral cache = 31850436 bytes
|
|---|
| 630 | nuclear repulsion energy = 73.7286439658
|
|---|
| 631 |
|
|---|
| 632 | Using symmetric orthogonalization.
|
|---|
| 633 | n(SO): 37
|
|---|
| 634 | Maximum orthogonalization residual = 4.59791
|
|---|
| 635 | Minimum orthogonalization residual = 0.0176268
|
|---|
| 636 | 257239 integrals
|
|---|
| 637 | iter 1 energy = -132.1551125745 delta = 1.80864e-01
|
|---|
| 638 | 273471 integrals
|
|---|
| 639 | iter 2 energy = -132.1551162720 delta = 1.11343e-04
|
|---|
| 640 | 260155 integrals
|
|---|
| 641 | iter 3 energy = -132.1551163998 delta = 3.37092e-05
|
|---|
| 642 | 256939 integrals
|
|---|
| 643 | iter 4 energy = -132.1551164200 delta = 1.37210e-05
|
|---|
| 644 | 274227 integrals
|
|---|
| 645 | iter 5 energy = -132.1551164268 delta = 5.46023e-06
|
|---|
| 646 | 262293 integrals
|
|---|
| 647 | iter 6 energy = -132.1551164277 delta = 2.77552e-06
|
|---|
| 648 | 259729 integrals
|
|---|
| 649 | iter 7 energy = -132.1551164280 delta = 1.12069e-06
|
|---|
| 650 | 259427 integrals
|
|---|
| 651 | iter 8 energy = -132.1551164280 delta = 9.80182e-07
|
|---|
| 652 | 274808 integrals
|
|---|
| 653 | iter 9 energy = -132.1551164281 delta = 3.66502e-07
|
|---|
| 654 | 261717 integrals
|
|---|
| 655 | iter 10 energy = -132.1551164281 delta = 1.19769e-07
|
|---|
| 656 | 275296 integrals
|
|---|
| 657 | iter 11 energy = -132.1551164281 delta = 3.61171e-08
|
|---|
| 658 | 260896 integrals
|
|---|
| 659 | iter 12 energy = -132.1551164281 delta = 1.10622e-08
|
|---|
| 660 | 259655 integrals
|
|---|
| 661 | iter 13 energy = -132.1551164281 delta = 7.50197e-09
|
|---|
| 662 | 256907 integrals
|
|---|
| 663 | iter 14 energy = -132.1551164281 delta = 3.71830e-09
|
|---|
| 664 | 275539 integrals
|
|---|
| 665 | iter 15 energy = -132.1551164281 delta = 1.85924e-09
|
|---|
| 666 |
|
|---|
| 667 | HOMO is 12 A = -0.343867
|
|---|
| 668 | LUMO is 13 A = 0.175652
|
|---|
| 669 |
|
|---|
| 670 | total scf energy = -132.1551164281
|
|---|
| 671 |
|
|---|
| 672 | SCF::compute: gradient accuracy = 1.7413081e-07
|
|---|
| 673 |
|
|---|
| 674 | Total Gradient:
|
|---|
| 675 | 1 N 0.0000258067 -0.0000500087 0.0001195697
|
|---|
| 676 | 2 H -0.0000211581 0.0000035478 -0.0000619728
|
|---|
| 677 | 3 C -0.0001058049 -0.0000563033 -0.0000350603
|
|---|
| 678 | 4 C 0.0000390119 -0.0001328075 0.0000290944
|
|---|
| 679 | 5 H 0.0000099661 0.0001190037 -0.0000432379
|
|---|
| 680 | 6 H -0.0000011793 0.0000165132 0.0000084020
|
|---|
| 681 | 7 H 0.0000408441 0.0000608039 -0.0000030377
|
|---|
| 682 | 8 H 0.0000125135 0.0000392510 -0.0000137574
|
|---|
| 683 |
|
|---|
| 684 |
|
|---|
| 685 | following mode 0
|
|---|
| 686 | lambda_p = 2.9368e-09
|
|---|
| 687 | lambda_n = -2.6291e-07
|
|---|
| 688 |
|
|---|
| 689 | Max Gradient : 0.0001328075 0.0001000000 no
|
|---|
| 690 | Max Displacement : 0.0007251708 0.0001000000 no
|
|---|
| 691 | Gradient*Displace: 0.0000002600 0.0001000000 yes
|
|---|
| 692 |
|
|---|
| 693 | taking step of size 0.002239
|
|---|
| 694 |
|
|---|
| 695 | CLHF: changing atomic coordinates:
|
|---|
| 696 | Molecular formula: C2H5N
|
|---|
| 697 | molecule<Molecule>: (
|
|---|
| 698 | symmetry = c1
|
|---|
| 699 | unit = "angstrom"
|
|---|
| 700 | { n atoms geometry }={
|
|---|
| 701 | 1 N [ 0.5087500248 0.0466906346 -0.9568133854]
|
|---|
| 702 | 2 H [ -0.2024719148 0.1691923188 -1.6616657277]
|
|---|
| 703 | 3 C [ 0.0331141436 -0.6991792247 0.2505185540]
|
|---|
| 704 | 4 C [ -0.0644060671 0.7685646514 0.5888656378]
|
|---|
| 705 | 5 H [ 0.8603168228 1.0579701497 -0.2929838650]
|
|---|
| 706 | 6 H [ -0.8887283005 -1.2265312132 0.0879184564]
|
|---|
| 707 | 7 H [ 0.7986812207 -1.2845871785 0.7167013764]
|
|---|
| 708 | 8 H [ -1.0452559297 1.1678798618 0.3561631383]
|
|---|
| 709 | }
|
|---|
| 710 | )
|
|---|
| 711 | Atomic Masses:
|
|---|
| 712 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 713 | 1.00783 1.00783 1.00783
|
|---|
| 714 |
|
|---|
| 715 | SCF::compute: energy accuracy = 7.7588720e-10
|
|---|
| 716 |
|
|---|
| 717 | integral intermediate storage = 138316 bytes
|
|---|
| 718 | integral cache = 31850436 bytes
|
|---|
| 719 | nuclear repulsion energy = 73.7290660001
|
|---|
| 720 |
|
|---|
| 721 | Using symmetric orthogonalization.
|
|---|
| 722 | n(SO): 37
|
|---|
| 723 | Maximum orthogonalization residual = 4.59802
|
|---|
| 724 | Minimum orthogonalization residual = 0.0176301
|
|---|
| 725 | 257239 integrals
|
|---|
| 726 | iter 1 energy = -132.1551139093 delta = 1.80844e-01
|
|---|
| 727 | 273733 integrals
|
|---|
| 728 | iter 2 energy = -132.1551165304 delta = 4.23494e-05
|
|---|
| 729 | 261684 integrals
|
|---|
| 730 | iter 3 energy = -132.1551165507 delta = 1.04713e-05
|
|---|
| 731 | 260133 integrals
|
|---|
| 732 | iter 4 energy = -132.1551165543 delta = 7.33094e-06
|
|---|
| 733 | 274583 integrals
|
|---|
| 734 | iter 5 energy = -132.1551165581 delta = 1.23115e-06
|
|---|
| 735 | 265015 integrals
|
|---|
| 736 | iter 6 energy = -132.1551165584 delta = 1.50681e-06
|
|---|
| 737 | 262341 integrals
|
|---|
| 738 | iter 7 energy = -132.1551165584 delta = 6.17859e-07
|
|---|
| 739 | 260436 integrals
|
|---|
| 740 | iter 8 energy = -132.1551165584 delta = 3.41984e-07
|
|---|
| 741 | 259903 integrals
|
|---|
| 742 | iter 9 energy = -132.1551165584 delta = 2.83973e-07
|
|---|
| 743 | 275160 integrals
|
|---|
| 744 | iter 10 energy = -132.1551165585 delta = 5.58814e-08
|
|---|
| 745 | 258607 integrals
|
|---|
| 746 | iter 11 energy = -132.1551165585 delta = 1.14679e-08
|
|---|
| 747 | 275485 integrals
|
|---|
| 748 | iter 12 energy = -132.1551165585 delta = 3.22500e-09
|
|---|
| 749 | 261598 integrals
|
|---|
| 750 | iter 13 energy = -132.1551165585 delta = 1.82851e-09
|
|---|
| 751 | 260077 integrals
|
|---|
| 752 | iter 14 energy = -132.1551165585 delta = 1.14023e-09
|
|---|
| 753 |
|
|---|
| 754 | HOMO is 12 A = -0.343878
|
|---|
| 755 | LUMO is 13 A = 0.175685
|
|---|
| 756 |
|
|---|
| 757 | total scf energy = -132.1551165585
|
|---|
| 758 |
|
|---|
| 759 | SCF::compute: gradient accuracy = 7.7588720e-08
|
|---|
| 760 |
|
|---|
| 761 | Total Gradient:
|
|---|
| 762 | 1 N -0.0000620028 0.0000001431 -0.0000307486
|
|---|
| 763 | 2 H 0.0000453601 -0.0000085765 0.0000290899
|
|---|
| 764 | 3 C -0.0000145570 -0.0000311984 -0.0000050674
|
|---|
| 765 | 4 C -0.0000147552 -0.0000197217 -0.0000074449
|
|---|
| 766 | 5 H 0.0000232487 0.0000134059 0.0000032172
|
|---|
| 767 | 6 H 0.0000030726 0.0000094448 -0.0000024771
|
|---|
| 768 | 7 H 0.0000139766 0.0000249828 0.0000040121
|
|---|
| 769 | 8 H 0.0000056571 0.0000115200 0.0000094189
|
|---|
| 770 |
|
|---|
| 771 |
|
|---|
| 772 | following mode 0
|
|---|
| 773 | lambda_p = 5.1748e-10
|
|---|
| 774 | lambda_n = -2.3085e-08
|
|---|
| 775 |
|
|---|
| 776 | Max Gradient : 0.0000620028 0.0001000000 yes
|
|---|
| 777 | Max Displacement : 0.0001318558 0.0001000000 no
|
|---|
| 778 | Gradient*Displace: 0.0000000226 0.0001000000 yes
|
|---|
| 779 |
|
|---|
| 780 | taking step of size 0.000394
|
|---|
| 781 |
|
|---|
| 782 | CLHF: changing atomic coordinates:
|
|---|
| 783 | Molecular formula: C2H5N
|
|---|
| 784 | molecule<Molecule>: (
|
|---|
| 785 | symmetry = c1
|
|---|
| 786 | unit = "angstrom"
|
|---|
| 787 | { n atoms geometry }={
|
|---|
| 788 | 1 N [ 0.5088006078 0.0466876394 -0.9568086993]
|
|---|
| 789 | 2 H [ -0.2025399521 0.1692234362 -1.6616543260]
|
|---|
| 790 | 3 C [ 0.0331414859 -0.6991583204 0.2505338860]
|
|---|
| 791 | 4 C [ -0.0643776862 0.7686036606 0.5888576811]
|
|---|
| 792 | 5 H [ 0.8602937590 1.0579760144 -0.2929547905]
|
|---|
| 793 | 6 H [ -0.8887173282 -1.2265019127 0.0879389303]
|
|---|
| 794 | 7 H [ 0.7986580426 -1.2846501843 0.7166981400]
|
|---|
| 795 | 8 H [ -1.0452589290 1.1678196668 0.3560933633]
|
|---|
| 796 | }
|
|---|
| 797 | )
|
|---|
| 798 | Atomic Masses:
|
|---|
| 799 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 800 | 1.00783 1.00783 1.00783
|
|---|
| 801 |
|
|---|
| 802 | SCF::compute: energy accuracy = 4.0168346e-10
|
|---|
| 803 |
|
|---|
| 804 | integral intermediate storage = 138316 bytes
|
|---|
| 805 | integral cache = 31850436 bytes
|
|---|
| 806 | nuclear repulsion energy = 73.7286476094
|
|---|
| 807 |
|
|---|
| 808 | Using symmetric orthogonalization.
|
|---|
| 809 | n(SO): 37
|
|---|
| 810 | Maximum orthogonalization residual = 4.59804
|
|---|
| 811 | Minimum orthogonalization residual = 0.0176304
|
|---|
| 812 | 257239 integrals
|
|---|
| 813 | iter 1 energy = -132.1551140964 delta = 1.80842e-01
|
|---|
| 814 | 273898 integrals
|
|---|
| 815 | iter 2 energy = -132.1551165593 delta = 1.37350e-05
|
|---|
| 816 | 262040 integrals
|
|---|
| 817 | iter 3 energy = -132.1551165668 delta = 5.34080e-06
|
|---|
| 818 | 262247 integrals
|
|---|
| 819 | iter 4 energy = -132.1551165690 delta = 6.51034e-06
|
|---|
| 820 | 274692 integrals
|
|---|
| 821 | iter 5 energy = -132.1551165715 delta = 7.01746e-07
|
|---|
| 822 | 263866 integrals
|
|---|
| 823 | iter 6 energy = -132.1551165716 delta = 4.92650e-07
|
|---|
| 824 | 261528 integrals
|
|---|
| 825 | iter 7 energy = -132.1551165716 delta = 2.23712e-07
|
|---|
| 826 | 275160 integrals
|
|---|
| 827 | iter 8 energy = -132.1551165716 delta = 5.95388e-08
|
|---|
| 828 | 261643 integrals
|
|---|
| 829 | iter 9 energy = -132.1551165716 delta = 2.96661e-08
|
|---|
| 830 | 259829 integrals
|
|---|
| 831 | iter 10 energy = -132.1551165716 delta = 1.31687e-08
|
|---|
| 832 | 257578 integrals
|
|---|
| 833 | iter 11 energy = -132.1551165716 delta = 8.46419e-09
|
|---|
| 834 | 275587 integrals
|
|---|
| 835 | iter 12 energy = -132.1551165716 delta = 7.83326e-10
|
|---|
| 836 | 264731 integrals
|
|---|
| 837 | iter 13 energy = -132.1551165716 delta = 6.60339e-10
|
|---|
| 838 |
|
|---|
| 839 | HOMO is 12 A = -0.343887
|
|---|
| 840 | LUMO is 13 A = 0.175673
|
|---|
| 841 |
|
|---|
| 842 | total scf energy = -132.1551165716
|
|---|
| 843 |
|
|---|
| 844 | SCF::compute: gradient accuracy = 4.0168346e-08
|
|---|
| 845 |
|
|---|
| 846 | Total Gradient:
|
|---|
| 847 | 1 N 0.0000018388 0.0000014121 0.0000222856
|
|---|
| 848 | 2 H -0.0000102311 0.0000016486 -0.0000176089
|
|---|
| 849 | 3 C -0.0000072320 -0.0000156336 -0.0000041595
|
|---|
| 850 | 4 C -0.0000043102 -0.0000028436 -0.0000064631
|
|---|
| 851 | 5 H 0.0000107922 -0.0000057960 0.0000017355
|
|---|
| 852 | 6 H -0.0000001509 0.0000031163 -0.0000017995
|
|---|
| 853 | 7 H 0.0000090703 0.0000146052 0.0000012486
|
|---|
| 854 | 8 H 0.0000002229 0.0000034910 0.0000047612
|
|---|
| 855 |
|
|---|
| 856 |
|
|---|
| 857 | following mode 0
|
|---|
| 858 | lambda_p = 6.1263e-11
|
|---|
| 859 | lambda_n = -1.9461e-08
|
|---|
| 860 |
|
|---|
| 861 | Max Gradient : 0.0000222856 0.0001000000 yes
|
|---|
| 862 | Max Displacement : 0.0003976278 0.0001000000 no
|
|---|
| 863 | Gradient*Displace: 0.0000000194 0.0001000000 yes
|
|---|
| 864 |
|
|---|
| 865 | taking step of size 0.001083
|
|---|
| 866 |
|
|---|
| 867 | CLHF: changing atomic coordinates:
|
|---|
| 868 | Molecular formula: C2H5N
|
|---|
| 869 | molecule<Molecule>: (
|
|---|
| 870 | symmetry = c1
|
|---|
| 871 | unit = "angstrom"
|
|---|
| 872 | { n atoms geometry }={
|
|---|
| 873 | 1 N [ 0.5089165516 0.0466300129 -0.9568557849]
|
|---|
| 874 | 2 H [ -0.2025699743 0.1693011858 -1.6614439104]
|
|---|
| 875 | 3 C [ 0.0331635950 -0.6991364738 0.2505290798]
|
|---|
| 876 | 4 C [ -0.0643246640 0.7686437168 0.5889124041]
|
|---|
| 877 | 5 H [ 0.8601755412 1.0580554942 -0.2930302832]
|
|---|
| 878 | 6 H [ -0.8887219402 -1.2264464532 0.0879669698]
|
|---|
| 879 | 7 H [ 0.7985977205 -1.2847529206 0.7166772065]
|
|---|
| 880 | 8 H [ -1.0452368301 1.1677054378 0.3559485032]
|
|---|
| 881 | }
|
|---|
| 882 | )
|
|---|
| 883 | Atomic Masses:
|
|---|
| 884 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 885 | 1.00783 1.00783 1.00783
|
|---|
| 886 |
|
|---|
| 887 | SCF::compute: energy accuracy = 1.7551439e-10
|
|---|
| 888 |
|
|---|
| 889 | integral intermediate storage = 138316 bytes
|
|---|
| 890 | integral cache = 31850436 bytes
|
|---|
| 891 | nuclear repulsion energy = 73.7276120196
|
|---|
| 892 |
|
|---|
| 893 | Using symmetric orthogonalization.
|
|---|
| 894 | n(SO): 37
|
|---|
| 895 | Maximum orthogonalization residual = 4.59813
|
|---|
| 896 | Minimum orthogonalization residual = 0.017631
|
|---|
| 897 | 257239 integrals
|
|---|
| 898 | iter 1 energy = -132.1551140332 delta = 1.80839e-01
|
|---|
| 899 | 273898 integrals
|
|---|
| 900 | iter 2 energy = -132.1551165481 delta = 2.39333e-05
|
|---|
| 901 | 262720 integrals
|
|---|
| 902 | iter 3 energy = -132.1551165629 delta = 9.04247e-06
|
|---|
| 903 | 262393 integrals
|
|---|
| 904 | iter 4 energy = -132.1551165672 delta = 9.42949e-06
|
|---|
| 905 | 274583 integrals
|
|---|
| 906 | iter 5 energy = -132.1551165699 delta = 1.24303e-06
|
|---|
| 907 | 262527 integrals
|
|---|
| 908 | iter 6 energy = -132.1551165699 delta = 7.45577e-07
|
|---|
| 909 | 260055 integrals
|
|---|
| 910 | iter 7 energy = -132.1551165700 delta = 2.62860e-07
|
|---|
| 911 | 274924 integrals
|
|---|
| 912 | iter 8 energy = -132.1551165700 delta = 1.11684e-07
|
|---|
| 913 | 263489 integrals
|
|---|
| 914 | iter 9 energy = -132.1551165700 delta = 1.10909e-07
|
|---|
| 915 | 260827 integrals
|
|---|
| 916 | iter 10 energy = -132.1551165700 delta = 4.22129e-08
|
|---|
| 917 | 258944 integrals
|
|---|
| 918 | iter 11 energy = -132.1551165700 delta = 2.22601e-08
|
|---|
| 919 | 275423 integrals
|
|---|
| 920 | iter 12 energy = -132.1551165700 delta = 7.34616e-09
|
|---|
| 921 | 262984 integrals
|
|---|
| 922 | iter 13 energy = -132.1551165700 delta = 6.16055e-09
|
|---|
| 923 | 263140 integrals
|
|---|
| 924 | iter 14 energy = -132.1551165700 delta = 6.69689e-09
|
|---|
| 925 | 261324 integrals
|
|---|
| 926 | iter 15 energy = -132.1551165700 delta = 3.12248e-09
|
|---|
| 927 | 258747 integrals
|
|---|
| 928 | iter 16 energy = -132.1551165700 delta = 1.60457e-09
|
|---|
| 929 | 257652 integrals
|
|---|
| 930 | iter 17 energy = -132.1551165700 delta = 1.11934e-09
|
|---|
| 931 | 257324 integrals
|
|---|
| 932 | iter 18 energy = -132.1551165700 delta = 1.04917e-09
|
|---|
| 933 | 275587 integrals
|
|---|
| 934 | iter 19 energy = -132.1551165700 delta = 7.06106e-10
|
|---|
| 935 | 263630 integrals
|
|---|
| 936 | iter 20 energy = -132.1551165700 delta = 4.75327e-10
|
|---|
| 937 | 262552 integrals
|
|---|
| 938 | iter 21 energy = -132.1551165700 delta = 3.20191e-10
|
|---|
| 939 | 261390 integrals
|
|---|
| 940 | iter 22 energy = -132.1551165700 delta = 2.15650e-10
|
|---|
| 941 |
|
|---|
| 942 | HOMO is 12 A = -0.343903
|
|---|
| 943 | LUMO is 13 A = 0.175617
|
|---|
| 944 |
|
|---|
| 945 | total scf energy = -132.1551165700
|
|---|
| 946 |
|
|---|
| 947 | SCF::compute: gradient accuracy = 1.7551439e-08
|
|---|
| 948 |
|
|---|
| 949 | Total Gradient:
|
|---|
| 950 | 1 N -0.0000079704 -0.0000086423 -0.0000418482
|
|---|
| 951 | 2 H 0.0000224062 0.0000001356 0.0000393721
|
|---|
| 952 | 3 C -0.0000183006 -0.0000043159 -0.0000085236
|
|---|
| 953 | 4 C 0.0000152939 0.0000169068 -0.0000014471
|
|---|
| 954 | 5 H -0.0000132134 0.0000030432 0.0000122824
|
|---|
| 955 | 6 H 0.0000020378 -0.0000017672 0.0000046931
|
|---|
| 956 | 7 H 0.0000022929 0.0000007802 -0.0000011144
|
|---|
| 957 | 8 H -0.0000025463 -0.0000061404 -0.0000034142
|
|---|
| 958 | NOTICE: maxabs_gradient increased from 1.7551e-05 to 2.4751e-05
|
|---|
| 959 |
|
|---|
| 960 |
|
|---|
| 961 | following mode 0
|
|---|
| 962 | lambda_p = 1.0231e-09
|
|---|
| 963 | lambda_n = -1.4615e-08
|
|---|
| 964 |
|
|---|
| 965 | Max Gradient : 0.0000418482 0.0001000000 yes
|
|---|
| 966 | Max Displacement : 0.0002492857 0.0001000000 no
|
|---|
| 967 | Gradient*Displace: 0.0000000136 0.0001000000 yes
|
|---|
| 968 |
|
|---|
| 969 | taking step of size 0.000591
|
|---|
| 970 |
|
|---|
| 971 | CLHF: changing atomic coordinates:
|
|---|
| 972 | Molecular formula: C2H5N
|
|---|
| 973 | molecule<Molecule>: (
|
|---|
| 974 | symmetry = c1
|
|---|
| 975 | unit = "angstrom"
|
|---|
| 976 | { n atoms geometry }={
|
|---|
| 977 | 1 N [ 0.5088593060 0.0466663823 -0.9568303806]
|
|---|
| 978 | 2 H [ -0.2025549788 0.1692330256 -1.6615758268]
|
|---|
| 979 | 3 C [ 0.0331635560 -0.6991418801 0.2505368635]
|
|---|
| 980 | 4 C [ -0.0643464055 0.7686249559 0.5888848946]
|
|---|
| 981 | 5 H [ 0.8602227998 1.0580411288 -0.2929858900]
|
|---|
| 982 | 6 H [ -0.8887156963 -1.2264577476 0.0879491045]
|
|---|
| 983 | 7 H [ 0.7986167831 -1.2847283205 0.7166896000]
|
|---|
| 984 | 8 H [ -1.0452453644 1.1677624554 0.3560358196]
|
|---|
| 985 | }
|
|---|
| 986 | )
|
|---|
| 987 | Atomic Masses:
|
|---|
| 988 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 989 | 1.00783 1.00783 1.00783
|
|---|
| 990 |
|
|---|
| 991 | SCF::compute: energy accuracy = 2.4750637e-10
|
|---|
| 992 |
|
|---|
| 993 | integral intermediate storage = 138316 bytes
|
|---|
| 994 | integral cache = 31850436 bytes
|
|---|
| 995 | nuclear repulsion energy = 73.7280721408
|
|---|
| 996 |
|
|---|
| 997 | Using symmetric orthogonalization.
|
|---|
| 998 | n(SO): 37
|
|---|
| 999 | Maximum orthogonalization residual = 4.59807
|
|---|
| 1000 | Minimum orthogonalization residual = 0.0176306
|
|---|
| 1001 | 257239 integrals
|
|---|
| 1002 | iter 1 energy = -132.1551140870 delta = 1.80849e-01
|
|---|
| 1003 | 273898 integrals
|
|---|
| 1004 | iter 2 energy = -132.1551165652 delta = 2.05942e-05
|
|---|
| 1005 | 261947 integrals
|
|---|
| 1006 | iter 3 energy = -132.1551165729 delta = 4.53121e-06
|
|---|
| 1007 | 261999 integrals
|
|---|
| 1008 | iter 4 energy = -132.1551165754 delta = 5.20486e-06
|
|---|
| 1009 | 274692 integrals
|
|---|
| 1010 | iter 5 energy = -132.1551165770 delta = 6.90854e-07
|
|---|
| 1011 | 262498 integrals
|
|---|
| 1012 | iter 6 energy = -132.1551165771 delta = 2.91213e-07
|
|---|
| 1013 | 260819 integrals
|
|---|
| 1014 | iter 7 energy = -132.1551165771 delta = 1.81694e-07
|
|---|
| 1015 | 259127 integrals
|
|---|
| 1016 | iter 8 energy = -132.1551165771 delta = 1.00385e-07
|
|---|
| 1017 | 275160 integrals
|
|---|
| 1018 | iter 9 energy = -132.1551165771 delta = 6.02424e-08
|
|---|
| 1019 | 263049 integrals
|
|---|
| 1020 | iter 10 energy = -132.1551165771 delta = 4.76882e-08
|
|---|
| 1021 | 256892 integrals
|
|---|
| 1022 | iter 11 energy = -132.1551165771 delta = 6.97939e-09
|
|---|
| 1023 | 256810 integrals
|
|---|
| 1024 | iter 12 energy = -132.1551165771 delta = 6.35911e-09
|
|---|
| 1025 | 256940 integrals
|
|---|
| 1026 | iter 13 energy = -132.1551165771 delta = 7.27317e-09
|
|---|
| 1027 | 256663 integrals
|
|---|
| 1028 | iter 14 energy = -132.1551165771 delta = 6.30554e-09
|
|---|
| 1029 | 275587 integrals
|
|---|
| 1030 | iter 15 energy = -132.1551165771 delta = 6.81456e-10
|
|---|
| 1031 | 265921 integrals
|
|---|
| 1032 | iter 16 energy = -132.1551165771 delta = 1.19480e-09
|
|---|
| 1033 | 265014 integrals
|
|---|
| 1034 | iter 17 energy = -132.1551165771 delta = 8.11959e-10
|
|---|
| 1035 | 263927 integrals
|
|---|
| 1036 | iter 18 energy = -132.1551165771 delta = 5.48177e-10
|
|---|
| 1037 | 263004 integrals
|
|---|
| 1038 | iter 19 energy = -132.1551165771 delta = 3.69959e-10
|
|---|
| 1039 | 261866 integrals
|
|---|
| 1040 | iter 20 energy = -132.1551165771 delta = 2.50071e-10
|
|---|
| 1041 |
|
|---|
| 1042 | HOMO is 12 A = -0.343895
|
|---|
| 1043 | LUMO is 13 A = 0.175645
|
|---|
| 1044 |
|
|---|
| 1045 | total scf energy = -132.1551165771
|
|---|
| 1046 |
|
|---|
| 1047 | SCF::compute: gradient accuracy = 2.4750637e-08
|
|---|
| 1048 |
|
|---|
| 1049 | Total Gradient:
|
|---|
| 1050 | 1 N 0.0000055458 -0.0000017142 -0.0000003967
|
|---|
| 1051 | 2 H -0.0000027321 0.0000012642 -0.0000008647
|
|---|
| 1052 | 3 C -0.0000081973 -0.0000054747 -0.0000025410
|
|---|
| 1053 | 4 C 0.0000026269 0.0000047810 0.0000005589
|
|---|
| 1054 | 5 H -0.0000007757 -0.0000023240 0.0000025560
|
|---|
| 1055 | 6 H 0.0000005787 0.0000002180 0.0000005241
|
|---|
| 1056 | 7 H 0.0000034753 0.0000044198 -0.0000000575
|
|---|
| 1057 | 8 H -0.0000005216 -0.0000011699 0.0000002208
|
|---|
| 1058 |
|
|---|
| 1059 |
|
|---|
| 1060 | following mode 0
|
|---|
| 1061 | lambda_p = 4.333e-13
|
|---|
| 1062 | lambda_n = 1.5238e-10
|
|---|
| 1063 |
|
|---|
| 1064 | Max Gradient : 0.0000081973 0.0001000000 yes
|
|---|
| 1065 | Max Displacement : 0.0000289486 0.0001000000 yes
|
|---|
| 1066 | Gradient*Displace: 0.0000000005 0.0001000000 yes
|
|---|
| 1067 |
|
|---|
| 1068 | All convergence criteria have been met.
|
|---|
| 1069 | The optimization has converged.
|
|---|
| 1070 |
|
|---|
| 1071 | Value of the MolecularEnergy: -132.1551165771
|
|---|
| 1072 |
|
|---|
| 1073 | Function Parameters:
|
|---|
| 1074 | value_accuracy = 1.690905e-10 (2.475064e-10) (computed)
|
|---|
| 1075 | gradient_accuracy = 1.690905e-08 (2.475064e-08) (computed)
|
|---|
| 1076 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 1077 |
|
|---|
| 1078 | Molecular Coordinates:
|
|---|
| 1079 | IntMolecularCoor Parameters:
|
|---|
| 1080 | update_bmat = no
|
|---|
| 1081 | scale_bonds = 1
|
|---|
| 1082 | scale_bends = 1
|
|---|
| 1083 | scale_tors = 1
|
|---|
| 1084 | scale_outs = 1
|
|---|
| 1085 | symmetry_tolerance = 1.000000e-05
|
|---|
| 1086 | simple_tolerance = 1.000000e-03
|
|---|
| 1087 | coordinate_tolerance = 1.000000e-07
|
|---|
| 1088 | have_fixed_values = 0
|
|---|
| 1089 | max_update_steps = 100
|
|---|
| 1090 | max_update_disp = 0.500000
|
|---|
| 1091 | have_fixed_values = 0
|
|---|
| 1092 |
|
|---|
| 1093 | Molecular formula: C2H5N
|
|---|
| 1094 | molecule<Molecule>: (
|
|---|
| 1095 | symmetry = c1
|
|---|
| 1096 | unit = "angstrom"
|
|---|
| 1097 | { n atoms geometry }={
|
|---|
| 1098 | 1 N [ 0.5088593060 0.0466663823 -0.9568303806]
|
|---|
| 1099 | 2 H [ -0.2025549788 0.1692330256 -1.6615758268]
|
|---|
| 1100 | 3 C [ 0.0331635560 -0.6991418801 0.2505368635]
|
|---|
| 1101 | 4 C [ -0.0643464055 0.7686249559 0.5888848946]
|
|---|
| 1102 | 5 H [ 0.8602227998 1.0580411288 -0.2929858900]
|
|---|
| 1103 | 6 H [ -0.8887156963 -1.2264577476 0.0879491045]
|
|---|
| 1104 | 7 H [ 0.7986167831 -1.2847283205 0.7166896000]
|
|---|
| 1105 | 8 H [ -1.0452453644 1.1677624554 0.3560358196]
|
|---|
| 1106 | }
|
|---|
| 1107 | )
|
|---|
| 1108 | Atomic Masses:
|
|---|
| 1109 | 14.00307 1.00783 12.00000 12.00000 1.00783
|
|---|
| 1110 | 1.00783 1.00783 1.00783
|
|---|
| 1111 |
|
|---|
| 1112 | Bonds:
|
|---|
| 1113 | STRE s1 1.00886 1 2 N-H
|
|---|
| 1114 | STRE s2 1.49675 1 3 N-C
|
|---|
| 1115 | STRE s3 1.50941 3 4 C-C
|
|---|
| 1116 | STRE s4 1.25977 1 5 N-H
|
|---|
| 1117 | STRE s5 1.31007 4 5 C-H
|
|---|
| 1118 | STRE s6 1.07441 3 6 C-H
|
|---|
| 1119 | STRE s7 1.07057 3 7 C-H
|
|---|
| 1120 | STRE s8 1.08429 4 8 C-H
|
|---|
| 1121 | Bends:
|
|---|
| 1122 | BEND b1 113.57311 2 1 3 H-N-C
|
|---|
| 1123 | BEND b2 73.54953 1 3 4 N-C-C
|
|---|
| 1124 | BEND b3 88.88404 1 5 4 N-H-C
|
|---|
| 1125 | BEND b4 117.85603 2 1 5 H-N-H
|
|---|
| 1126 | BEND b5 93.64672 3 1 5 C-N-H
|
|---|
| 1127 | BEND b6 91.05073 3 4 5 C-C-H
|
|---|
| 1128 | BEND b7 113.27760 1 3 6 N-C-H
|
|---|
| 1129 | BEND b8 117.11290 4 3 6 C-C-H
|
|---|
| 1130 | BEND b9 113.36294 1 3 7 N-C-H
|
|---|
| 1131 | BEND b10 118.71659 4 3 7 C-C-H
|
|---|
| 1132 | BEND b11 114.26276 6 3 7 H-C-H
|
|---|
| 1133 | BEND b12 111.60808 3 4 8 C-C-H
|
|---|
| 1134 | BEND b13 114.36607 5 4 8 H-C-H
|
|---|
| 1135 | Torsions:
|
|---|
| 1136 | TORS t1 -96.93559 2 1 3 4 H-N-C-C
|
|---|
| 1137 | TORS t2 25.65528 5 1 3 4 H-N-C-C
|
|---|
| 1138 | TORS t3 -24.55455 1 3 4 5 N-C-C-H
|
|---|
| 1139 | TORS t4 92.25902 1 3 4 8 N-C-C-H
|
|---|
| 1140 | TORS t5 90.55138 2 1 5 4 H-N-H-C
|
|---|
| 1141 | TORS t6 -28.58784 3 1 5 4 C-N-H-C
|
|---|
| 1142 | TORS t7 28.26884 3 4 5 1 C-C-H-N
|
|---|
| 1143 | TORS t8 -86.10187 8 4 5 1 H-C-H-N
|
|---|
| 1144 | Out of Plane:
|
|---|
| 1145 | OUT o1 50.55446 2 1 3 5 H-N-C-H
|
|---|
| 1146 | OUT o2 -56.07405 8 4 3 5 H-C-C-H
|
|---|
| 1147 | Followed:
|
|---|
| 1148 | SUM -0.0950637813
|
|---|
| 1149 | 1.0000000000 STRE 1.25977 1 5 N-H
|
|---|
| 1150 | -1.0000000000 STRE 1.31007 4 5 C-H
|
|---|
| 1151 |
|
|---|
| 1152 | SymmMolecularCoor Parameters:
|
|---|
| 1153 | change_coordinates = no
|
|---|
| 1154 | transform_hessian = yes
|
|---|
| 1155 | max_kappa2 = 10.000000
|
|---|
| 1156 |
|
|---|
| 1157 | GaussianBasisSet:
|
|---|
| 1158 | nbasis = 37
|
|---|
| 1159 | nshell = 19
|
|---|
| 1160 | nprim = 33
|
|---|
| 1161 | name = "3-21G"
|
|---|
| 1162 | Natural Population Analysis:
|
|---|
| 1163 | n atom charge ne(S) ne(P)
|
|---|
| 1164 | 1 N -0.768285 3.517149 4.251136
|
|---|
| 1165 | 2 H 0.397146 0.602854
|
|---|
| 1166 | 3 C -0.294188 3.060731 3.233457
|
|---|
| 1167 | 4 C -0.401515 3.359486 3.042029
|
|---|
| 1168 | 5 H 0.413848 0.586152
|
|---|
| 1169 | 6 H 0.227451 0.772549
|
|---|
| 1170 | 7 H 0.240923 0.759077
|
|---|
| 1171 | 8 H 0.184619 0.815381
|
|---|
| 1172 |
|
|---|
| 1173 | SCF Parameters:
|
|---|
| 1174 | maxiter = 40
|
|---|
| 1175 | density_reset_frequency = 10
|
|---|
| 1176 | level_shift = 0.000000
|
|---|
| 1177 |
|
|---|
| 1178 | CLSCF Parameters:
|
|---|
| 1179 | charge = 0
|
|---|
| 1180 | ndocc = 12
|
|---|
| 1181 | docc = [ 12 ]
|
|---|
| 1182 |
|
|---|
| 1183 | The following keywords in "optts_az2scf321gc1opt.in" were ignored:
|
|---|
| 1184 | mpqc:mole:guess_wavefunction:multiplicity
|
|---|
| 1185 | mpqc:mole:multiplicity
|
|---|
| 1186 |
|
|---|
| 1187 | CPU Wall
|
|---|
| 1188 | mpqc: 18.03 19.69
|
|---|
| 1189 | NAO: 0.01 0.02
|
|---|
| 1190 | calc: 17.84 19.49
|
|---|
| 1191 | compute gradient: 8.31 9.32
|
|---|
| 1192 | nuc rep: 0.00 0.00
|
|---|
| 1193 | one electron gradient: 0.85 0.86
|
|---|
| 1194 | overlap gradient: 0.20 0.18
|
|---|
| 1195 | two electron gradient: 7.26 8.28
|
|---|
| 1196 | contribution: 6.20 7.21
|
|---|
| 1197 | start thread: 6.19 6.18
|
|---|
| 1198 | stop thread: 0.00 1.01
|
|---|
| 1199 | setup: 1.06 1.07
|
|---|
| 1200 | vector: 9.16 9.83
|
|---|
| 1201 | density: 0.14 0.13
|
|---|
| 1202 | evals: 0.64 0.59
|
|---|
| 1203 | extrap: 0.44 0.51
|
|---|
| 1204 | fock: 7.12 7.69
|
|---|
| 1205 | accum: 0.00 0.00
|
|---|
| 1206 | ao_gmat: 6.83 7.47
|
|---|
| 1207 | start thread: 6.77 7.02
|
|---|
| 1208 | stop thread: 0.01 0.42
|
|---|
| 1209 | init pmax: 0.01 0.02
|
|---|
| 1210 | local data: 0.09 0.06
|
|---|
| 1211 | setup: 0.01 0.01
|
|---|
| 1212 | sum: 0.00 0.00
|
|---|
| 1213 | symm: 0.11 0.09
|
|---|
| 1214 | vector: 0.23 0.26
|
|---|
| 1215 | density: 0.00 0.00
|
|---|
| 1216 | evals: 0.01 0.01
|
|---|
| 1217 | extrap: 0.01 0.01
|
|---|
| 1218 | fock: 0.16 0.19
|
|---|
| 1219 | accum: 0.00 0.00
|
|---|
| 1220 | ao_gmat: 0.14 0.18
|
|---|
| 1221 | start thread: 0.14 0.17
|
|---|
| 1222 | stop thread: 0.00 0.01
|
|---|
| 1223 | init pmax: 0.00 0.00
|
|---|
| 1224 | local data: 0.00 0.00
|
|---|
| 1225 | setup: 0.00 0.00
|
|---|
| 1226 | sum: 0.00 0.00
|
|---|
| 1227 | symm: 0.01 0.00
|
|---|
| 1228 | input: 0.17 0.17
|
|---|
| 1229 |
|
|---|
| 1230 | End Time: Sat Apr 6 14:10:52 2002
|
|---|
| 1231 |
|
|---|
