/usr/share/ergo/basis/ano-2 is in ergo 3.4.0-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 = ano-2
************************************************************************
/Na.ano.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* Na Sodium atom *
* Basic primitive: 16s,11p - SCF optimized *
* 4d,3f - SDCI optimized for Na2 *
* Augmented: 1s with exponent 0.40x lowest exponent *
* 1p with exponent 0.40x lowest exponent *
* 1d with exponent 0.40x lowest exponent *
* 1f with exponent 0.40x lowest exponent *
* *
* Contraction: State Field Method Weight *
* Na 0.000 SCF 1.000 *
* Na 0.010 SCF 1.000 *
* Na+ 0.000 SCF 1.000 *
* Na- 0.000 SCF 1.000 *
* Na2 0.000 SDCI 1.000 *
* *
* Contraction range: 4s3p2d1f - 7s6p4f3d *
* *
************************************************************************
a 11
* s-type ANO's (max 7 functions can be used)
17 7
138773.72 20325.899 5878.6049 2015.4373 739.62658 280.82116 108.71501 42.601572
16.829817 6.6864486 2.6674877 1.0674621 .42818910 .17208010 .06925880 .02790920
.01116330
.00007636 -.0000187 .00000255 -.0000023 .00000364 -.0000017 .00000819
.00052939 -.0001291 .00001760 -.0000160 .00002582 -.0000100 .00005880
.00183722 -.0004511 .00006160 -.0000553 .00008615 -.0000489 .00018769
.00653431 -.0015982 .00021769 -.0001986 .00032753 -.0001277 .00072363
.02092231 -.0052135 .00071184 -.0006340 .00100249 -.0007775 .00191318
.06426610 -.0162727 .00221369 -.0019971 .00347727 -.0027220 .00553738
.17089923 -.0464583 .00632867 -.0054659 .00977528 -.0168111 .00451727
.35610342 -.1114445 .01509121 -.0127624 .02880208 -.0709184 -.0286277
.40213461 -.1853734 .02530901 -.0187696 .05266945 -.2394172 -.2003790
.12746393 -.0600544 .00808949 -.0074755 .02852077 -.0608347 -.0460225
.00061064 .35924086 -.0530507 .03897469 -.1812429 .78439608 .73703463
.00338457 .57207971 -.1116411 .08327536 -.1468356 .84719710 .54990865
-.0013287 .22321420 -.1383134 .20560497 -.3398427 -2.036253 -4.055087
.00085748 -.0050286 -.0299010 -.0468315 .65955083 -.2422682 6.8456427
-.0004761 .00595957 .44900485 -.7982314 1.8591377 2.3580377 -6.673005
.00022186 -.0025377 .47484493 -.5759529 -3.557612 -2.255780 4.1780972
-.0000638 .00078635 .22905052 1.4408654 1.8865531 .90445966 -1.377566
* p-type ANO's (max 7 functions can be used)
12 7
383.79172 94.398072 32.361507 12.054352 4.6417186 1.8172876 .71827120 .28558030
.11399470 .04562920 .01830100 .00732040
.00102867 -.0001186 .00015162 -.0001858 .00002038 -.0005510 .00095208
.00743093 -.0008634 .00110681 -.0011546 -.0004979 -.0029822 .01382221
.03273646 -.0037997 .00487773 -.0060608 .00196514 -.0176344 .02733073
.11687036 -.0138426 .01792042 -.0182851 -.0008732 -.0411126 .23314143
.27753763 -.0331504 .04350073 -.0559810 .05166830 -.1682873 .15243957
.39800015 -.0489974 .06554272 -.0567200 -.0102429 -.0883103 1.0814607
.32331086 -.0465827 .07245938 -.1506721 .47624183 -.6810114 -2.870782
.09433492 -.0302457 .09073829 -.0033550 -.8897463 2.7426269 2.7884597
.00109373 .22294313 -.7676374 1.5488268 -.2605509 -3.415643 -2.023280
.00178158 .50923252 -.3977149 -1.899464 1.9011944 2.8918651 1.3603808
-.0006980 .37196823 .92303779 .39892154 -2.634481 -1.952736 -.8166025
.00022539 .04475107 .17065606 .64929030 1.6808822 .83260624 .32845741
* d-type ANO's (max 5 functions can be used)
5 5
.86260360 .34514180 .13809690 .05525480 .02210190
.02177426 -.0134860 .02840092 -.2199697 1.6054964
-.0072186 -.0029987 -.2061890 -1.328911 -2.053197
.33517471 -.4666753 -1.215883 1.7464842 1.5224414
.36379749 -.6237490 1.8313353 -1.181551 -.8661452
.49254995 1.1090949 -.9208703 .45691840 .31065218
* f-type ANO's (max 4 functions can be used)
4 4
.32814490 .15734730 .07544890 .03017960
.01063271 -.0383335 .14999444 -1.789283
-.4959911 -.3009833 1.3496919 2.3286906
-.2628732 -.6460291 -1.836927 -1.453287
-.4748596 1.1242100 .72136130 .43897264
************************************************************************
/Mg.ano.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* Mg Magnesium atom *
* Basic primitive: 16s,11p - SCF optimized *
* 4d,3f - SDCI optimized *
* Augmented: 1s with exponent 0.40x lowest exponent *
* 1p with exponent 0.40x lowest exponent *
* 1d with exponent 0.40x lowest exponent *
* 1f with exponent 0.40x lowest exponent *
* *
* Contraction: State Field Method Weight *
* Mg 0.000 SDCI 1.000 *
* Mg 0.010 SDCI 1.000 *
* Mg+ 0.000 SCF 1.000 *
* *
* Contraction range: 4s3p2d1f - 7s6p4f3d *
* *
************************************************************************
a 12
* s-type ANO's (max 7 functions can be used)
17 7
169973.87 24699.066 7175.4851 2478.7920 917.73259 351.75140 137.51557 54.430286
21.722569 8.7194484 3.5147166 1.4212132 .57607650 .23395250 .09515600 .03875100
.01550040
.00007417 -.0000188 .00000379 -.0000044 .00000684 -.0000071 .00001321
.00051736 -.0001306 .00002638 -.0000308 .00004631 -.0000421 .00007728
.00177276 -.0004501 .00009109 -.0001046 .00016849 -.0001922 .00036299
.00623864 -.0015794 .00031906 -.0003749 .00054725 -.0004400 .00079337
.01976587 -.0050907 .00103163 -.0011803 .00193137 -.0022980 .00436287
.06017463 -.0157521 .00318903 -.0037548 .00545737 -.0042807 .00776087
.16016295 -.0448403 .00913931 -.0104620 .01729461 -.0210084 .04052022
.33917581 -.1085387 .02227591 -.0263896 .03812473 -.0284298 .05182257
.40883352 -.1875980 .03965557 -.0450679 .07914147 -.1087140 .21014157
.15183413 -.0868386 .01868253 -.0255703 .01594961 .06640619 -.1568166
.00195927 .33464216 -.0800164 .10765675 -.1396824 -.0173897 -.0205122
.00418518 .59813818 -.1882757 .21164824 -.5343596 1.1451315 -2.332119
-.0018766 .23180428 -.2116262 .43129749 -.2813320 -1.776326 5.8896808
.00120338 -.0069386 .14066560 -.9682371 3.0868468 -.1236407 -7.260361
-.0006745 .00680179 .68477064 -.9734396 -3.537601 3.0022439 6.3580954
.00031460 -.0028030 .34545022 1.4680586 1.0258502 -4.229333 -4.170206
-.0000888 .00083003 .00874972 .09800990 .56587909 2.4153747 1.5689747
* p-type ANO's (max 7 functions can be used)
12 7
557.13078 135.48388 47.212958 18.000955 7.1146607 2.8630240 1.1640185 .47630470
.19573560 .08067830 .03332660 .01333060
.00079833 -.0001612 .00013230 -.0002160 .00031544 -.0003802 .00115474
.00589231 -.0011931 .00094881 -.0004842 .00072367 -.0104720 .00506245
.02583591 -.0052464 .00431193 -.0075094 .01089367 -.0108832 .04388902
.09406296 -.0193118 .01513244 -.0037304 .00243732 -.2138345 .15098997
.24134480 -.0504945 .04187188 -.0798884 .12540044 -.0110486 .34574505
.38746464 -.0829628 .06595574 .01126479 .01067632 -1.288154 .08235444
.35595067 -.0882749 .09294055 -.5605788 1.0932302 2.6093729 -1.275505
.12288168 -.0397079 .05017503 .66659154 -3.222922 -1.912959 1.8933261
.00380787 .42165449 -.7562222 1.2375291 3.6486214 .65864915 -2.330940
.00230283 .58978450 -.1812787 -2.367450 -2.391198 .46088594 2.8409030
-.0008589 .10380275 1.0389702 1.2973603 .71760597 -1.195422 -2.900123
.00027579 .00502440 .09524704 .07151495 .17597721 .94673660 1.7386742
* d-type ANO's (max 5 functions can be used)
5 5
1.0445644 .48574730 .22588410 .10504150 .04201660
.01605667 -.0428969 .20912538 -.1492952 2.0643631
.02264646 .18907793 -.9043652 2.1174840 -2.820452
.46449386 .77129122 -.2945459 -3.252542 2.2159719
.47219231 -.3211997 1.5734652 2.4351200 -1.222166
.16336646 -.7606902 -1.168275 -.9326178 .38841560
* f-type ANO's (max 4 functions can be used)
4 4
.49952380 .28386680 .16131440 .06452580
.00588707 -.3040746 1.3305087 -2.230296
-.5119605 -1.113993 -1.052751 4.2641975
-.4697872 1.1067098 -.4877023 -3.304239
-.1174511 .30597008 .97122301 1.2284762
************************************************************************
/Al.ano.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* Al Aluminium atom *
* Basic primitive: 16s,11p - SCF optimized *
* 4d,3f - SDCI optimized *
* Augmented: 1s with exponent 0.40x lowest exponent *
* 1p with exponent 0.40x lowest exponent *
* 1d with exponent 0.40x lowest exponent *
* 1f with exponent 0.40x lowest exponent *
* *
* Contraction: State Field Method Weight *
* Al 0.000 SDCI 1.000 *
* Al 0.020 SDCI 1.000 *
* Al+ 0.000 SDCI 1.000 *
* Al- 0.000 SDCI 1.000 *
* *
* Contraction range: 4s3p2d1f - 7s6p4f3d *
* *
************************************************************************
a 13
* s-type ANO's (max 7 functions can be used)
17 7
208459.49 29971.598 8764.4565 3060.7073 1147.4963 445.75595 176.70642 70.943620
28.724000 11.698923 4.7853697 1.9637518 .80785940 .33299060 .13746930 .05682380
.02272950
.00007078 -.0000184 .00000432 -.0000043 .00000648 -.0000078 .00001478
.00049759 -.0001292 .00003029 -.0000305 .00004502 -.0000473 .00008690
.00167444 -.0004371 .00010265 -.0001022 .00015532 -.0002100 .00040482
.00580246 -.0015120 .00035421 -.0003589 .00052217 -.0004756 .00084713
.01811648 -.0047943 .00112743 -.0011192 .00171468 -.0024397 .00474942
.05440537 -.0146291 .00343446 -.0034867 .00506469 -.0044616 .00796079
.14492054 -.0414399 .00980341 -.0097405 .01501684 -.0217738 .04310749
.31321200 -.1011887 .02408671 -.0245903 .03577722 -.0301325 .05458496
.41334250 -.1844770 .04527494 -.0449818 .07132737 -.1175912 .24022746
.19059653 -.1227370 .03095121 -.0340410 .04282415 .04163135 -.1294530
.00707487 .27348316 -.0757518 .08910950 -.1335589 -.0325805 -.0726848
.00484032 .61530733 -.2248045 .22809994 -.4448498 1.2270504 -2.487643
-.0023301 .28146024 -.2548542 .38525013 -.5214934 -1.450690 6.2559149
.00153518 -.0050360 .20149503 -.8008886 2.9480591 -1.201880 -7.656582
-.0008688 .00796206 .68310534 -.9996260 -2.576996 4.2755051 6.5506643
.00040223 -.0035364 .30782923 1.1980110 -.1936730 -4.778359 -4.069422
-.0001112 .00100247 .02408008 .36451428 1.1061036 2.3292396 1.4181068
* p-type ANO's (max 7 functions can be used)
12 7
677.76458 164.83442 57.683424 22.108674 8.7877514 3.5570874 1.4548780 .59893630
.24763730 .10269950 .04268530 .01707410
.00079717 -.0001373 .00015515 -.0001686 .00036347 -.0004317 .00067609
.00589941 -.0010123 .00113147 -.0010857 .00162437 -.0044732 .01117454
.02586307 -.0044952 .00508163 -.0055883 .01256209 -.0139014 .02129991
.09471373 -.0165714 .01841598 -.0171321 .02439129 -.0756068 .21621748
.24484796 -.0441449 .05014804 -.0562246 .13515491 -.1483713 .19271595
.39837993 -.0724803 .08138367 -.0722489 .06998835 -.3840019 1.0292596
.35294610 -.0746550 .09799899 -.1696058 .56219989 .12941033 -3.123755
.10280005 .01880214 -.0184402 .10547020 -1.547522 1.8975640 3.6719818
.00234580 .27739515 -.6277481 1.0958721 .33806270 -3.448842 -3.129533
.00175805 .44207475 -.2459852 -.8023042 1.6903272 3.6086484 2.2713316
-.0005341 .29055057 .35129892 -.9238459 -2.215065 -2.574987 -1.307012
.00019528 .16625332 .65543563 1.1608148 1.1012016 1.0063049 .44894708
* d-type ANO's (max 5 functions can be used)
5 5
1.2673144 .50951300 .20484530 .08235630 .03294250
.01856849 -.0067653 .15132202 -.0839790 1.6220407
.11745821 .20578256 -.9059657 1.5088184 -1.732184
.50149748 .54053298 -.0459154 -2.329156 1.1698384
.37968233 -.0892098 1.2672360 1.9665618 -.6928131
.20021391 -.8711067 -.9817175 -.8938278 .27084658
* f-type ANO's (max 4 functions can be used)
4 4
.56231110 .27076610 .13038030 .05215210
.08418120 -.2078943 .67102451 -1.664971
.45945383 -.4049650 .44008697 2.6779839
.38017523 -.1752296 -1.416253 -1.969799
.29286740 .97536728 .84507591 .67657802
************************************************************************
/Si.ano.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* Si Silicon atom *
* Basic primitive: 16s,11p - SCF optimized *
* 4d,3f - SDCI optimized *
* Augmented: 1s with exponent 0.40x lowest exponent *
* 1p with exponent 0.40x lowest exponent *
* 1d with exponent 0.40x lowest exponent *
* 1f with exponent 0.40x lowest exponent *
* *
* Contraction: State Field Method Weight *
* Si 0.000 SDCI 1.000 *
* Si 0.050 SDCI 1.000 *
* Si+ 0.000 SDCI 1.000 *
* Si- 0.000 SDCI 1.000 *
* *
* Contraction range: 4s3p2d1f - 7s6p4f3d *
* *
************************************************************************
a 14
* s-type ANO's (max 7 functions can be used)
17 7
250095.97 35803.200 10522.483 3701.7745 1399.3933 548.38895 219.36269 88.882259
36.323377 14.933463 6.1663485 2.5545565 1.0609507 .44150240 .18401680 .07679620
.03071850
.00006815 -.0000182 .00000470 -.0000049 .00000688 -.0000087 .00001467
.00048017 -.0001278 .00003305 -.0000348 .00004735 -.0000518 .00008792
.00159626 -.0004265 .00011064 -.0001149 .00016522 -.0002376 .00039439
.00547507 -.0014618 .00037778 -.0004007 .00053088 -.0004902 .00084912
.01693706 -.0045845 .00119120 -.0012329 .00179852 -.0027360 .00453107
.05041784 -.0138701 .00359228 -.0038201 .00503523 -.0044465 .00780858
.13450267 -.0391782 .01024273 -.0106138 .01559960 -.0241599 .04050608
.29476401 -.0963506 .02530364 -.0270878 .03568620 -.0301527 .05497664
.41279726 -.1817620 .04932521 -.0512202 .07863781 -.1375365 .23649293
.21885760 -.1452339 .04049616 -.0466301 .04948931 .04506541 -.0821614
.01352631 .22989807 -.0698564 .09190140 -.1113745 -.0723206 -.1205061
.00478761 .62379847 -.2541120 .26901327 -.5522929 1.4944138 -2.468314
-.0023509 .31543582 -.2861133 .46077703 -.3884090 -2.002250 6.3336494
.00157700 -.0027626 .24639415 -1.056201 2.9534782 -.5249362 -7.994300
-.0009118 .00903722 .68019181 -.7847112 -2.855602 3.7709274 7.0780701
.00041644 -.0039062 .28966706 1.2042630 .09215286 -4.557477 -4.503277
-.0001140 .00111144 .02414823 .29679859 1.0348260 2.2867174 1.5858588
* p-type ANO's (max 7 functions can be used)
12 7
843.53382 204.90726 72.248787 27.961365 11.232282 4.5969373 1.9014833 .79178280
.33116620 .13894230 .05842570 .02337030
.00074369 -.0001574 .00016602 -.0001925 .00040030 -.0004588 .00054652
.00552015 -.0011656 .00119789 -.0011519 .00205111 -.0050227 .01099526
.02411287 -.0051529 .00545750 -.0064766 .01387012 -.0147947 .01648918
.08883573 -.0191723 .01962832 -.0182754 .03298719 -.0887910 .21017498
.23494251 -.0523132 .05586579 -.0680060 .15230781 -.1634705 .16654499
.39732250 -.0900087 .09197956 -.0775832 .11866287 -.4518247 1.0514606
.36181185 -.0925012 .11503921 -.2143299 .47363973 .42946735 -3.239206
.10524773 .03870909 -.0648366 .25572048 -1.683025 1.4690290 4.0273888
.00256555 .34152769 -.6831822 1.0777334 .83716261 -3.212659 -3.587683
.00177329 .46110561 -.1636095 -1.244684 1.1989226 3.6561945 2.6688872
-.0004541 .25855921 .61750164 -.3835503 -2.073387 -2.772948 -1.560621
.00017881 .07566560 .44097775 1.0225198 1.1887014 1.1551406 .54672573
* d-type ANO's (max 5 functions can be used)
5 5
2.0105333 .79109810 .31127870 .12248090 .04899240
.02221051 -.0019527 .13166768 -.2495003 1.5607617
.10356980 .15356092 -.6615053 1.7259992 -1.467025
.50813164 .48959332 -.4591092 -2.278691 .86476809
.35117535 .11387560 1.5443036 1.7296273 -.4826158
.25071127 -.9848990 -.9994450 -.7284053 .18271776
* f-type ANO's (max 4 functions can be used)
4 4
.71849250 .34744460 .16801530 .06720610
.11009981 -.1796744 .65203766 -1.688814
.46295659 -.2337503 .54564006 2.7092035
.32345259 -.4726389 -1.440904 -1.936141
.34355047 1.1086961 .69765331 .61795755
************************************************************************
/P.ano.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* P Phosphorus atom *
* Basic primitive: 16s,11p - SCF optimized *
* 4d,3f - SDCI optimized *
* Augmented: 1s with exponent 0.40x lowest exponent *
* 1p with exponent 0.40x lowest exponent *
* 1d with exponent 0.40x lowest exponent *
* 1f with exponent 0.40x lowest exponent *
* *
* Contraction: State Field Method Weight *
* P 0.000 SCF 1.000 *
* P 0.050 SCF 1.000 *
* P+ 0.000 SCF 1.000 *
* P- 0.000 SCF 1.000 *
* *
* Contraction range: 4s3p2d1f - 7s6p4f3d *
* *
************************************************************************
a 15
* s-type ANO's (max 7 functions can be used)
17 7
296647.55 42380.030 12503.856 4422.4937 1681.8478 663.21490 267.00585 108.89592
44.797314 18.540312 7.7070995 3.2143750 1.3440127 .56308700 .23628700 .09928110
.03971240
.00006562 -.0000178 .00000495 -.0000038 .00000594 -.0000086 .00001571
.00046254 -.0001256 .00003483 -.0000268 .00004144 -.0000549 .00009079
.00152412 -.0004153 .00011560 -.0000866 .00013959 -.0002171 .00043093
.00518926 -.0014140 .00039175 -.0003050 .00046280 -.0005606 .00081581
.01595159 -.0044003 .00122727 -.0009131 .00148861 -.0024058 .00494091
.04720087 -.0132373 .00367506 -.0028728 .00434089 -.0051418 .00724838
.12619981 -.0373384 .01047976 -.0077988 .01277688 -.0209076 .04374242
.27982529 -.0924440 .02602575 -.0204930 .03096216 -.0361719 .05082520
.41030382 -.1790816 .05218594 -.0386560 .06543104 -.1161313 .26661993
.24188220 -.1617487 .04842224 -.0419740 .05707014 -.0231251 -.0954873
.02071709 .19399810 -.0627070 .06559604 -.0938614 .01864200 .00792644
.00443622 .62785121 -.2764821 .19549449 -.4100551 1.1215665 -2.949823
-.0021687 .34320722 -.3113284 .38636227 -.4860791 -.6323257 6.9392677
.00148760 -.0001020 .27584791 -.7534886 1.9504142 -2.927567 -8.194017
-.0008772 .00993085 .67745539 -.5481435 -.2930915 5.8115095 6.6263967
.00039698 -.0041808 .28560830 .26985002 -2.307549 -5.021163 -3.715712
-.0001079 .00119275 .01675006 .97010724 1.7784766 1.9270723 1.1180021
* p-type ANO's (max 7 functions can be used)
12 7
1018.4122 247.39820 87.790482 34.248600 13.877014 5.7303098 2.3920068 1.0052767
.42439290 .17973060 .07629100 .03051640
.00071159 -.0001688 .00015264 -.0002211 .00040331 -.0004377 .00049642
.00528387 -.0012501 .00110387 -.0013789 .00219003 -.0050081 .01104275
.02297828 -.0055096 .00500340 -.0074167 .01392847 -.0139403 .01437552
.08494327 -.0205722 .01814153 -.0223634 .03590870 -.0890233 .21042100
.22803285 -.0571783 .05241729 -.0794469 .15612489 -.1605980 .16311122
.39658377 -.1015364 .08911554 -.1018315 .14452546 -.4724864 1.0726975
.36766734 -.1048700 .10677427 -.2204586 .41344622 .48623525 -3.331609
.10640781 .05753445 -.0721144 .35066535 -1.650833 1.4289213 4.2171318
.00281028 .37524649 -.6090964 .97783112 .86123612 -3.298810 -3.785817
.00165268 .45668244 -.1615733 -1.121899 1.2175016 3.7980695 2.7962661
-.0004011 .22572156 .54191860 -.5059141 -2.115779 -2.824784 -1.599859
.00016315 .06188888 .53980064 1.0263412 1.1923436 1.1298443 .54222008
* d-type ANO's (max 5 functions can be used)
5 5
2.7201853 1.0722222 .42264050 .16659330 .06663730
.02567866 -.0128164 .14954306 -.2871423 1.5561854
.12037513 .17873934 -.6658643 1.7664693 -1.426602
.55955359 .50423470 -.4006121 -2.302511 .82004962
.37100935 -.1177002 1.5341916 1.7474107 -.4636283
.12126366 -.8885982 -1.095009 -.7505496 .17934384
* f-type ANO's (max 4 functions can be used)
4 4
.89440190 .44087230 .21731660 .08692660
.17144038 -.3758042 .76409816 -1.674839
.50049572 -.3949707 .06209552 2.8828871
.37145759 .26674267 -1.237219 -2.204083
.13902900 .76247795 1.0123005 .78879686
************************************************************************
/S.ano.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* S Sulfur atom *
* Basic primitive: 16s,11p - SCF optimized *
* 4d,3f - SDCI optimized *
* Augmented: 1s with exponent 0.40x lowest exponent *
* 1p with exponent 0.40x lowest exponent *
* 1d with exponent 0.40x lowest exponent *
* 1f with exponent 0.40x lowest exponent *
* *
* Contraction: State Field Method Weight *
* S 0.000 SCF 1.000 *
* S 0.050 SCF 1.000 *
* S+ 0.000 SCF 1.000 *
* S- 0.000 SCF 1.000 *
* *
* Contraction range: 4s3p2d1f - 7s6p4f3d *
* *
************************************************************************
a 16
* s-type ANO's (max 7 functions can be used)
17 7
346348.23 49391.146 14610.990 5187.2095 1980.9676 784.63139 317.32779 130.01976
53.738208 22.345896 9.3332512 3.9111868 1.6432066 .69174560 .29167360 .12314410
.04925760
.00006370 -.0000176 .00000516 -.0000038 .00000585 -.0000091 .00001567
.00044935 -.0001241 .00003629 -.0000273 .00004096 -.0000571 .00009351
.00147142 -.0004076 .00011970 -.0000876 .00013668 -.0002330 .00041879
.00498429 -.0013820 .00040336 -.0003073 .00045296 -.0005625 .00086323
.01525241 -.0042763 .00125841 -.0009151 .00144216 -.0025776 .00472419
.04494424 -.0128162 .00374805 -.0028671 .00420970 -.0050685 .00767113
.12035338 -.0361097 .01069509 -.0077799 .01231522 -.0223147 .04154294
.26908335 -.0898726 .02665475 -.0205390 .03016574 -.0357024 .05501805
.40722490 -.1772888 .05454724 -.0395676 .06449660 -.1280024 .25682345
.25831856 -.1731201 .05462756 -.0460048 .06268013 -.0214589 -.0404978
.02714669 .16887115 -.0569242 .06098330 -.0876168 -.0189056 -.0715154
.00400872 .63115534 -.2965855 .20575809 -.3943469 1.2906060 -2.897299
-.0019271 .36103178 -.3293273 .40570893 -.5518069 -.8855693 6.9650422
.00134644 .00184135 .30470795 -.8189929 1.9999361 -2.714876 -8.363035
-.0008115 .01069710 .67383630 -.4447134 -.2782984 5.6893871 6.8878417
.00036382 -.0043230 .27748421 .18735812 -2.352825 -4.928902 -3.917652
-.0000987 .00124248 .01304772 1.0072258 1.7923271 1.8665411 1.1859567
* p-type ANO's (max 7 functions can be used)
12 7
1129.1269 274.03515 97.402584 38.085518 15.471033 6.4056590 2.6812828 1.1300050
.47839950 .20318050 .08649230 .03459690
.00077145 -.0001970 .00018333 -.0002800 .00043230 -.0004091 .00057233
.00572945 -.0014624 .00130515 -.0017259 .00288638 -.0061134 .01014019
.02477182 -.0064004 .00600239 -.0094008 .01459323 -.0121902 .01747887
.09109122 -.0238763 .02129088 -.0279784 .04821802 -.1093380 .19345732
.24064577 -.0653201 .06221627 -.1006796 .16282315 -.1401787 .19565545
.40976882 -.1147693 .09978781 -.1176716 .20594756 -.5829290 .89486819
.35226804 -.1065702 .11944864 -.2566543 .24014052 1.0378398 -3.144117
.08382797 .11048130 -.1595989 .68243796 -1.826697 .43994605 4.2924667
.00271787 .41795827 -.6701145 .66515564 1.8021455 -2.443449 -4.156739
.00078655 .42517813 .01331064 -1.445138 .02939534 3.4947292 3.3172091
.00011535 .19228231 .64871747 .12745221 -1.469665 -2.985550 -2.046750
.00003404 .04207771 .37095119 .77294449 1.1261511 1.3363311 .74630740
* d-type ANO's (max 5 functions can be used)
5 5
3.0053679 1.2172976 .49305560 .19970780 .07988310
.03293922 -.0319187 .15012046 -.1798164 1.6305475
.16386221 .29392107 -.8238332 1.6521729 -1.685729
.58677406 .46210890 -.0496411 -2.428826 1.0689462
.31916052 -.3236054 1.3217693 1.9779612 -.6113678
.08508563 -.7556117 -1.118038 -.8770788 .22739086
* f-type ANO's (max 4 functions can be used)
4 4
1.1000988 .52721330 .25266270 .10106510
.20845644 -.5944200 .91250849 -1.410701
.55071337 -.3364989 -.6710704 2.5872173
.33354097 .71034940 -.5285472 -2.250817
.06724721 .35946202 1.0091990 1.0243606
************************************************************************
/Cl.ano.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* Cl Clorine atom *
* Basic primitive: 16s,11p - SCF optimized *
* 4d,3f - SDCI optimized *
* Augmented: 1s with exponent 0.40x lowest exponent *
* 1p with exponent 0.40x lowest exponent *
* 1d with exponent 0.40x lowest exponent *
* 1f with exponent 0.40x lowest exponent *
* *
* Contraction: State Field Method Weight *
* Cl 0.000 SDCI 1.000 *
* Cl 0.050 SDCI 1.000 *
* Cl+ 0.000 SDCI 1.000 *
* Cl- 0.000 SDCI 1.000 *
* *
* Contraction range: 4s3p2d1f - 7s6p4f3d *
* *
************************************************************************
a 17
* s-type ANO's (max 7 functions can be used)
17 7
399432.47 56908.833 16874.769 6010.0278 2303.2830 915.65994 371.72009 152.89109
63.436303 26.481723 11.104112 4.6716289 1.9704520 .83279460 .35254090 .14943410
.05977360
.00006215 -.0000174 .00000531 -.0000047 .00000595 -.0000092 .00001551
.00043838 -.0001229 .00003739 -.0000337 .00004122 -.0000559 .00009533
.00142781 -.0004013 .00012271 -.0001083 .00013955 -.0002433 .00040362
.00481620 -.0013556 .00041159 -.0003741 .00044686 -.0005185 .00090407
.01468157 -.0041744 .00127960 -.0011233 .00146844 -.0027098 .00447787
.04311398 -.0124726 .00379416 -.0034609 .00411004 -.0045562 .00805528
.11558388 -.0351047 .01083171 -.0095186 .01251189 -.0234201 .03915746
.26016348 -.0877502 .02707379 -.0248663 .02954625 -.0319448 .05872894
.40382380 -.1756425 .05631797 -.0496454 .06763368 -.1391522 .24500845
.27179877 -.1820699 .05980454 -.0590132 .06396442 -.0053262 .01008609
.03338125 .14753370 -.0511335 .06729192 -.0762294 -.0811467 -.1510727
.00356211 .63295111 -.3126721 .26850578 -.4455588 1.4957995 -2.806411
-.0016560 .37614178 -.3437438 .51536265 -.5319150 -1.371860 6.9280066
.00117962 .00380802 .32577967 -1.116105 2.3892293 -2.020187 -8.506770
-.0007311 .01133746 .66892575 -.5291452 -1.299264 5.2474142 7.2157722
.00032425 -.0044445 .27170146 .76655700 -1.504787 -4.985134 -4.249805
-.0000879 .00129047 .01386816 .59696595 1.6573777 2.0610818 1.3380072
* p-type ANO's (max 7 functions can be used)
12 7
1288.9716 312.24430 111.34634 43.736087 17.856524 7.4327659 3.1282538 1.3257214
.56441910 .24107410 .10320890 .04128360
.00078181 -.0002107 .00020575 -.0003172 .00045514 -.0003784 .00059932
.00581729 -.0015704 .00146090 -.0019462 .00362539 -.0069306 .00926810
.02503057 -.0068304 .00673436 -.0106718 .01501985 -.0105414 .01878480
.09188004 -.0255201 .02376316 -.0315749 .06149816 -.1255272 .17836417
.24258072 -.0697489 .07010553 -.1157486 .16963861 -.1251477 .21862785
.41394424 -.1238756 .11161894 -.1290865 .28532032 -.6700512 .75606057
.34789086 -.1085162 .12978530 -.2764933 .03758123 1.4960326 -2.954154
.07717314 .13894281 -.2335413 .89183689 -1.854784 -.4868674 4.2819154
.00312835 .42954359 -.6718963 .41342424 2.4337684 -1.469269 -4.414647
.00050049 .40829131 .10952051 -1.538377 -.9402668 2.9379877 3.7696830
.00034786 .18156256 .66424757 .46781029 -.7732962 -2.927422 -2.487804
-.0000238 .03396053 .30179468 .59904463 .92109142 1.4598129 .96877907
* d-type ANO's (max 5 functions can be used)
5 5
3.6204561 1.4775717 .60302300 .24610430 .09844170
.03682298 -.0484380 .16746529 -.1146750 1.6517920
.17638808 .39297464 -.9448960 1.5342644 -1.776319
.59139283 .47951806 .27892621 -2.416469 1.1778191
.30996037 -.5621245 1.0481966 2.0936718 -.6987117
.06672018 -.5625776 -1.127109 -1.000086 .26925521
* f-type ANO's (max 4 functions can be used)
4 4
1.3568964 .66136460 .32235560 .12894220
.22438063 -.6873623 1.2894102 -1.109435
.56956395 -.2610440 -1.578934 2.3115879
.30148671 .82343588 .36185604 -2.330253
.04940109 .21671325 .64784529 1.3265030
************************************************************************
/Ar.ano.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* Ar Argon atomm *
* Basic primitive: 16s,11p - SCF optimized *
* 4d,3f - SDCI optimized *
* Augmented: 1s with exponent 0.40x lowest exponent *
* 1p with exponent 0.40x lowest exponent *
* 1d with exponent 0.40x lowest exponent *
* 1f with exponent 0.40x lowest exponent *
* *
* Contraction: State Field Method Weight *
* Ar 0.000 SDCI 1.000 *
* Ar 0.050 SDCI 1.000 *
* *
* Contraction range: 4s3p2d1f - 7s6p4f3d *
* *
************************************************************************
a 18
* s-type ANO's (max 7 functions can be used)
17 7
455476.77 64817.743 19256.987 6877.0073 2643.4877 1054.2375 429.37122 177.18859
73.763945 30.897007 12.999482 5.4876793 2.3225716 .98498070 .41839730 .17795940
.07118380
.00006096 -.0000173 .00000544 -.0000053 .00000579 -.0000101 .00001574
.00043020 -.0001222 .00003829 -.0000375 .00003978 -.0000588 .00010504
.00139466 -.0003969 .00012513 -.0001202 .00013641 -.0002726 .00038069
.00468779 -.0013367 .00041795 -.0004134 .00042380 -.0005108 .00108896
.01424066 -.0040986 .00129572 -.0012382 .00143205 -.0030570 .00405999
.04169365 -.0122134 .00382578 -.0037976 .00386068 -.0043637 .00992588
.11183053 -.0343322 .01092652 -.0104554 .01216691 -.0263712 .03532764
.25298878 -.0861007 .02735689 -.0273526 .02778303 -.0303692 .07413651
.40044790 -.1742768 .05765806 -.0554677 .06724781 -.1609503 .22171966
.28245090 -.1890266 .06394978 -.0686523 .06200867 .01248080 .11793481
.03906305 .13009718 -.0457282 .07055596 -.0604152 -.1543186 -.4561530
.00314565 .63399171 -.3257725 .30115546 -.4638701 1.8359115 -2.314708
-.0013916 .38815020 -.3533104 .61789886 -.4931132 -2.053034 6.4902280
.00101034 .00573222 .33817566 -1.433774 2.4139497 -1.208328 -8.429608
-.0006485 .01193554 .66223091 -.2709471 -1.535975 4.6352125 7.5075092
.00028402 -.0044941 .27636906 .77596409 -1.277294 -4.696117 -4.596645
-.0000771 .00131952 .00949692 .50334371 1.6378895 1.9882945 1.4824485
* p-type ANO's (max 7 functions can be used)
12 7
1462.4962 354.06731 126.69779 49.989095 20.509295 8.5804641 3.6301049 1.5465280
.66193690 .28424280 .12234630 .04893850
.00078756 -.0002212 .00029752 -.0004543 .00038932 -.0004187 .00063114
.00586048 -.0016514 .00201545 -.0031815 .00580901 -.0083769 .00563077
.02510137 -.0071399 .00979652 -.0151158 .01133247 -.0115185 .02205071
.09200774 -.0267171 .03265686 -.0527992 .10360929 -.1567219 .11358456
.24317197 -.0730722 .10366041 -.1702720 .13463887 -.1416172 .26047038
.41674542 -.1313295 .14799999 -.2312750 .54075660 -.7732953 .29282594
.34542045 -.1096421 .20744830 -.2035281 -.9562551 2.4202978 -1.970211
.07305360 .16048636 -.5079685 1.7452925 -.5069180 -2.743139 3.4193355
.00294397 .43595556 -.8042402 -1.396303 2.3278004 1.6616695 -4.207919
-.0002394 .40458441 .69669502 -.4727185 -2.632171 .06039893 4.3423486
.00028995 .17125106 .46331690 .89125570 1.0925195 -1.405839 -3.460606
-.0000934 .01351308 .04908714 .06889766 .35266723 1.2633622 1.6234043
* d-type ANO's (max 5 functions can be used)
5 5
4.3288417 1.7742302 .72719060 .29804820 .11921930
.04003444 -.0575340 .16735357 -.0845008 1.6633915
.18334334 .42320227 -.9667404 1.4950519 -1.826726
.59072873 .45075094 .33376377 -2.418135 1.2404958
.30437283 -.5696319 1.0041472 2.1173288 -.7463942
.06258812 -.5510258 -1.119444 -1.014984 .28569442
* f-type ANO's (max 4 functions can be used)
4 4
1.6311740 .82032880 .41254910 .16501960
.23597497 -.7659268 1.4738938 -1.014026
.57618801 -.1737742 -2.048792 2.2687760
.27800823 .84810472 .80520996 -2.383479
.04019225 .16638315 .46484375 1.4275116
************************************************************************
|