/usr/share/nwchem/libraries/cc-pwcvqz-nr is in nwchem-data 6.3+r1-1build1.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 | # cc-pwCVQZ-NR EMSL Basis Set Exchange Library 3/15/13 10:19 AM
# Elements References
# -------- ----------
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., accepted (2005).
#
basis "Sc_cc-pwCVQZ-NR" SPHERICAL
Sc S
8417909.0000000 1.981292E-06 -1.147926E-06 2.22196E-07 -5.350285E-08 -9.140993E-08 -1.445075E-07 -1.607992E-07
1260312.0000000 1.540697E-05 -8.929259E-06 1.729799E-06 -4.164419E-07 -7.270775E-07 -1.167681E-06 -1.216461E-06
286798.4000000 8.106065E-05 -4.696382E-05 9.088001E-06 -2.188499E-06 -3.702449E-06 -5.810201E-06 -6.659894E-06
81234.6900000 0.0003423943 -0.0001985315 3.848622E-05 -9.264628E-06 -1.633468E-05 -2.64162E-05 -2.670499E-05
26503.1100000 0.00124699 -0.0007230932 0.0001399997 -3.371711E-05 -5.64236E-05 -8.781407E-05 -0.0001039947
9568.7010000 0.004056425 -0.002358822 0.0004585975 -0.0001103886 -0.000196819 -0.0003207912 -0.0003133995
3732.4970000 0.01200596 -0.007008148 0.001364588 -0.0003287051 -0.0005428811 -0.000836375 -0.001029884
1548.4220000 0.03235944 -0.01912407 0.003773739 -0.000908425 -0.001642692 -0.00270364 -0.002530633
675.5420000 0.07819972 -0.04728922 0.009493887 -0.002288204 -0.003709752 -0.00563396 -0.007335917
307.2522000 0.1617396 -0.1032480 0.02174611 -0.005238462 -0.009699229 -0.01622651 -0.01414587
144.6672000 0.2618480 -0.1861960 0.04228528 -0.01021547 -0.0158935 -0.02336426 -0.03451496
70.0438700 0.2748284 -0.2480547 0.0654061 -0.01581707 -0.03149937 -0.05523292 -0.03859251
34.3225000 0.1419647 -0.1614781 0.04759732 -0.01162945 -0.0115392 -0.008807771 -0.05560506
15.6122400 0.07046176 0.1779183 -0.0816033 0.02013432 0.01426789 -0.0002060869 0.1025062
7.7437220 0.1288392 0.5324076 -0.3283980 0.08405086 0.1977719 0.3882857 0.2265527
3.8442600 0.09269352 0.3752830 -0.3654561 0.0984825 0.09493216 0.0974343 0.6017289
1.7197660 0.01229949 0.05198123 0.2102218 -0.06838523 0.0267895 0.006858569 -1.4029740
0.8325230 -0.0004588239 -0.004029053 0.6856793 -0.2353627 -0.9351082 -2.3215700 -0.8478364
0.3855640 0.0001722703 0.0003794092 0.3684308 -0.2776984 0.1820725 2.6665800 3.0947890
0.0967000 -5.410745E-05 -0.0004006692 0.02050798 0.2987423 2.0774230 0.1898281 -5.7927330
0.0477780 4.892875E-05 0.0003219248 -0.006410776 0.6193723 -1.1139440 -2.6840650 6.9441580
Sc S
0.0223630 1.0000000
Sc S
3.1343000 1.0000000
Sc S
1.7369000 1.0000000
Sc P
22640.9700000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000020
5357.5450000 0.0001070 -0.0000350 0.0000090 0.0000100 0.0000200 -0.0000290
1740.3730000 0.0006250 -0.0002050 0.0000500 0.0000600 0.0001280 -0.0001300
666.6163000 0.0028300 -0.0009320 0.0002270 0.0002740 0.0005340 -0.0007520
283.6384000 0.0105300 -0.0034840 0.0008530 0.0010250 0.0021640 -0.0022120
129.7976000 0.0328810 -0.0110190 0.0026860 0.0032500 0.0063070 -0.0088930
62.6795600 0.0858840 -0.0294150 0.0072250 0.0086740 0.0183770 -0.0182620
31.5044100 0.1800300 -0.0637130 0.0155900 0.0188660 0.0360160 -0.0530410
16.2352500 0.2892240 -0.1060850 0.0263030 0.0314660 0.0694300 -0.0599390
8.5183240 0.3279100 -0.1286380 0.0317770 0.0386630 0.0719490 -0.1556420
4.5190050 0.2101980 -0.0530120 0.0124830 0.0149230 0.0577890 0.0095720
2.3665910 0.0546800 0.1740260 -0.0526270 -0.0596700 -0.1752840 0.0918980
1.2152350 0.0018530 0.3925500 -0.1140250 -0.1347060 -0.3373290 1.2567100
0.6143480 -0.0014170 0.3965140 -0.1463710 -0.1728090 -0.5644270 -1.0111150
0.3007450 -0.0009530 0.1765440 -0.0138630 -0.0806980 1.1633800 -1.3688360
0.1260040 -0.0000510 0.0191110 0.3524440 0.5542640 0.5658350 2.3777820
0.0548400 -0.0000210 0.0000750 0.5504540 0.5500070 -0.9715060 -1.1539840
Sc P
0.0235570 1.0000000
Sc P
4.0678000 1.0000000
Sc P
0.9987000 1.0000000
Sc D
145.4680000 0.0004940 -0.0005050 -0.0006670 0.0008360
43.4188000 0.0041980 -0.0042930 -0.0055930 0.0084950
16.5768000 0.0189670 -0.0194750 -0.0259900 0.0334810
6.9711100 0.0584080 -0.0606310 -0.0791400 0.1270110
3.1334700 0.1376050 -0.1436610 -0.1936220 0.2482810
1.4576800 0.2314700 -0.2292940 -0.2899810 0.4455630
0.6745380 0.2965300 -0.2619730 -0.1702510 -0.5406450
0.3051620 0.3052000 -0.0530060 0.6126870 -0.8783940
0.1341130 0.2380750 0.4119990 0.4817940 1.4431180
0.0572700 0.1073860 0.4831900 -0.6794480 -0.4690810
Sc D
0.0233540 1.0000000
Sc D
2.1374000 1.0000000
Sc D
0.9795000 1.0000000
Sc F
2.7750000 1.0000000
Sc F
1.0597000 1.0000000
Sc F
0.4046000 1.0000000
Sc F
0.1125000 1.0000000
Sc G
2.4928000 1.0000000
Sc G
0.9149000 1.0000000
Sc G
0.2573000 1.0000000
Sc H
2.0516000 1.0000000
Sc H
0.5016000 1.0000000
end
basis "Ti_cc-pwCVQZ-NR" SPHERICAL
Ti S
9317034.0000000 1.967884E-06 -1.130007E-06 2.252735E-07 -5.318433E-08 -9.711872E-08 -1.533644E-07 -1.764526E-07
1394971.0000000 1.530198E-05 -8.789416E-06 1.753631E-06 -4.139855E-07 -7.73397E-07 -1.234295E-06 -1.314401E-06
317453.1000000 8.050403E-05 -4.622623E-05 9.213052E-06 -2.175153E-06 -3.931052E-06 -6.177188E-06 -7.355464E-06
89921.0000000 0.0003400302 -0.0001954047 3.901242E-05 -9.209567E-06 -1.738323E-05 -2.787253E-05 -2.863762E-05
29338.1600000 0.001238349 -0.0007117 0.0001419184 -3.350761E-05 -5.986536E-05 -9.355199E-05 -0.0001156551
10592.6600000 0.004028475 -0.002321755 0.0004648635 -0.0001097393 -0.0002095853 -0.0003378352 -0.0003330732
4132.0560000 0.01192508 -0.006899511 0.001383544 -0.0003267006 -0.0005756482 -0.0008935475 -0.001155156
1714.2350000 0.03215601 -0.01883765 0.003827354 -0.0009036567 -0.001751595 -0.002842353 -0.002659832
747.9151000 0.0777862 -0.04663976 0.009639191 -0.002277257 -0.00393512 -0.006052332 -0.008332036
340.1991000 0.1612030 -0.1020764 0.02211719 -0.005226756 -0.0103849 -0.0170469 -0.01462611
160.2060000 0.2618826 -0.1848693 0.04314954 -0.01021707 -0.0169110 -0.02549806 -0.0403089
77.5885100 0.2766541 -0.2479601 0.06703481 -0.01591468 -0.03410989 -0.05791149 -0.03745842
38.0448900 0.1442968 -0.1634863 0.04946424 -0.01182814 -0.01220437 -0.01271791 -0.07375959
17.3536200 0.06993131 0.1779147 -0.08333456 0.02011999 0.01397535 0.006260762 0.1443268
8.6420620 0.1259449 0.5351738 -0.3384435 0.08526584 0.2176212 0.4080306 0.2119031
4.3044040 0.0902583 0.3752822 -0.3674069 0.09693489 0.09532708 0.1284258 0.7474187
1.9377180 0.01200401 0.05217038 0.2247056 -0.07082672 0.01782524 -0.1231286 -2.0310800
0.9365940 -0.0003976168 -0.003863192 0.6878815 -0.2359740 -1.0163420 -2.2673310 0.1922693
0.4326240 0.0001425444 0.0002845374 0.3594435 -0.2629613 0.3107026 2.8075070 2.2877680
0.1073520 -4.196664E-05 -0.0003500414 0.01933695 0.3011214 1.9917860 -0.3028009 -5.1681350
0.0520340 4.824213E-05 0.0003192906 -0.005997819 0.6125074 -1.1429550 -2.0712270 6.4603230
Ti S
0.0240380 1.0000000
Ti S
4.0263000 1.0000000
Ti S
1.0457000 1.0000000
Ti P
25537.3300000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030
6042.2430000 0.0001040 -0.0000350 0.0000080 0.0000100 0.0000200 -0.0000280
1962.6530000 0.0006070 -0.0002030 0.0000490 0.0000610 0.0001260 -0.0001340
751.7338000 0.0027510 -0.0009250 0.0002210 0.0002750 0.0005260 -0.0007360
319.8833000 0.0102660 -0.0034700 0.0008360 0.0010340 0.0021510 -0.0022930
146.4300000 0.0321800 -0.0110200 0.0026410 0.0032830 0.0062570 -0.0087520
70.7486100 0.0844860 -0.0295770 0.0071510 0.0088290 0.0184550 -0.0192260
35.5908800 0.1783320 -0.0645740 0.0155300 0.0193080 0.0362470 -0.0525890
18.3689300 0.2885740 -0.1084580 0.0264790 0.0326120 0.0709200 -0.0658940
9.6586550 0.3287580 -0.1319100 0.0319800 0.0399770 0.0718270 -0.1481120
5.1367300 0.2115410 -0.0530890 0.0125610 0.0152990 0.0592010 -0.0241240
2.6988720 0.0555190 0.1781250 -0.0529940 -0.0626200 -0.1842720 0.1769790
1.3897030 0.0020200 0.3957010 -0.1130390 -0.1382880 -0.3296530 1.1584280
0.7031630 -0.0014290 0.3927280 -0.1436980 -0.1763480 -0.5457640 -0.9634580
0.3441230 -0.0009410 0.1744770 -0.0103360 -0.0554040 1.1454310 -1.3245080
0.1413610 -0.0000530 0.0189460 0.3547360 0.5592910 0.5526250 2.2913730
0.0608630 -0.0000170 -0.0003280 0.5481010 0.5331150 -0.9642600 -1.1129320
Ti P
0.0259070 1.0000000
Ti P
4.8140000 1.0000000
Ti P
1.2166000 1.0000000
Ti D
196.9490000 0.0003820 -0.0003880 -0.0006220 -0.0006960
58.8372000 0.0033680 -0.0034280 -0.0054930 -0.0070890
22.5654000 0.0162420 -0.0165980 -0.0269680 -0.0310130
9.5756600 0.0523770 -0.0541720 -0.0895330 -0.1200550
4.3185900 0.1299280 -0.1366600 -0.2283740 -0.2789100
2.0232700 0.2312330 -0.2294490 -0.3312580 -0.3789610
0.9467780 0.3035610 -0.2549950 -0.1063490 0.5737430
0.4338760 0.3092680 -0.0476610 0.6310360 0.7279500
0.1922740 0.2316440 0.3948800 0.3966210 -1.2976560
0.0815020 0.1015400 0.4964530 -0.6180090 0.3203760
Ti D
0.0322850 1.0000000
Ti D
2.7905000 1.0000000
Ti D
1.3765000 1.0000000
Ti F
3.7381000 1.0000000
Ti F
1.4957000 1.0000000
Ti F
0.5985000 1.0000000
Ti F
0.1821000 1.0000000
Ti G
3.2185000 1.0000000
Ti G
1.2746000 1.0000000
Ti G
0.4002000 1.0000000
Ti H
2.7919000 1.0000000
Ti H
0.8721000 1.0000000
end
basis "V_cc-pwCVQZ-NR" SPHERICAL
V S
10251780.0000000 1.966291E-06 -1.100923E-06 2.278854E-07 -5.275948E-08 -1.003479E-07 -1.592148E-07 -1.885199E-07
1534920.0000000 1.528967E-05 -8.56325E-06 1.773942E-06 -4.107129E-07 -7.997061E-07 -1.278305E-06 -1.39455E-06
349300.9000000 8.043932E-05 -4.503678E-05 9.319992E-06 -2.157711E-06 -4.060397E-06 -6.420097E-06 -7.881519E-06
98942.0500000 0.0003397617 -0.0001903808 3.946449E-05 -9.13722E-06 -1.79807E-05 -2.883633E-05 -3.027981E-05
32281.3600000 0.001237405 -0.0006934284 0.000143572 -3.323885E-05 -6.18137E-05 -9.73589E-05 -0.000124316
11655.2700000 0.00402574 -0.002262429 0.0004702911 -0.0001088925 -0.0002168915 -0.0003491402 -0.0003507231
4546.5480000 0.01191912 -0.006724991 0.001399998 -0.0003241407 -0.0005942417 -0.0009316194 -0.00124644
1886.1850000 0.03215431 -0.01837325 0.003874111 -0.0008972319 -0.001814506 -0.002934959 -0.00278742
822.9417000 0.07785452 -0.0455526 0.009765942 -0.002262105 -0.004064807 -0.006333703 -0.009045618
374.3439000 0.1616367 -0.09996969 0.02244179 -0.005203068 -0.01079223 -0.01760698 -0.01522967
176.3069000 0.2634194 -0.1819111 0.04390091 -0.01019123 -0.01752264 -0.02696848 -0.04437496
85.4066100 0.2799986 -0.2458744 0.06843462 -0.0159482 -0.03573873 -0.05982079 -0.03793507
41.9043500 0.1473474 -0.1638089 0.0509650 -0.01193588 -0.01263079 -0.01545613 -0.08564216
19.1552500 0.06826405 0.1795843 -0.0853594 0.02018344 0.01393494 0.01103001 0.1715635
9.5716170 0.1194436 0.5389547 -0.3474804 0.08610071 0.2305046 0.4234006 0.2192374
4.7800860 0.08507582 0.3749098 -0.3672368 0.09487917 0.0936574 0.1454088 0.8190393
2.1618600 0.01125814 0.05200269 0.2385408 -0.07309753 0.00782896 -0.2197140 -2.4396980
1.0427110 -0.0003353521 -0.003775873 0.6888178 -0.2349632 -1.0538540 -2.1943290 0.9048685
0.4802820 0.0001070571 0.0001686888 0.3509919 -0.2500297 0.3865591 2.8574410 1.7069230
0.1176380 -2.979622E-05 -0.0003063802 0.01826144 0.3026096 1.9257830 -0.5832475 -4.6758140
0.0561740 4.672816E-05 0.0003238096 -0.005541134 0.6061635 -1.1464290 -1.6928450 6.0487340
V S
0.0256610 1.0000000
V S
4.4316000 1.0000000
V S
1.2776000 1.0000000
V P
28563.3200000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030
6757.1910000 0.0001010 -0.0000340 0.0000080 0.0000100 0.0000200 -0.0000290
2194.6520000 0.0005920 -0.0002020 0.0000490 0.0000600 0.0001290 -0.0001410
840.5257000 0.0026900 -0.0009200 0.0002210 0.0002750 0.0005360 -0.0007730
357.6666000 0.0100630 -0.0034590 0.0008380 0.0010330 0.0022030 -0.0024220
163.7534000 0.0316540 -0.0110250 0.0026560 0.0032960 0.0064280 -0.0092670
79.1446600 0.0834780 -0.0297320 0.0072330 0.0088960 0.0190710 -0.0205550
39.8385800 0.1772260 -0.0653490 0.0158080 0.0196130 0.0377120 -0.0564850
20.5853600 0.2883980 -0.1105270 0.0271720 0.0333180 0.0742670 -0.0714930
10.8430700 0.3294320 -0.1345370 0.0328010 0.0410090 0.0752600 -0.1577910
5.7779690 0.2121300 -0.0524370 0.0123380 0.0149590 0.0609980 -0.0215520
3.0431700 0.0558820 0.1822160 -0.0554180 -0.0642560 -0.2009760 0.2379500
1.5702390 0.0020970 0.3980180 -0.1156040 -0.1418170 -0.3453430 1.1318370
0.7949750 -0.0014710 0.3891530 -0.1390920 -0.1739660 -0.5018350 -1.0891800
0.3889800 -0.0009480 0.1727170 0.0006820 -0.0411320 1.1436310 -1.1257730
0.1573270 -0.0000550 0.0187460 0.3520090 0.5639950 0.5044870 2.1681890
0.0665660 -0.0000130 -0.0005940 0.5422050 0.5238960 -0.9441030 -1.1102630
V P
0.0278610 1.0000000
V P
5.6395000 1.0000000
V P
1.4302000 1.0000000
V D
238.0090000 0.0003500 -0.0003700 -0.0005750 0.0007340
71.1896000 0.0031300 -0.0033170 -0.0051570 0.0072580
27.3946000 0.0154780 -0.0164740 -0.0259290 0.0339580
11.7173000 0.0508290 -0.0548390 -0.0880590 0.1298550
5.3248000 0.1275480 -0.1408390 -0.2311790 0.3316480
2.5169800 0.2304470 -0.2395530 -0.3383520 0.3569830
1.1907500 0.3040580 -0.2519100 -0.0850300 -0.6934390
0.5518090 0.3083660 -0.0261060 0.6267990 -0.5768500
0.2469260 0.2290220 0.3877700 0.3834730 1.2280290
0.1051000 0.1013600 0.4867240 -0.6102620 -0.3167410
V D
0.0413930 1.0000000
V D
3.4512000 1.0000000
V D
1.7775000 1.0000000
V F
4.7261000 1.0000000
V F
1.9376000 1.0000000
V F
0.7944000 1.0000000
V F
0.2550000 1.0000000
V G
3.9825000 1.0000000
V G
1.6478000 1.0000000
V G
0.5645000 1.0000000
V H
3.6783000 1.0000000
V H
1.3165000 1.0000000
end
basis "Cr_cc-pwCVQZ-NR" SPHERICAL
Cr S
11016640.0000000 2.002522E-06 -1.118844E-06 2.358227E-07 -5.343793E-08 -1.038573E-07 -1.671645E-07 -2.018526E-07
1649423.0000000 1.557145E-05 -8.70279E-06 1.83614E-06 -4.166295E-07 -8.291687E-07 -1.331951E-06 -1.476099E-06
375358.9000000 8.192146E-05 -4.576974E-05 9.643686E-06 -2.183977E-06 -4.198902E-06 -6.764614E-06 -8.479016E-06
106323.6000000 0.0003460132 -0.0001934803 4.085166E-05 -9.275174E-06 -1.865777E-05 -2.994507E-05 -3.186673E-05
34689.7600000 0.001260141 -0.0007046922 0.0001485404 -3.361788E-05 -6.386131E-05 -0.000102993 -0.0001344019
12524.8300000 0.004099273 -0.002299139 0.0004868639 -0.0001106225 -0.0002252576 -0.0003611865 -0.0003665342
4885.7520000 0.01213424 -0.006833193 0.001448156 -0.0003275214 -0.0006131653 -0.0009903414 -0.001355222
2026.9180000 0.03271636 -0.01866493 0.004010503 -0.0009122671 -0.001886356 -0.003022002 -0.002884635
884.3645000 0.07912296 -0.04624835 0.01009579 -0.002281936 -0.004185316 -0.006778242 -0.009908511
402.3170000 0.1638397 -0.1013820 0.02321493 -0.005294506 -0.01123172 -0.01798719 -0.01547488
189.5271000 0.2655107 -0.1839390 0.04524056 -0.01022548 -0.01791544 -0.02926094 -0.04925232
91.8609500 0.2789671 -0.2469356 0.07025001 -0.01618464 -0.03714198 -0.05950832 -0.03533906
45.1247600 0.1444466 -0.1597390 0.05032135 -0.01124211 -0.01126485 -0.02030054 -0.09963499
20.6251200 0.06941606 0.1940936 -0.09350992 0.02096236 0.01522975 0.02995049 0.2140183
10.3197300 0.1195153 0.5461479 -0.3650249 0.09050667 0.2458640 0.4202560 0.2137561
5.1577230 0.08084582 0.3610571 -0.3530889 0.08642079 0.07882802 0.1844826 0.8609798
2.3126280 0.009975024 0.04658647 0.2829720 -0.0785363 -0.01862956 -0.4526654 -2.9258430
1.1030790 -0.000286577 -0.003493969 0.7001955 -0.2526007 -1.0962620 -1.8921570 1.9665580
0.4980420 0.0001176051 0.0002600074 0.3067473 -0.2133579 0.5510966 2.8485940 0.7515651
0.1182470 -2.164013E-05 -0.00024401 0.01083139 0.3577908 1.8947270 -1.1247750 -4.1073970
0.0573560 5.032702E-05 0.0003266435 -0.001458427 0.5691145 -1.3157730 -0.9810669 5.7017810
Cr S
0.0257600 1.0000000
Cr S
4.7691000 1.0000000
Cr S
1.4152000 1.0000000
Cr P
31539.8900000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
7460.2340000 0.0001000 -0.0000350 0.0000080 0.0000100 0.0000210 -0.0000310
2422.6220000 0.0005870 -0.0002030 0.0000480 0.0000610 0.0001340 -0.0001500
927.7547000 0.0026670 -0.0009260 0.0002180 0.0002770 0.0005590 -0.0008150
394.8041000 0.0099910 -0.0034870 0.0008270 0.0010410 0.0022970 -0.0025830
180.8027000 0.0314930 -0.0111410 0.0026260 0.0033380 0.0067270 -0.0098130
87.4239300 0.0832660 -0.0301280 0.0071720 0.0090130 0.0199900 -0.0221160
44.0342700 0.1773280 -0.0664840 0.0157380 0.0200130 0.0397890 -0.0602960
22.7770400 0.2892300 -0.1128540 0.0271540 0.0340000 0.0784260 -0.0781870
12.0154700 0.3296730 -0.1367850 0.0326310 0.0419930 0.0798820 -0.1674430
6.4117510 0.2108870 -0.0500570 0.0114930 0.0138040 0.0609720 -0.0135230
3.3811360 0.0551740 0.1884690 -0.0560770 -0.0662750 -0.2226880 0.3066960
1.7470540 0.0022300 0.4004550 -0.1142520 -0.1461070 -0.3668130 1.0907830
0.8850040 -0.0012840 0.3843320 -0.1337370 -0.1694750 -0.4471090 -1.2345450
0.4330280 -0.0008540 0.1695200 0.0034730 -0.0285870 1.1518010 -0.9015550
0.1734150 -0.0000460 0.0182570 0.3451660 0.5663070 0.4413050 2.0482660
0.0726080 -0.0000120 -0.0007430 0.5418440 0.5156880 -0.9140660 -1.1039840
Cr P
0.0299150 1.0000000
Cr P
6.4335000 1.0000000
Cr P
1.6473000 1.0000000
Cr D
268.0400000 0.0003600 -0.0004070 -0.0005820 0.0008280
80.2223000 0.0032360 -0.0036770 -0.0052760 0.0080720
30.8950000 0.0161530 -0.0184220 -0.0267230 0.0389600
13.2481000 0.0534180 -0.0620500 -0.0920120 0.1497060
6.0407700 0.1335240 -0.1589460 -0.2423410 0.3879330
2.8615900 0.2386370 -0.2629000 -0.3383560 0.2970340
1.3554500 0.3094550 -0.2438830 -0.0138860 -0.8758060
0.6282480 0.3056910 0.0377400 0.6731700 -0.2958520
0.2806230 0.2182890 0.4270640 0.2610890 1.2044240
0.1186680 0.0896930 0.4428120 -0.6613960 -0.5298930
Cr D
0.0459310 1.0000000
Cr D
4.0802000 1.0000000
Cr D
2.1475000 1.0000000
Cr F
5.6893000 1.0000000
Cr F
2.3514000 1.0000000
Cr F
0.9718000 1.0000000
Cr F
0.3175000 1.0000000
Cr G
4.6814000 1.0000000
Cr G
1.9685000 1.0000000
Cr G
0.6951000 1.0000000
Cr H
4.4461000 1.0000000
Cr H
1.6775000 1.0000000
end
basis "Mn_cc-pwCVQZ-NR" SPHERICAL
Mn S
12210500.0000000 2.018537E-06 -9.633574E-07 2.316977E-07 -5.127786E-08 -1.017421E-07 -1.64232E-07 -2.001522E-07
1828157.0000000 1.569638E-05 -7.493672E-06 1.803633E-06 -3.991995E-07 -8.110718E-07 -1.314241E-06 -1.478765E-06
416030.3000000 8.257853E-05 -3.941004E-05 9.476176E-06 -2.097137E-06 -4.116344E-06 -6.63284E-06 -8.372432E-06
117843.6000000 0.0003488107 -0.0001666155 4.012553E-05 -8.881375E-06 -1.823899E-05 -2.96042E-05 -3.208892E-05
38448.1400000 0.001270414 -0.0006069041 0.000145987 -3.230705E-05 -6.265924E-05 -0.0001007673 -0.0001321413
13881.7100000 0.004133905 -0.001981108 0.0004782368 -0.0001058611 -0.0002200741 -0.0003579039 -0.0003714493
5415.0020000 0.01224366 -0.005893486 0.001424063 -0.0003151614 -0.0006024678 -0.0009666897 -0.001326456
2246.4600000 0.0330604 -0.01613849 0.003942807 -0.0008730066 -0.0018430 -0.003005179 -0.002951265
980.1463000 0.08019877 -0.04018929 0.009952411 -0.002203528 -0.004127938 -0.006605816 -0.009655762
445.8952000 0.1671550 -0.08903423 0.0229242 -0.005081761 -0.01100471 -0.0180382 -0.01616919
210.0558000 0.2743977 -0.1646993 0.04501638 -0.009988834 -0.0179012 -0.02853084 -0.04776647
101.8046000 0.2963690 -0.2288840 0.07048742 -0.01570961 -0.03676227 -0.06124413 -0.04049212
50.0112600 0.1592852 -0.1560684 0.05291064 -0.01183955 -0.01301427 -0.01893791 -0.09389925
22.9393900 0.05681818 0.1882585 -0.08983951 0.02031039 0.01478153 0.01888653 0.1920182
11.5226400 0.0827899 0.5512725 -0.3626155 0.08593055 0.2391713 0.4329357 0.2440487
5.7763380 0.05840628 0.3755111 -0.3621266 0.08897427 0.08964957 0.1661622 0.8589060
2.6259590 0.007343047 0.05061607 0.2656979 -0.07678891 -0.01299627 -0.3401427 -2.7931450
1.2603220 -0.0002934793 -0.004926193 0.6892091 -0.2261750 -1.0513300 -2.0393200 1.5640690
0.5771300 -4.562245E-05 -0.0006126838 0.3337072 -0.2271869 0.4478536 2.7946610 1.1184620
0.1365820 -9.934988E-06 -0.0002821975 0.01594677 0.3003127 1.8048060 -0.7303582 -4.0546640
0.0635350 2.391143E-05 0.0003009192 -0.004614546 0.5953419 -1.0710260 -1.4080030 5.4620540
Mn S
0.0285210 1.0000000
Mn S
5.2819000 1.0000000
Mn S
1.5406000 1.0000000
Mn P
35005.1200000 0.0000110 -0.0000040 -0.0000010 0.0000010 0.0000030 -0.0000030
8279.4620000 0.0000980 -0.0000340 -0.0000080 0.0000100 0.0000210 -0.0000320
2688.4650000 0.0005720 -0.0001990 -0.0000460 0.0000610 0.0001380 -0.0001650
1029.4900000 0.0026040 -0.0009070 -0.0002080 0.0002780 0.0005680 -0.0008520
438.0708000 0.0097790 -0.0034250 -0.0007920 0.0010520 0.0023680 -0.0028640
200.6153000 0.0309380 -0.0109850 -0.0025220 0.0033660 0.0068870 -0.0103380
97.0076900 0.0821940 -0.0298560 -0.0069280 0.0091930 0.0208050 -0.0249200
48.8705200 0.1761490 -0.0663660 -0.0152920 0.0204040 0.0412070 -0.0639080
25.2928100 0.2891330 -0.1135040 -0.0266110 0.0352770 0.0829490 -0.0917040
13.3538200 0.3309560 -0.1379910 -0.0319780 0.0429860 0.0823300 -0.1688330
7.1317860 0.2122180 -0.0493550 -0.0112220 0.0147830 0.0676490 -0.0457170
3.7643650 0.0552270 0.1912420 0.0549880 -0.0708510 -0.2505870 0.4475430
1.9462650 0.0012070 0.4023550 0.1104650 -0.1488630 -0.3787840 1.0445440
0.9854550 -0.0023550 0.3821160 0.1281620 -0.1726610 -0.3965170 -1.4857210
0.4818650 -0.0013200 0.1681990 -0.0029800 -0.0048570 1.1501120 -0.5306040
0.1892120 -0.0000940 0.0179050 -0.3368240 0.5718810 0.3830850 1.8217180
0.0779800 -0.0000070 -0.0009580 -0.5424410 0.5013280 -0.8923280 -1.0684500
Mn P
0.0316850 1.0000000
Mn P
7.3332000 1.0000000
Mn P
1.9317000 1.0000000
Mn D
301.4270000 0.0003610 -0.0003670 -0.0005810 -0.0007460
90.3288000 0.0032590 -0.0033310 -0.0053040 -0.0068580
34.8337000 0.0164190 -0.0168130 -0.0270190 -0.0350360
14.9770000 0.0547600 -0.0569290 -0.0940670 -0.1265920
6.8498300 0.1367270 -0.1457700 -0.2469380 -0.3598640
3.2521700 0.2424190 -0.2466730 -0.3420510 -0.3065310
1.5430900 0.3103760 -0.2342270 -0.0146210 0.7526320
0.7156410 0.3021700 0.0233200 0.6120700 0.4176590
0.3193230 0.2135730 0.3875770 0.3201120 -1.0728320
0.1344280 0.0890940 0.4676950 -0.5609790 0.2000430
Mn D
0.0515700 1.0000000
Mn D
4.6932000 1.0000000
Mn D
2.4395000 1.0000000
Mn F
6.6965000 1.0000000
Mn F
2.7910000 1.0000000
Mn F
1.1632000 1.0000000
Mn F
0.3863000 1.0000000
Mn G
5.4808000 1.0000000
Mn G
2.3504000 1.0000000
Mn G
0.8651000 1.0000000
Mn H
5.1515000 1.0000000
Mn H
2.0003000 1.0000000
end
basis "Fe_cc-pwCVQZ-NR" SPHERICAL
Fe S
0.1327714E+08 1.976511E-06 -1.020185E-06 2.340322E-07 -5.062297E-08 -9.957952E-08 -1.678013E-07 -1.97919E-07
1987888.0000000 1.536912E-05 -7.935347E-06 1.821727E-06 -3.940586E-07 -7.925506E-07 -1.337004E-06 -1.454458E-06
452387.1000000 8.085571E-05 -4.173309E-05 9.571315E-06 -2.07034E-06 -4.031635E-06 -6.790249E-06 -8.296892E-06
128143.7000000 0.0003415253 -0.0001764249 4.052652E-05 -8.766406E-06 -1.780938E-05 -3.005871E-05 -3.147678E-05
41809.1700000 0.001243883 -0.0006426379 0.0001474531 -3.189537E-05 -6.14201E-05 -0.0001033899 -0.0001312505
15095.3300000 0.004047547 -0.00209744 0.0004830333 -0.0001044911 -0.00021473 -0.0003626365 -0.0003631851
5888.4380000 0.01198848 -0.00623875 0.001438609 -0.0003112113 -0.0005912544 -0.0009947359 -0.001321103
2442.8760000 0.03237358 -0.01707492 0.003983915 -0.0008620181 -0.001797193 -0.003038134 -0.002874345
1065.8570000 0.07854828 -0.0424857 0.01006355 -0.002178129 -0.004061089 -0.006831095 -0.009655667
484.9096000 0.1637396 -0.09392294 0.0232061 -0.00502697 -0.01073419 -0.01819172 -0.01565078
228.4585000 0.2687335 -0.1730554 0.0456678 -0.009908113 -0.01773464 -0.02987575 -0.0481821
110.7453000 0.2896317 -0.2386626 0.07169322 -0.01561357 -0.03586338 -0.06129076 -0.03801945
54.4311600 0.1554235 -0.1623971 0.05421018 -0.01187731 -0.01374002 -0.02302594 -0.09789664
25.0109600 0.06284331 0.1869345 -0.09163776 0.02031246 0.01645324 0.02701671 0.1990898
12.5926200 0.09927972 0.5495686 -0.3693219 0.08560291 0.2322749 0.4229967 0.2020013
6.3232020 0.06931444 0.3723118 -0.3616033 0.08702717 0.09256802 0.2153088 0.9776064
2.8833840 0.008885666 0.05057065 0.2734191 -0.07758197 -0.03322957 -0.4343164 -3.0035790
1.3828680 -0.00027762 -0.004072645 0.6889090 -0.2214919 -0.9860290 -1.9503480 1.8016620
0.6322010 1.27159E-06 -0.0002732199 0.3294179 -0.2196263 0.4046445 2.7202330 0.9747971
0.1492380 -1.537759E-05 -0.0002612296 0.01558687 0.2869893 1.6888890 -0.6123241 -3.8975570
0.0684940 2.552339E-05 0.0002547393 -0.004161049 0.5927434 -0.8479093 -1.4683290 5.2279090
Fe S
0.0303810 1.0000000
Fe S
5.6613000 1.0000000
Fe S
1.6068000 1.0000000
Fe P
38282.0500000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
9061.5560000 0.0000970 -0.0000340 0.0000070 0.0000110 0.0000220 -0.0000330
2944.4500000 0.0005660 -0.0001990 0.0000440 0.0000660 0.0001470 -0.0001780
1128.1580000 0.0025750 -0.0009110 0.0001970 0.0002950 0.0005980 -0.0008800
480.3380000 0.0096760 -0.0034370 0.0007510 0.0011340 0.0025270 -0.0030750
220.1368000 0.0306440 -0.0110420 0.0023910 0.0035850 0.0072600 -0.0107140
106.5482000 0.0815530 -0.0300610 0.0065950 0.0099500 0.0223000 -0.0269530
53.7426200 0.1752450 -0.0670490 0.0145700 0.0218100 0.0435920 -0.0662790
27.8631800 0.2884650 -0.1150700 0.0255290 0.0386610 0.0898240 -0.1011440
14.7438200 0.3307340 -0.1399170 0.0304850 0.0456280 0.0863280 -0.1704670
7.8933510 0.2127700 -0.0494800 0.0108530 0.0179580 0.0797000 -0.0837750
4.1794970 0.0562030 0.1917090 -0.0523850 -0.0815930 -0.2943090 0.6056490
2.1656690 0.0018070 0.4030120 -0.1032710 -0.1581940 -0.4046430 0.9572390
1.0972400 -0.0019990 0.3807170 -0.1212410 -0.1890710 -0.3242020 -1.7348360
0.5360850 -0.0011550 0.1693050 0.0008400 0.0446210 1.1898370 -0.0978650
0.2023740 -0.0000790 0.0178720 0.3272880 0.6116920 0.2280980 1.5748130
0.0817420 -0.0000030 -0.0014330 0.5442260 0.4461700 -0.8474340 -1.0818170
Fe P
0.0326620 1.0000000
Fe P
8.3381000 1.0000000
Fe P
2.2565000 1.0000000
Fe D
338.5060000 0.0003560 -0.0003910 -0.0005650 -0.0008160
101.4920000 0.0032290 -0.0035760 -0.0051850 -0.0071240
39.1867000 0.0164140 -0.0181910 -0.0266110 -0.0385600
16.9034000 0.0551330 -0.0620900 -0.0930790 -0.1335670
7.7629600 0.1375020 -0.1592870 -0.2482970 -0.4152110
3.6988700 0.2425950 -0.2697760 -0.3498230 -0.2793690
1.7596300 0.3085230 -0.2389970 0.0369220 0.9276650
0.8166510 0.2998140 0.0619850 0.6494720 0.1855890
0.3638210 0.2150480 0.4136570 0.2342380 -1.0796160
0.1525410 0.0925770 0.4348780 -0.6097450 0.4197090
Fe D
0.0579910 1.0000000
Fe D
5.5048000 1.0000000
Fe D
2.9128000 1.0000000
Fe F
7.8340000 1.0000000
Fe F
3.2859000 1.0000000
Fe F
1.3782000 1.0000000
Fe F
0.4624000 1.0000000
Fe G
6.3980000 1.0000000
Fe G
2.7936000 1.0000000
Fe G
1.0668000 1.0000000
Fe H
5.9288000 1.0000000
Fe H
2.3842000 1.0000000
end
basis "Co_cc-pwCVQZ-NR" SPHERICAL
Co S
0.1437022E+08 1.961579E-06 -1.032046E-06 2.357772E-07 -4.98388E-08 -9.633772E-08 -1.73362E-07 -1.968109E-07
2151540.0000000 1.525308E-05 -8.027614E-06 1.8353E-06 -3.879304E-07 -7.654083E-07 -1.376434E-06 -1.439789E-06
489625.7000000 8.024671E-05 -4.22193E-05 9.642951E-06 -2.038379E-06 -3.90364E-06 -7.026909E-06 -8.265947E-06
138690.3000000 0.0003389582 -0.0001784817 4.082978E-05 -8.630129E-06 -1.718665E-05 -3.089757E-05 -3.108989E-05
45249.8900000 0.001234551 -0.0006501411 0.000148563 -3.140519E-05 -5.95264E-05 -0.0001071929 -0.0001310184
16337.6200000 0.004017237 -0.002121909 0.0004866688 -0.0001028682 -0.0002070482 -0.0003721161 -0.0003577366
6373.0730000 0.01189936 -0.006311755 0.001449618 -0.0003064776 -0.0005737293 -0.001033758 -0.001321726
2643.9580000 0.03213721 -0.01727558 0.004015116 -0.0008488581 -0.001731567 -0.003111602 -0.00282163
1153.6140000 0.0779997 -0.04299353 0.0101482 -0.002146732 -0.003950029 -0.007127428 -0.009692646
524.8606000 0.1626825 -0.09507125 0.02342321 -0.004957499 -0.01033969 -0.01859372 -0.01528143
247.3069000 0.2671849 -0.1752212 0.0461722 -0.009792183 -0.01736027 -0.03148302 -0.04871094
119.9063000 0.2881411 -0.2416127 0.07262205 -0.01545065 -0.03449074 -0.06222078 -0.03611465
58.9642900 0.1548301 -0.1645933 0.0551247 -0.01181794 -0.0142204 -0.02684359 -0.1014559
27.1361600 0.06451896 0.1880060 -0.09356803 0.02031574 0.01816713 0.0349936 0.2059185
13.6891200 0.1030728 0.5505157 -0.3752066 0.08494754 0.2219044 0.4220093 0.1740209
6.8827710 0.07137991 0.3701682 -0.3595010 0.0845587 0.09496945 0.2573147 1.0618960
3.1446470 0.009131332 0.05007243 0.2821187 -0.07824438 -0.0535677 -0.5363089 -3.1875120
1.5062660 -0.0002919679 -0.003975686 0.6882851 -0.2161403 -0.9071045 -1.8561120 2.0527300
0.6872680 -5.581488E-06 -0.0002896409 0.3243680 -0.2120657 0.3491874 2.6514750 0.7962451
0.1609720 -1.732351E-05 -0.0002552515 0.01501498 0.2777048 1.5866890 -0.5228775 -3.7309490
0.0730170 2.132347E-05 0.0002182807 -0.003906005 0.5886342 -0.6425986 -1.4830860 5.0181100
Co S
0.0320710 1.0000000
Co S
6.0721000 1.0000000
Co S
1.6842000 1.0000000
Co P
41961.4000000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000040
9928.3060000 0.0000950 -0.0000340 0.0000070 0.0000110 0.0000230 -0.0000330
3224.9710000 0.0005570 -0.0001980 0.0000440 0.0000690 0.0001500 -0.0001850
1235.2930000 0.0025380 -0.0009060 0.0001990 0.0003080 0.0006200 -0.0008870
525.8469000 0.0095540 -0.0034280 0.0007600 0.0011870 0.0025920 -0.0032040
240.9762000 0.0303350 -0.0110390 0.0024250 0.0037600 0.0075710 -0.0108490
116.6418000 0.0809840 -0.0301570 0.0067060 0.0104780 0.0230010 -0.0283310
58.8483400 0.1746920 -0.0675490 0.0148900 0.0230580 0.0459430 -0.0673690
30.5291000 0.2885440 -0.1164660 0.0261810 0.0410950 0.0929370 -0.1083230
16.1694300 0.3311360 -0.1414410 0.0313100 0.0485290 0.0934070 -0.1719860
8.6642360 0.2128970 -0.0487170 0.0108480 0.0188210 0.0801520 -0.1084480
4.5919430 0.0562950 0.1946550 -0.0538620 -0.0889830 -0.3177930 0.7416070
2.3810480 0.0018950 0.4041480 -0.1061120 -0.1710610 -0.4378130 0.8082640
1.2062460 -0.0019550 0.3789040 -0.1217750 -0.1897640 -0.2329460 -1.7802720
0.5888220 -0.0011260 0.1673060 0.0038630 0.0718740 1.1648970 0.0636530
0.2246580 -0.0000740 0.0177190 0.3271980 0.6049170 0.1731560 1.4742420
0.0904360 -0.0000030 -0.0012520 0.5419610 0.4357830 -0.8160710 -1.0385490
Co P
0.0358480 1.0000000
Co P
9.3655000 1.0000000
Co P
2.5688000 1.0000000
Co D
375.3200000 0.0003560 -0.0004110 -0.0005450 -0.0008270
112.6040000 0.0032390 -0.0037740 -0.0050280 -0.0070410
43.5190000 0.0165690 -0.0193160 -0.0259450 -0.0392680
18.8147000 0.0559830 -0.0664370 -0.0911040 -0.1333410
8.6649100 0.1394030 -0.1705420 -0.2453950 -0.4342300
4.1371100 0.2443780 -0.2854770 -0.3481600 -0.2565540
1.9708000 0.3081070 -0.2328840 0.0700830 0.9662400
0.9150070 0.2972660 0.0944710 0.6494450 0.1097980
0.4073700 0.2136850 0.4201780 0.1939420 -1.0470350
0.1704440 0.0934140 0.4094740 -0.6184680 0.4375990
Co D
0.0643790 1.0000000
Co D
6.2594000 1.0000000
Co D
3.3241000 1.0000000
Co F
9.0321000 1.0000000
Co F
3.8111000 1.0000000
Co F
1.6081000 1.0000000
Co F
0.5442000 1.0000000
Co G
7.3560000 1.0000000
Co G
3.2498000 1.0000000
Co G
1.2700000 1.0000000
Co H
6.7510000 1.0000000
Co H
2.7959000 1.0000000
end
basis "Ni_cc-pwCVQZ-NR" SPHERICAL
Ni S
15503020.0000000 2.085023E-06 -7.298155E-07 2.453237E-07 -5.114261E-08 -9.762069E-08 -1.771733E-07 -1.988311E-07
2321071.0000000 1.621425E-05 -5.677768E-06 1.909637E-06 -3.980779E-07 -7.741142E-07 -1.397615E-06 -1.449716E-06
528180.2000000 8.530773E-05 -2.985922E-05 1.003489E-05 -2.092033E-06 -3.959746E-06 -7.203859E-06 -8.363444E-06
149604.0000000 0.0003603793 -0.0001262784 4.248835E-05 -8.856836E-06 -1.736914E-05 -3.128552E-05 -3.125532E-05
48809.0700000 0.001312632 -0.0004600252 0.0001546187 -3.223602E-05 -6.044953E-05 -0.0001102699 -0.0001327624
17622.3900000 0.004272395 -0.00150323 0.000506455 -0.0001055757 -0.0002090555 -0.0003755735 -0.0003589662
6874.2010000 0.01265994 -0.004479171 0.00150884 -0.0003146356 -0.0005834312 -0.0010679 -0.001341488
2851.8570000 0.03423065 -0.01232512 0.004178816 -0.0008714113 -0.001746713 -0.003128427 -0.002824018
1244.3340000 0.08326735 -0.03097639 0.01056668 -0.002205415 -0.004026784 -0.007410272 -0.009863607
566.1547000 0.1745758 -0.06998651 0.0243930 -0.005095517 -0.01042362 -0.01859501 -0.01523481
266.7873000 0.2898023 -0.1339256 0.04812101 -0.01008237 -0.01781172 -0.03322798 -0.04984489
129.3752000 0.3207323 -0.1966881 0.0756517 -0.0159207 -0.03466996 -0.0611844 -0.03522354
63.6516100 0.1778265 -0.1402258 0.05748534 -0.01222037 -0.01540945 -0.03286334 -0.1056424
29.3330200 0.03633007 0.1960730 -0.09783186 0.02115869 0.02086455 0.04844202 0.2138034
14.8221200 0.02089458 0.5564517 -0.3864536 0.08747304 0.2206820 0.3989880 0.1517675
7.4605130 0.01596954 0.3702167 -0.3606598 0.08511605 0.1073966 0.3379290 1.1804280
3.4135760 0.001730245 0.05396034 0.2888650 -0.08115683 -0.08310668 -0.7016224 -3.5264900
1.6328840 0.0004817365 0.004706492 0.6830917 -0.2166359 -0.8942999 -1.6944340 2.5508150
0.7435790 0.00012468 0.003736115 0.3206778 -0.2076958 0.3750141 2.5826800 0.4306461
0.1725920 2.340378E-05 -7.46805E-05 0.01651471 0.2699296 1.4967530 -0.5498758 -3.4500410
0.0774200 -1.348962E-05 9.575336E-05 0.0003124693 0.5842711 -0.5320390 -1.3945510 4.7403420
Ni S
0.0337010 1.0000000
Ni S
6.5001000 1.0000000
Ni S
1.7599000 1.0000000
Ni P
45066.6200000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040
10662.6400000 0.0000960 -0.0000350 0.0000070 0.0000140 0.0000240 0.0000360
3463.4310000 0.0005640 -0.0002020 0.0000410 0.0000840 0.0001550 0.0001990
1326.6240000 0.0025700 -0.0009250 0.0001860 0.0003710 0.0006460 0.0009590
564.7414000 0.0096770 -0.0034990 0.0007120 0.0014600 0.0026890 0.0034630
258.8288000 0.0307420 -0.0112800 0.0022690 0.0045370 0.0078990 0.0117560
125.3115000 0.0820650 -0.0308190 0.0062910 0.0129220 0.0239120 0.0306900
63.2423300 0.1768450 -0.0690360 0.0139340 0.0277660 0.0480060 0.0730810
32.8240600 0.2911620 -0.1187330 0.0245310 0.0509560 0.0962130 0.1168270
17.3969200 0.3308160 -0.1424430 0.0287700 0.0567450 0.0975820 0.1911630
9.3243940 0.2088190 -0.0431070 0.0087810 0.0241190 0.0770220 0.1065430
4.9388390 0.0537390 0.2034990 -0.0517310 -0.1250870 -0.3601360 -0.9499240
2.5620250 0.0017090 0.4062280 -0.0959450 -0.2065410 -0.4455890 -0.5636050
1.2992940 -0.0017980 0.3709380 -0.1106750 -0.2149830 -0.1165380 1.9346110
0.6346780 -0.0010460 0.1643120 0.0027270 0.2078190 1.1705030 -0.5101770
0.2322620 -0.0000620 0.0172650 0.3150270 0.6385420 -0.0389310 -1.1722970
0.0915460 0.0000000 -0.0016820 0.5428100 0.3262840 -0.7688140 1.0158980
Ni P
0.0356430 1.0000000
Ni P
10.4165000 1.0000000
Ni P
2.9093000 1.0000000
Ni D
414.3427000 0.0003500 -0.0003620 -0.0005290 -0.0007870
124.3926000 0.0032000 -0.0033350 -0.0049280 -0.0067780
48.1154000 0.0164770 -0.0171760 -0.0253720 -0.0377260
20.8420000 0.0560010 -0.0592450 -0.0896540 -0.1291250
9.6221000 0.1392340 -0.1512320 -0.2387440 -0.4148090
4.6034000 0.2427760 -0.2544610 -0.3597210 -0.2839570
2.1963000 0.3040690 -0.2287180 0.0044440 0.8671940
1.0206000 0.2933190 0.0206160 0.5965470 0.2723270
0.4544000 0.2172590 0.3427530 0.3313020 -0.9868420
0.1900000 0.1046990 0.4738710 -0.5090090 0.1853600
Ni D
0.0715000 1.0000000
Ni D
6.9565000 1.0000000
Ni D
3.6674000 1.0000000
Ni F
10.3791000 1.0000000
Ni F
4.4257000 1.0000000
Ni F
1.8872000 1.0000000
Ni F
0.6538000 1.0000000
Ni G
8.5105000 1.0000000
Ni G
3.8307000 1.0000000
Ni G
1.5457000 1.0000000
Ni H
7.7448000 1.0000000
Ni H
3.3495000 1.0000000
end
basis "Cu_cc-pwCVQZ-NR" SPHERICAL
Cu S
16665490.0000000 1.92221E-06 -1.082642E-06 2.389605E-07 -4.823436E-08 -8.876635E-08 -1.849356E-07 -1.980951E-07
2495213.0000000 1.494655E-05 -8.420869E-06 1.860009E-06 -3.753858E-07 -7.032135E-07 -1.461905E-06 -1.446191E-06
567850.7000000 7.863106E-05 -4.428625E-05 9.77258E-06 -1.972743E-06 -3.601366E-06 -7.510534E-06 -8.326308E-06
160853.1000000 0.0003321189 -0.0001872071 4.137619E-05 -8.349961E-06 -1.576871E-05 -3.274989E-05 -3.11938E-05
52481.8600000 0.001209649 -0.0006819265 0.0001505588 -3.039535E-05 -5.499726E-05 -0.0001148239 -0.0001320842
18948.8500000 0.003936231 -0.002225485 0.0004932175 -9.95301E-05 -0.0001897055 -0.0003935903 -0.0003585362
7391.6550000 0.01166031 -0.00661962 0.001469467 -0.0002967188 -0.0005311656 -0.001110617 -0.001333996
3066.5170000 0.03149512 -0.0181140 0.004071487 -0.0008217293 -0.001584593 -0.003284174 -0.002824728
1337.9940000 0.07646385 -0.04506622 0.01030091 -0.002081377 -0.003671316 -0.007697235 -0.009806333
608.7830000 0.1595162 -0.09955443 0.02381408 -0.004811149 -0.009458893 -0.01959013 -0.01529323
286.8980000 0.2618983 -0.1830558 0.04707008 -0.009537683 -0.01630134 -0.03444712 -0.04956573
139.1530000 0.2816708 -0.2510577 0.0742445 -0.01507351 -0.03145402 -0.06507176 -0.03583468
68.4945500 0.1509587 -0.1703417 0.05657657 -0.01161088 -0.01444712 -0.03269416 -0.1044906
31.6010800 0.07041955 0.1900077 -0.09760862 0.02032716 0.02037856 0.04738915 0.2105854
15.9915800 0.1180039 0.5507048 -0.3856399 0.08327403 0.1997307 0.4333712 0.1646732
8.0565100 0.08015187 0.3642532 -0.3540312 0.07953125 0.09475926 0.3189521 1.1505130
3.6903290 0.01020122 0.04868977 0.2983959 -0.07901524 -0.07935398 -0.7281955 -3.4837320
1.7629020 -0.0003720464 -0.003799993 0.6861809 -0.2054312 -0.7591353 -1.6631160 2.5166360
0.8012690 -2.206886E-05 -0.0003156308 0.3150989 -0.1985134 0.2365079 2.5132670 0.4429064
0.1842430 -2.401085E-05 -0.0002430411 0.01394564 0.2627133 1.4226040 -0.3736861 -3.4043100
0.0817930 1.529816E-05 0.0001553645 -0.00361164 0.5794031 -0.3066203 -1.4791020 4.6278500
Cu S
0.0353030 1.0000000
Cu S
7.2310000 1.0000000
Cu S
1.9080000 1.0000000
Cu P
48218.4100000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040
11420.5500000 0.0000970 -0.0000350 0.0000070 0.0000130 0.0000250 0.0000370
3713.5690000 0.0005690 -0.0002060 0.0000400 0.0000790 0.0001630 0.0001900
1423.7620000 0.0025890 -0.0009410 0.0001820 0.0003490 0.0006760 0.0009780
606.6041000 0.0097420 -0.0035560 0.0006970 0.0013730 0.0028080 0.0033080
278.2564000 0.0309300 -0.0114610 0.0022200 0.0042610 0.0082550 0.0119800
134.8449000 0.0825300 -0.0313090 0.0061630 0.0121460 0.0249460 0.0292070
68.1225400 0.1777580 -0.0701390 0.0136310 0.0260640 0.0501600 0.0751220
35.4008800 0.2922250 -0.1205620 0.0240330 0.0479070 0.1002890 0.1078350
18.7902900 0.3303490 -0.1435520 0.0278620 0.0528290 0.1023190 0.2073790
10.0835600 0.2068630 -0.0403270 0.0079750 0.0215750 0.0772410 0.0604060
5.3461200 0.0527930 0.2084660 -0.0511330 -0.1177830 -0.3844490 -0.8949770
2.7752280 0.0017180 0.4087240 -0.0923050 -0.1883970 -0.4513540 -0.5584020
1.4075640 -0.0017010 0.3682010 -0.1064580 -0.2019160 -0.0947780 1.8997060
0.6872130 -0.0009760 0.1596530 0.0037380 0.1737430 1.1731180 -0.5022240
0.2468220 -0.0000540 0.0159550 0.3105410 0.6368480 -0.0541330 -1.1824130
0.0962200 0.0000000 -0.0016810 0.5419030 0.3515180 -0.7282440 1.0445070
Cu P
0.0370370 1.0000000
Cu P
11.9218000 1.0000000
Cu P
3.2325000 1.0000000
Cu D
527.8860000 0.0002560 -0.0003160 0.0003790 -0.0005930
158.7330000 0.0023780 -0.0029580 0.0035730 -0.0051060
61.5556000 0.0127220 -0.0158770 0.0192290 -0.0299220
26.8834000 0.0450120 -0.0568640 0.0699030 -0.1032930
12.5175000 0.1171960 -0.1535840 0.1993800 -0.3595680
6.0697700 0.2185550 -0.2811390 0.3488480 -0.4128070
2.9583190 0.2914480 -0.2685180 0.0513940 0.7476890
1.4141220 0.2971380 0.0231300 -0.5596790 0.5425150
0.6533290 0.2360920 0.3566200 -0.3845810 -0.9777060
0.2866920 0.1314440 0.4184700 0.4389250 -0.0886030
Cu D
0.1150140 1.0000000
Cu D
8.4804000 1.0000000
Cu D
4.4553000 1.0000000
Cu F
11.9463000 1.0000000
Cu F
5.0345000 1.0000000
Cu F
2.1217000 1.0000000
Cu F
0.7391000 1.0000000
Cu G
9.5934000 1.0000000
Cu G
4.3083000 1.0000000
Cu G
1.7760000 1.0000000
Cu H
8.5704000 1.0000000
Cu H
3.7909000 1.0000000
end
basis "Zn_cc-pwCVQZ-NR" SPHERICAL
Zn S
0.1785293E+08 2.106603E-06 -6.503871E-07 2.455424E-07 4.916948E-08 -1.379282E-07 -1.951222E-07 -2.631275E-07
2673038.0000000 1.638051E-05 -5.059606E-06 1.911263E-06 3.829348E-07 -1.098688E-06 -1.513488E-06 -1.954514E-06
608324.4000000 8.617178E-05 -2.660362E-05 1.004137E-05 2.010287E-06 -5.581627E-06 -7.991991E-06 -1.098059E-05
172317.6000000 0.0003640028 -0.0001125168 4.25171E-05 8.520784E-06 -2.469757E-05 -3.361493E-05 -4.252529E-05
56222.6900000 0.001325778 -0.0004098844 0.0001546957 3.096268E-05 -8.4997E-05 -0.0001233416 -0.0001728905
20299.8500000 0.004315394 -0.001340085 0.0005068054 0.000101604 -0.000297955 -0.0004000292 -0.0004940605
7918.8710000 0.01278917 -0.003996271 0.001509742 0.0003021322 -0.0008180999 -0.001206705 -0.001731281
3285.3400000 0.03459541 -0.01102397 0.004183744 0.0008393851 -0.002498043 -0.003298144 -0.003952778
1433.5240000 0.08423468 -0.02783658 0.01058425 0.00211904 -0.005630866 -0.008503531 -0.01260194
652.2889000 0.1769497 -0.0635220 0.02447935 0.004923291 -0.01501607 -0.01932075 -0.02205362
307.4360000 0.2947718 -0.1235647 0.04837945 0.009713665 -0.02479935 -0.0395118 -0.06268701
149.1466000 0.3286054 -0.1860330 0.07630985 0.01549413 -0.05092472 -0.06074193 -0.05878225
73.4510800 0.1837326 -0.1345412 0.05798021 0.0117057 -0.01923797 -0.05154698 -0.1200370
33.9256200 0.0284564 0.2026370 -0.1010517 -0.02068558 0.0248084 0.0906352 0.2236128
17.1894700 -0.001562471 0.5627948 -0.3950702 -0.08652477 0.3402582 0.3930253 0.4980742
8.6665950 0.001057694 0.3687315 -0.3534286 -0.07840824 0.1317501 0.5283548 1.1915800
3.9725050 -0.0004832147 0.05055865 0.3070109 0.07950591 -0.2092734 -1.4626110 -5.6490630
1.8946650 0.0001795943 -0.00028561 0.6935144 0.2182560 -1.2899700 -0.8366769 6.8434890
0.8593850 -7.198366E-05 0.001213965 0.3040583 0.1957366 0.9898685 2.6151680 -3.3201000
0.1952560 2.200105E-05 -0.0001706895 0.01003318 -0.3195337 1.4779600 -2.2413220 -0.2249601
0.0858540 -1.56551E-05 0.0001266229 -0.004007622 -0.5833695 -1.2347640 0.7597394 1.9021540
Zn S
0.0367810 1.0000000
Zn S
8.3276000 1.0000000
Zn S
3.4194000 1.0000000
Zn P
52867.9300000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
12511.7900000 0.0000940 -0.0000350 0.0000060 0.0000110 0.0000240 -0.0000360
4065.2860000 0.0005510 -0.0002060 0.0000380 0.0000670 0.0001590 -0.0001740
1557.5950000 0.0025110 -0.0009420 0.0001730 0.0002960 0.0006460 -0.0009530
663.2892000 0.0094700 -0.0035700 0.0006640 0.0011570 0.0027470 -0.0030470
304.1561000 0.0301690 -0.0115400 0.0021200 0.0036340 0.0079380 -0.0117360
147.3680000 0.0808550 -0.0316520 0.0059160 0.0103070 0.0246010 -0.0270160
74.4546900 0.1751390 -0.0712850 0.0131530 0.0224820 0.0485760 -0.0747980
38.7149300 0.2897160 -0.1232840 0.0233720 0.0410330 0.1006820 -0.0982370
20.5702200 0.3298490 -0.1476380 0.0272210 0.0464600 0.0984680 -0.2150840
11.0542500 0.2092940 -0.0444770 0.0083340 0.0181460 0.0862350 -0.0322140
5.8746610 0.0562590 0.2053650 -0.0488600 -0.0943640 -0.3793800 0.7563080
3.0529360 0.0050520 0.4100860 -0.0888940 -0.1601770 -0.4203930 0.7019320
1.5472250 0.0009970 0.3721450 -0.1036180 -0.1808950 -0.1825620 -1.8141870
0.7541510 0.0001870 0.1581180 0.0010510 0.0948260 1.1778870 0.2914540
0.2653490 0.0000510 0.0145400 0.3030640 0.6291530 0.0519740 1.2956230
0.1020670 -0.0000130 -0.0016080 0.5427240 0.4083180 -0.7444770 -1.0670890
Zn P
0.0387550 1.0000000
Zn P
12.5357000 1.0000000
Zn P
3.4227000 1.0000000
Zn D
639.7806000 0.0002080 -0.0002900 -0.0003170 0.0004520
192.6742000 0.0019540 -0.0027380 -0.0030560 0.0038790
74.8436800 0.0107110 -0.0151110 -0.0167530 0.0235700
32.8604800 0.0390570 -0.0556430 -0.0627120 0.0825260
15.3935300 0.1048480 -0.1558640 -0.1879800 0.2972800
7.5255120 0.2045690 -0.3034890 -0.3720840 0.4368320
3.7154290 0.2852080 -0.3062760 -0.0234390 -0.6042900
1.8064590 0.3014460 0.0333950 0.6054700 -0.6746050
0.8529730 0.2462280 0.4000750 0.3230630 0.9387020
0.3847800 0.1390160 0.3899720 -0.4713720 0.2779680
Zn D
0.1593370 1.0000000
Zn D
9.2094000 1.0000000
Zn D
5.2262000 1.0000000
Zn F
13.2355000 1.0000000
Zn F
5.6706000 1.0000000
Zn F
2.4295000 1.0000000
Zn F
0.8530000 1.0000000
Zn G
10.7902000 1.0000000
Zn G
4.9368000 1.0000000
Zn G
2.0693000 1.0000000
Zn H
9.6086000 1.0000000
Zn H
4.4136000 1.0000000
end
|