1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608
|
$ Basis = aug-cc-pV(5+d)Z
$
$ Supported Elements
$ Al Si P S Cl Ar
$
$ REFERENCES
$ Elements References
$ -------- ----------
$ Al - Ar: T. H. Dunning, Jr., K.A. Peterson and A.K. Wilson,
$ J. Chem. Phys., 114, 2944 (2001).
$
$ Polarization and/or diffuse functions
$ Elements References
$ -------- ---------
$ Al- Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson,
$ J. Chem. Phys., 114, 9244 (2001)
$
************************************************************************
a 13
$ ALUMINUM (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]
$ ALUMINUM (1s,1p,1d,1f,1g,1h)
$ S-TYPE FUNCTIONS
21 8 0
3269000.000 0.00000214 -0.00000056 0.00000013 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
489400.00000 0.00001663 -0.00000432 0.00000100 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
111400.00000 0.00008752 -0.00002274 0.00000525 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
31560.00000 0.00036899 -0.00009601 0.00002214 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
10320.00000 0.00133903 -0.00034838 0.00008055 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3731.00000000 0.00435636 -0.00113836 0.00026251 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1456.00000000 0.01289550 -0.00338744 0.00078422 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
604.10000000 0.03482010 -0.00931505 0.00215039 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
263.50000000 0.08435300 -0.02330230 0.00541974 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
119.80000000 0.17590700 -0.05234860 0.01216860 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
56.32000000 0.29209100 -0.09994990 0.02368230 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
27.19000000 0.32822000 -0.15056000 0.03609370 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
13.26000000 0.18692700 -0.11912100 0.03032840 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
6.05200000 0.03104300 0.10809100 -0.03090340 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
2.98100000 -0.00050892 0.41112900 -0.11912600 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1.47600000 0.00148836 0.45721400 -0.21114500 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.73340000 -0.00027824 0.17593800 -0.15794400 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.24470000 0.00011875 0.00770610 0.33903800 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000
0.10880000 -0.00006615 -0.00166168 0.61309700 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000
0.04672000 0.00001760 0.00044535 0.23516800 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000
0.01770000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000
$ P-TYPE FUNCTIONS
13 7 0
1461.00000000 0.00020861 -0.00003719 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
346.20000000 0.00181005 -0.00032856 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
112.20000000 0.00973433 -0.00174264 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
42.51000000 0.03782660 -0.00694828 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
17.72000000 0.11089800 -0.02028070 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
7.85200000 0.23429500 -0.04486570 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
3.57100000 0.34524500 -0.06432780 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
1.63700000 0.33143000 -0.07526660 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.73820000 0.14706400 0.00061601 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.25770000 0.01214110 0.28781900 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000
0.09773000 -0.00087164 0.54303000 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000
0.03690000 0.00043796 0.30186500 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000
0.01150000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000
$ D-TYPE FUNCTIONS
6 6 0
2.63900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.58800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.38000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.18000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.07280000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.02540000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
0.13000000 1.00000000 0.00000000 0.00000000 0.00000000
0.25800000 0.00000000 1.00000000 0.00000000 0.00000000
0.51300000 0.00000000 0.00000000 1.00000000 0.00000000
0.05090000 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
0.25200000 1.00000000 0.00000000 0.00000000
0.54300000 0.00000000 1.00000000 0.00000000
0.10690000 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
0.44600000 1.00000000 0.00000000
0.22700000 0.00000000 1.00000000
a 14
$ SILICON (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]
$ SILICON (1s,1p,1d,1f,1g,1h)
$ S-TYPE FUNCTIONS
21 8 0
3948000.000 0.00000204 -0.00000054 0.00000014 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
591100.00000 0.00001584 -0.00000422 0.00000108 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
134500.00000 0.00008336 -0.00002218 0.00000569 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
38120.00000 0.00035136 -0.00009360 0.00002395 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
12460.00000 0.00127660 -0.00034012 0.00008724 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
4504.00000000 0.00415191 -0.00111061 0.00028416 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1758.00000000 0.01230300 -0.00330878 0.00084984 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
729.10000000 0.03331020 -0.00911602 0.00233527 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
318.00000000 0.08098450 -0.02287900 0.00590466 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
144.60000000 0.17029000 -0.05171190 0.01334610 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
67.97000000 0.28687900 -0.09990910 0.02628890 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
32.82000000 0.33034000 -0.15274700 0.04074260 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
16.03000000 0.19660200 -0.12750800 0.03614760 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
7.39600000 0.03545350 0.09469630 -0.03039230 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3.66100000 -0.00053520 0.41403600 -0.13596100 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1.82300000 0.00161465 0.46793400 -0.25014400 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.91470000 -0.00037274 0.17392700 -0.15805000 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.33930000 0.00014623 0.00843895 0.36965500 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000
0.15000000 -0.00007894 -0.00099807 0.61771800 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000
0.06438000 0.00001928 0.00036210 0.22251400 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000
0.02600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000
$ P-TYPE FUNCTIONS
13 7 0
1780.00000000 0.00020121 -0.00004272 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
421.80000000 0.00174937 -0.00037704 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
136.70000000 0.00948141 -0.00202240 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
51.81000000 0.03723130 -0.00812833 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
21.60000000 0.11076300 -0.02422720 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
9.56300000 0.23793300 -0.05438250 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
4.35000000 0.35369100 -0.07990510 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
2.00600000 0.32883900 -0.08889580 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.92050000 0.13237300 0.01839970 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.35000000 0.01033000 0.33509600 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000
0.13810000 -0.00015030 0.53228800 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000
0.05338000 0.00026581 0.25437400 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000
0.01920000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000
$ D-TYPE FUNCTIONS
6 6 0
3.73800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.89300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.53300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.25800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.10500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.03900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
0.16900000 1.00000000 0.00000000 0.00000000 0.00000000
0.34100000 0.00000000 1.00000000 0.00000000 0.00000000
0.68800000 0.00000000 0.00000000 1.00000000 0.00000000
0.07350000 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
0.32000000 1.00000000 0.00000000 0.00000000
0.70500000 0.00000000 1.00000000 0.00000000
0.15100000 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
0.58300000 1.00000000 0.00000000
0.32300000 0.00000000 1.00000000
a 15
$ PHOSPHORUS (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]
$ PHOSPHORUS (1s,1p,1d,1f,1g,1h)
$ S-TYPE FUNCTIONS
21 8 0
4666000.000 0.00000197 -0.00000053 0.00000015 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
698600.00000 0.00001530 -0.00000415 0.00000114 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
159000.00000 0.00008048 -0.00002185 0.00000601 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
45040.00000 0.00033974 -0.00009233 0.00002534 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
14720.00000 0.00123291 -0.00033511 0.00009216 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
5323.00000000 0.00401345 -0.00109508 0.00030056 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
2076.00000000 0.01191240 -0.00326798 0.00089988 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
861.10000000 0.03225110 -0.00899951 0.00247354 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
375.70000000 0.07866430 -0.02265280 0.00626812 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
170.80000000 0.16645800 -0.05146500 0.01425980 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
80.29000000 0.28303900 -0.10018600 0.02827690 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
38.77000000 0.33194200 -0.15507500 0.04451240 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
18.93000000 0.20335200 -0.13381800 0.04072170 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
8.79600000 0.03831830 0.08783610 -0.03019080 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
4.35800000 -0.00038472 0.42258100 -0.15289400 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
2.17400000 0.00158744 0.47489900 -0.28241100 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1.09500000 -0.00041338 0.16500200 -0.14852200 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.44000000 0.00015284 0.00846862 0.39356300 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000
0.19450000 -0.00008270 -0.00029176 0.61732700 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000
0.08376000 0.00001841 0.00028534 0.21461200 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000
0.03350000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000
$ P-TYPE FUNCTIONS
13 7 0
2010.00000000 0.00021592 -0.00005114 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
476.30000000 0.00187536 -0.00044836 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
154.40000000 0.01017420 -0.00242340 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
58.51000000 0.03998560 -0.00969826 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
24.40000000 0.11856300 -0.02909650 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
10.80000000 0.25181600 -0.06417260 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
4.91300000 0.36656500 -0.09450710 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
2.26900000 0.31617700 -0.09347000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
1.04300000 0.10470000 0.05206110 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.43130000 0.00609862 0.37462400 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000
0.17670000 0.00050208 0.50909700 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000
0.07009000 -0.00002956 0.21511600 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000
0.02530000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000
$ D-TYPE FUNCTIONS
6 6 0
5.10300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.25400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.72400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.35400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.14400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.05370000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
0.21900000 1.00000000 0.00000000 0.00000000 0.00000000
0.45000000 0.00000000 1.00000000 0.00000000 0.00000000
0.92300000 0.00000000 0.00000000 1.00000000 0.00000000
0.09500000 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
0.41200000 1.00000000 0.00000000 0.00000000
0.90300000 0.00000000 1.00000000 0.00000000
0.18400000 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
0.74500000 1.00000000 0.00000000
0.37200000 0.00000000 1.00000000
a 16
$ SULFUR (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]
$ SULFUR (1s,1p,1d,1f,1g,1h)
$ S-TYPE FUNCTIONS
21 8 0
5481000.000 0.00000189 -0.00000052 0.00000015 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
820600.00000 0.00001472 -0.00000407 0.00000118 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
186700.00000 0.00007751 -0.00002141 0.00000622 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
52880.00000 0.00032722 -0.00009045 0.00002624 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
17250.00000 0.00119365 -0.00033008 0.00009590 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
6226.00000000 0.00388393 -0.00107782 0.00031268 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
2429.00000000 0.01153360 -0.00321874 0.00093632 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1007.00000000 0.03127480 -0.00887217 0.00257790 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
439.50000000 0.07643870 -0.02237710 0.00654121 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
199.80000000 0.16270000 -0.05105770 0.01496300 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
93.92000000 0.27932800 -0.10022500 0.02989400 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
45.34000000 0.33314500 -0.15679500 0.04769460 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
22.15000000 0.20983600 -0.13974800 0.04495560 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
10.34000000 0.04159740 0.08100590 -0.02930090 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
5.11900000 -0.00045055 0.43088300 -0.16891600 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
2.55300000 0.00168855 0.48168800 -0.31101400 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1.28200000 -0.00051724 0.15686200 -0.13649100 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.54500000 0.00018877 0.00788814 0.42319500 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000
0.24110000 -0.00009977 0.00039353 0.61388800 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000
0.10350000 0.00002090 0.00022376 0.20047300 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000
0.04200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000
$ P-TYPE FUNCTIONS
13 7 0
2200.00000000 0.00023905 -0.00006086 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
521.40000000 0.00207686 -0.00053042 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
169.00000000 0.01123630 -0.00287915 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
64.05000000 0.04406900 -0.01143970 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
26.72000000 0.12916800 -0.03427640 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
11.83000000 0.26908300 -0.07358110 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
5.37800000 0.37861100 -0.10778200 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
2.48200000 0.29677900 -0.08797690 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
1.11600000 0.07796760 0.10826100 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.48480000 0.00205193 0.40708200 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000
0.20060000 0.00143602 0.46899400 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000
0.07951000 -0.00005960 0.18487700 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000
0.02940000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000
$ D-TYPE FUNCTIONS
6 6 0
6.51000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.59000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.88600000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.43800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.17700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.06640000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
0.25500000 1.00000000 0.00000000 0.00000000 0.00000000
0.52900000 0.00000000 1.00000000 0.00000000 0.00000000
1.09600000 0.00000000 0.00000000 1.00000000 0.00000000
0.11880000 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
0.46300000 1.00000000 0.00000000 0.00000000
1.07100000 0.00000000 1.00000000 0.00000000
0.22000000 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
0.87200000 1.00000000 0.00000000
0.47200000 0.00000000 1.00000000
a 17
$ CHLORINE (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]
$ CHLORINE (1s,1p,1d,1f,1g,1h)
$ S-TYPE FUNCTIONS
21 8 0
6410000.000 0.00000181 -0.00000051 0.00000015 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
959600.00000 0.00001411 -0.00000396 0.00000120 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
218300.00000 0.00007424 -0.00002081 0.00000630 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
61810.00000 0.00031413 -0.00008812 0.00002664 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
20140.00000 0.00114642 -0.00032174 0.00009742 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
7264.00000000 0.00373888 -0.00105277 0.00031836 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
2832.00000000 0.01109460 -0.00314183 0.00095238 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1175.00000000 0.03011520 -0.00866363 0.00262430 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
512.60000000 0.07391450 -0.02193530 0.00668160 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
233.00000000 0.15825800 -0.05025840 0.01535950 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
109.50000000 0.27475300 -0.09954140 0.03094320 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
52.86000000 0.33406600 -0.15764700 0.05006380 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
25.84000000 0.21758900 -0.14602400 0.04897820 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
12.17000000 0.04572780 0.06922300 -0.02608070 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
6.03000000 -0.00013474 0.43041200 -0.17842600 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3.01200000 0.00163933 0.49080200 -0.33232400 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1.51100000 -0.00052221 0.15839000 -0.13200800 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.66040000 0.00018065 0.00839885 0.44055600 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000
0.29260000 -0.00009993 0.00076848 0.61189100 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000
0.12540000 0.00001922 0.00022715 0.19317200 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000
0.04790000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000
$ P-TYPE FUNCTIONS
13 7 0
2548.00000000 0.00023570 -0.00006354 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
603.70000000 0.00205158 -0.00055326 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
195.60000000 0.01115430 -0.00302795 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
74.15000000 0.04398160 -0.01206500 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
30.94000000 0.12999400 -0.03663480 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
13.69000000 0.27295900 -0.07907640 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
6.22900000 0.38369000 -0.11742200 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
2.87800000 0.29187000 -0.08609430 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
1.28200000 0.07044640 0.14030800 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.56410000 0.00128761 0.42233600 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000
0.23480000 0.00182623 0.44636300 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000
0.09312000 0.00001990 0.16663400 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000
0.03480000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000
$ D-TYPE FUNCTIONS
6 6 0
8.39900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2.03000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.09700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.54900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.22100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.08360000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
0.32000000 1.00000000 0.00000000 0.00000000 0.00000000
0.65600000 0.00000000 1.00000000 0.00000000 0.00000000
1.34500000 0.00000000 0.00000000 1.00000000 0.00000000
0.16400000 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
0.55600000 1.00000000 0.00000000 0.00000000
1.30200000 0.00000000 1.00000000 0.00000000
0.27700000 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
1.05300000 1.00000000 0.00000000
0.60700000 0.00000000 1.00000000
a 18
$ ARGON (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h]
$ ARGON (1s,1p,1d,1f,1g,1h)
$ S-TYPE FUNCTIONS
21 8 0
7401000.000 0.00000175 -0.00000052 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1108000.000 0.00001361 -0.00000405 0.00000002 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
252100.00000 0.00007163 -0.00002130 0.00000010 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
71380.00000 0.00030304 -0.00009017 0.00000038 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
23260.00000 0.00110610 -0.00032937 0.00000151 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
8390.00000000 0.00360679 -0.00107715 0.00000459 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3271.00000000 0.01071340 -0.00321892 0.00001550 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1357.00000000 0.02910740 -0.00887845 0.00004067 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
592.00000000 0.07166170 -0.02255450 0.00013134 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
269.10000000 0.15414400 -0.05184530 0.00033268 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
126.50000000 0.27042300 -0.10372200 0.00106670 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
61.03000000 0.33486200 -0.16659500 0.00257210 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
29.86000000 0.22434700 -0.16016500 0.00483584 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
14.17000000 0.05000810 0.06236540 -0.00385728 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
7.02200000 0.00014973 0.46553400 -0.04761250 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
3.51100000 0.00210369 0.58156400 -0.18295700 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1.75800000 -0.00041073 0.19136900 -0.07328200 1.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.78410000 -0.00088862 -0.12856600 0.43482200 0.00000000 1.00000000 0.00000000
0.00000000 0.00000000
0.34800000 -0.00156236 -0.18321600 0.58171100 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000
0.14910000 -0.00042684 -0.05662660 0.17937300 0.00000000 0.00000000 0.00000000
1.00000000 0.00000000
0.05380000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 1.00000000
$ P-TYPE FUNCTIONS
13 7 0
2927.00000000 0.00018834 -0.00015021 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
693.50000000 0.00164288 -0.00130928 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
224.70000000 0.00894893 -0.00716501 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
85.17000000 0.03551110 -0.02857230 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
35.53000000 0.10514700 -0.08601580 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
15.73000000 0.22155200 -0.18399600 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
7.16500000 0.30841200 -0.26584400 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
3.32200000 0.23220300 -0.18874100 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000
1.47800000 0.12447800 0.12537800 1.00000000 0.00000000 0.00000000 0.00000000
0.00000000
0.65520000 0.16831000 0.39724600 0.00000000 1.00000000 0.00000000 0.00000000
0.00000000
0.27510000 0.16829200 0.39465800 0.00000000 0.00000000 1.00000000 0.00000000
0.00000000
0.10970000 0.05979810 0.14191700 0.00000000 0.00000000 0.00000000 1.00000000
0.00000000
0.04020000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000
$ D-TYPE FUNCTIONS
6 6 0
10.51800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2.51600000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.33200000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.67300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.27000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.09780000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
0.40800000 1.00000000 0.00000000 0.00000000 0.00000000
0.82500000 0.00000000 1.00000000 0.00000000 0.00000000
1.66800000 0.00000000 0.00000000 1.00000000 0.00000000
0.20900000 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
0.66500000 1.00000000 0.00000000 0.00000000
1.56200000 0.00000000 1.00000000 0.00000000
0.33400000 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
1.26400000 1.00000000 0.00000000
0.74200000 0.00000000 1.00000000
|