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RoosTZ
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! Roos Augmented Triple Zeta ANO EMSL Basis Set Exchange Library 6/9/11 8:48 PM
! Elements References
! -------- ----------
! H - Ne: P.O. Widmark, P.A. Malmqvist, B. Roos, Theor. Chim. Acta, 77,
! 291 (1990).
! Na - Ar: P.O. Widmark, B. J. Persson and B. Roos Theor. Chim. Acta, 79,
! 419 (1991).
! Sc - Zn: R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos,
! Theor. Chim. Acta, 92, 149 (1995).
!
H:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
3
0 1 2
4 3 2
8 4 3
188.6144500 28.2765960 6.4248300 1.8150410 0.5910630
0.2121490 0.0798910 0.0279620
0.0009639 -0.0013119 0.0024224 -0.0115701
0.0074920 -0.0103451 0.0203382 -0.0837154
0.0375954 -0.0504953 0.0896394 -0.4451663
0.1433950 -0.2073855 0.4422907 -1.1462710
0.3486363 -0.4350885 0.5757144 2.5031871
0.4382974 -0.0247297 -0.9802890 -1.5828493
0.1651066 0.3225260 -0.6721538 0.0309656
0.0210229 0.7072754 1.1417685 0.3086286
2.3050000 0.8067500 0.2823620 0.0988270
0.1127902 -0.2108688 0.7599501
0.4185075 -0.5943796 0.1646159
0.4700077 0.0896889 -1.3710140
0.1826260 0.8611634 1.0593155
1.8190000 0.7276000 0.2910400
0.2705134 -0.7938035
0.5510125 -0.0914252
0.3310866 0.8620033
HE:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
3
0 1 2
4 3 2
9 4 3
1149.2705000 172.0445700 39.0804650 11.0361730 3.5641520
1.2404430 0.4473160 0.1642060 0.0574720
0.0003577 -0.0005306 0.0007054 -0.0004722
0.0027728 -0.0040330 0.0070519 -0.0104722
0.0142983 -0.0225804 0.0312603 -0.0194099
0.0558674 -0.1026255 0.3219796 -0.7127356
0.1633628 -0.4577114 1.0047488 -0.0101329
0.3313314 -0.6059653 -1.2908040 1.9343339
0.4142972 0.5713133 -0.4725896 -2.5416590
0.1890322 0.5475834 0.9530882 0.8981405
0.0051560 0.0116590 0.0506169 0.5439594
4.5500000 1.5925000 0.5573750 0.1950810
0.0892606 -0.1867350 0.8548922
0.3805023 -0.5117345 0.1092670
0.4491237 -0.1981506 -1.2638120
0.2776544 0.9958797 0.9024332
3.4000000 1.3600000 0.5440000
0.2805521 -0.9514716
0.5655831 0.1850587
0.3033296 0.6987400
LI:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
5 4 3 2
14 9 4 3
9497.9344000 1416.8112000 321.4599400 91.1241630 29.9998910
11.0176310 4.3728010 1.8312560 0.8022610 0.3626480
0.1139950 0.0512370 0.0224680 0.0078600
0.0000747 -0.0000110 0.0000064 -0.0000401 0.0001553
0.0005836 -0.0000857 0.0000489 -0.0003102 0.0012129
0.0030610 -0.0004507 0.0002658 -0.0016465 0.0063465
0.0126011 -0.0018630 0.0010685 -0.0066395 0.0259317
0.0423472 -0.0063575 0.0039771 -0.0226602 0.0853295
0.1147580 -0.0177673 0.0112030 -0.0582447 0.2196247
0.2393659 -0.0397968 0.0312189 -0.1222607 0.4038897
0.3575918 -0.0701282 0.0616508 -0.1352471 0.3648827
0.3033758 -0.1029469 0.1506502 -0.0542651 -0.5509683
0.0863793 -0.0937078 0.1874783 0.0832013 -1.3876100
0.0026439 0.2201288 -1.0941070 1.7479350 1.9839088
0.0012170 0.5933774 -0.2924223 -1.6463070 -0.7590298
0.0005620 0.2945275 0.8480944 -0.7408542 -0.6844426
0.0000197 0.0249503 0.4480009 1.3038650 0.6414520
13.1195040 3.0774242 1.0988005 0.4357784 0.1802432
0.0761333 0.0325465 0.0140182 0.0049064
0.0014490 -0.0023268 0.0094825 -0.0105332
0.0079958 -0.0112242 0.0632078 -0.0734282
0.0213485 -0.0344626 0.1751466 -0.2410174
0.0501195 -0.0338775 0.5768939 -0.8859633
0.1954739 -0.4544520 0.5563516 1.6251780
0.4191119 -0.4963084 -1.2910820 -0.3335684
0.3481647 0.4885879 0.2070521 -1.2504850
0.1505975 0.5602339 0.4286728 0.9468121
0.0157033 0.0702807 0.0043312 0.2039821
0.4500000 0.1575000 0.0551250 0.0192938
0.0223729 -0.0304618 0.1766793
0.3750879 -0.5734588 0.9944718
0.4689173 -0.2741871 -1.5526210
0.3653629 0.9562883 0.8786901
0.2400000 0.0960000 0.0384000
0.3877783 -0.3795652
0.4016098 -0.6103086
0.4461499 1.0900688
BE:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
5 4 3 2
14 9 4 3
22628.5990000 3372.3181000 760.3504000 211.7404800 67.2234680
23.3721770 8.7213730 3.4680910 1.4521440 0.6086150
0.2576860 0.1041760 0.0424270 0.0148490
0.0000533 -0.0000102 0.0000124 -0.0000163 0.0000203
0.0004181 -0.0000804 0.0000976 -0.0001087 0.0001393
0.0022260 -0.0004281 0.0005167 -0.0007272 0.0008993
0.0095628 -0.0018487 0.0022526 -0.0023214 0.0030392
0.0348179 -0.0068008 0.0082282 -0.0124024 0.0155553
0.1059461 -0.0213719 0.0264413 -0.0250911 0.0369774
0.2456632 -0.0530352 0.0657897 -0.1164622 0.1584546
0.3860736 -0.1004577 0.1301064 -0.0631167 0.0835983
0.3103732 -0.1375139 0.1975492 -0.6700337 0.9577519
0.0638940 -0.0650704 0.0749265 1.2263580 -3.5277230
-0.0015314 0.3245732 -1.3887220 1.0746878 3.7533891
0.0011825 0.6181643 0.1545829 -2.9624550 -1.1940240
-0.0002521 0.2047675 1.0260181 1.5600035 -1.2477800
0.0000738 0.0043035 0.0257777 0.2818441 1.3591094
33.7101840 8.0576495 2.8364714 1.0999657 0.4433964
0.1822264 0.0757241 0.0316854 0.0110899
0.0010378 -0.0012142 0.0025873 -0.0022873
0.0066087 -0.0056126 0.0208954 -0.0516249
0.0215590 -0.0254797 0.0573716 -0.0217907
0.0608778 -0.0114415 0.2642685 -1.0112180
0.2035573 -0.5138507 1.0647600 0.7352774
0.4579669 -0.4908092 -1.4363070 0.9156694
0.3685906 0.7221452 -0.0547326 -1.9316950
0.0630641 0.4307622 0.7770346 1.1633019
0.0021097 0.0022556 -0.0320504 0.2046835
1.4000000 0.4900000 0.1715000 0.0600250
0.0066773 -0.0103868 0.1837287
0.2468134 0.8925807 0.8424700
0.6574463 -0.1507099 -1.4944970
0.2535191 -0.6812165 1.1174804
0.5000000 0.2000000 0.0800000
0.3281297 -1.1039440
0.6598042 0.6502298
0.1628472 0.3520145
B:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
5 4 3 2
14 9 4 3
33360.2170000 4972.0952000 1125.6417000 316.4913600 102.0072600
36.2958730 13.9714100 5.7411560 2.4942680 1.1142020
0.4215490 0.1696330 0.0685350 0.0239870
0.0000583 -0.0000121 0.0000121 -0.0000180 0.0000215
0.0004565 -0.0000950 0.0000945 -0.0001292 0.0001376
0.0024089 -0.0005028 0.0004997 -0.0007771 0.0009649
0.0101631 -0.0021264 0.0021192 -0.0027820 0.0028031
0.0360955 -0.0076744 0.0076519 -0.0125600 0.0165450
0.1059810 -0.0232179 0.0234045 -0.0301270 0.0306156
0.2395654 -0.0569468 0.0581156 -0.1113291 0.1680322
0.3737726 -0.1062577 0.1116739 -0.1047497 0.0264152
0.3081465 -0.1457694 0.1705623 -0.4598841 0.8205322
0.0776928 -0.0430285 0.0172676 0.6740179 -2.1545330
0.0014797 0.3719441 -0.9989044 1.5042519 1.0217582
0.0004991 0.5652090 -0.2265722 -2.4760430 1.7061016
-0.0000262 0.1921269 1.0294550 0.5776670 -3.0837640
0.0000236 0.0219128 0.2213786 0.7429993 1.8083378
55.0000000 13.3661010 4.1353940 1.4812560 0.6021360
0.2556360 0.1111510 0.0476480 0.0166770
0.0010186 -0.0007776 0.0007590 -0.0032210
0.0073958 -0.0057768 0.0059151 -0.0325794
0.0322514 -0.0226134 0.0136009 -0.1313091
0.0983464 -0.0696834 0.0320628 -0.6809573
0.2318024 -0.2551146 0.6295261 -0.3491983
0.3412436 -0.3607786 0.1732649 1.3937462
0.2932983 0.0612395 -0.8917853 -0.3529796
0.1695951 0.2959938 -0.3535550 -0.7747354
0.1507569 0.6629278 0.8469041 0.5768738
1.2000000 0.4200000 0.1470000 0.0514500
0.0803458 -0.1224628 0.5130462
0.4219358 -0.5604733 0.5097938
0.4639167 -0.0894260 -1.3189990
0.2855734 0.9015938 0.8663855
0.8500000 0.3400000 0.1360000
0.1825219 -0.4773313
0.3946453 -0.6578114
0.6104375 0.9513672
C:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
5 4 3 2
14 9 4 3
50557.5010000 7524.7856000 1694.3276000 472.8227900 151.7107500
53.9187460 20.6593110 8.3839760 3.5770150 1.5471180
0.6130130 0.2460680 0.0990870 0.0346800
0.0000553 -0.0000120 0.0000119 -0.0000156 0.0000174
0.0004343 -0.0000940 0.0000927 -0.0001140 0.0001232
0.0023159 -0.0005028 0.0004989 -0.0006731 0.0007634
0.0098729 -0.0021476 0.0021180 -0.0025323 0.0027003
0.0352195 -0.0077942 0.0077784 -0.0109003 0.0126780
0.1041938 -0.0237634 0.0236328 -0.0277807 0.0302866
0.2412741 -0.0600235 0.0616306 -0.0958713 0.1201464
0.3840174 -0.1153985 0.1189680 -0.1247806 0.1242773
0.3082371 -0.1539009 0.1880621 -0.3932460 0.5530431
0.0683055 -0.0145946 -0.0540304 0.6796004 -1.6604970
0.0007782 0.3895849 -0.9814137 1.1978690 0.2197707
0.0009905 0.5397291 -0.1096758 -1.8979520 2.6568329
-0.0000893 0.1884060 0.8847356 -0.0044614 -3.5965560
0.0000471 0.0258575 0.2964983 1.0142148 1.8521129
83.3331550 19.5576110 6.0803650 2.1793170 0.8651500
0.3619440 0.1547400 0.0654290 0.0229000
0.0012241 -0.0011444 0.0014669 -0.0037213
0.0094389 -0.0089796 0.0144553 -0.0379844
0.0417744 -0.0378456 0.0466373 -0.1698042
0.1318330 -0.1292708 0.2366537 -0.8114152
0.2789119 -0.3784022 0.6088734 0.2421730
0.3668663 -0.2692137 -0.3917793 1.3030673
0.2790591 0.2917542 -0.8700229 -1.2001420
0.1380481 0.5436698 0.4200505 -0.0905452
0.0341950 0.2628308 0.5799497 0.5698009
1.9000000 0.6650000 0.2327500 0.0814630
0.0987312 -0.1455013 0.5637683
0.4529661 -0.5076809 0.4312592
0.4362457 -0.1015630 -1.2779980
0.2719250 0.9251922 0.8354205
1.2500000 0.5000000 0.2000000
0.3113650 -0.5041380
0.5159673 -0.4373719
0.3774231 1.0147246
N:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
5 4 3 2
14 9 4 3
74761.7150000 11123.6540000 2512.6857000 703.7772900 225.4787900
79.6158100 30.2372830 12.2636220 5.2650860 2.3334710
0.9018560 0.3583360 0.1410930 0.0493830
0.0000502 -0.0000112 0.0000097 -0.0000121 0.0000187
0.0003946 -0.0000878 0.0000765 -0.0000903 0.0001293
0.0020885 -0.0004667 0.0004048 -0.0005179 0.0008218
0.0089079 -0.0019931 0.0017398 -0.0020046 0.0027758
0.0320884 -0.0073033 0.0063456 -0.0083600 0.0137694
0.0974474 -0.0228259 0.0201405 -0.0227440 0.0311642
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0.0027905 0.3756476 -0.8418720 1.1710298 -0.3859865
0.0002465 0.5457653 -0.1590563 -0.8649562 3.2306654
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0.0000097 0.0127895 0.5766053 1.4445805 1.5200656
126.6665700 29.8373890 9.3940380 3.4051040 1.3500000
0.5576960 0.2324490 0.0942640 0.0329920
0.0011423 -0.0009565 0.0014201 -0.0027058
0.0089591 -0.0075763 0.0125439 -0.0302621
0.0405375 -0.0336947 0.0509913 -0.1190992
0.1294901 -0.1133437 0.2057118 -0.6278549
0.2767808 -0.3055498 0.5452041 -0.2116148
0.3688889 -0.2733953 -0.1522542 1.4074630
0.2934619 0.2019252 -0.8377166 -0.6666649
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0.0390586 0.4098012 0.7459441 0.7498486
2.7500000 0.9625000 0.3368750 0.1179060
0.1205306 -0.1733321 0.6129890
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0.1587691 0.8931612 0.8703557
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0.3306875 -0.7670701
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O:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
5 4 3 2
14 9 4 3
105374.950000 15679.2400000 3534.5447000 987.3651600 315.9787500
111.6542800 42.6994510 17.3955960 7.4383090 3.2228620
1.2538770 0.4951550 0.1916650 0.0670830
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0.2174054 -0.0568513 0.0494683 -0.0667511 0.1374754
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0.0349392 -0.0328505 0.0518316 -0.0944754
0.1152985 -0.1100060 0.1978845 -0.5489856
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2.3500000 0.9400000 0.3760000
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F:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
5 4 3 2
14 9 4 3
103109.460000 15281.0070000 3441.5392000 967.0948300 314.0353400
113.4423000 44.6447270 18.9428740 8.5327430 3.9194010
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0.0390980 -0.0093503 0.0096068 -0.0102361 0.0177703
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0.0000765 0.2127746 0.7490027 -0.6041401 -3.1231590
0.0000205 0.0066422 0.3447692 1.2967102 1.5381196
245.3302900 56.9190050 17.6045680 6.2749950 2.4470300
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0.0009880 -0.0009793 0.0014003 -0.0021447
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NE:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
5 4 3 2
14 9 4 3
166165.080000 23107.5240000 5060.1539000 1384.6123000 436.5125800
153.4714800 59.3890870 24.8619670 11.0157040 4.9651750
1.9365030 0.7657280 0.2955380 0.1034380
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0.0021932 -0.0005180 0.0006492 -0.0006547 0.0009261
0.0095876 -0.0022665 0.0027632 -0.0023205 0.0031060
0.0350734 -0.0084593 0.0107336 -0.0113825 0.0163981
0.1046517 -0.0260486 0.0318325 -0.0253425 0.0340752
0.2377123 -0.0653597 0.0871960 -0.1058383 0.1609211
0.3696061 -0.1222657 0.1529811 -0.0983722 0.1377601
0.3061609 -0.1585710 0.2847979 -0.5230270 0.8847408
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0.0037035 0.3828957 -1.3225880 0.4901401 2.1910109
0.0009654 0.5388649 0.4901279 -1.7379050 0.4452102
0.0000540 0.2114487 0.7546175 0.3977872 -2.2075830
0.0000268 0.0028049 0.0613671 0.8900413 1.5272555
234.9450000 55.0773850 17.3895490 6.3895370 2.5420820
1.0337640 0.4187880 0.1646270 0.0576190
0.0015826 -0.0022102 0.0033989 -0.0075907
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0.0569865 -0.0815212 0.1439289 -0.4327586
0.1681230 -0.2923570 0.7336464 -0.7725174
0.3073860 -0.5403060 -0.1076693 2.1038154
0.3583112 0.0915155 -1.2143150 -1.5972860
0.2786938 0.6090880 0.6410833 -0.0026161
0.0952111 0.2435274 0.3568617 0.6386064
0.0021020 0.0071303 0.0189501 -0.0022546
6.4200000 2.2470000 0.7864500 0.2752575
0.1370856 -0.4204726 0.7415580
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0.4497274 0.7000099 -0.6598257
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NA:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
6 5 3 2
17 12 5 4
138773.720000 20325.8990000 5878.6049000 2015.4373000 739.6265800
280.8211600 108.7150100 42.6015720 16.8298170 6.6864486
2.6674877 1.0674621 0.4281891 0.1720801 0.0692588
0.0279092 0.0111633
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0.0642661 -0.0162727 0.0022136 -0.0019971 0.0034772 -0.0027220
0.1708992 -0.0464583 0.0063286 -0.0054659 0.0097752 -0.0168111
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0.1274639 -0.0600544 0.0080894 -0.0074755 0.0285207 -0.0608347
0.0006106 0.3592408 -0.0530507 0.0389746 -0.1812429 0.7843960
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0.0002218 -0.0025377 0.4748449 -0.5759529 -3.5576120 -2.2557800
-0.0000638 0.0007863 0.2290505 1.4408654 1.8865531 0.9044596
383.7917200 94.3980720 32.3615070 12.0543520 4.6417186
1.8172876 0.7182712 0.2855803 0.1139947 0.0456292
0.0183010 0.0073204
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0.0074309 -0.0008634 0.0011068 -0.0011546 -0.0004979
0.0327364 -0.0037997 0.0048777 -0.0060608 0.0019651
0.1168703 -0.0138426 0.0179204 -0.0182851 -0.0008732
0.2775376 -0.0331504 0.0435007 -0.0559810 0.0516683
0.3980001 -0.0489974 0.0655427 -0.0567200 -0.0102429
0.3233108 -0.0465827 0.0724593 -0.1506721 0.4762418
0.0943349 -0.0302457 0.0907382 -0.0033550 -0.8897463
0.0010937 0.2229431 -0.7676374 1.5488268 -0.2605509
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0.0002253 0.0447510 0.1706560 0.6492903 1.6808822
0.8626036 0.3451418 0.1380969 0.0552548 0.0221019
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0.3637974 -0.6237490 1.8313353
0.4925499 1.1090949 -0.9208703
0.3281449 0.1573473 0.0754489 0.0301796
0.0106327 -0.0383335
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-0.4748596 1.1242100
MG:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
6 5 3 2
17 12 5 4
169973.870000 24699.0660000 7175.4851000 2478.7920000 917.7325900
351.7514000 137.5155700 54.4302860 21.7225690 8.7194484
3.5147166 1.4212132 0.5760765 0.2339525 0.0951560
0.0387510 0.0155004
0.0000741 -0.0000188 0.0000037 -0.0000044 0.0000068 -0.0000071
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0.0062386 -0.0015794 0.0003190 -0.0003749 0.0005472 -0.0004400
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0.0601746 -0.0157521 0.0031890 -0.0037548 0.0054573 -0.0042807
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0.1518341 -0.0868386 0.0186825 -0.0255703 0.0159496 0.0664061
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0.0012033 -0.0069386 0.1406656 -0.9682371 3.0868468 -0.1236407
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0.0003146 -0.0028030 0.3454502 1.4680586 1.0258502 -4.2293330
-0.0000888 0.0008300 0.0087497 0.0980099 0.5658790 2.4153747
557.1307800 135.4838800 47.2129580 18.0009550 7.1146607
2.8630240 1.1640185 0.4763047 0.1957356 0.0806783
0.0333266 0.0133306
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0.0058923 -0.0011931 0.0009488 -0.0004842 0.0007236
0.0258359 -0.0052464 0.0043119 -0.0075094 0.0108936
0.0940629 -0.0193118 0.0151324 -0.0037304 0.0024373
0.2413448 -0.0504945 0.0418718 -0.0798884 0.1254004
0.3874646 -0.0829628 0.0659557 0.0112647 0.0106763
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0.1228816 -0.0397079 0.0501750 0.6665915 -3.2229220
0.0038078 0.4216544 -0.7562222 1.2375291 3.6486214
0.0023028 0.5897845 -0.1812787 -2.3674500 -2.3911980
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0.0002757 0.0050244 0.0952470 0.0715149 0.1759772
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0.1633664 -0.7606902 -1.1682750
0.4995238 0.2838668 0.1613144 0.0645258
0.0058870 -0.3040746
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AL:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
6 5 3 2
17 12 5 4
208459.490000 29971.5980000 8764.4565000 3060.7073000 1147.4963000
445.7559500 176.7064200 70.9436200 28.7240000 11.6989230
4.7853697 1.9637518 0.8078594 0.3329906 0.1374693
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0.0058994 -0.0010123 0.0011314 -0.0010857 0.0016243
0.0258630 -0.0044952 0.0050816 -0.0055883 0.0125620
0.0947137 -0.0165714 0.0184159 -0.0171321 0.0243912
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0.3529461 -0.0746550 0.0979989 -0.1696058 0.5621998
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0.0001952 0.1662533 0.6554356 1.1608148 1.1012016
1.2673144 0.5095130 0.2048453 0.0823563 0.0329425
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SI:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
0 1 2 3
6 5 3 2
17 12 5 4
250095.970000 35803.2000000 10522.4830000 3701.7745000 1399.3933000
548.3889500 219.3626900 88.8822590 36.3233770 14.9334630
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P:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
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S:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
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CL:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
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AR:Roos Augmented Triple Zeta ANO
EMSL BASIS SET LIBRARY
4
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