************************************************************************
* This file is part of OpenMolcas.                                     *
*                                                                      *
* OpenMolcas is free software; you can redistribute it and/or modify   *
* it under the terms of the GNU Lesser General Public License, v. 2.1. *
* OpenMolcas is distributed in the hope that it will be useful, but it *
* is provided "as is" and without any express or implied warranties.   *
* For more details see the full text of the license in the file        *
* LICENSE or in <http://www.gnu.org/licenses/>.                        *
************************************************************************
/H.ano-l.Widmark.8s4p3d.6s4p3d.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* H Hydrogen atom                                                      *
* Basic primitive: Duijneveldt 7s                                      *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            4p eventempered with scale factor 0.35, 3 optimized for   *
*               the average energy of SDCI H- and SCF H2 at 1.4 au     *
*               and the fourth added as an additional diffuse          *
*            3d eventempered with scale factor 0.40, 2 optimized for   *
*               the average energy of SDCI H- and SCF H2 at 1.4 au     *
*               and the third addad as an additional diffuse           *
*                                                                      *
* Contraction: State Field Method Weight                               *
*              H     0.000  SCF   1.000                                *
*              H2    0.000  SCF   1.000                                *
*              H-    0.000  SDCI  0.001                                *
*              H     0.100  SCF   0.001                                *
*                                                                      *
* Contraction range: 2s1p   - 3s2p1d for SCF                           *
*                    3s2p1d - 4s3p2d for correlated wavefunctions      *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          1.00000000
*  s-type ANO's (max 6 functions can be used)
    8
188.61445 28.276596 6.4248300 1.8150410 .59106300 .21214900 .07989100
.02796200
.00096385 -.0013119 .00242240 -.0115701 .01478099 -.0212892 .06832038
.00749196 -.0103451 .02033817 -.0837154 .09403187 -.1095596 1.4784954
.03759541 -.0504953 .08963935 -.4451663 .53618016 -1.481826 -2.034549
.14339498 -.2073855 .44229071 -1.146271 -.6089639 3.0272963 1.7368928
.34863630 -.4350885 .57571439 2.5031871 -1.114889 -3.763086 -1.223453
.43829736 -.0247297 -.9802890 -1.582849 3.4820812 3.6574131 .71650014
.16510661 .32252599 -.6721538 .03096569 -3.762539 -2.501237 -.3049316
.02102287 .70727538 1.1417685 .30862864 1.6766932 .89405394 .07204422
1
 -0.50
*  p-type ANO's (max 4 functions can be used)
    4
2.3050000 .80675000 .28236200 .09882700
.11279019 -.2108688 .75995011 -1.442742
.41850753 -.5943796 .16461590 2.3489914
.47000773 .08968888 -1.371014 -1.991152
.18262603 .86116340 1.0593155 .90505601
0
*  d-type ANO's (max 3 functions can be used)
    3
1.8190000 .72760000 .29104000
.27051341 -.7938035 1.3082770
.55101250 -.0914252 -2.021059
.33108664 .86200334 1.2498888
0
************************************************************************
/He.ano-l.Widmark.9s4p3d.7s4p3d.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* He Helium atom                                                       *
* Basic primitive: Duijneveldt 8s                                      *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            4p eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy of He and the fourth added as an       *
*               additional diffuse.                                    *
*            3d eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy of He and the third added as an        *
*               additional diffuse.                                    *
*                                                                      *
* Contraction: State Field Method Weight                               *
*              He    0.000  SDCI  1.000                                *
*              He    0.100  SDCI  1.000                                *
*                                                                      *
* Contraction range: 2s1p   - 3s2p1d for SCF                           *
*                    3s2p1d - 4s3p2d for correlated wavefunctions      *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          2.00000000
*  s-type ANO's (max 7 functions can be used)
    9
1149.2705 172.04457 39.080465 11.036173 3.5641520 1.2404430 .44731600
.16420600 .05747200
.00035774 -.0005306 .00070544 -.0004722 .00093393 -.0027667 .01263588
.00277289 -.0040330 .00705199 -.0104722 .01348285 .01229885 -.0848571
.01429838 -.0225804 .03126037 -.0194099 .07393500 -.2869760 1.9186237
.05586749 -.1026255 .32197965 -.7127356 1.4706183 -.6838600 -2.949231
.16336284 -.4577114 1.0047488 -.0101329 -2.612951 2.3659098 2.8122735
.33133146 -.6059653 -1.290804 1.9343339 1.9484133 -3.803398 -2.270835
.41429728 .57131336 -.4725896 -2.541659 -.1400431 4.5215115 1.6543987
.18903228 .54758341 .95308829 .89814053 -1.398348 -3.922221 -1.000829
.00515606 .01165900 .05061692 .54395940 1.2323530 1.8739471 .36960362
 1
 -0.91795
*  p-type ANO's (max 4 functions can be used)
    4
4.5500000 1.5925000 .55737500 .19508100
.08926060 -.1867350 .85489228 -1.393750
.38050238 -.5117345 .10926707 2.3779635
.44912372 -.1981506 -1.263812 -2.057936
.27765440 .99587976 .90243325 .91266539
 0
*  d-type ANO's (max 3 functions can be used)
    3
3.4000000 1.3600000 .54400000
.28055213 -.9514716 1.1961949
.56558317 .18505878 -2.010602
.30332967 .69874000 1.3544902
 0
************************************************************************
/Li.ano-l.Widmark.14s9p4d3f.7s6p4d3f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* Li Lithium atom                                                      *
* Basic primitive: Duijneveldt 13s                                     *
* Augmented: 8p SCF optimized for the 2P state.                        *
*            1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy for Li2 at equilibrium and the         *
*               fourth added as an additional diffuse                  *
*            3f eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy for Li2 at equilibrium and the         *
*               third addad as an additional diffuse                   *
*                                                                      *
* Contraction: State             Field Method Weight                   *
*              Li:  2S           0.000  SDCI  1.000                    *
*              Li:  2S           0.010  SDCI  1.000                    *
*              Li+: 1S           0.000  SDCI  1.000                    *
*              Li2: 1S+g         0.000  SDCI  1.000                    *
*                                                                      *
* Contraction range: 3s2p1d   - 4s3p2d1f for SCF                       *
*                    4s3p2d1f - 6s5p3d2f for correlated wavefunctions  *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          3.00000000
*  s-type ANO's (max 7 functions can be used)
   14
 9497.9344 1416.8112 321.45994 91.124163 29.999891 11.017631 4.3728010 1.8312560
 .80226100 .36264800 .11399500 .05123700 .02246800 .00786000
 .00007470 -.0000110 .00000638 -.0000401 .00015532 -.0000908 .00011504
 .00058364 -.0000857 .00004887 -.0003102 .00121291 -.0008080 .00178481
 .00306095 -.0004507 .00026583 -.0016465 .00634647 -.0034499 .00751603
 .01260109 -.0018630 .00106853 -.0066395 .02593172 -.0182885 .03812838
 .04234724 -.0063575 .00397706 -.0226602 .08532950 -.0396592 .08409746
 .11475802 -.0177673 .01120297 -.0582447 .21962465 -.1664225 .29558749
 .23936592 -.0397968 .03121889 -.1222607 .40388973 -.0437952 -.0252022
 .35759179 -.0701282 .06165080 -.1352471 .36488271 -.5854796 1.0715801
 .30337582 -.1029469 .15065016 -.0542651 -.5509683 1.9863927 -4.702726
 .08637933 -.0937078 .18747829 .08320127 -1.387610 -1.189023 6.3037331
 .00264390 .22012877 -1.094107 1.7479350 1.9839088 -2.535491 -6.808083
 .00121696 .59337736 -.2924223 -1.646307 -.7590298 5.7082509 6.8273367
 .00056197 .29452752 .84809436 -.7408542 -.6844426 -4.866391 -3.860256
 .00001973 .02495030 .44800085 1.3038650 .64145200 1.7783142 1.0874189
 2
 -2.47773  -0.19632
*  p-type ANO's (max 6 functions can be used)
    9
 13.119504 3.0774242 1.0988005 .43577840 .18024320 .07613330 .03254650 .01401820
 .00490640
 .00144897 -.0023268 .00948249 -.0105332 .01182621 -.0208153
 .00799578 -.0112242 .06320779 -.0734282 .10322211 -.0344129
 .02134846 -.0344626 .17514656 -.2410174 .88284569 -1.618865
 .05011954 -.0338775 .57689385 -.8859633 -.4845183 3.4542075
 .19547388 -.4544520 .55635164 1.6251780 -1.224391 -3.946462
 .41911190 -.4963084 -1.291082 -.3335684 2.5068516 3.2571137
 .34816472 .48858791 .20705209 -1.250485 -2.256798 -1.875864
 .15059753 .56023390 .42867281 .94681211 .70847643 .38676017
 .01570330 .07028069 .00433116 .20398213 .40248134 .31294744
 0
*  d-type ANO's (max 4 functions can be used)
    4
 .45000000 .15750000 .05512500 .01929380
 .02237294 -.0304618 .17667927 -1.379946
 .37508794 -.5734588 .99447178 1.4163180
 .46891728 -.2741871 -1.552621 -.8710873
 .36536291 .95628826 .87869005 .34180135
 0
*  f-type ANO's (max 3 functions can be used)
    3
 .24000000 .09600000 .03840000
 .38777831 -.3795652 1.2722115
 .40160976 -.6103086 -1.596331
 .44614994 1.0900688 .72502696
 0
************************************************************************
/Be.ano-l.Widmark.14s9p4d3f.7s7p4d3f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* Be Beryllium atom.                                                   *
* Basic primitive: Duijneveldt 13s                                     *
* Augmented: 8p SCF optimized for the 3P state.                        *
*            1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy for Be ground state and the            *
*               fourth added as an additional diffuse                  *
*            3f eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy for Be ground state and the            *
*               third addad as an additional diffuse                   *
*                                                                      *
* Contraction: State             Field Method Weight                   *
*              Be:  1S(2s2)      0.000  SDCI  1.000                    *
*              Be:  1S(2s2)      0.050  SDCI  1.000                    *
*              Be+: 2S(2s)       0.000  SDCI  1.000                    *
*              Be:  1P(2s2p)     0.000  SDCI  1.000                    *
*                                                                      *
* Contraction range: 3s2p1d   - 4s3p2d1f for SCF                       *
*                    4s3p2d1f - 6s5p3d2f for correlated wavefunctions  *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          4.00000000
*  s-type ANO's (max 7 functions can be used)
   14
 22628.599 3372.3181 760.35040 211.74048 67.223468 23.372177 8.7213730 3.4680910
 1.4521440 .60861500 .25768600 .10417600 .04242700 .01484900
 .00005331 -.0000102 .00001238 -.0000163 .00002035 -.0000176 .00003636
 .00041812 -.0000804 .00009764 -.0001087 .00013929 -.0002212 .00062288
 .00222604 -.0004281 .00051672 -.0007272 .00089927 -.0005446 .00075391
 .00956276 -.0018487 .00225262 -.0023214 .00303917 -.0059611 .01802867
 .03481791 -.0068008 .00822815 -.0124024 .01555533 -.0064601 .00557319
 .10594611 -.0213719 .02644133 -.0250911 .03697737 -.0903658 .32913721
 .24566318 -.0530352 .06578965 -.1164622 .15845461 -.0284501 -.0719400
 .38607362 -.1004577 .13010642 -.0631167 .08359833 -.6344349 2.1901040
 .31037318 -.1375139 .19754924 -.6700337 .95775189 .36704639 -6.127052
 .06389402 -.0650704 .07492653 1.2263580 -3.527723 2.4990795 7.6171166
 -.0015314 .32457317 -1.388722 1.0746878 3.7533891 -5.257408 -6.354963
 .00118247 .61816433 .15458295 -2.962455 -1.194024 6.0739469 4.2268820
 -.0002521 .20476749 1.0260181 1.5600035 -1.247780 -4.688419 -2.221882
 .00007381 .00430350 .02577768 .28184411 1.3591094 1.9636275 .67419548
 2
 -4.73267  -0.30927
*  p-type ANO's (max 7 functions can be used)
    9
 33.710184 8.0576495 2.8364714 1.0999657 .44339640 .18222640 .07572410 .03168540
 .01108990
 .00103783 -.0012142 .00258725 -.0022873 .00676966 -.0172253 .04731366
 .00660868 -.0056126 .02089535 -.0516249 .04194085 .03852139 -.0543895
 .02155898 -.0254797 .05737162 -.0217907 .21838026 -.7093890 1.8697654
 .06087782 -.0114415 .26426850 -1.011218 1.1628586 .42014098 -3.221712
 .20355732 -.5138507 1.0647600 .73527735 -2.555678 .79154814 3.3303934
 .45796695 -.4908092 -1.436307 .91566937 2.6923753 -2.078130 -2.896362
 .36859063 .72214518 -.0547326 -1.931695 -1.672575 2.9179993 2.2946258
 .06306415 .43076218 .77703464 1.1633019 .12607530 -2.726473 -1.463451
 .00210971 .00225563 -.0320504 .20468349 .67295606 1.5289795 .59516015
 0
*  d-type ANO's (max 4 functions can be used)
    4
 1.4000000 .49000000 .17150000 .06002500
 .00667733 -.0103868 .18372869 -1.379488
 .24681337 .89258071 .84246998 1.3773530
 .65744628 -.1507099 -1.494497 -.8809108
 .25351913 -.6812165 1.1174804 .39975521
 0
*  f-type ANO's (max 3 functions can be used)
    3
 .50000000 .20000000 .08000000
 .32812970 -1.103944 .76590034
 .65980420 .65022981 -1.491275
 .16284725 .35201447 1.3276033
 0
************************************************************************
/B.ano-l.Widmark.14s9p4d3f.7s7p4d3f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* B Boron atom                                                         *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               third addad as an additional diffuse                   *
*                                                                      *
* Contraction: State             Field Method Weight                   *
*              B: 2P(2s2,2p)     0.000  SDCI  1.000                    *
*              B: 2P(2s2,2p)     0.050  SDCI  1.000                    *
*              B+: 2S(2s2)       0.000  SDCI  1.000                    *
*              B-: 1D(s2s,2p2)   0.000  SDCI  1.000                    *
*                                                                      *
* Contraction range: 3s2p1d   - 4s3p2d1f for SCF                       *
*                    4s3p2d1f - 6s5p3d2f for correlated wavefunctions  *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          5.00000000
*  s-type ANO's (max 7 functions can be used)
   14
 33360.217 4972.0952 1125.6417 316.49136 102.00726 36.295873 13.971410 5.7411560
 2.4942680 1.1142020 .42154900 .16963300 .06853500 .02398700
 .00005830 -.0000121 .00001207 -.0000180 .00002150 -.0000297 .00005127
 .00045649 -.0000950 .00009451 -.0001292 .00013762 -.0002597 .00073214
 .00240885 -.0005028 .00049965 -.0007771 .00096494 -.0011674 .00138013
 .01016307 -.0021264 .00211919 -.0027820 .00280308 -.0062184 .02044693
 .03609547 -.0076744 .00765190 -.0125600 .01654501 -.0182846 .01805032
 .10598103 -.0232179 .02340454 -.0301270 .03061558 -.0888952 .38823783
 .23956537 -.0569468 .05811557 -.1113291 .16803218 -.1661954 .02357906
 .37377265 -.1062577 .11167395 -.1047497 .02641519 -.3864725 1.9354853
 .30814648 -.1457694 .17056231 -.4598841 .82053218 -.3403721 -6.085223
 .07769277 -.0430285 .01726759 .67401792 -2.154533 3.3558475 6.9109929
 .00147971 .37194411 -.9989044 1.5042519 1.0217582 -5.718972 -5.169335
 .00049907 .56520899 -.2265722 -2.476043 1.7061016 6.0018231 3.5172068
 -.0000262 .19212692 1.0294550 .57766702 -3.083764 -4.013168 -1.761632
 .00002361 .02191276 .22137860 .74299933 1.8083378 1.4190724 .49774487
 2
 -7.69533  -0.49469
*  p-type ANO's (max 7 functions can be used)
    9
 55.000000 13.366101 4.1353940 1.4812560 .60213600 .25563600 .11115100 .04764800
 .01667700
 .00101856 -.0007776 .00075901 -.0032210 .00638030 -.0124181 .03972953
 .00739575 -.0057768 .00591508 -.0325794 .03979359 -.0157325 .02223552
 .03225139 -.0226134 .01360093 -.1313091 .32302223 -.6418072 1.5956435
 .09834638 -.0696834 .03206285 -.6809573 .89709816 -.0483943 -3.206758
 .23180240 -.2551146 .62952613 -.3491983 -1.699850 1.9746998 3.8528375
 .34124357 -.3607786 .17326486 1.3937462 .57073026 -3.753202 -3.512345
 .29329828 .06123947 -.8917853 -.3529796 1.3173404 4.1070675 2.5171015
 .16959513 .29599379 -.3535550 -.7747354 -1.864229 -2.705608 -1.263250
 .15075694 .66292780 .84690415 .57687382 .89953374 .91474254 .35546667
 1
 -0.30986
*  d-type ANO's (max 4 functions can be used)
    4
 1.2000000 .42000000 .14700000 .05145000
 .08034579 -.1224628 .51304622 -1.285389
 .42193576 -.5604733 .50979375 1.6469440
 .46391674 -.0894260 -1.318999 -1.225357
 .28557335 .90159381 .86638551 .54022884
 0
*  f-type ANO's (max 3 functions can be used)
    3
 .85000000 .34000000 .13600000
 .18252189 -.4773313 1.2852254
 .39464534 -.6578114 -1.579107
 .61043750 .95136724 .79701334
 0
************************************************************************
/C.ano-l.Widmark.14s9p4d3f.7s7p4d3f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* C Carbon atom                                                        *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               third addad as an additional diffuse                   *
*                                                                      *
* Contraction: State             Field Method Weight                   *
*              C: 3P(2s2,2p2)    0.000  SDCI  1.000                    *
*              C: 3P(2s2,2p2)    0.100  SDCI  1.000                    *
*              C: 1D(2s2,2p2)    0.000  SDCI  1.000                    *
*              C+: 2P(s2s,2p)    0.000  SDCI  1.000                    *
*              C-: 4S(2s2,2p3)   0.000  SDCI  1.000                    *
*                                                                      *
* Contraction range: 3s2p1d   - 4s3p2d1f for SCF                       *
*                    4s3p2d1f - 6s5p3d2f for correlated wavefunctions  *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          6.00000000
*  s-type ANO's (max 7 functions can be used)
   14
 50557.501 7524.7856 1694.3276 472.82279 151.71075 53.918746 20.659311 8.3839760
 3.5770150 1.5471180 .61301300 .24606800 .09908700 .03468000
 .00005527 -.0000120 .00001185 -.0000156 .00001740 -.0000264 .00004016
 .00043433 -.0000940 .00009271 -.0001140 .00012323 -.0002304 .00059307
 .00231588 -.0005028 .00049893 -.0006731 .00076340 -.0010505 .00107059
 .00987292 -.0021476 .00211800 -.0025323 .00270031 -.0055835 .01671916
 .03521949 -.0077942 .00777839 -.0109003 .01267800 -.0161830 .01105065
 .10419375 -.0237634 .02363282 -.0277807 .03028665 -.0750168 .29532914
 .24127411 -.0600235 .06163057 -.0958713 .12014642 -.1431410 .00515367
 .38401741 -.1153985 .11896802 -.1247806 .12427731 -.4657256 2.1627987
 .30823714 -.1539009 .18806208 -.3932460 .55304311 -.2830282 -6.266140
 .06830554 -.0145946 -.0540304 .67960039 -1.660497 3.6186451 7.2876715
 .00077821 .38958492 -.9814137 1.1978690 .21977066 -6.077981 -5.596529
 .00099049 .53972907 -.1096758 -1.897952 2.6568329 5.9472498 3.6031442
 -.0000893 .18840601 .88473559 -.0044614 -3.596556 -3.682612 -1.725426
 .00004714 .02585753 .29649833 1.0142148 1.8521129 1.1778905 .46167938
 2
 -11.32554  -0.70563
*  p-type ANO's (max 7 functions can be used)
    9
 83.333155 19.557611 6.0803650 2.1793170 .86515000 .36194400 .15474000 .06542900
 .02290000
 .00122406 -.0011444 .00146694 -.0037213 .00715443 -.0106380 .02834771
 .00943894 -.0089796 .01445532 -.0379844 .03646278 -.0181958 .02707123
 .04177441 -.0378456 .04663731 -.1698042 .40106973 -.6206032 1.5581973
 .13183304 -.1292708 .23665375 -.8114152 .70600551 .20755858 -3.065124
 .27891188 -.3784022 .60887342 .24217302 -2.003223 1.3575347 3.6562945
 .36686633 -.2692137 -.3917793 1.3030673 1.6549840 -3.087214 -3.388311
 .27905913 .29175424 -.8700229 -1.200142 .06014000 3.8462612 2.5041343
 .13804807 .54366980 .42005046 -.0905452 -1.254857 -2.931038 -1.331827
 .03419495 .26283081 .57994967 .56980090 .93443306 1.2084896 .41329661
 1
 -0.43335
*  d-type ANO's (max 4 functions can be used)
    4
 1.9000000 .66500000 .23275000 .08146300
 .09873123 -.1455013 .56376833 -1.260215
 .45296608 -.5076809 .43125921 1.6779682
 .43624570 -.1015630 -1.277998 -1.276948
 .27192502 .92519220 .83542052 .55593172
 0
*  f-type ANO's (max 3 functions can be used)
    3
 1.2500000 .50000000 .20000000
 .31136503 -.5041380 1.2497442
 .51596730 -.4373719 -1.620038
 .37742313 1.0147246 .86072619
 0
************************************************************************
/N.ano-l.Widmark.14s9p4d3f.7s7p4d3f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* N Nitrogen atom                                                      *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               third addad as an additional diffuse                   *
*                                                                      *
* Contraction: State             Field Method Weight                   *
*              N: 4S(2s2,2p3)    0.000  SDCI  1.000                    *
*              N: 4S(2s2,2p3)    0.100  SDCI  1.000                    *
*              N: 2D(2s2,2p3)    0.000  SDCI  1.000                    *
*              N+: 3P(s2s,2p2)   0.000  SDCI  1.000                    *
*              N-: 3P(2s2,2p4)   0.000  SDCI  1.000                    *
*                                                                      *
* Contraction range: 3s2p1d   - 4s3p2d1f for SCF                       *
*                    4s3p2d1f - 6s5p3d2f for correlated wavefunctions  *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          7.00000000
*  s-type ANO's (max 7 functions can be used)
   14
 74761.715 11123.654 2512.6857 703.77729 225.47879 79.615810 30.237283 12.263622
 5.2650860 2.3334710 .90185600 .35833600 .14109300 .04938300
 .00005021 -.0000112 .00000972 -.0000121 .00001870 -.0000247 .00003384
 .00039457 -.0000878 .00007649 -.0000903 .00012934 -.0002152 .00054713
 .00208853 -.0004667 .00040479 -.0005179 .00082182 -.0009762 .00077659
 .00890794 -.0019931 .00173983 -.0020046 .00277581 -.0051642 .01549005
 .03208845 -.0073033 .00634559 -.0083600 .01376942 -.0151043 .00542703
 .09744736 -.0228259 .02014048 -.0227440 .03116421 -.0698700 .27055601
 .23178948 -.0592207 .05240308 -.0744866 .13563675 -.1409305 -.0257247
 .37769114 -.1156121 .10665174 -.1108600 .13557620 -.4816840 2.3922230
 .31879166 -.1565083 .15833879 -.2983389 .66633412 -.3990689 -6.654417
 .08237821 -.0231058 -.0050051 .32128217 -1.624942 3.6895463 7.3753585
 .00279048 .37564757 -.8418720 1.1710298 -.3859865 -5.885458 -5.343052
 .00024647 .54576534 -.1590563 -.8649562 3.2306654 5.5787940 3.3850551
 -.0000289 .21035430 .59120260 -1.223793 -3.517450 -3.351193 -1.607072
 .00000968 .01278945 .57660532 1.4445805 1.5200656 1.0457791 .43667786
 2
 -15.62909  -0.94531
*  p-type ANO's (max 7 functions can be used)
    9
 126.66657 29.837389 9.3940380 3.4051040 1.3500000 .55769600 .23244900 .09426400
 .03299200
 .00114231 -.0009565 .00142011 -.0027058 .00470949 -.0110405 .02876106
 .00895909 -.0075763 .01254386 -.0302621 .03861619 -.0184152 .00642162
 .04053750 -.0336947 .05099132 -.1190992 .26167989 -.6431479 1.6294047
 .12949014 -.1133437 .20571183 -.6278549 .90516411 -.0785509 -3.074708
 .27678081 -.3055498 .54520414 -.2116148 -1.623290 1.8767505 3.4694196
 .36888892 -.2733953 -.1522542 1.4074630 .49583691 -3.318232 -3.025190
 .29346193 .20192518 -.8377166 -.6666649 1.2390022 3.4992740 2.1250478
 .12846833 .49253441 .04965949 -.6807072 -1.780651 -2.383976 -1.115381
 .03905858 .40980124 .74594407 .74984862 .94918349 .90260257 .35531417
 1
 -0.56758
*  d-type ANO's (max 4 functions can be used)
    4
 2.7500000 .96250000 .33687500 .11790600
 .12053068 -.1733321 .61298904 -1.231490
 .50760685 -.4739903 .31696608 1.6975492
 .44539556 .03678810 -1.216663 -1.335838
 .15876917 .89316126 .87035573 .59701343
 0
*  f-type ANO's (max 3 functions can be used)
    3
 1.8000000 .72000000 .28800000
 .33068755 -.7670701 1.1023670
 .55560706 -.0111511 -1.665298
 .30748869 .80193318 1.0841207
 0
************************************************************************
/O.ano-l.Widmark.14s9p4d3f.7s7p4d3f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* O Oxygen atom                                                        *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               third addad as an additional diffuse                   *
*                                                                      *
* Contraction: State             Field Method Weight                   *
*              O: 3P(2s2,2p4)    0.000  SDCI  1.000                    *
*              O: 3P(2s2,2p4)    0.100  SDCI  1.000                    *
*              O: 1D(2s2,2p4)    0.000  SDCI  1.000                    *
*              O+: 4S(s2s,2p3)   0.000  SDCI  1.000                    *
*              O-: 2P(2s2,2p5)   0.000  SDCI  1.000                    *
*                                                                      *
* Contraction range: 3s2p1d   - 4s3p2d1f for SCF                       *
*                    4s3p2d1f - 6s5p3d2f for correlated wavefunctions  *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          8.00000000
*  s-type ANO's (max 7 functions can be used)
   14
 105374.95 15679.240 3534.5447 987.36516 315.97875 111.65428 42.699451 17.395596
 7.4383090 3.2228620 1.2538770 .49515500 .19166500 .06708300
 .00004590 -.0000105 .00000896 -.0000109 .00001811 -.0000224 .00002623
 .00036065 -.0000825 .00007048 -.0000822 .00012131 -.0001947 .00053679
 .00191977 -.0004412 .00037567 -.0004675 .00080932 -.0008912 .00034041
 .00820666 -.0018864 .00161462 -.0018465 .00257695 -.0046992 .01582333
 .02972570 -.0069540 .00593400 -.0075585 .01377944 -.0138134 -.0046794
 .09045579 -.0217208 .01878662 -.0210868 .02811115 -.0628944 .27278165
 .21740537 -.0568513 .04946829 -.0667511 .13747540 -.1285556 -.1473296
 .36876567 -.1139635 .10303987 -.1093673 .12206903 -.4617198 2.6786762
 .33727977 -.1620201 .16205865 -.2731431 .73734928 -.4946086 -6.726794
 .09675046 -.0333800 .00093665 .20971367 -1.705751 3.7909700 7.2541671
 .00256736 .36550685 -.8224251 1.2034807 -.3504060 -5.906611 -5.232285
 .00137461 .55200311 -.1017902 -.6774694 3.1429946 5.4974482 3.2451096
 -.0001410 .22363927 .42539393 -1.429884 -3.347481 -3.298510 -1.534112
 .00006829 .00657453 .68770275 1.4891068 1.4012375 1.0457181 .42569636
 2
 -20.66866  -1.24433
*  p-type ANO's (max 7 functions can be used)
    9
 200.00000 46.533367 14.621809 5.3130640 2.1025250 .85022300 .33759700 .12889200
 .04511200
 .00089331 -.0008384 .00126180 -.0019528 .00307588 -.0095326 .02825071
 .00736901 -.0068491 .01116281 -.0243404 .03750571 -.0076271 -.0122603
 .03493921 -.0328505 .05183165 -.0944754 .18584407 -.5723415 1.6957347
 .11529855 -.1100060 .19788446 -.5489856 1.0270651 -.2947287 -2.997962
 .25832314 -.3135263 .57076519 -.3495476 -1.567541 1.9952689 3.1191936
 .36962312 -.3196011 -.1789291 1.4659089 .38159176 -3.068932 -2.489170
 .32387894 .22172426 -.8982077 -.7571894 1.1466648 3.0398273 1.6589021
 .14679893 .56226160 .26666430 -.5905673 -1.662704 -2.143406 -.9028050
 .03361269 .30132513 .62589942 .79593212 .97284427 .90601969 .32262057
 1
 -0.63192
*  d-type ANO's (max 4 functions can be used)
    4
 3.7500000 1.3125000 .45937500 .16078100
 .12849338 -.2182055 .62420931 -1.217839
 .52118843 -.4817695 .24030630 1.7038152
 .43457843 .13575954 -1.183642 -1.362414
 .14574094 .82977340 .92087218 .61572759
 0
*  f-type ANO's (max 3 functions can be used)
    3
 2.3500000 .94000000 .37600000
 .36341106 -.8835406 1.0001262
 .56215546 .22624078 -1.647676
 .26352789 .67223250 1.1796696
 0
************************************************************************
/F.ano-l.Widmark.14s9p4d3f.7s7p4d3f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* F Fluorine atom                                                      *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               third addad as an additional diffuse                   *
*                                                                      *
* Contraction: State             Field Method Weight                   *
*              F: 2P(2s2,2p5)    0.000  SDCI  1.000                    *
*              F: 2P(2s2,2p5)    0.100  SDCI  1.000                    *
*              F+: 3P(s2s,2p4)   0.000  SDCI  1.000                    *
*              F-: 1S(2s2,2p6)   0.000  SDCI  1.000                    *
*                                                                      *
* Contraction range: 3s2p1d   - 4s3p2d1f for SCF                       *
*                    4s3p2d1f - 6s5p3d2f for correlated wavefunctions  *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
          9.00000000
*  s-type ANO's (max 7 functions can be used)
   14
 103109.46 15281.007 3441.5392 967.09483 314.03534 113.44230 44.644727 18.942874
 8.5327430 3.9194010 1.5681570 .62329000 .24086100 .08430100
 .00006366 -.0000148 .00001511 -.0000154 .00002451 -.0000282 .00004066
 .00050280 -.0001172 .00011869 -.0001160 .00016934 -.0002659 .00059464
 .00266772 -.0006239 .00063631 -.0006596 .00108913 -.0010810 .00108843
 .01120034 -.0026280 .00265994 -.0025500 .00356213 -.0065142 .01657711
 .03909798 -.0093503 .00960683 -.0102361 .01777027 -.0149993 .00822959
 .11226574 -.0278490 .02843363 -.0267629 .03582817 -.0852224 .27258536
 .24720417 -.0676880 .07198306 -.0829345 .16274938 -.1018524 -.0707955
 .36803449 -.1230542 .13103926 -.1141649 .12263698 -.6493063 2.7082166
 .29086165 -.1522180 .20316169 -.3160866 .80374174 .03279916 -7.608732
 .07810237 -.0075794 -.0915990 .44872390 -2.231614 3.3332897 8.5608685
 .00354034 .37593135 -1.007025 1.1605351 .63328329 -5.838753 -6.137000
 .00091567 .54384824 .01746266 -1.369570 2.2900002 5.7221505 3.7806364
 .00007651 .21277464 .74900266 -.6041401 -3.123159 -3.626951 -1.808479
 .00002052 .00664218 .34476916 1.2967102 1.5381196 1.2345411 .51698243
 2
 -26.38273  -1.57254
*  p-type ANO's (max 7 functions can be used)
    9
 245.33029 56.919005 17.604568 6.2749950 2.4470300 .99506000 .40397300 .15481000
 .05418400
 .00098798 -.0009793 .00140028 -.0021447 .00405121 -.0105285 .02358777
 .00829107 -.0083410 .01356231 -.0279769 .03277105 .00039496 -.0003286
 .04073905 -.0407457 .06060520 -.1126856 .25347429 -.6567898 1.5998648
 .13533040 -.1455266 .26782202 -.6847635 .94411468 .06605251 -2.897163
 .28096366 -.3556275 .58183694 .02453601 -1.880888 1.5102034 3.1956528
 .35883509 -.2537163 -.4280396 1.3824370 1.1269082 -2.829856 -2.767098
 .30381116 .28087005 -.7991571 -1.144517 .45705245 3.1074018 1.9567034
 .13893786 .56520351 .46852138 -.2020471 -1.365746 -2.341824 -1.097502
 .02581864 .23237085 .48624407 .68548718 .97459622 1.0625364 .40858663
 1
 -0.73001
*  d-type ANO's (max 4 functions can be used)
    4
 5.0000000 1.7500000 .61250000 .21437500
 .13035593 -.2833655 .64835313 -1.191320
 .52550546 -.5329589 .08528133 1.7020576
 .44216398 .33934736 -1.076245 -1.412623
 .12327467 .67721894 1.0003287 .68001101
 0
*  f-type ANO's (max 3 functions can be used)
    3
 3.2000000 1.2800000 .51200000
 .35649821 -.8994161 .98839444
 .58411540 .26248017 -1.634611
 .24042220 .65173543 1.1959941
 0
************************************************************************
/Ne.ano-l.Widmark.14s9p4d3f.7s7p4d3f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* Ne Neon atom                                                         *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d eventempered with scale factor 0.35, 3 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               fourth added as an additional diffuse                  *
*            3f eventempered with scale factor 0.40, 2 optimized for   *
*               the SDCI energy for the ground state atom, and the     *
*               third addad as an additional diffuse                   *
*                                                                      *
* Contraction: State             Field Method Weight                   *
*              Ne: 1S            0.000  SDCI  1.000                    *
*              Ne: 1S            0.100  SDCI  1.000                    *
*                                                                      *
* Contraction range: 3s2p1d   - 4s3p2d1f for SCF                       *
*                    4s3p2d1f - 6s5p3d2f for correlated wavefunctions  *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         10.00000000
*  s-type ANO's (max 7 functions can be used)
   14
 166165.08 23107.524 5060.1539 1384.6123 436.51258 153.47148 59.389087 24.861967
 11.015704 4.9651750 1.9365030 .76572800 .29553800 .10343800
 .00004720 -.0000111 .00001383 -.0000134 .00001875 -.0000176 .00003229
 .00040067 -.0000942 .00011547 -.0001015 .00013776 -.0002200 .00045106
 .00219321 -.0005180 .00064915 -.0006547 .00092611 -.0006395 .00111081
 .00958756 -.0022665 .00276318 -.0023205 .00310603 -.0061424 .01287317
 .03507343 -.0084593 .01073356 -.0113825 .01639808 -.0077547 .01355924
 .10465170 -.0260486 .03183250 -.0253425 .03407524 -.0922738 .22056798
 .23771234 -.0653597 .08719603 -.1058383 .16092114 -.0201429 .03614270
 .36960611 -.1222657 .15298113 -.0983722 .13776014 -.8470076 2.4482415
 .30616089 -.1585710 .28479790 -.5230270 .88474081 .68366327 -7.001874
 .08419854 -.0060287 -.1929549 1.1226234 -2.832242 2.1521765 7.9019421
 .00370345 .38289567 -1.322588 .49014011 2.1910109 -4.935538 -5.904508
 .00096535 .53886493 .49012790 -1.737905 .44521021 5.6607145 3.9468370
 .00005404 .21144871 .75461754 .39778722 -2.207583 -4.079378 -2.049954
 .00002679 .00280490 .06136710 .89004131 1.5272555 1.5437551 .62967531
 2
 -32.77248  -1.93043
*  p-type ANO's (max 7 functions can be used)
    9
 234.94500 55.077385 17.389549 6.3895370 2.5420820 1.0337640 .41878800 .16462700
 .05761900
 .00158261 -.0022102 .00339886 -.0075907 .01763038 -.0145206 .00229881
 .01257669 -.0185114 .03630469 -.0418546 .01841979 -.0769286 -.1293869
 .05698653 -.0815212 .14392888 -.4327586 1.1400838 -1.188308 -.0361324
 .16812301 -.2923570 .73364643 -.7725174 -1.419730 2.6165699 .37995449
 .30738595 -.5403060 -.1076693 2.1038154 .27750201 -3.393669 -.8074627
 .35831115 .09151549 -1.214315 -1.597286 1.3170494 3.4173580 1.3471319
 .27869376 .60908795 .64108328 -.0026161 -2.136422 -2.659146 -1.984607
 .09521109 .24352740 .35686171 .63860642 1.4278881 1.1994289 2.3491020
 .00210199 .00713030 .01895012 -.0022546 -.0967242 .05325734 -1.734036
 1
 -0.85044
*  d-type ANO's (max 4 functions can be used)
    4
 6.4200000 2.2470000 .78645000 .27525750
 .13708557 -.4204726 .74155798 -1.091511
 .54470998 -.5592957 -.3478303 1.6534714
 .44972742 .70000990 -.6598257 -1.528671
 .06537094 .33900230 1.0210673 .88040915
 0
*  f-type ANO's (max 3 functions can be used)
    3
 4.1900000 1.6760000 .67040000
 .34597039 -.9362870 .95741058
 .61486823 .33666424 -1.609545
 .20832288 .60353969 1.2269088
 0
************************************************************************
/Na.ano-l.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                               *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         11.00000000
*  s-type ANO's (max 7 functions can be used)
   17
 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
 3
 -40.47850  -2.79702  -0.18210
*  p-type ANO's (max 7 functions can be used)
   12
 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
 1
 -1.51814
*  d-type ANO's (max 5 functions can be used)
    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
 0
*  f-type ANO's (max 4 functions can be used)
    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
 0
************************************************************************
/Mg.ano-l.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                               *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         12.00000000
*  s-type ANO's (max 7 functions can be used)
   17
 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
 3
 -49.03160  -3.76760  -0.25300
*  p-type ANO's (max 7 functions can be used)
   12
 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
 1
 -2.28211
*  d-type ANO's (max 5 functions can be used)
    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
 0
*  f-type ANO's (max 4 functions can be used)
    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
 0
************************************************************************
/Al.ano-l.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                               *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         13.00000000
*  s-type ANO's (max 7 functions can be used)
   17
 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
 3
 -58.50105  -4.91069  -0.39430
*  p-type ANO's (max 7 functions can be used)
   12
 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
 2
 -3.21834  -0.21002
*  d-type ANO's (max 5 functions can be used)
    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
 0
*  f-type ANO's (max 4 functions can be used)
    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
 0
************************************************************************
/Si.ano-l.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                               *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         14.00000000
*  s-type ANO's (max 7 functions can be used)
   17
 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
 3
 -68.81239  -6.15647  -0.53978
*  p-type ANO's (max 7 functions can be used)
   12
 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
 2
 -4.25598  -0.29703
*  d-type ANO's (max 5 functions can be used)
    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
 0
*  f-type ANO's (max 4 functions can be used)
    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
 0
************************************************************************
/P.ano-l.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                               *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         15.00000000
*  s-type ANO's (max 7 functions can be used)
   17
 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
 3
 -79.96965  -7.51102  -0.69636
*  p-type ANO's (max 7 functions can be used)
   12
 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
 2
 -5.40088  -0.39161
*  d-type ANO's (max 5 functions can be used)
    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
 0
*  f-type ANO's (max 4 functions can be used)
    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
 0
************************************************************************
/S.ano-l.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* S Sulphur 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                               *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         16.00000000
*  s-type ANO's (max 7 functions can be used)
   17
 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
 3
 -92.00447  -9.00431  -0.87955
*  p-type ANO's (max 7 functions can be used)
   12
 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
 2
 -6.68253  -0.43737
*  d-type ANO's (max 5 functions can be used)
    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
 0
*  f-type ANO's (max 4 functions can be used)
    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
 0
************************************************************************
/Cl.ano-l.Widmark.17s12p5d4f.7s7p5d4f.
P.-O. Widmark, B. J. Persson, and B. O. Roos
Theor. Chim. Acta 79, 419 (1991)
************************************************************************
* Cl Chlorine 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                               *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         17.00000000
*  s-type ANO's (max 7 functions can be used)
   17
 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
 3
 -104.88469 -10.60777  -1.07311
*  p-type ANO's (max 7 functions can be used)
   12
 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
 2
 -8.07252  -0.50652
*  d-type ANO's (max 5 functions can be used)
    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
 0
*  f-type ANO's (max 4 functions can be used)
    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
 0
************************************************************************
/Ar.ano-l.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                               *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
       18.000000                                                         2S00070
*  s-type ANO's (max 7 functions can be used)
   17
 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
 3
 -118.61039 -12.32219  -1.27735
*  p-type ANO's (max 7 functions can be used)
   12
 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
 2
 -9.57150  -0.59102
*  d-type ANO's (max 5 functions can be used)
    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
 0
*  f-type ANO's (max 4 functions can be used)
    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
 0
************************************************************************
/Sc.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Sc Scandium atom                                                     *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Sc 2D(ds2)   0.000   MCPF    0.200                      *
*              Sc 2D(ds2)   0.010   MCPF    0.200                      *
*              Sc 4F(d2s)   0.000   MCPF    0.200                      *
*              Sc 2D(d3)    0.000   MCPF    0.200                      *
*              Sc+ 3D(ds)   0.000   MCPF    0.200                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         21.00000000
*  s-type ANO's (max 8 functions can be used)
   21
2715278. 406598.4 92530.04 26207.92 8549.429 3085.975 1203.172 498.4869
216.7360 97.87476 45.20433 20.21187 9.574751 4.540346 1.995687 0.942215
0.417845 0.095761 0.051351 0.023878 0.009551
.00000904 -.0000026 .00000093 -.0000002 .00000033 -.0000005 .00000060 -.0000001
.00007025 -.0000206 .00000725 -.0000018 .00000259 -.0000038 .00000508 -.0000006
.00036936 -.0001083 .00003813 -.0000094 .00001336 -.0000189 .00002328 -.0000032
.00155734 -.0004572 .00016110 -.0000397 .00005779 -.0000858 .00011736 -.0000147
.00563817 -.0016613 .00058525 -.0001442 .00020373 -.0002847 .00033930 -.0000471
.01806446 -.0053748 .00189710 -.0004669 .00068535 -.0010311 .00144768 -.0001781
.05144548 -.0156732 .00554026 -.0013666 .00191409 -.0026293 .00299552 -.0004298
.12707079 -.0408387 .01453926 -.0035806 .00531269 -.0081465 .01185638 -.0014226
.25490555 -.0918668 .03306537 -.0081804 .01128466 -.0150018 .01553214 -.0024011
.36017448 -.1648338 .06115124 -.0151200 .02309854 -.0371952 .05878879 -.0066727
.26994142 -.1809127 .07020757 -.0175994 .02223441 -.0235795 .00528309 -.0031433
.06163753 .05165397 -.0211135 .00550800 .00012429 -.0227982 .09434564 -.0060979
-.0013701 .50474999 -.2706528 .07005315 -.1221890 .23648629 -.4657996 .04625288
.00205343 .50458120 -.4405492 .12312721 -.1477969 .13085046 .10415482 .01739344
-.0009541 .09393705 .06285392 -.0280459 -.0347018 .23841114 -.8841851 .04824636
.00043552 -.0029708 .71691262 -.2441728 .64622191 -1.771166 4.0066269 -.4068684
-.0001870 .00248254 .44287952 -.3251997 .15556924 1.2977682 -4.978949 .46797935
.00009671 -.0008017 .02330734 .35832951 -2.276167 3.2708298 7.8741989 .69915480
-.0000937 .00076538 -.0137221 .60752195 1.1541231 -6.650447 -9.856282 -3.304069
.00004126 -.0003371 .00463010 .20971754 .73089925 4.2639247 5.3279198 4.8196833
-.0000096 .00007798 -.0009669 .00735932 .10275994 -.7124651 -1.369138 -2.858962
 4
 -165.75811 -18.91665  -2.41325  -0.19537
*  p-type ANO's (max 8 functions can be used)
   15
4609.885 1092.156 354.3368 134.8076 56.60258 25.33410 11.74033 5.569259
2.594958 1.196351 0.535059 0.220776 0.088310 0.035324 0.014130
.00019182 -.0000645 .00001892 -.0000241 .00003139 -.0000037 .00006720 -.0000396
.00168006 -.0005647 .00016799 -.0002160 .00028193 -.0000938 .00033047 -.0014404
.00927532 -.0031416 .00092264 -.0011749 .00153073 -.0001810 .00327359 -.0018847
.03752902 -.0128483 .00382999 -.0049286 .00643366 -.0021692 .00731896 -.0337975
.11490240 -.0405378 .01193472 -.0152035 .01981904 -.0018707 .04399471 -.0189630
.25439248 -.0928768 .02796506 -.0361671 .04726485 -.0184364 .04132905 -.2979571
.37991661 -.1476504 .04354371 -.0555018 .07284368 .00517068 .21606005 .16715276
.30955557 -.1128068 .03528510 -.0466614 .06440105 -.0738196 -.0475428 -1.428201
.08713977 .15761618 -.0616862 .08722143 -.1191742 .14285677 .23806451 4.5042552
.00256096 .47136955 -.1580190 .22269449 -.3825440 -.0968099 -2.558569 -5.544320
.00122683 .43009952 -.2229972 .36197365 -.3938980 .45403423 4.3170993 3.9291453
-.0004759 .10180833 .15843483 -.8883579 2.1980040 -1.452990 -3.681830 -2.100567
.00022635 -.0018422 .70244749 -.4095998 -2.396920 2.6286388 2.2837762 1.0553862
-.0001110 .00290251 .28120425 .91905928 .89636097 -3.132493 -1.073706 -.4728277
.00003471 -.0007827 .01348198 .21314873 .35148686 1.9608482 .28495095 .13772781
 2
 -15.50808  -1.43541
*  d-type ANO's (max 7 functions can be used)
   10
110.2197 32.80041 12.31300 5.063819 2.225547 0.992343 0.436361 0.185705
0.073441 0.029376
.00082585 -.0007236 .00088824 -.0007975 .00131877 -.0036950 .00110288
.00668105 -.0058209 .00727289 -.0057483 .01552580 -.0213439 .07947005
.02815944 -.0247912 .03053473 -.0273494 .04659408 -.1348030 .09063475
.08372592 -.0737296 .09263052 -.0710894 .20849078 -.2829933 1.6050708
.17840105 -.1578620 .19890523 -.1928455 .28675455 -1.071023 -2.930515
.26729481 -.2208510 .26567709 -.1787391 .58272511 2.6062301 2.6097903
.30373222 -.2096235 .09014133 -.0390972 -2.164669 -2.436834 -1.621585
.29501849 .05386544 -.6584846 1.3740417 2.1845099 1.4501945 .80947036
.19903618 .43826457 -.3970143 -1.985883 -1.256169 -.6679429 -.3463679
.09880504 .51004476 .89538505 1.1614700 .44271166 .22240725 .11286978
 1
 -0.21529
*  f-type ANO's (max 6 functions can be used)
    6
2.8415 1.1263 0.4464 0.1769 0.0701 0.0278
.03457755 -.0957320 .13599954 -.1894770 .31414809 -1.344270
.09785268 -.2169838 .33213274 -.5194471 .70431127 1.6594916
.34953556 -.5764450 .49380454 .66751872 -1.352901 -1.143936
.54494830 .14682811 -1.247700 .04262355 1.4119183 .64161627
.23054038 .57506501 .81525437 -.9362398 -1.286217 -.3300441
.03096216 .20992137 .20469111 1.0698116 .85106694 .12763307
 0
*  g-type ANO's (max 4 functions can be used)
    4
1.6071 0.6317 0.2483 0.0976
-.0312478 -.1712605 -.4598869 -.8738988
-.1991247 -.4022881 -.1843861 1.1260636
-.4351061 .05517028 .75066198 -.8596191
-.1645448 .44274085 -.6996142 .42599543
 0
************************************************************************
/Ti.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Ti Titanium atom                                                     *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Ti 3F(d2s2)  0.000   MCPF    0.200                      *
*              Ti 3F(d2s2)  0.010   MCPF    0.200                      *
*              Ti 5F(d3s)   0.000   MCPF    0.200                      *
*              Ti 5D(d4)    0.000   MCPF    0.200                      *
*              Ti+ 4F(d2s)  0.000   MCPF    0.200                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         22.00000000
*  s-type ANO's (max 8 functions can be used)
   21
3014643. 451432.9 102733.8 29098.17 9492.330 3426.346 1335.896 553.5026
240.6925 108.7293 50.26457 22.58004 10.71432 5.093546 2.244183 1.059570
0.468849 0.106143 0.055262 0.025465 0.010186
.00000891 -.0000026 .00000094 -.0000002 .00000033 -.0000007 .00000070 -.0000008
.00006931 -.0000205 .00000732 -.0000018 .00000263 -.0000053 .00000531 -.0000053
.00036438 -.0001077 .00003850 -.0000095 .00001351 -.0000263 .00002922 -.0000328
.00153639 -.0004548 .00016265 -.0000401 .00005873 -.0001200 .00011605 -.0001114
.00556285 -.0016529 .00059092 -.0001458 .00020574 -.0003962 .00045565 -.0005304
.01782861 -.0053485 .00191602 -.0004727 .00069769 -.0014435 .00134216 -.0012205
.05081175 -.0156089 .00559924 -.0013822 .00193149 -.0036579 .00441363 -.0053556
.12571796 -.0407222 .01471713 -.0036347 .00543140 -.0114497 .01006047 -.0083821
.25299347 -.0918764 .03356771 -.0083071 .01140247 -.0209347 .02766255 -.0360300
.35959434 -.1655028 .06237534 -.0154849 .02391928 -.0529136 .04026955 -.0248957
.27246952 -.1836009 .07240544 -.0181067 .02240972 -.0331418 .07324128 -.1229543
.06359557 .04772324 -.0196954 .00495788 .00244168 -.0357299 -.0567999 .17036170
-.0012245 .50578507 -.2781485 .07274548 -.1299470 .34737593 -.1696599 -.0254700
.00201172 .50661982 -.4477923 .12462260 -.1441239 .19621750 -.7656318 1.4237522
-.0009357 .09464746 .07571834 -.0301251 -.0426621 .21600547 1.3773327 -3.699968
.00042046 -.0028028 .72182448 -.2547207 .68771072 -2.542895 .71862212 3.4250863
-.0001776 .00244130 .43305367 -.3112813 .08970366 2.5344706 -2.567077 -1.009540
.00008641 -.0007298 .02190391 .39641780 -2.200716 .65481184 5.2087230 -2.395333
-.0000829 .00069792 -.0125651 .58239439 1.1681766 -3.078388 -5.982957 5.6662256
.00003762 -.0003147 .00450143 .19898058 .68247571 2.1852588 1.8991192 -5.711711
-.0000090 .00007494 -.0009663 .00465101 .09670204 -.1213722 .47574667 2.6957932
 4
 -183.11076 -21.23849  -2.70022  -0.20513
*  p-type ANO's (max 8 functions can be used)
   15
5181.157 1227.461 398.2712 151.5867 63.69633 28.54733 13.26129 6.310352
2.951875 1.365370 0.611415 0.252548 0.101019 0.040408 0.016163
.00018724 -.0000643 .00001778 -.0000246 .00003719 -.0000550 .00003441 -.0001113
.00164139 -.0005635 .00015781 -.0002160 .00030354 -.0004423 .00074567 -.0009738
.00908304 -.0031425 .00086992 -.0012036 .00181821 -.0026841 .00167516 -.0054266
.03689507 -.0129043 .00362099 -.0049522 .00694324 -.0100919 .01739889 -.0230149
.11355987 -.0409507 .01136286 -.0157336 .02391533 -.0352776 .01936750 -.0750654
.25317899 -.0946030 .02679911 -.0365861 .05029716 -.0726365 .14811200 -.1777275
.38016762 -.1513956 .04214155 -.0594490 .09593973 -.1449412 -.0041436 -.2974459
.31019996 -.1141409 .03368180 -.0467846 .05786017 -.1424794 .63592456 -.1734499
.08777409 .16320565 -.0589850 .07944795 -.0884661 .31125939 -1.912957 2.9032510
.00294909 .47321733 -.1512272 .27628381 -.6566446 1.4389468 1.3110787 -4.899060
.00131937 .42451323 -.2034795 .27142188 .11031284 -2.780887 .71779745 4.6091875
-.0004215 .10183772 .11806167 -.7924697 1.6148571 1.8524065 -2.240148 -3.463537
.00021981 -.0016787 .69383947 -.4631748 -1.748496 -.0721023 2.9090753 2.5609351
-.0001063 .00283921 .31458515 .84321160 .31630342 -1.149425 -2.706450 -1.743320
.00003319 -.0007664 .01638688 .29045090 .63388041 .97774753 1.4239416 .76948015
 2
 -17.61065  -1.63709
*  d-type ANO's (max 7 functions can be used)
   10
134.3565 40.04189 15.12976 6.276990 2.781410 1.253602 0.557405 0.239759
0.095287 0.038115
.00082946 -.0006682 .00107015 -.0014503 .00228582 -.0031294 .00263994
.00686716 -.0054960 .00903555 -.0123965 .01652191 -.0294725 .06166057
.02978288 -.0241325 .03925759 -.0542237 .08713506 -.1321644 .16344794
.08973599 -.0729395 .12440155 -.1780062 .25177544 -.5363538 1.4012817
.19339831 -.1579535 .25010252 -.3354542 .54086998 -.2259544 -3.035784
.28934684 -.2164335 .28000335 -.1876683 -.6428651 1.9976274 3.1787823
.31794406 -.1822406 -.0889985 .78380039 -.8091268 -2.726692 -2.313647
.27588611 .12624548 -.6260252 .22363428 1.8533725 2.1638257 1.3279953
.15938332 .44805135 -.2487541 -1.287601 -1.651052 -1.240251 -.6350705
.07054351 .48413331 .81573964 .96413095 .76643894 .47141590 .22119573
 1
 -0.27342
*  f-type ANO's (max 6 functions can be used)
    6
4.2464 1.6831 .6671 .2644 .1048 .0415
.03908396 -.1220177 .23859369 -.4630200 .67086609 -1.110240
.13383140 -.3671189 .55423570 -.3852201 -.4990389 1.6821543
.36510792 -.4991231 -.1951449 1.1262301 -.2326857 -1.594071
.49496780 .25518397 -.7351700 -.8960775 .95139916 1.3132548
.25144472 .52213820 .65679222 .01836808 -1.381738 -1.002721
.03832938 .11207232 .26902177 .58238478 1.1075790 .56138082
 0
*  g-type ANO's (max 4 functions can be used)
    4
2.4017 .9440 .3710 .1458
.10521998 -.3879583 -.5401546 -.9712723
.33971686 -.5519254 .06154673 1.4279071
.56411761 .18037356 .63268065 -1.206525
.28531137 .60415486 -.6737787 .63051175
 0
************************************************************************
/V.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* V Vanadium atom                                                      *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State     Field  Method  Weight                       *
*              V 4F(d3s2)  0.000   MCPF    0.200                       *
*              V 4F(d3s2)  0.010   MCPF    0.200                       *
*              V 6D(d4s)   0.000   MCPF    0.200                       *
*              V 6S(d5)    0.000   MCPF    0.200                       *
*              V+ 5D(d4)   0.000   MCPF    0.200                       *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         23.00000000
*  s-type ANO's (max 8 functions can be used)
   21
3321857. 497435.6 113202.7 32063.33 10459.62 3775.506 1472.040 609.9331
265.2634 119.8607 55.44891 24.98372 11.88056 5.660311 2.495703 1.177866
0.520044 0.115965 0.058938 0.026946 0.010778
.00000883 -.0000026 .00000095 -.0000002 .00000041 -.0000007 .00000070 -.0000010
.00006866 -.0000204 .00000739 -.0000017 .00000326 -.0000054 .00000520 -.0000068
.00036099 -.0001075 .00003887 -.0000092 .00001661 -.0000272 .00002906 -.0000415
.00152213 -.0004539 .00016423 -.0000387 .00007314 -.0001222 .00011320 -.0001445
.00551165 -.0016501 .00059669 -.0001408 .00025215 -.0004100 .00045534 -.0006669
.01766850 -.0053400 .00193533 -.0004567 .00087231 -.0014655 .00130153 -.0016013
.05038288 -.0155934 .00565819 -.0013356 .00235836 -.0038066 .00443916 -.0066923
.12480875 -.0407234 .01489218 -.0035183 .00683812 -.0115934 .00968596 -.0112466
.25172615 -.0920841 .03404071 -.0080547 .01385685 -.0220919 .02820132 -.0447482
.35922653 -.1663647 .06349336 -.0150827 .03069543 -.0533435 .03801966 -.0365416
.27416445 -.1858041 .07421806 -.0177395 .02615091 -.0382363 .07857070 -.1494322
.06486325 .04585458 -.0190800 .00455364 .00874491 -.0290722 -.0683235 .19110584
-.0011662 .50807061 -.2857174 .07165822 -.1768010 .34559817 -.1473641 .06905681
.00198280 .50692043 -.4524590 .12029781 -.1591614 .25792818 -.8290211 1.6920091
-.0009224 .09430995 .09007795 -.0329731 -.0836276 .02175315 1.6312245 -4.969674
.00040988 -.0027022 .72508737 -.2473306 1.0114782 -2.402806 .23192924 5.2939638
-.0001702 .00240065 .42300422 -.2854831 -.2280242 2.7076750 -2.152147 -2.397203
.00007885 -.0006790 .02042977 .35331149 -2.269501 -.2510840 4.8952066 -.6675687
-.0000752 .00064630 -.0116477 .59079651 1.6065987 -2.025435 -5.963571 3.3872267
.00003493 -.0002988 .00432259 .22227516 .30163731 1.7930871 2.1703029 -4.301866
-.0000085 .00007268 -.0009541 .00404189 .13033433 -.0337238 .37871365 2.2468474
 4
 -201.32257 -23.67206  -2.99279  -0.21441
*  p-type ANO's (max 8 functions can be used)
   15
5777.377 1368.674 444.1233 169.0991 71.10191 31.90311 14.85109 7.085227
3.324422 1.541164 0.690520 0.285424 0.114170 0.045668 0.018267
.00018364 -.0000641 .00001786 -.0000293 .00003757 -.0000574 .00004717 -.0001129
.00161110 -.0005626 .00015831 -.0002555 .00031060 -.0004796 .00079787 -.0008559
.00893306 -.0031441 .00087602 -.0014369 .00184297 -.0028100 .00232320 -.0057177
.03640766 -.0129556 .00365295 -.0058937 .00715633 -.0110448 .01874096 -.0201905
.11255928 -.0413180 .01154370 -.0189794 .02447013 -.0372458 .02910045 -.0805350
.25238886 -.0961060 .02735364 -.0440556 .05280936 -.0816956 .15830173 -.1520328
.38048748 -.1545839 .04343197 -.0731849 .09891909 -.1530986 .05462061 -.3824546
.31047820 -.1148758 .03382935 -.0542949 .06201692 -.1586369 .54869931 .10026208
.08808031 .16825757 -.0611490 .10392677 -.1279437 .44880841 -2.074822 2.4643205
.00320003 .47522201 -.1559635 .35080196 -.6480029 1.2367060 1.8004150 -4.605526
.00136798 .41995647 -.1942334 .21455923 .26641426 -2.690040 .18305779 4.6197035
-.0003878 .10071516 .12128512 -.9117910 1.3780078 1.9075451 -1.888714 -3.667305
.00021436 -.0016510 .68002867 -.2994418 -1.668225 -.1590524 2.7107390 2.8215277
-.0001028 .00277481 .32526772 .79383862 .32032507 -1.092690 -2.583620 -1.963935
.00003206 -.0007462 .01640418 .24053483 .68719137 .95690944 1.3604979 .87298715
 2
 -19.82389  -1.84417
*  d-type ANO's (max 7 functions can be used)
   10
155.8527 46.49771 17.62999 7.354672 3.274051 1.482482 0.661351 0.284826
0.112899 0.045160
.00082402 -.0007370 .00111483 -.0016061 .00235870 -.0027983 .00402780
.00690787 -.0061568 .00949818 -.0138562 .01838356 -.0323184 .05226688
.03046120 -.0274669 .04217370 -.0622978 .09402233 -.1273511 .22010320
.09234492 -.0841448 .13485535 -.2093158 .30787651 -.6296057 1.2617760
.19856961 -.1807083 .27482529 -.3859719 .49646648 .12458911 -2.987561
.29427802 -.2359404 .27099699 -.0411623 -.9372764 1.6010531 3.3198081
.31782364 -.1545483 -.1780122 .90020360 -.2635308 -2.596387 -2.539682
.27361464 .19348164 -.6524956 -.1729446 1.5113702 2.2867920 1.5159407
.15457842 .46099507 -.0368649 -1.001205 -1.648354 -1.432847 -.7512656
.05137878 .41547911 .73380859 .90394104 .86279221 .58347956 .27056377
 1
 -0.32069
*  f-type ANO's (max 6 functions can be used)
    6
5.9066 2.3412 .9279 .3678 .1458 .0578
.04103165 -.1107858 .24098334 -.4514890 .67789259 -1.111353
.16050066 -.3830492 .57916148 -.3629818 -.4903053 1.6754158
.39186678 -.4698632 -.2682171 1.0985609 -.2482355 -1.603267
.46817414 .29209866 -.6823265 -.8963554 .97160264 1.3300267
.23292268 .51792182 .64138311 .00667185 -1.392102 -1.008632
.03878760 .11509426 .26286929 .61585876 1.0961342 .55364857
 0
*  g-type ANO's (max 4 functions can be used)
    4
3.3406 1.3130 .5161 .2028
.09336339 -.3410268 .49376937 -.2056110
.31083775 -.5179423 -.0819660 .30412955
.47448495 .19167126 -.5326820 -.2643424
.23905823 .55279659 .57865717 .14211497
 0
************************************************************************
/Cr.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Cr Chromium atom                                                     *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Cr 7S(d5s)   0.000   MCPF    0.200                      *
*              Cr 7S(d5s)   0.???   MCPF    0.200                      *
*              Cr 5D(d4s2)  0.000   MCPF    0.200                      *
*              Cr 5D(d6)    0.000   MCPF    0.200                      *
*              Cr+ ???????  0.000   MCPF    0.200                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         24.00000000
*  s-type ANO's (max 8 functions can be used)
   21
6177194. 924929.5 210486.5 59620.05 19450.76 7022.056 2738.763 1135.814
495.0923 224.7487 105.3836 50.19359 22.24957 10.98265 5.383665 2.343685
1.105202 0.487848 0.089599 0.033423 0.013369
.00000453 -.0000014 .00000049 -.0000001 .00000022 -.0000004 .00000057 -.0000012
.00003521 -.0000106 .00000382 -.0000009 .00000164 -.0000027 .00000495 -.0000057
.00018515 -.0000555 .00002012 -.0000048 .00000920 -.0000147 .00002201 -.0000568
.00078168 -.0002344 .00008479 -.0000200 .00003566 -.0000585 .00011543 -.0000907
.00284001 -.0008546 .00030979 -.0000739 .00014466 -.0002294 .00031762 -.0010163
.00919119 -.0027776 .00100501 -.0002366 .00041229 -.0006823 .00144524 -.0005727
.02681960 -.0082331 .00299257 -.0007161 .00143310 -.0022555 .00281962 -.0115391
.07006655 -.0221543 .00805281 -.0018906 .00319367 -.0053539 .01243187 .00082352
.15802289 -.0536442 .01974039 -.0047509 .00983572 -.0153230 .01615043 -.0944889
.28468010 -.1108446 .04123838 -.0096465 .01526096 -.0263623 .07299220 .05848109
.34784190 -.1798118 .06982356 -.0171280 .03887358 -.0591042 .03281594 -.5273241
.21469596 -.1532613 .06194171 -.0139696 .01102886 -.0275075 .20421416 .66490439
.03639134 .15704605 -.0702821 .01468508 .01119258 .00607137 -.4066511 -1.952511
-.0023390 .55798352 -.3520653 .09575892 -.2755075 .41885794 -.0059639 7.6291413
.00157585 .40642734 -.3830360 .09291531 -.0244757 .18358054 -1.934850 -11.90154
-.0007032 .05485289 .26660971 -.0669435 -.1402895 -.3467947 6.1393726 10.920151
.00028399 -.0018377 .70724401 -.3057681 1.3913639 -1.982211 -6.585411 -6.814398
-.0001028 .00145363 .31331992 -.1700677 -.9758837 2.8306916 2.8140449 2.2547552
.00002443 -.0000765 .00785528 .74527867 -1.418835 -1.939406 -.0375438 -.4055322
-.0000169 .00023542 -.0036272 .39684274 1.7184583 .89050598 -1.110946 .09131826
.00000599 -.0000462 .00107928 .00528540 -.1521812 .33550718 1.0523679 .07126284
 4
 -220.38550 -26.20938  -3.28495  -0.22194
*  p-type ANO's (max 8 functions can be used)
   15
6268.921 1485.118 481.9146 183.5142 77.19005 34.65178 16.14846 7.710939
3.607154 1.667362 0.739088 0.301326 0.120530 0.048212 0.019285
.00018739 -.0000656 .00002114 -.0000428 .00004898 -.0000511 .00006531 -.0001281
.00164431 -.0005756 .00018614 -.0003679 .00041516 -.0005176 .00088093 -.0005734
.00912076 -.0032204 .00103814 -.0021020 .00240431 -.0025087 .00325738 -.0064793
.03719649 -.0132776 .00430205 -.0085030 .00960043 -.0120257 .02074716 -.0135075
.11492608 -.0423771 .01371148 -.0278731 .03196836 -.0329019 .04256650 -.0932997
.25692935 -.0983383 .03212876 -.0633242 .07142638 -.0934099 .17152030 -.0853080
.38335937 -.1569767 .05144403 -.1082859 .12916325 -.1241411 .14457122 -.5356592
.30473539 -.1086111 .03596735 -.0706248 .10060059 -.2137930 .39092669 .69000013
.08243436 .18485066 -.0764223 .17670897 -.3421204 .83665232 -2.420368 1.2536658
.00273624 .47596476 -.1942220 .57084961 -.8354989 .34600582 3.0695118 -3.353273
.00145719 .40672296 -.1856082 -.0357080 1.4164378 -2.124831 -1.595714 3.9343849
-.0003291 .10212740 .20105820 -1.256013 -.0497432 2.4811644 -.2690832 -3.647104
.00022833 -.0015565 .68652456 .40458459 -1.335998 -1.483469 1.5882811 3.2603958
-.0001021 .00275349 .26067748 .58709906 .97815558 -.1046105 -2.070752 -2.559945
.00003224 -.0007733 .00171746 .00688969 .25778321 .82880562 1.2990116 1.2482918
 2
 -22.13952  -2.05069
*  d-type ANO's (max 8 functions can be used)
   10
150.8341 44.99723 16.96088 7.040154 3.103878 1.375896 0.592282 0.242138
0.091284 0.036514
.00118076 -.0007317 .00147093 -.0019819 .00293042 -.0036589 .00783820 -.0336654
.00966118 -.0059386 .01221628 -.0163386 .02400180 -.0390196 .04556196 .03219555
.04140729 -.0258810 .05281196 -.0729836 .11269289 -.1593463 .37011736 -1.716260
.12131664 -.0761518 .16199100 -.2303703 .37251217 -.6785277 .85425727 2.8514356
.24095388 -.1505949 .29357778 -.3680624 .35632893 .49893128 -2.515853 -2.690986
.32484954 -.1687159 .23847460 .09367552 -.9766277 1.0046689 2.9615499 1.8749310
.32060330 -.0719464 -.2330891 .77748431 .00841508 -2.056937 -2.325097 -1.077098
.23605297 .19912700 -.5641504 -.1650367 1.2010561 1.9700826 1.4266032 .54132096
.09618844 .30980514 -.1872312 -.9983717 -1.464163 -1.331202 -.7484348 -.2500679
.02433110 .61183718 .71568988 .83634879 .77260007 .56566185 .28414257 .08967564
 1
 -0.37348
*  f-type ANO's (max 6 functions can be used)
    6
7.7139 3.0575 1.2119 .4803 .1904 .0755
.03904982 -.0921689 .20473737 -.3703472 .61620681 -1.183929
.16805148 -.3609068 .57457543 -.4450877 -.2081004 1.7196874
.40501469 -.4559056 -.1714447 .97410397 -.6652562 -1.578619
.45078646 .24749491 -.6972531 -.5084563 1.3308693 1.2270374
.22761472 .51827288 .45746728 -.4560229 -1.503973 -.8312239
.05358525 .19289890 .41964846 .82091235 .96516122 .38776843
 0
*  g-type ANO's (max 4 functions can be used)
    4
4.3627 1.7148 .6740 .2649
.09899293 .25622855 .69331465 -.8839632
.37757706 .43342788 -.0578313 1.2816604
.52313249 -.1214369 -.7972606 -1.106184
.29987327 -.4941415 .79855974 .57647738
 0
************************************************************************
/Mn.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Mn Manganese atom                                                    *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Mn 6S(d5s2)  0.000   MCPF    0.200                      *
*              Mn 6S(d5s2)  0.010   MCPF    0.200                      *
*              Mn 6D(d6s)   0.000   MCPF    0.200                      *
*              Mn 4F(d7)    0.000   MCPF    0.200                      *
*              Mn+ 7S(d5s)  0.000   MCPF    0.200                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         25.00000000
*  s-type ANO's (max 8 functions can be used)
   21
3960805. 593115.5 134976.8 38230.67 12471.54 4501.743 1755.212 727.3039
316.3678 143.0098 66.21805 29.91896 14.30318 6.839451 3.012374 1.418808
0.623624 0.134098 0.065548 0.029584 0.011834
.00000874 -.0000026 .00000097 -.0000002 .00000035 -.0000007 .00000086 -.0000010
.00006798 -.0000205 .00000754 -.0000018 .00000278 -.0000058 .00000625 -.0000074
.00035740 -.0001078 .00003963 -.0000094 .00001423 -.0000288 .00003619 -.0000425
.00150705 -.0004553 .00016747 -.0000398 .00006222 -.0001299 .00013439 -.0001583
.00545756 -.0016552 .00060841 -.0001445 .00021660 -.0004351 .00057351 -.0006729
.01749973 -.0053576 .00197443 -.0004699 .00074071 -.0015590 .00152212 -.0017995
.04993510 -.0156566 .00577534 -.0013712 .00203365 -.0040421 .00567100 -.0066425
.12388065 -.0409510 .01523348 -.0036322 .00580329 -.0123698 .01108897 -.0132033
.25049690 -.0928723 .03492024 -.0083049 .01207351 -.0235615 .03703101 -.0434664
.35895921 -.1684245 .06548772 -.0157294 .02604552 -.0574136 .04081039 -.0500572
.27590166 -.1891878 .07702395 -.0184252 .02385161 -.0411084 .11359020 -.1339672
.06596040 .04616512 -.0195455 .00436727 .00485288 -.0323033 -.1239324 .13606088
-.0012372 .51471840 -.3005826 .07696053 -.1473013 .37768105 -.1093955 .27189303
.00195629 .50418495 -.4562535 .12103875 -.1459495 .26094306 -1.224961 1.4745861
-.0009071 .09186063 .12027269 -.0396616 -.0354716 -.0050120 2.7650131 -5.245831
.00039751 -.0025870 .72812934 -.2631384 .77851701 -2.432652 -1.148133 6.3171533
-.0001593 .00230804 .40324535 -.2629456 -.0807084 2.7044847 -1.328014 -3.566027
.00006825 -.0005992 .01779610 .43299071 -2.046530 -.1886359 4.4658121 1.5693211
-.0000647 .00056841 -.0101819 .54643391 1.2305396 -1.984475 -6.154583 .05076783
.00003125 -.0002737 .00400366 .19067476 .54467078 1.8106923 3.0596419 -2.174854
-.0000079 .00006891 -.0009240 -.0002215 .08868424 -.1521510 -.1784082 1.7203416
 4
 -240.35373 -28.90915  -3.62139  -0.22691
*  p-type ANO's (max 8 functions can be used)
   15
7048.271 1669.678 541.8571 206.4295 86.89334 39.06309 18.24725 8.741289
4.119332 1.914804 0.857893 0.354950 0.141980 0.056792 0.022717
.00017838 -.0000639 .00001764 -.0000352 .00003827 -.0000547 .00005396 -.0001415 -.0004826
.00156682 -.0005610 .00015601 -.0003059 .00032349 -.0005149 .00080032 -.0005553 .01044426
.00871540 -.0031465 .00086965 -.0017361 .00188621 -.0026997 .00268301 -.0070815 -.0243179
.03571612 -.0130398 .00363280 -.0071221 .00752973 -.0120236 .01893382 -.0131945 .26412304
.11121532 -.0419216 .01162417 -.0232595 .02535636 -.0360764 .03485681 -.1028433 -.3612370
.25160511 -.0985734 .02770210 -.0541806 .05694881 -.0933107 .15977682 -.0781418 3.0216564
.38123080 -.1596252 .04470706 -.0919950 .10353017 -.1416660 .10213504 -.6158736 -6.270724
.31029020 -.1150729 .03304798 -.0671771 .07872645 -.2086819 .50439901 .64901297 6.6844700
.08812067 .17705150 -.0626066 .13777231 -.1922694 .67105097 -2.267905 1.6993491 -4.984907
.00359901 .47737788 -.1610873 .46888224 -.6913723 .84618017 2.3112011 -4.029803 3.0710681
.00145213 .41264499 -.1769052 .10208168 .61487765 -2.435228 -.3941252 4.4509743 -1.644772
-.0003342 .09948657 .12091273 -1.045961 .92077357 1.9381038 -1.484440 -3.782614 .83261457
.00020601 -.0015978 .64429185 -.0694511 -1.515377 -.2709080 2.4865239 3.0234311 -.4428750
-.0000973 .00267826 .35827295 .68819973 .36824918 -1.065436 -2.448130 -2.119262 .22419984
.00003032 -.0007155 .01972486 .18214327 .70160792 .99859212 1.2827484 .92705761 -.0769449
 2
 -24.61603  -2.29839
*  d-type ANO's (max 7 functions can be used)
   10
199.8357 59.72176 22.74772 9.565003 4.285499 1.950975 0.872796 0.375621
0.148009 0.059204
.00086891 -.0006141 .00124531 -.0014435 .00222581 -.0023552 .00447956 -.0398297
.00740550 -.0051723 .01084024 -.0124306 .01898880 -.0338838 .04542668 .11926241
.03343543 -.0237547 .04918383 -.0580733 .09232563 -.1139997 .22945095 -1.910099
.10222306 -.0726328 .16008166 -.1953527 .33205016 -.6999566 1.2380564 3.0008544
.21763820 -.1584041 .32014185 -.3745566 .50021708 .30744285 -3.006325 -2.775730
.31388649 -.2022489 .26650740 .04875241 -1.019763 1.4119725 3.4161670 1.9439010
.32265141 -.1223759 -.2815251 .78022240 -.1646050 -2.509799 -2.670378 -1.133920
.24897735 .19545298 -.5757098 -.1124107 1.4349364 2.2653144 1.6162205 .56920635
.11555483 .39788322 -.0703426 -1.104248 -1.566224 -1.411257 -.8021808 -.2506174
.03978048 .51436971 .67373316 .97098943 .78798753 .56051661 .28599915 .08453745
 1
 -0.38285
*  f-type ANO's (max 6 functions can be used)
    6
9.5413 3.7818 1.4990 .5941 .2355 .0933
.03498523 -.0802442 .16572786 -.3204812 .57319223 -1.226415
.15976609 -.3483093 .57437755 -.5500650 -.1036068 1.7021396
.39648688 -.4783902 -.1019929 1.0196891 -.7600369 -1.506887
.45515610 .22560179 -.7524029 -.4858920 1.3784874 1.1506419
.23977597 .52997079 .45286160 -.4735972 -1.518737 -.7816425
.05663872 .19214405 .43555178 .80734613 .97413210 .37209785
 0
*  g-type ANO's (max 4 functions can be used)
    4
5.3963 2.1210 .8337 .3277
.08170016 -.3031187 .64839085 1.0126400
.34540706 -.6066715 .02836825 -1.406967
.52930680 .11185796 -.8481356 1.1771796
.34012540 .65216468 .79339487 -.6031713
 0
************************************************************************
/Fe.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Fe Iron atom                                                         *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Fe 5D(d6s2)  0.000   MCPF    0.200                      *
*              Fe 5D(d6s2)  0.015   MCPF    0.200                      *
*              Fe 5F(d7s)   0.000   MCPF    0.200                      *
*              Fe 3F(d8)    0.000   MCPF    0.200                      *
*              Fe+ 6D(d6s)  0.000   MCPF    0.200                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         26.00000000
*  s-type ANO's (max 8 functions can be used)
   21
4316265. 646342.4 147089.7 41661.52 13590.77 4905.750 1912.746 792.6043
344.8065 155.8999 72.23091 32.72506 15.66762 7.503483 3.312223 1.558471
0.683914 0.146757 0.070583 0.031449 0.012580
.00000869 -.0000026 .00000085 -.0000002 .00000035 -.0000007 .00000081 -.0000010
.00006755 -.0000202 .00000660 -.0000018 .00000273 -.0000057 .00000587 -.0000070
.00035514 -.0001065 .00003471 -.0000094 .00001401 -.0000287 .00003390 -.0000407
.00149758 -.0004495 .00014670 -.0000397 .00006113 -.0001281 .00012625 -.0001507
.00542368 -.0016347 .00053293 -.0001438 .00021326 -.0004333 .00053681 -.0006437
.01739498 -.0052934 .00173043 -.0004680 .00072769 -.0015352 .00143200 -.0017117
.04966288 -.0154862 .00506478 -.0013658 .00200474 -.0040396 .00530524 -.0063667
.12335573 -.0405985 .01338915 -.0036226 .00570613 -.0121633 .01046250 -.0125269
.25002288 -.0925040 .03080255 -.0082964 .01195172 -.0237436 .03466553 -.0417984
.35990369 -.1690500 .05821825 -.0157706 .02569755 -.0563141 .03881305 -.0470446
.27899279 -.1922840 .06938655 -.0185872 .02403849 -.0434858 .10640664 -.1300846
.06684859 .04532080 -.0166827 .00410355 .00461023 -.0274669 -.1142585 .13536565
-.0053045 .52919124 -.2807190 .07759402 -.1450720 .35854227 -.0805555 .16628852
-.0021942 .52613699 -.4350295 .12054486 -.1470185 .29723727 -1.221339 1.7057170
-.0015672 .08634042 .13102653 -.0409131 -.0228404 -.0556067 2.6254050 -5.397689
.00070059 -.0366666 .72871523 -.2624671 .74958123 -2.357863 -.9638793 6.1815820
-.0000133 -.0164420 .39852762 -.2576817 -.0772963 2.6221971 -1.398192 -3.261505
.00007584 -.0013802 .01733967 .43339758 -1.928009 -.0969618 4.1494727 .90032804
-.0000682 .00098672 -.0096616 .54662556 1.0656945 -1.991049 -5.409749 .99723153
.00003286 -.0004385 .00385198 .18747114 .60856319 1.7209050 2.3564495 -2.752248
-.0000084 .00010903 -.0009097 .00270482 .09196064 -.1005195 .12730233 1.8620910
 4
 -261.17279 -31.71379  -3.95726  -0.23013
*  p-type ANO's (max 8 functions can be used)
   15
7721.489 1829.126 593.6280 226.2054 95.26145 42.85920 20.04971 9.620885
4.541371 2.113500 0.947201 0.391243 0.156497 0.062599 0.025040
.00017940 -.0000553 .00001827 -.0000346 .00003991 -.0000545 .00006248 -.0001661 -.0005722
.00157653 -.0004858 .00016138 -.0003021 .00034847 -.0005660 .00080567 -.0002349 .01113891
.00878209 -.0027322 .00090232 -.0017071 .00197164 -.0026979 .00309858 -.0082767 -.0291864
.03607769 -.0113692 .00377265 -.0070639 .00815407 -.0133077 .01915800 -.0055139 .27748838
.11272928 -.0368480 .01213515 -.0230082 .02661734 -.0360385 .04130870 -.1219969 -.4466693
.25609280 -.0875078 .02898861 -.0542434 .06262644 -.1060966 .16004548 .00604987 3.2138760
.38909425 -.1433072 .04708145 -.0911168 .10665344 -.1308655 .14569937 -.8384339 -6.345735
.31513025 -.0997609 .03395627 -.0677305 .09339326 -.2728610 .46212609 1.1486923 6.4875631
.07892748 .18578570 -.0672107 .14812742 -.2355891 .87476561 -2.465280 .94170997 -4.669178
-.0195952 .47909012 -.1728765 .46037011 -.6834363 .58764224 2.8614131 -3.362567 2.8146956
-.0183793 .40815100 -.1662075 .03915707 .63114560 -2.294240 -1.060446 4.1470776 -1.493014
-.0050537 .09750333 .14589742 -.9133288 .89696110 1.9283610 -.9677636 -3.809970 .75651702
.00027944 -.0015518 .61178551 -.1569658 -1.382060 -.2812893 2.1615229 3.2168655 -.4064951
-.0002231 .00263138 .35925888 .64005451 .16944946 -1.038708 -2.253774 -2.313923 .20776462
.00006381 -.0007026 .04073564 .28359879 .76562060 .93879985 1.1863003 1.0139617 -.0716581
 2
 -27.19588  -2.54507
*  d-type ANO's (max 7 functions can be used)
   10
217.3688 64.99976 24.77314 10.43614 4.679653 2.125622 0.945242 0.402685
0.156651 0.062660
.00090859 -.0007237 .00125891 -.0016193 .00209633 -.0018965 .00476192 -.0420564
.00775703 -.0061290 .01092111 -.0139403 .01981104 -.0353407 .04004455 .14882168
.03509608 -.0281316 .04980135 -.0654238 .08767694 -.0947148 .22326433 -1.951290
.10690639 -.0862305 .16077486 -.2210534 .35342277 -.7510454 1.2235647 3.0168533
.22354778 -.1837914 .32346144 -.4183677 .46566332 .49963991 -2.968507 -2.760167
.31482281 -.2230041 .24231987 .18487331 -1.184185 1.1257590 3.3916974 1.9189267
.31706314 -.0994840 -.3448707 .78688109 .22287923 -2.313790 -2.691361 -1.116445
.24533968 .24250462 -.5496404 -.3431158 1.1216886 2.2445109 1.6732141 .56228806
.11980182 .42175965 .03680085 -.8704182 -1.511151 -1.501002 -.8667367 -.2513203
.04248366 .43580570 .65109526 .90154758 .84889270 .63294990 .32293178 .08667542
 1
 -0.40639
*  f-type ANO's (max 6 functions can be used)
    6
11.2749 4.4690 1.7713 .7021 .2783 .1103
.03258762 -.0737873 .15048476 -.3245757 .57593078 -1.226507
.15612854 -.3571723 .61759584 -.5736524 -.1783540 1.6712348
.40094745 -.4833309 -.1524651 1.1268861 -.6260514 -1.485194
.45321069 .23975434 -.7440038 -.6833202 1.2778847 1.1701466
.23899828 .52100979 .50331812 -.2813075 -1.526375 -.8345508
.05966161 .18732479 .38453654 .71794260 1.0455930 .41842660
 0
*  g-type ANO's (max 4 functions can be used)
    4
6.3768 2.5064 .9851 .3872
-.0718181 -.2927576 .59985778 -.7752615
-.3567204 -.6034929 .01174938 1.0695831
-.5171641 .16179085 -.7618243 -.9065252
-.2939848 .62253897 .74342225 .47321069
 0
************************************************************************
/Co.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Co Cobalt atom                                                       *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Co 4F(d7s2)  0.000   MCPF    0.200                      *
*              Co 4F(d7s2)  0.???   MCPF    0.200                      *
*              Co 4D(d8s)   0.000   MCPF    0.200                      *
*              Co 2D(d9)    0.000   MCPF    0.200                      *
*              Co+ ??????   0.000   MCPF    0.200                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         27.00000000
*  s-type ANO's (max 8 functions can be used)
   21
4676708. 700317.2 159373.0 45140.67 14725.75 5315.448 2072.498 858.8231
373.6437 168.9682 78.31971 35.53724 17.04735 8.175534 3.611578 1.697468
0.743636 0.158325 0.075009 0.033093
0.013237
.00000862 -.0000026 .00000098 -.0000002 .00000044 -.0000007 .00000067 -.0000010
.00006703 -.0000204 .00000762 -.0000017 .00000347 -.0000055 .00000496 -.0000073
.00035243 -.0001075 .00004004 -.0000089 .00001770 -.0000279 .00002820 -.0000422
.00148616 -.0004538 .00016923 -.0000379 .00007793 -.0001222 .00010728 -.0001581
.00538250 -.0016500 .00061484 -.0001373 .00026886 -.0004247 .00044435 -.0006660
.01726474 -.0053419 .00199594 -.0004468 .00093001 -.0014568 .00122610 -.0018044
.04930401 -.0156239 .00584290 -.0013053 .00252087 -.0039918 .00436638 -.0065650
.12253550 -.0409288 .01543990 -.0034624 .00732687 -.0114626 .00906970 -.0132991
.24860382 -.0931274 .03551543 -.0079487 .01498118 -.0238679 .02829761 -.0429058
.35837905 -.1696550 .06696125 -.0151248 .03342105 -.0522248 .03494891 -.0508896
.27841055 -.1924509 .07961678 -.0179403 .02931208 -.0483693 .08403478 -.1310410
.06785877 .04347139 -.0187210 .00395775 .00996532 -.0119317 -.0820874 .13014281
-.0011575 .51737043 -.3104228 .07479185 -.1961004 .30946349 -.0853252 .14081641
.00192304 .50464645 -.4605415 .11490079 -.1762649 .39054298 -.9968384 1.9027016
-.0008896 .09201286 .13587243 -.0422338 -.0386191 -.2853214 2.0696525 -5.664310
.00038521 -.0023455 .73020264 -.2468642 1.0841513 -2.059034 -.5272583 6.1328756
-.0001514 .00224229 .39330008 -.2419882 -.4262671 2.5781278 -1.418355 -2.895617
.00006126 -.0005385 .01679521 .37226088 -1.919562 -.6181502 3.4922751 -.0443428
-.0000567 .00050121 -.0093016 .56759555 1.3732252 -1.307667 -4.081620 2.3067771
.00002784 -.0002456 .00375185 .21737935 .27764584 1.3226252 1.0653131 -3.404979
-.0000073 .00006422 -.0009060 .00352473 .13569011 .10033553 .75922506 1.8766262
 4
 -282.85035 -34.62979  -4.29857  -0.23266
*  p-type ANO's (max 8 functions can be used)
   15
8421.842 1995.000 647.4855 246.7795 103.9689 46.81052 21.92703 10.53715
4.980678 2.319824 1.039609 0.428921 0.171568 0.068627 0.027451
.00017491 -.0000640 .00001883 -.0000383 .00003985 -.0000537 .00006911 -.0001822 -.0006813
.00153773 -.0005624 .00016619 -.0003362 .00035808 -.0005927 .00077512 -.0000350 .01185763
.00857464 -.0031626 .00093163 -.0018945 .00197283 -.0026636 .00343876 -.0090435 -.0351219
.03528967 -.0131653 .00389907 -.0078932 .00841770 -.0140016 .01847170 -.0007218 .29243259
.11048562 -.0425877 .01259829 -.0256796 .02674396 -.0356191 .04674610 -.1345115 -.5501895
.25156273 -.1009536 .03016538 -.0611228 .06551271 -.1134129 .15132134 .06049949 3.4145381
.38208843 -.1640955 .04922893 -.1020196 .10577100 -.1240218 .19630074 -.9998335 -6.498506
.30945671 -.1146114 .03475151 -.0772885 .10794079 -.3189137 .38612866 1.5462246 6.4934771
.08757280 .18585070 -.0718809 .18257783 -.2925776 1.0561700 -2.544209 .30457211 -4.586520
.00382659 .48071243 -.1828456 .51785755 -.6541275 .30098162 3.2431707 -2.753196 2.7289529
.00151229 .40513114 -.1534736 -.0555423 .76754227 -2.121820 -1.602917 3.8075851 -1.435592
-.0002853 .09651019 .15599366 -.9399717 .67550465 1.9830532 -.4972342 -3.748121 .72480317
.00020138 -.0015578 .59752058 -.0557778 -1.321974 -.4347818 1.8487048 3.3157523 -.3899526
-.0000928 .00261271 .36419424 .61553966 .22022438 -.9317457 -2.089225 -2.447135 .19961795
.00002894 -.0006972 .04018451 .23599688 .76020008 .91738297 1.1324392 1.0846333 -.0688871
 2
 -29.88594  -2.79621
*  d-type ANO's (max 8 functions can be used)
   10
237.5928 71.08881 27.11903 11.44826 5.139542 2.332694 1.034030 0.437899
0.168963 0.067585
.00092701 -.0008472 .00120627 -.0017141 .00205156 -.0016947 .00531521 -.0424456
.00793865 -.0072160 .01046468 -.0149083 .02182970 -.0366378 .03504843 .15476117
.03606409 -.0332324 .04802992 -.0695053 .08697792 -.0863703 .23581848 -1.962433
.10968155 -.1023159 .15456282 -.2375036 .39857288 -.7964566 1.1666813 3.0345805
.22645775 -.2139503 .31068293 -.4510802 .41507497 .71535861 -2.900482 -2.779097
.31367762 -.2429566 .20905209 .26005331 -1.333353 .78568134 3.3754224 1.9355067
.31243547 -.0662031 -.3593479 .80108242 .58326826 -2.067429 -2.746977 -1.130112
.24628330 .29378188 -.5128844 -.4713708 .79678895 2.2083869 1.7688814 .57352581
.12633171 .41673019 .07429744 -.7172104 -1.370394 -1.606102 -.9608380 -.2608512
.03900343 .37130918 .68550193 .82498909 .82987168 .72071882 .37382497 .09195193
 1
 -0.43394
*  f-type ANO's (max 8 functions can be used)
    6
12.8403 5.0894 2.0172 .7996 .3169 .1256
.03236906 -.0745389 .14591657 -.3323296 .60103182 -1.212804
.15788753 -.3766774 .63322144 -.5772782 -.2682159 1.6474973
.41073331 -.4748131 -.2037817 1.1847129 -.5009299 -1.481590
.45170693 .27648132 -.7136340 -.8030955 1.1833548 1.2040361
.22855470 .50315310 .53295503 -.1552880 -1.506507 -.8962757
.05597529 .17676002 .36751161 .65459913 1.0737228 .46841787
 0
*  g-type ANO's (max 8 functions can be used)
    4
7.2621 2.8544 1.1219 .4410
-.0594147 .31279874 -.6965410 .99927841
-.3498351 .62959057 .02955342 -1.384018
-.5066564 -.2105011 .83710582 1.1942859
-.2718922 -.6000994 -.8666503 -.6369931
 0
************************************************************************
/Ni.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Ni Nickel atom                                                       *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Ni 3F(d8s2)  0.000   MCPF    0.200                      *
*              Ni 3F(d8s2)  0.015   MCPF    0.200                      *
*              Ni 3D(d9s)   0.000   MCPF    0.200                      *
*              Ni 1S(d10)   0.000   MCPF    0.200                      *
*              Ni+ 2D(d9)   0.000   MCPF    0.200                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         28.00000000
*  s-type ANO's (max 8 functions can be used)
   21
5048010. 755918.1 172026.2 48724.57 15894.89 5737.468 2237.051 927.0302
403.3461 182.4282 84.58917 38.42293 18.46879 8.868190 3.918870 1.839853
0.804663 0.169846 0.079370 0.034700 0.013880
.00000859 -.0000026 .00000098 -.0000002 .00000045 -.0000007 .00000086 -.0000011
.00006676 -.0000204 .00000766 -.0000017 .00000355 -.0000056 .00000627 -.0000090
.00035102 -.0001076 .00004028 -.0000089 .00001809 -.0000290 .00003641 -.0000442
.00148024 -.0004541 .00017022 -.0000375 .00007957 -.0001262 .00013477 -.0002033
.00536128 -.0016512 .00061846 -.0001362 .00027478 -.0004421 .00057704 -.0006615
.01719845 -.0053463 .00200801 -.0004432 .00094963 -.0015017 .00152697 -.0024644
.04912754 -.0156411 .00587968 -.0012948 .00257818 -.0041660 .00571489 -.0061019
.12216703 -.0409988 .01554882 -.0034381 .00748691 -.0117984 .01115038 -.0198733
.24810883 -.0933929 .03580902 -.0079000 .01536155 -.0250661 .03757780 -.0355458
.35826234 -.1704003 .06764847 -.0150693 .03423588 -.0535867 .04129612 -.0966771
.27910233 -.1937400 .08065478 -.0179107 .03032359 -.0523617 .11727594 -.0583330
.06830145 .04354049 -.0189262 .00392193 .00992020 -.0078368 -.1272878 -.0934702
-.0011835 .51950274 -.3154584 .07504682 -.2013734 .31051000 -.0582180 .75915216
.00191625 .50372386 -.4611078 .11324246 -.1830388 .44043500 -1.499582 1.3006597
-.0008845 .09139081 .14489869 -.0439357 -.0217528 -.3962250 3.4924071 -6.124254
.00038171 -.0022736 .73044873 -.2443838 1.0974998 -2.005365 -2.190765 8.0238672
-.0001483 .00220816 .38778553 -.2348542 -.4679771 2.6304708 -.5455901 -5.046032
.00005854 -.0005133 .01622800 .36865540 -1.854982 -.8055990 3.5960644 3.8279533
-.0000537 .00047484 -.0089148 .57243374 1.3222116 -1.120927 -5.237586 -3.839624
.00002661 -.0002348 .00364398 .21592434 .29731170 1.3686309 2.7668854 1.3803078
-.0000071 .00006236 -.0008965 .00028770 .11571621 -.0154283 -.1683986 .13715752
 4
 -305.39483 -37.67074  -4.65409  -0.23576
*  p-type ANO's (max 8 functions can be used)
   15
9148.796 2167.171 703.3857 268.1342 113.0078 50.91339 23.87740 11.48924
5.436884 2.533837 1.135309 0.467891 0.187156 0.074862 0.029945
.00017357 -.0000640 .00001962 -.0000429 .00004465 -.0000495 .00007492
.00152657 -.0005629 .00017312 -.0003784 .00042103 -.0005791 .00072143
.00852129 -.0031692 .00097223 -.0021280 .00221461 -.0024593 .00372753
.03513410 -.0132183 .00407438 -.0089146 .00994005 -.0137421 .01723879
.11025027 -.0428710 .01321023 -.0289804 .03007484 -.0329468 .05160920
.25168061 -.1019674 .03171293 -.0694999 .07851525 -.1129689 .13785585
.38250457 -.1659257 .05192371 -.1156346 .11657619 -.1126527 .24807384
.30893669 -.1141167 .03605129 -.0901824 .15823133 -.3393311 .26394793
.08722897 .18968805 -.0772532 .22442351 -.4693645 1.2317926 -2.464059
.00392062 .48171716 -.1941497 .59429596 -.6653167 -.1771550 3.4121318
.00153919 .40202033 -.1477233 -.1622569 1.2479905 -1.713784 -2.011472
-.0002655 .09551929 .17187531 -1.034043 .06088248 2.0981372 -.0421967
.00019937 -.0015489 .60426626 .15003199 -1.224016 -.9419235 1.5201981
-.0000909 .00258826 .35544105 .61273403 .59511470 -.5823576 -1.985317
.00002837 -.0006906 .02125057 .09486061 .50804733 .95110917 1.1789974
 2
 -32.69900  -3.05979
*  d-type ANO's (max 7 functions can be used)
   10
258.8667 77.49604 29.58972 12.51527 5.624468 2.551303 1.128060 0.475373
0.182128 0.072851
.00095252 -.0009261 .00123665 -.0017787 .00201937 -.0017255
.00817994 -.0079244 .01074816 -.0157175 .02331777 -.0374209
.03730818 -.0366267 .04958935 -.0727320 .08728668 -.0890363
.11328720 -.1130537 .15987740 -.2541176 .43666374 -.8372345
.23147573 -.2326325 .31923224 -.4630912 .33746420 .91659382
.31613597 -.2493503 .17919012 .36602757 -1.392160 .46290674
.31084320 -.0353269 -.4130720 .75610368 .84327465 -1.803471
.24210237 .32694740 -.4749400 -.6047182 .52596860 2.1157706
.12298386 .41969843 .17118431 -.5581049 -1.258603 -1.654463
.03516757 .31817544 .63979396 .78181900 .83751331 .78531829
 1
 -0.45730
*  f-type ANO's (max 6 functions can be used)
    6
14.2156 5.6345 2.2333 0.8852 0.3509 0.1391
.03449541 -.0779649 .15327657 -.3583346 .66710855
.16793185 -.3935911 .64450372 -.5422091 -.4195490
.42354035 -.4564942 -.2641527 1.2117554 -.3167293
.44325993 .31147596 -.6774664 -.9105044 1.0335596
.21579087 .49201071 .56328287 -.0317133 -1.439519
.05136224 .16482549 .34102044 .59642445 1.0790177
 0
*  g-type ANO's (max 4 functions can be used)
    4
8.0399 3.1601 1.2421 0.4882
.06441670 .23374941 -.6226194 -.5345585
.39422643 .43638821 .07673291 .75288227
.54552056 -.1801696 .68610126 -.6639900
.26876227 -.4040997 -.7581233 .36172785
 0
************************************************************************
/Cu.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Cu Copper atom                                                       *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Cu 2S(d10s)  0.000   MCPF    0.250                      *
*              Cu 2S(d10s)  0.005   MCPF    0.250                      *
*              Cu 2D(d9s2)  0.000   MCPF    0.250                      *
*              Cu+ 1S(d10)  0.000   MCPF    0.250                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         29.00000000
*  s-type ANO's (max 8 functions can be used)
   21
9148883. 1369956. 311782.6 88318.80 28815.53 10403.46 4057.791 1682.974
733.7543 333.2677 156.4338 74.69721 33.32262 16.62237 8.208260 3.609400
1.683449 0.733757 0.110207 0.038786 0.015514
.00000446 -.0000014 .00000051 -.0000001 .00000023 -.0000004 .00000057 -.0000004
.00003469 -.0000107 .00000399 -.0000008 .00000168 -.0000029 .00000453 -.0000023
.00018239 -.0000561 .00002101 -.0000045 .00000943 -.0000154 .00002305 -.0000208
.00077001 -.0002370 .00008857 -.0000187 .00003654 -.0000634 .00010178 -.0000403
.00279764 -.0008638 .00032360 -.0000695 .00014823 -.0002388 .00035130 -.0003651
.00905596 -.0028083 .00105019 -.0002203 .00042258 -.0007463 .00122040 -.0003145
.02644076 -.0083298 .00312936 -.0006753 .00146999 -.0023287 .00335444 -.0040766
.06918041 -.0224540 .00843864 -.0017612 .00328324 -.0059489 .00999049 -.0008187
.15647987 -.0545657 .02077023 -.0045222 .01014895 -.0156905 .02190012 -.0327459
.28318803 -.1133921 .04369710 -.0090430 .01588483 -.0304429 .05407196 .01311414
.34834744 -.1851260 .07460186 -.0167018 .04068724 -.0590770 .07563410 -.1783570
.21729716 -.1587381 .06696043 -.0128842 .01192632 -.0416723 .10389402 .21183133
.03723951 .16600910 -.0794426 .01333561 .01022034 .03684613 -.1401680 -.6562555
-.0025807 .56808838 -.3848752 .09790588 -.2916877 .38295335 -.5126665 2.2531713
.00156037 .39505047 -.3724662 .07249738 -.0233203 .36386434 -1.350398 -2.365242
-.0006799 .05193438 .31938583 -.0605655 -.0655306 -.8379095 5.6933879 -.0447763
.00026190 -.0010578 .70435862 -.2971844 1.3229446 -1.332775 -6.489476 2.0200703
-.0000868 .00123941 .27996239 -.1063761 -1.055941 2.3585238 2.9509294 -1.742554
.00001768 -.0001197 .00579101 .79532714 -1.230878 -1.828465 -.3349516 1.8773472
-.0000129 .00008857 -.0026652 .30758247 1.6531394 1.2032456 -.6736226 -3.248054
.00000485 -.0000340 .00095219 .01483550 -.2015516 .04477909 .84894095 2.2829914
 4
 -328.79173 -40.81804  -5.01126  -0.23795
*  p-type ANO's (max 8 functions can be used)
   15
9713.253 2300.889 746.7706 284.6806 119.9999 54.07386 25.37321 12.20962
5.757421 2.673402 1.186835 0.481593 0.192637 0.077055 0.030822
.00017835 -.0000658 .00002261 -.0000470 .00004948 -.0000495 .00008517 -.0001987 -.0007302
.00156858 -.0005782 .00019824 -.0004156 .00048665 -.0005750 .00066685 .00010688 .01199792
.00875434 -.0032566 .00112044 -.0023277 .00245539 -.0024586 .00423607 -.0098429 -.0378740
.03608107 -.0135780 .00466570 -.0097925 .01150309 -.0136626 .01591961 .00266811 .29705011
.11299149 -.0439985 .01521575 -.0316589 .03321540 -.0329894 .05943582 -.1476665 -.6126158
.25664086 -.1041809 .03608110 -.0759931 .09109846 -.1116608 .12028889 .10356637 3.5320896
.38518747 -.1676802 .05925497 -.1244749 .12482896 -.1175665 .32080284 -1.174691 -6.629590
.30288080 -.1071443 .03709927 -.0955157 .19632255 -.3155263 .05813442 2.1301986 6.5710761
.08164476 .20500459 -.0933945 .27896165 -.6786917 1.3818450 -2.249675 -.7761208 -4.595282
.00338807 .48293963 -.2290024 .62767588 -.4986374 -.7132927 3.4652132 -1.559746 2.7024379
.00157696 .39022329 -.1232369 -.3261519 1.4798113 -1.109036 -2.381532 2.9462025 -1.401881
-.0002208 .09437742 .23118244 -1.000990 -.4634203 1.9212999 .45280515 -3.377708 .71170212
.00021195 -.0015448 .60241087 .33267140 -.9305540 -1.200003 1.1267670 3.3276109 -.3931350
-.0000895 .00264387 .30652419 .54404043 .69217014 -.3179660 -1.812136 -2.617140 .20357363
.00002842 -.0007274 .01307756 .05542395 .36845722 .93548985 1.1659415 1.2041812 -.0704246
 2
 -35.61699  -3.32415
*  d-type ANO's (max 7 functions can be used)
   10
249.3497 74.63837 28.37641 11.94893 5.317646 2.364417 1.012386 0.406773
0.147331 0.058932
.00126396 -.0015531 .00186923 -.0023354 .00250414 -.0057025 .00930261 -.0373750
.01063885 -.0131130 .01612505 -.0229071 .03579454 -.0349112 -.0067535 .10324355
.04720950 -.0589550 .07240919 -.0939470 .11182291 -.2494571 .38333144 -1.833120
.13793658 -.1778206 .23628626 -.3767594 .69073690 -.9131010 .17245148 2.9776203
.26266752 -.3271681 .38296124 -.3271353 -.4708926 2.1426159 -1.302479 -2.818200
.33241634 -.2409974 -.1679375 .95009693 -.9338754 -1.988746 2.0728802 2.0198438
.30779901 .18960651 -.6824603 -.0464879 1.6653446 .90197359 -2.255809 -1.234698
.21664096 .50340449 .08869927 -.8856022 -1.121440 .19401292 2.0769921 .69506435
.08407717 .30703593 .60278641 .54282853 .03505111 -.9173050 -1.849904 -.4017728
.00504377 .03253971 .14438102 .32722396 .52780363 .85028700 1.1691264 .19290830
 1
 -0.49074
*  f-type ANO's (max 6 functions can be used)
    6
15.4333 6.1172 2.4246 0.9610 0.3809 0.1510
.03901817 -.0843767 .16168310 -.3855035 .77156950 -1.091683
.18754340 -.4143733 .63482614 -.5020200 -.6094222 1.5665036
.44621247 -.4172357 -.3107576 1.2054355 -.1162023 -1.532486
.42647410 .35876802 -.6318876 -.9452050 .87171529 1.3863123
.19155912 .47774575 .56734018 .01430769 -1.333118 -1.150616
.04165182 .15423758 .35009788 .57235196 1.0308811 .65774709
 0
*  g-type ANO's (max 4 functions can be used)
    4
8.7286 3.4308 1.3485 0.5300
.06945941 -.3791541 .74921737 -.9508429
.43698748 -.5966263 -.2169881 1.3838049
.54147510 .36137813 -.6713561 -1.278381
.21743974 .51267837 .87570242 .73274226
 0
************************************************************************
/Zn.ano-l.Pou.21s15p10d6f4g.8s7p6d5f4g.
R. Pou-Amerigo, M. Merchan, P.-O. Widmark and B.O. Roos
Theor. Chim. Acta 92, 149 (1995)
************************************************************************
* Zn Zinc atom                                                         *
* Basic primitive: 20s12p9d from                                       *
*                  H. Partridge, J. Chem. Phys., 90, 1043 (1989)       *
* Augmented: 1s even-tempered continuation with beta=0.4               *
*            3p even-tempered continuation with beta=0.4               *
*            1d even-tempered continuation with beta=0.4               *
*            6f 5 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*            4g 3 optimized with respect to MCPF energy, 1 diffuse     *
*               added as an even-tempered continuation.                *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Zn 1S(d10s2) 0.000   MCPF    0.333                      *
*              Zn 1S(d10s2) 0.020   MCPF    0.333                      *
*              Zn+ 1S(d10s) 0.000   MCPF    0.333                      *
*                                                                      *
* Contraction range: 5s3p2d   - 6s5p4d3f2g for SCF                     *
*                    5s4p3d2f - 8s7p6d5f4g for correlation             *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
         30.00000000
*  s-type ANO's (max 8 functions can be used)
   21
5820021. 871523.4 198335.0 56176.31 18325.82 6614.955 2579.199 1068.849
465.1045 210.4130 97.61629 44.38020 21.42308 10.30891 4.553645 2.132821
0.929697 0.192147 0.087595 0.037702 0.015081
.00000855 -.0000026 .00000100 -.0000002 .00000034 -.0000007 .00000085 -.0000011
.00006647 -.0000205 .00000775 -.0000017 .00000267 -.0000059 .00000622 -.0000087
.00034950 -.0001080 .00004076 -.0000091 .00001374 -.0000301 .00003546 -.0000441
.00147383 -.0004559 .00017228 -.0000386 .00005977 -.0001330 .00013451 -.0001963
.00533833 -.0016578 .00062593 -.0001399 .00020945 -.0004566 .00055909 -.0006671
.01712708 -.0053685 .00203291 -.0004559 .00071124 -.0015896 .00153646 -.0023574
.04894085 -.0157124 .00595456 -.0013309 .00197453 -.0042814 .00550532 -.0062426
.12179340 -.0412257 .01576693 -.0035427 .00559086 -.0125846 .01138318 -.0187991
.24765887 -.0940641 .03637539 -.0081430 .01189243 -.0255662 .03591618 -.0374100
.35824324 -.1719964 .06892730 -.0156132 .02539154 -.0582753 .04414834 -.0893121
.27981702 -.1958500 .08237327 -.0185358 .02475171 -.0503483 .10815451 -.0733922
.06857579 .04532437 -.0200931 .00413203 .00312857 -.0200286 -.1056115 -.0559832
-.0013127 .52445222 -.3253008 .07898844 -.1455831 .36143707 -.1189922 .69639944
.00191627 .50060099 -.4602086 .11413160 -.1487271 .36964339 -1.305577 1.2777872
-.0008791 .08947690 .16339078 -.0486767 .03235682 -.2753528 3.0303774 -5.795351
.00037780 -.0021743 .72999364 -.2515387 .66517083 -2.098706 -1.566207 7.3501895
-.0001433 .00213747 .37667470 -.2337560 -.0966651 2.4645301 -.9562031 -4.353621
.00005411 -.0004691 .01508169 .43801715 -1.657513 -.1095107 3.6013858 2.5356755
-.0000491 .00043030 -.0082240 .55217385 .75108879 -1.761288 -4.882965 -1.742652
.00002471 -.0002165 .00344838 .16985732 .73491842 1.5307360 2.3698012 -.3852316
-.0000067 .00005905 -.0008762 .00249733 .07323193 -.0774783 -.0340590 .89112169
 4
 -353.30398 -44.36188  -5.63777  -0.29249
*  p-type ANO's (max 8 functions can be used)
   15
10684.58 2530.903 821.4820 313.2522 132.1094 59.58751 28.00399 13.50425
6.401881 2.985769 1.336902 0.549961 0.219984 0.087994 0.035198
.00017142 -.0000641 .00001678 -.0000360 .00004200 -.0000534 .00007282 -.0001845 -.0006845
.00150872 -.0005638 .00014822 -.0003183 .00037878 -.0005555 .00073032 -.0000545 .01166625
.00843682 -.0031804 .00083377 -.0017874 .00208761 -.0026578 .00363325 -.0091719 -.0352191
.03489609 -.0133103 .00350653 -.0075341 .00897607 -.0132177 .01751552 -.0012999 .29014919
.10993586 -.0433634 .01141348 -.0244969 .02862580 -.0362165 .05048068 -.1376917 -.5633858
.25205643 -.1037319 .02756400 -.0593045 .07089196 -.1072132 .14163669 .05776470 3.4698160
.38327840 -.1690002 .04514618 -.0983075 .11494808 -.1368465 .23802269 -1.058691 -6.634266
.30782595 -.1128672 .03039094 -.0757965 .11746305 -.2815020 .29538670 1.7007400 6.6839596
.08651147 .19638977 -.0664651 .18815812 -.3365914 1.0153917 -2.389161 .16385719 -4.754451
.00408215 .48297949 -.1615315 .46903915 -.6406425 .25916244 2.9777104 -2.717707 2.8367089
.00158570 .39676171 -.1364279 -.0399937 .74529538 -1.959082 -1.238987 3.8343505 -1.491141
-.0002323 .09411042 .11657871 -.8182209 .70157209 1.6931751 -.8640304 -3.752205 .75273604
.00019582 -.0015306 .54683596 -.2206737 -1.150284 -.0494415 2.1021802 3.2294991 -.4041951
-.0000878 .00254793 .41490791 .53820718 -.0568782 -1.235186 -2.151065 -2.274995 .20415076
.00002741 -.0006797 .07954381 .36284882 .84283006 1.0061185 1.0853729 .95568271 -.0689526
 2
 -38.92494  -3.83931
*  d-type ANO's (max 7 functions can be used)
   10
305.0115 91.40003 34.95829 14.83697 6.680748 3.029026 1.334839 0.558608
0.211743 0.084697
.00102503 -.0013860 .00152391 -.0017946 .00178499 -.0018256 .00657889 -.0409560
.00884669 -.0120163 .01363618 -.0175296 .02611879 -.0348588 .02260621 .14797988
.04068306 -.0559640 .06257503 -.0760590 .08325371 -.0937397 .28639078 -1.960252
.12323994 -.1760541 .21698562 -.3077546 .52970352 -.8368854 .95344745 3.0842168
.24793304 -.3491389 .40159133 -.4047826 -.0462489 1.1945554 -2.651664 -2.860555
.33086676 -.2730933 -.1695897 .86315706 -1.227310 -.1675734 3.2789231 2.0088005
.31736352 .21104719 -.7039918 .12409936 1.4455574 -1.145608 -2.838224 -1.182839
.22301484 .51804313 .13084194 -.9362263 -.4462594 1.7990238 1.9779178 .61175973
.08092209 .26108135 .59401254 .39627951 -.7216395 -1.788772 -1.216738 -.2927223
.00354324 .02024492 .18018634 .51834504 .92500468 1.0694533 .54931332 .11079499
 1
 -0.78256
*  f-type ANO's (max 6 functions can be used)
    6
16.5744 6.5695 2.6039 1.0321 .4091 .1621
.04557151 -.0941222 .18733416 -.4221838 .74333209 -1.092562
.21536031 -.4366455 .65450531 -.3961770 -.6234492 1.5736213
.46964768 -.3740533 -.4433802 1.1729704 -.0433905 -1.533064
.40406899 .42861552 -.5452492 -1.076983 .77437899 1.3715398
.16303648 .47241447 .66776628 .21013259 -1.288309 -1.134133
.02361615 .09871225 .24004604 .51814434 1.0910173 .66540201
 0
*  g-type ANO's (max 4 functions can be used)
    4
9.3740 3.6844 1.4482 .5692
-.0925447 .42041748 -.7581396 .92394269
-.4764832 .55152456 .30277636 -1.372796
-.5052273 -.4297044 .60463461 1.3044875
-.1957453 -.4738866 -.8773074 -.7621937
 0
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