************************************************************************
* 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/>.                        *
************************************************************************
#Hamiltonian RH_
#Nucleus PN_
#Contraction ANO
#AllElectron YES
************************************************************************
* X Dummy atom                                                         *
************************************************************************
/X.ano-rcc..0s.0s.
Dummy Basis Set
for dummy element
Options
OrbitalEnergies
EndOptions
 0.0 0
0 0
0
/H.ano-rcc.Widmark.8s4p3d1f.6s4p3d1f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* H Hydrogen atom                                                      *
* NOTE: Identical to ANO-L                                             *
* Basic primitive: Duijneveldt 7s                                      *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            4p even-tempered 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 even-tempered 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           *
*            1f added to reach QZ quality (030607)                     *
*                                                                      *
* 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
    1.00   3
*  s-type ANO's, max 6 functions can be used
    8   6
188.61445 28.276596 6.4248300 1.8150410 .59106300 .21214900 .07989100
.02796200
.00096385 -.0013119 .00242240 -.0115701 .01478099 -.0212892
.00749196 -.0103451 .02033817 -.0837154 .09403187 -.1095596
.03759541 -.0504953 .08963935 -.4451663 .53618016 -1.481826
.14339498 -.2073855 .44229071 -1.146271 -.6089639 3.0272963
.34863630 -.4350885 .57571439 2.5031871 -1.114889 -3.763086
.43829736 -.0247297 -.9802890 -1.582849 3.4820812 3.6574131
.16510661 .32252599 -.6721538 .03096569 -3.762539 -2.501237
.02102287 .70727538 1.1417685 .30862864 1.6766932 .89405394
  1
  -0.5000
*  p-type ANO's, max 4 functions can be used
    4   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   3
1.8190000 .72760000 .29104000
.27051341 -.7938035 1.3082770
.55101250 -.0914252 -2.021059
.33108664 .86200334 1.2498888
  0
*  f-type ANO's, max 1 function can be used
   1   1
0.970109
1.0
  0
************************************************************************
/He.ano-rcc.Widmark.9s4p3d2f.7s4p3d2f.
P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos
Theor. Chim. Acta 77, 291 (1990)
************************************************************************
* He Helium atom                                                       *
* NOTE: Identical to ANO-L                                             *
* Basic primitive: Duijneveldt 8s                                      *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            4p even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy of He and the fourth added as an       *
*               additional diffuse.                                    *
*            3d even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy of He and the third added as an        *
*               additional diffuse.                                    *
*            2f added to reach QZ quality (030607)                     *
*                                                                      *
* Contraction: State Field Method Weight                               *
*              He    0.000  SDCI  1.000                                *
*              He    0.100  SDCI  1.000                                *
*                                                                      *
* Contraction range: 2s1p   - 3s2p1d for SCF                           *
*                    3s2p1d - max for correlated wavefunctions         *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
    2.00   3
*  s-type ANO's, max 7 functions can be used
    9   7
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
  -0.9180
*  p-type ANO's, max 4 functions can be used
    4   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
3.4000000 1.3600000 .54400000
.28055213 -.9514716 1.1961949
.56558317 .18505878 -2.010602
.30332967 .69874000 1.3544902
  0
*  f-type ANO's, max 2 functions can be used
    2   2
1.813333  0.725333
1.0000000 0.0000000
0.0000000 1.0000000
  0
************************************************************************
/Li.ano-rcc.Roos.14s9p4d3f1g.8s7p4d2f1g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Li Lithium atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 2s or 2p orbitals. 1s correlated in CASPT2              *
* 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 even-tempered with scale factor 0.35, 3 optimized for  *
*               the SDCI energy for Li2 at equilibrium and the         *
*               fourth added as an additional diffuse                  *
*            3f even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for Li2 at equilibrium and the         *
*               third added as an additional diffuse                   *
*            1g added to reach QZ quality (030607)                     *
*                                                                      *
* Contraction: State   Field  Method  Weight                           *
*              Li(2S)  0.000  CASPT2  1/6                              *
*              Li(2P)  0.000  CASPT2  1/6                              *
*              Li+     0.000  CASPT2  1/6                              *
*              Li2     0.000  CASPT2  1/2                              *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d2f1g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Li,2S)  IP     2P                            *
* DZ: 4s3p        -7.4333578865  5.352  1.846                          *
* DZP:4s3p1d      -7.4333578865  5.352  1.840                          *
* TZP:5s4p2d1f    -7.4333709261  5.362  1.844                          *
* QZP:6s5p3d2f    -7.4333745175  5.375  1.849                          *
* large:8s7p4d2f  -7.4333839871  5.381  1.850                          *
* Primitive:      -7.4333844949  5.381  1.850                          *
* Expt.                          5.390  1.845                          *
*                                                                      *
* The Li dimer: CASPT2 results with 2s,2p active (2el/8 orb) with      *
* and without counterpoise correction (CP).  Contraction: 5s4p2d       *
* 1s correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)        2.694       2.694       2.677       2.681    2.673      *
* D0(ev)       0.996       0.996       1.017       1.006    1.046      *
* we(cm-1)       348         348         352         351      351      *
* Comment: the primitive basis set gives D0=1.024 eV.                  *
************************************************************************
Options
OrbitalEnergies
EndOptions
    3.00   4
*  s-type ANO's, max 8 functions can be used
   14   8
 9497.9344 1416.8112 321.45994 91.124163 29.999891 11.017631 4.3728010 1.8312560
 .80226100 .36264800 .11399500 .05123700 .02246800 .00786000
  0.00009669 -0.00001245  0.00011649 -0.00010463  0.00018111 -0.00007921  0.00041212 -0.00030282
  0.00060871 -0.00007839  0.00074119 -0.00067059  0.00115621 -0.00040184  0.00153993 -0.00010821
  0.00310152 -0.00040071  0.00377577 -0.00339550  0.00614057 -0.00311184  0.01736654 -0.01796344
  0.01266905 -0.00164525  0.01649026 -0.01530456  0.03156566 -0.01269411  0.04033693 -0.03355851
  0.04248013 -0.00563460  0.06519880 -0.06329655  0.20190397 -0.13792511  0.67970224 -1.31291580
  0.11501833 -0.01590781  0.25174747 -0.26466317  0.87900743 -0.48439714  0.50741277  1.79208540
  0.23986501 -0.03612582  0.48233784 -0.44973791 -0.39456798  0.49453728 -2.78407164  0.46208290
  0.35843001 -0.06459928  0.01800445  0.15356532 -1.42596207  0.74688490  2.36141386 -4.24788632
  0.30485278 -0.10083218 -0.43770288  0.71922537  0.69601370 -1.00307295  0.96131261  6.59391203
  0.08824262 -0.09757614 -0.15969486  0.38378890  0.77689417 -0.59897657 -2.81035443 -4.97139570
 -0.00084459  0.23012159 -0.69319480 -1.39698120  0.08042488  2.95075299  2.23926803  1.99865736
 -0.00794396  0.61023898  0.16003114 -0.06008417 -1.08720717 -3.03164310 -0.88012146  0.09345883
 -0.00376442  0.28494061  0.59222157  0.92527450  0.47645965  0.31312423 -0.43172110 -1.21940644
 -0.00008869  0.00402690  0.04582992  0.08246597  0.31597909  1.00839030  0.44949465  0.71451366
  2
     -2.4778     -0.1964
*  p-type ANO's, max 7 functions can be used
    9   7
 13.119504 3.0774242 1.0988005 .43577840 .18024320 .07613330 .03254650 .01401820
 .00490640
  0.00152494 -0.07215630  0.11984382 -0.30915372  0.61481154 -0.89636830  0.62390850
  0.00831483 -0.35895425  0.55560784 -0.59709533  0.16279677  1.23296100 -1.58885383
  0.01933203 -0.21512925  0.22513006  0.60549446 -1.17473908 -0.60962212  2.90735618
  0.04934293 -0.07684631  0.04223077  0.42018461  0.75127063 -0.96853951 -3.50028560
  0.16235540 -0.35543491 -0.43280159  0.30745194  0.78121340  1.74142530  2.58157812
  0.38475054 -0.33919977 -0.46827384 -1.01441727 -1.06287704 -0.96658827 -0.75711514
  0.43361004  0.54935331  0.47817999  0.24541971 -0.02327225 -0.29340478 -0.65178013
  0.12870059  0.27666889  0.28103800  0.35445602  0.52014920  0.56799318  0.68777057
 -0.00101852 -0.00079257 -0.00172901 -0.00138276 -0.01258345 -0.00276772  0.01556172
  0
*  d-type ANO's, max 4 functions can be used
    4   4
 .45000000 .15750000 .05512500 .01929380
  0.02689650 -0.30894060  1.21084238 -0.61203586
  0.48518571 -0.72129525 -0.97061607  1.32917609
  0.57737347  0.60437777  0.08356677 -1.66098453
  0.05653272  0.41152708  0.45575561  1.24765300
  0
*  f-type ANO's, max 2 functions can be used
    3   2
 .24000000 .09600000 .03840000
  0.36815571 -0.99722204
  0.56209071  0.42999173
  0.25828445  0.52415912
  0
*  g-type ANO's, max 1 function can be used
    1   1
0.128000
  1.00000000
  0
************************************************************************
/Be.ano-rcc.Roos.14s9p5d2f1g.9s8p5d2f1g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Be Beryllium atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 2s and 2p orbitals. 1s correlated in CASPT2             *
* 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 two for 1s correlation and two for 2s                  *
*               CASPT2 optimized.                                      *
*            2f one for 1s and one for 2s exp. (4/3) times basic 3d    *
*            1g added to reach QZ quality (030607)                     *
*                                                                      *
*Note: the second and fourth d correlates the 1s, as the second f.     *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Be(1S,s2)  0.000  CASPT2  1/6                           *
*              Be(3P,sp)  0.000  CASPT2  1/6                           *
*              Be+(2S,s)  0.000  CASPT2  1/6                           *
*              Be2        0.000  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 2s1p - 9s8p4d2f1g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Be,1S)    IP     3P                          *
* DZ: 3s2p        -14.6209994885  9.272  2.885                         *
* DZP:4s2p2d      -14.6357167727  9.254  2.772                         *
* TZP:5s3p3d      -14.6566319347  9.279  2.753                         *
* QZ2P:6s4p4d2f   -14.6619553737  9.295  2.746                         *
* large:8s7p4d2f  -14.6640801670  9.300  2.748                         *
* Primitive:      -14.6642743199  9.300  2.750                         *
* Expt.                           9.320  2.725                         *
*                                                                      *
* The Be dimer: CASPT2 results with 2s,2p,3s,3p active (4/16) with     *
* and without counterpoise correction (CP).  Primitive basis set.      *
* 1s correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)     not bound   not bound       2.483       2.484    2.47      *
* De(eV)                                0.071       0.070   0.117      *
* D0(eV)                                0.057       0.056              *
* deltaG(1/2)(cm-1)(cm-1)               180.8       179.9   223.8      *
* Comment: A very difficult case. 2s,2p active gives only a VdW        *
* minimum with De=0.0091 eV and Re=4.306 A!  The fifth d function      *
* changes the De from 0.064 to  0.070 eV.                              *
************************************************************************
Options
OrbitalEnergies
EndOptions
    4.00   4
*  s-type ANO's, max 9 functions can be used
   14   9
22628.599 3372.3181 760.35040 211.74048 67.223468 23.372177 8.7213730
3.4680910 1.4521440 .60861500 .25768600 .10417600 .04242700 .01484900
  0.00008444 -0.00001587  0.00003160 -0.00012978  0.00009804 -0.00017686  0.00012295 -0.00022301  0.00038693
  0.00046015 -0.00008657  0.00017452 -0.00072750  0.00059420 -0.00095478  0.00035241 -0.00021452 -0.00037923
  0.00228539 -0.00043022  0.00085374 -0.00350565  0.00254862 -0.00504525  0.00458229 -0.00985741  0.02010826
  0.00964813 -0.00182508  0.00377882 -0.01640921  0.01511095 -0.02537772  0.00858380 -0.00383011 -0.01518465
  0.03494470 -0.00668275  0.01436172 -0.06772717  0.07127256 -0.18240703  0.18928514 -0.44996743  1.00490015
  0.10610999 -0.02095120  0.05557240 -0.32791686  0.45884604 -0.97031552  0.48144911 -0.53959884 -0.66545458
  0.24582404 -0.05200309  0.13397689 -0.71017644  0.15387358  0.80201934 -1.13953698  2.34663595 -1.92277035
  0.38624288 -0.09849177  0.12439952  0.15781034 -0.84042244  1.48959411  0.24986531 -2.47423071  5.39104867
  0.31055261 -0.13558007  0.09501463  0.92046849 -0.60877499 -2.31223388  1.82701480  0.01556079 -7.89029856
  0.06415934 -0.06429876  0.03329499  0.36199629  1.53167690  0.14950525 -3.13628983  3.39399690  8.40535631
 -0.00226505  0.31254150 -1.24774132 -0.72671750  0.66812291  2.34695189  2.19287106 -5.32802544 -7.01309731
 -0.00052175  0.62704686  0.03793688 -0.33712904 -2.67568620 -2.72263975  0.32402809  5.35914220  4.76809036
 -0.00087575  0.21102315  1.12092557  0.57503012  1.72577907  1.15876966 -2.23077528 -3.86440377 -2.52662196
  0.00012422 -0.00410467 -0.04224783 -0.02503693 -0.04993087  0.12631330  1.77719015  1.57821079  0.76582082
  2
     -4.7332     -0.3093
*  p-type ANO's, max 8 functions can be used
    9    8
33.710184 8.0576495 2.8364714 1.0999657 .44339640 .18222640 .07572410
.03168540 .01108990
  0.00106996 -0.01659600  0.06486615 -0.15278219  0.32068662 -0.60161911  0.84004518 -0.72162869
  0.00682855 -0.11997114  0.46611617 -0.66442783  0.66802621  0.02463304 -1.17533885  1.54593171
  0.02119065 -0.13109623  0.48921216  0.18948013 -1.18194200  1.24553374  0.95450975 -2.62483394
  0.05843696  0.01071632  0.13742016  0.72129469  0.08498907 -2.18499976  0.12867443  3.50109134
  0.20209208 -0.23313044 -0.15589990  0.34574574  1.32129096  1.62852277 -1.65345035 -3.87763450
  0.45829531 -0.71311383 -0.40942975 -0.80857242 -0.92948773  0.07851732  2.85695156  3.68535327
  0.36912396  0.64725055  0.17546203 -0.03580615 -0.45895951 -1.49882579 -3.09948334 -2.94072998
  0.06611471  0.57856386  0.22184080  0.37355081  0.81880234  1.43889827  2.07238735  1.67784174
  0.00140516 -0.01712802 -0.00729189 -0.04164929 -0.18058287 -0.43311385 -0.63024840 -0.49202178
  0
*  d-type ANO's, max 5 functions can be used
    5    5
16.81852 4.822230 0.601299 0.158449 0.063379
  0.00066842 -0.26318854  0.28484707 -1.11567551 0.0
  0.01249523 -0.75493828  0.22573362  0.91540481 0.0
  0.20269417 -0.28369196 -1.07285813 -0.32440035 0.0
  0.88523181  0.24471392  0.66883345  0.15688740 0.0
  0.00000000  0.00000000  0.00000000  0.00000000 1.0
  0
*  f-type ANO's, max 2 functions can be used
    2    2
12.0076090 .4115559
  0.00635664 -1.00002809
  0.99991733  0.01618452
  0
*  g-type ANO's, max 1 functions can be used
    1    1
0.514444
1.0
  0
************************************************************************
/B.ano-rcc.Roos.14s9p5d3f2g.9s8p5d3f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* B Boron atom                                                         *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s added with exponent 0.35x lowest exponent              *
*            1p added with exponent 0.35x lowest exponent              *
*            5d optimized for core and valence correlation (2+3)       *
*            3f 4/3 times the valence 3d (none for core).              *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Active space 2s and 2p orbitals. 1s correlated in CASPT2             *
* Contraction: State      Field  Method  Weight                        *
*              B(2P,s2p)  0.000  CASPT2  1/6                           *
*              B(4P,sp2)  0.000  CASPT2  1/6                           *
*              B+(1S,s2)  0.000  CASPT2  1/6                           *
*              B2         0.000  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 2s1p - 9s8p5d3f2g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(B,2P)     IP     4P                          *
* MB: 2s1p        -24.5640318629  7.559  2.933                         *
* DZP: 3s2p1d     -24.5945773447  7.912  3.411                         *
* TZP:4s3p2d1f    -24.6222617666  8.038  3.490                         *
* QZP:5s4p3d2f    -24.6382868533  8.080  3.532                         *
* large:9s9p5d3f  -24.6473134719  8.098  3.553                         *
* Primitive:      -24.6474731395  8.102  3.564                         *
* Expt.                           8.296  3.571                         *
*                                                                      *
* The B dimer: CASPT2 results with 2s,2p active (6/8) with             *
* and without counterpoise correction (CP).  9s9p5d3f basis set.       *
* 1s correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)       1.614      1.614      1.594      1.595        1.590      *
* De(eV)      2.657      2.657      2.807      2.793                   *
* D0(eV)      2.594      2.594      2.742      2.728       2.95+-0.60  *
* omega_e(cm-1)(cm-1)                1042       1040         1051      *
* Comment: Calculations with also 3p active (6/14) give                *
* D0=2.738 eV and Re=1.594 A!                                          *
************************************************************************
Options
OrbitalEnergies
EndOptions
    5.00   4
*  s-type ANO's (at most 9 functions can be used
   14   9
33360.217 4972.0952 1125.6417 316.49136 102.00726
36.295873 13.971410 5.7411560 2.4942680 1.1142020
.42154900 .16963300 .06853500 .02398700
  0.00010397 -0.00002030  0.00002162 -0.00012822  0.00012081 -0.00009261  0.00018175 -0.00024309  0.00057577
  0.00052544 -0.00010257  0.00010875 -0.00065402  0.00063922 -0.00051179  0.00087804 -0.00090973  0.00094188
  0.00250906 -0.00049113  0.00052779 -0.00312618  0.00286450 -0.00221058  0.00475520 -0.00739338  0.02229719
  0.01031888 -0.00202657  0.00217757 -0.01364387  0.01372166 -0.01299306  0.02150770 -0.02255121  0.01609038
  0.03636633 -0.00726101  0.00833033 -0.05634840  0.05273726 -0.06957759  0.15708772 -0.29520332  0.98711804
  0.10646080 -0.02197722  0.02794741 -0.24321302  0.25875575 -0.44701869  0.74607867 -0.92371406 -0.16530012
  0.24039999 -0.05408428  0.07479905 -0.54441825  0.44797062 -0.22458534 -0.45636494  1.77394952 -3.31037437
  0.37485812 -0.10224026  0.11371168  0.01272373 -0.14408989  0.91194903 -1.50064853  0.41611616  7.07874936
  0.31000670 -0.14235952  0.20113127  0.40117541 -1.15048644  0.96315017  1.72778012 -4.39504603 -8.55833843
  0.07922456 -0.04658690 -0.01036692  0.69616765  0.24105180 -2.77559376  0.61909878  6.29741813  6.71082495
 -0.00494759  0.37994029 -1.21169258  0.11040689  2.02086956  1.72609929 -3.24717794 -5.98332813 -4.18637478
 -0.00773712  0.58904636  0.05125891 -1.40250880 -2.39303388  0.71425453  4.53174871  4.96438070  2.64209684
 -0.00150108  0.17490751  1.08448341  0.76625560  0.47956621 -2.15072483 -3.71067536 -2.95958229 -1.25510341
 -0.00013333 -0.00114203  0.02776711  0.27185771  0.72990734  1.41026797  1.57677011  0.99063300  0.33394136
  2
     -7.6963     -0.4945
*  p-type ANO's (at most 8 functions can be used
    9   8
55.000000 13.366101 4.1353940 1.4812560 .60213600
.25563600 .11115100 .04764800 .01667700
  0.00122980 -0.00324382  0.03458431 -0.06011407  0.12787751 -0.30910002  0.52401228 -1.10598863
  0.00882738 -0.02658910  0.29668796 -0.45981858  0.61927538 -0.64591018  0.00921837  1.56721231
  0.03843340 -0.06970870  0.43269708 -0.40944735 -0.24967826  1.40893622 -1.15276901 -1.82575653
  0.11500318 -0.13763413  0.31851440  0.44597889 -1.17233316 -0.98348023  2.63637865  1.91252924
  0.27336740 -0.58580794  0.02746970  0.81879899  1.43690812 -0.54895059 -3.72895256 -1.64969256
  0.40619721 -0.17970942 -0.84449967 -1.11434397 -0.05714245  2.06849927  3.73812987  0.97380733
  0.30149679  0.70518372  0.22924401 -0.12773300 -1.23628362 -2.28335724 -2.53118113 -0.11970326
  0.07684809  0.32834235  0.40745768  0.67290827  0.95401125  1.06840411  0.76309806 -0.47092557
 -0.00000817  0.00585674  0.02525220  0.04989968  0.08448979  0.11732823  0.26302452  0.47502543
  1
     -0.3109
*  d-type ANO's (at most 5 functions can be used
    5   5
20.272389 8.108955 0.985370 0.394148 0.1576592
  0.00125052 -0.00241809  0.09181573 -0.39520330  1.35871591
 -0.00804066  0.05087006  0.50857647 -0.51893805 -1.26028705
 -0.17108754  0.69438282  0.92436173  1.00511836  0.47205407
 -0.53238180  0.33458370 -1.51937522 -1.26591939 -0.44649938
 -0.43737992 -0.91706504  0.93971102  0.68823130  0.20568327
  0
*  f-type ANO's (at most 3 functions can be used
    3   3
1.313827 0.525530 0.210212
  0.09115548 -0.45199209  1.30397585
  0.64959020 -0.60383519 -1.51507389
  0.39505919  1.01856482  0.84818448
  0
*  g-type ANO's (at most 2 functions can be used
    2   2
0.656913 0.262765
 1.0 0.0
 0.0 1.0
  0
************************************************************************
/C.ano-rcc.Roos.14s9p4d3f2g.8s8p4d3f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* C Carbon atom                                                        *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered 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 even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              C(3P,s2p2) 0.000  CASPT2  1/4                           *
*              C(5S,sp3)  0.000  CASPT2  1/4                           *
*              C+(2P,s2p) 0.000  CASPT2  1/4                           *
*              C2         0.000  CASPT2  1/4                           *
*                                                                      *
* Contraction range: 2s1p - 8s8p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(C,3P)    IP     5S                          *
* MB: 2s1p        -37.7140326807  10.64  2.945                         *
* DZP:3s2p1d      -37.7737216272  10.91  3.806                         *
* TZP:4s3p2d1f    -37.7872637956  11.03  4.025                         *
* QZP:5s4p3d2f    -37.7900607360  11.05  4.075                         *
* large:8s7p4d3f  -37.7908426648  11.05  4.092                         *
* Primitive:      -37.7908606270  11.05  4.092                         *
* Expt.                           11.26  4.182                         *
*                                                                      *
* The C dimer: CASPT2 results with 2s,2p active (8/8) with             *
* and without counterpoise correction (CP). 8s7p4d3f  basis set.       *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.253      1.253         1.247        1.248     1.243     *
* De(eV)     6.199      6.199         6.397        6.370               *
* D0(eV)     6.085      6.085         6.283        6.256      6.21     *
* omega_e(cm-1) 1843     1843          1849         1847      1855     *
*                                                                      *
* Basis set fixed 20141230 by POW                                      *
*                                                                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
    6.00   4
*  s-type ANO's (max 8 functions can be used)
   14  8
 50557.501 7524.7856 1694.3276 472.82279 151.71075
 53.918746 20.659311 8.3839760 3.5770150 1.5471180
 .61301300 .24606800 .09908700 .03468000
    0.0001128874   -0.0000250742    0.0000161788   -0.0000455357    0.0001059789   -0.0002337223    0.0003415578   -0.0006400206
    0.0005295373   -0.0001175945    0.0000749712   -0.0002046470    0.0005000146   -0.0011546472    0.0015697366   -0.0024479036
    0.0024500383   -0.0005456275    0.0003573467   -0.0010264601    0.0022900300   -0.0048180306    0.0074831115   -0.0159523501
    0.0100539847   -0.0022450771    0.0014349316   -0.0037764440    0.0095150376   -0.0225496690    0.0290165926   -0.0372785972
    0.0354539806   -0.0080434718    0.0055086779   -0.0156602173    0.0330270816   -0.0639828310    0.1056576253   -0.2506200965
    0.1044071086   -0.0244258871    0.0169149690   -0.0398609476    0.1002478805   -0.2286084574    0.2681028330   -0.1791819195
    0.2412894918   -0.0613679118    0.0514166524   -0.1297300876    0.2221842219   -0.2557490777    0.5135966936   -1.5772268037
    0.3834225483   -0.1177767835    0.1137343741   -0.1592692975    0.3220864618   -0.5242019365   -0.1021184467    5.7184285569
    0.3078514393   -0.1550487783    0.2337183944   -0.4821720801    0.2408948842    2.0689771252   -3.0729237930   -8.2164445667
    0.0687244299   -0.0193331686   -0.0718378257    1.0854256553   -2.8745692198   -1.1259055404    5.6454932531    7.1132676158
    0.0002224445    0.3996930678   -1.0490908711    1.0468686972    3.7177783169   -1.5234592048   -6.1962604440   -4.7193061493
    0.0019767489    0.5589420949   -0.0666273399   -2.5679529689   -1.7961600650    3.6308337827    5.4968144267    2.8900008029
    0.0020578594    0.1711195023    1.0119993798    1.0616687974   -0.5562529043   -3.6682141859   -3.5909939703   -1.3932172689
    0.0004182020    0.0074562446    0.1656046386    0.4583312911    0.9636896239    1.7535197766    1.3356713112    0.3911167762
  2
    -11.3276     -0.7053
*  p-type ANO's (max 8 functions can be used)
    9   8
 83.333155 19.557611 6.0803650 2.1793170 .86515000
 .36194400 .15474000 .06542900 .02290000
    0.0013446560   -0.0017715885    0.0037861905   -0.0067096998    0.0160325983   -0.0256777099    0.0011923578   -0.1271056369
    0.0102355550   -0.0145621810    0.0363883533   -0.0438742624    0.0186258711   -0.0576281761    0.0331246853   -1.4204789704
    0.0452006710   -0.0574573357    0.1506435667   -0.3529508598    0.9038907240   -1.3169923219    0.4053865450    1.8981106324
    0.1410756198   -0.2126582848    0.6668914580   -0.8475388374   -0.6624490157    2.7769648377   -1.0231532583   -1.6939507041
    0.3047388085   -0.5271712924    0.1737240264    1.8580484727   -0.9421602177   -3.4573972441    1.7008746894    1.3520106188
    0.3995281011   -0.0929697730   -1.2802244007   -0.9137409185    2.6278069489    3.1734295563   -2.4415135044   -0.9820831024
    0.2719163432    0.6630031669    0.3963864423   -0.7767580357   -2.9682072978   -1.9856313522    3.0465039841    0.6117405307
    0.0585766933    0.3360877793    0.5244641843    0.9862380406    1.5756401971    0.4403392280   -2.8927459674   -0.2806072579
   -0.0001263813    0.0054695244    0.0062295092    0.0139706728   -0.0250513272    0.3974795511    1.7535665865    0.0702228828
  1
     -0.4354
*  d-type ANO's (max 4 functions can be used)
    4   4
 1.9000000 .66500000 .23275000 .08146300
    0.1424518048   -0.4383799723    1.1665506082   -0.6029804689
    0.5591973019   -0.5926781395   -1.1805431636    1.1860981635
    0.4430004380    0.8672435762    0.2758232149   -1.5620697905
    0.0410665370    0.1701714938    0.4452547223    1.3069103936
  0
*  f-type ANO's (max 3 functions can be used)
    3   3
 1.2500000 .50000000 .20000000
    0.3217598929   -0.7955719786    1.0846656765
    0.5894204460    0.0506528708   -1.6528938208
    0.2711660139    0.7726058303    1.1146806966
  0
*  g-type ANO's (max 2 functions can be used)
    2   2
0.625000 0.250000
    0.9627951097   -0.7483859121
    0.0626980518    1.2178361347
  0
************************************************************************
/N.ano-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* N Nitrogen atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered 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 even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Contraction: State       Field  Method  Weight                       *
*              N(4S,s2p3)  0.000  CASPT2  1/4                          *
*              N(2D,s2p3)  0.000  CASPT2  1/4                          *
*              N+(3P,s2p2) 0.000  CASPT2  1/4                          *
*              N2          0.000  CASPT2  1/4                          *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(N,4S)    IP     2D                          *
* MB: 2s1p        -54.4179544469   14.32  3.084                        *
* DZP: 3s2p1d     -54.5151176140   14.29  2.738                        *
* TZP:4s3p2d1f    -54.5357383725   14.38  2.494                        *
* QZP:5s4p3d2f    -54.5406121186   14.40  2.461                        *
* large:8s7p4d3f  -54.5418779370   14.39  2.454                        *
* Primitive:      -54.5419048878   14.39  2.454                        *
* Expt.                            14.54  2.384                        *
*                                                                      *
* The N dimer: CASPT2 results with 2s,2p active (8/8) with             *
* and without counterpoise correction (CP). 8s7p4d3f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.103      1.103         1.102      1.102      1.097      *
* De(eV)     9.236      9.236         9.744      9.709       9.91      *
* D0(eV)     9.09 1     9.091         9.600      9.565       9.76      *
* w_e(cm-1)   2352       2352          2343       2340       2360      *
************************************************************************
Options
OrbitalEnergies
EndOptions
    7.00   4
*  s-type ANO's, max 8 functions can be used
   14  8
74761.715 11123.654 2512.6857 703.77729 225.47879
79.615810 30.237283 12.263622 5.2650860 2.3334710
.90185600 .35833600 .14109300 .04938300
  0.00011826 -0.00002707  0.00001876 -0.00004944  0.00007582 -0.00019845  0.00038509 -0.00071963
  0.00051729 -0.00011837  0.00008118 -0.00020734  0.00032043 -0.00092629  0.00170361 -0.00253501
  0.00226666 -0.00052038  0.00036590 -0.00098676  0.00150488 -0.00355073  0.00724038 -0.01619162
  0.00914529 -0.00210293  0.00144304 -0.00354228  0.00549511 -0.01713801  0.03017310 -0.03433297
  0.03239343 -0.00756820  0.00553184 -0.01480997  0.02246954 -0.04629375  0.09828483 -0.25361838
  0.09770793 -0.02346767  0.01724359 -0.03791568  0.05918803 -0.18520613  0.30235071 -0.15285691
  0.23170368 -0.06042901  0.05279548 -0.12570554  0.18754539 -0.20645116  0.45939279 -1.74822219
  0.37688989 -0.11705491  0.11528813 -0.14562395  0.20818024 -0.60788741  0.38497667  5.96579588
  0.31774207 -0.15553215  0.23525939 -0.47325710  0.68908242  1.37705967 -4.02509451 -8.37442240
  0.08211309 -0.02468935 -0.04896387  0.89687591 -2.95142438  0.54073010  6.08455283  6.88087642
  0.00331209  0.36250545 -1.02321774  1.25975854  2.95584270 -3.28568898 -5.72112852 -4.21773591
  0.00372082  0.55508450 -0.14815866 -2.53303820 -0.63542189  4.68302060  4.57890413  2.50135114
  0.00316542  0.21483769  1.02155754  0.89234315 -1.46054685 -3.92434152 -2.77418964 -1.17693319
  0.00045958  0.00898385  0.17240183  0.54477257  1.30730182  1.70463830  0.99596354  0.32991955
  2
    -15.6340     -0.9454
*  p-type ANO's, max 7 functions can be used
    9    7
126.66657 29.837389 9.3940380 3.4051040 1.3500000
.55769600 .23244900 .09426400 .03299200
  0.00123363 -0.00146623  0.00265721 -0.00480802  0.01143981 -0.02724692  0.01148260
  0.00949341 -0.01182148  0.02785593 -0.04290371  0.01738306 -0.01351039  0.00502035
  0.04293962 -0.04983126  0.10179588 -0.24285598  0.63813118 -1.36800321  0.88044987
  0.13629254 -0.17309042  0.50382639 -0.96689679  0.14922934  2.45337606 -1.84976099
  0.29213625 -0.47323708  0.51531948  1.42757381 -1.94346544 -2.43539844  2.51799697
  0.38878876 -0.20551132 -1.25011385 -0.01174627  3.14534959  1.54058001 -2.92787924
  0.29468014  0.59103798  0.02506035 -1.36761749 -2.80443021 -0.24945376  3.05420923
  0.08012876  0.45117968  0.70769297  1.05460864  1.20770873 -0.77957565 -2.63360399
  0.00054052  0.01367472  0.01393975  0.04493039  0.11723832  0.88417010  1.52744713
  1
     -0.5707
*  d-type ANO's, max 4 functions can be used
    4   4
2.7500000 .96250000 .33687500 .11790600
  0.14730165 -0.44408434  1.13751946 -0.65117982
  0.55021826 -0.59138480 -1.13805664  1.23159374
  0.44525604  0.86513362  0.21203512 -1.57251290
  0.04942869  0.16640483  0.49902803  1.28752711
  0
*  f-type ANO's, max 3 functions can be used
    3   3
1.8000000 .72000000 .28800000
  0.33209008 -0.81770852  1.06490976
  0.56991055  0.08144264 -1.65849607
  0.28683273  0.74971670  1.12632841
  0
*  g-type ANO's, max 2 functions can be used
    2   2
0.9000000 0.3600000
  0.93831502 -0.77885866
  0.10169702  1.21520106
  0
************************************************************************
/O.ano-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* O Oxygen atom                                                        *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered 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 even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              O(3P, s2p4)  0.000  CASPT2  1/5                         *
*              O(1D, s2p4)  0.000  CASPT2  1/5                         *
*              O+(4S, s2p3) 0.000  CASPT2  1/5                         *
*              O-(2P, s2p5) 0.000  CASPT2  1/5                         *
*              O2(3S_g^-)   0.000  CASPT2  1/5                         *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(O,3P)    IP     EA     1D                   *
* MB: 2s1p        -74.8572187934  14.94 -3.771   2.191                 *
* DZP: 3s2p1d     -74.9771645344  12.96  0.550   2.144                 *
* TZP:4s3p2d1f    -75.0170992583  13.28  1.238   2.022                 *
* QZP:5s4p3d2f    -75.0284224539  13.35  1.344   1.997                 *
* large:8s7p4d3f  -75.0322791454  13.36  1.376   1.990                 *
* Primitive:      -75.0323099508  13.36  1.375   1.990                 *
* Expt.                           13.60  1.463   1.956                 *
*                                                                      *
* The O dimer: CASPT2 results with 2s,2p active (8/8) with             *
* and without counterpoise correction (CP). 8s7p4d3f  basis set.       *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.216       1.216       1.211      1.214       1.208      *
* De(eV)     4.105       4.104       5.504      5.433                  *
* D0(eV)     4.009       4.009       5.407      5.336       5.121      *
* w_e(cm-1)   1544        1544        1578       1568        1580      *
************************************************************************
Options
OrbitalEnergies
EndOptions
    8.00   4
*  s-type ANO's, max 8 functions can be used
   14  8
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
  0.00012386 -0.00002815  0.00002616 -0.00005058  0.00005196 -0.00010763  0.00028260 -0.00074282
  0.00051201 -0.00011630  0.00010748 -0.00020024  0.00019612 -0.00052397  0.00129918 -0.00234233
  0.00215291 -0.00049092  0.00045972 -0.00091952  0.00099303 -0.00154004  0.00432159 -0.01591640
  0.00852844 -0.00194616  0.00179555 -0.00320240  0.00297658 -0.00999424  0.02387042 -0.02654546
  0.03018049 -0.00700530  0.00667574 -0.01359974  0.01564071 -0.01742170  0.05255072 -0.25914159
  0.09099702 -0.02167814  0.02053445 -0.03392296  0.03231923 -0.12514010  0.29061324 -0.10283024
  0.21779364 -0.05641213  0.05828602 -0.11685462  0.16012253 -0.05984838  0.20167956 -2.13479838
  0.36862457 -0.11270530  0.12129691 -0.14040275  0.15386867 -0.78330815  1.51837289  6.05081927
  0.33667073 -0.15891197  0.22641475 -0.47546666  0.93886300  0.91900687 -5.38029979 -7.46850493
  0.09657630 -0.03355083 -0.04238700  0.83350096 -3.16442722  1.50335971  6.65712125  5.73131339
  0.00214452  0.35319028 -1.01045538  1.30186138  2.94545392 -4.17166405 -5.49075525 -3.43918753
  0.00119435  0.55341993 -0.15386868 -2.48175844 -0.46724256  5.18802378  3.95898574  1.98094698
  0.00053902  0.23018391  0.99345320  0.81134659 -1.59503813 -4.10387047 -2.26298568 -0.92207192
  0.00021034  0.01127267  0.18587254  0.58210417  1.34403482  1.75198360  0.79637701  0.26077136
  2
    -20.6840     -1.2475
*  p-type ANO's, max 7 functions can be used
    9   7
200.00000 46.533367 14.621809 5.3130640 2.1025250
.85022300 .33759700 .12889200 .04511200
  0.00091730 -0.00087213  0.00129603 -0.00195602  0.00319452 -0.00917182  0.02945525
  0.00737714 -0.00706424  0.01151279 -0.02399585  0.03858703 -0.00978879 -0.02705478
  0.03483515 -0.03330489  0.05159120 -0.09118427  0.17878547 -0.53210575  1.72712535
  0.11443970 -0.11441275  0.20459407 -0.52863388  1.00984499 -0.40505984 -3.00927511
  0.25549664 -0.29901068  0.55019345 -0.38198314 -1.47243471  2.13358472  3.08624913
  0.37225574 -0.31986054 -0.14872038  1.44198816  0.20837011 -3.15879340 -2.41840603
  0.33233149  0.20550900 -0.89690085 -0.67366146  1.29713750  3.04624588  1.57480283
  0.14008479  0.59359268  0.24707597 -0.66496950 -1.71838884 -2.09941359 -0.83583205
  0.02395784  0.28229027  0.64443405  0.82977107  0.97758318  0.87380728  0.29255222
  1
     -0.6362
*  d-type ANO's, max 4 functions can be used
    4   4
3.7500000 1.3125000 .45937500 .16078100
  0.13609758 -0.39151953  0.95199748 -0.92670660
  0.51401475 -0.62262728 -0.67736624  1.53420070
  0.47407125  0.72160073 -0.34608569 -1.61221613
  0.08166905  0.31870103  0.81524547  1.07889990
  0
*  f-type ANO's, max 3 functions can be used
    3   3
2.3500000 .94000000 .37600000
  0.33460642 -0.83677707  1.04919327
  0.56136672  0.10721970 -1.65994322
  0.29572786  0.72955061  1.13721800
  0
*  g-type ANO's, max 2 functions can be used
    2   2
1.175000 0.470000
  0.89524901 -0.82800067
  0.16664235  1.20800920
  0
************************************************************************
/F.ano-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* F Fluorine atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered 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 even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g (1.25*f) added to reach QZ quality (030607)            *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              F(2P, s2p5)  0.000  CASPT2  1/4                         *
*              F+(3P, s2p4) 0.000  CASPT2  1/4                         *
*              F-(1S, s2p6) 0.000  CASPT2  1/4                         *
*              F2(1S_g^+)   0.000  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(F,2P)    IP     EA                          *
* MB: 2s1p        -99.4942202338   19.06 -2.128                        *
* DZP:3s2p1d      -99.6454399295   17.04  2.934                        *
* TZP:4s3p2d1f    -99.7037067484   17.20  3.461                        *
* QZP:5s4p3d2f    -99.7199373221   17.25  3.531                        *
* large:8s7p4d3f  -99.7254545732   17.26  3.541                        *
* Primitive:      -99.7254981887   17.26  3.541                        *
* Expt.                            17.42  3.403                        *
*                                                                      *
* The F dimer: CASPT2 results with 2p active (10/6) with               *
* and without counterpoise correction (CP). 8s7p4d3f  basis set.       *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(A)      1.464      1.464        1.421      1.424       1.412      *
* De(eV)     0.763      0.762        1.670      1.647                  *
* D0(eV)     0.719      0.719        1.615      1.592       1.609      *
* w_e(cm-1)    710        710          893        888         917      *
* With the active space: 2p,3p:Re=1.423, D0=1.536, w_e=884(PT2(with CP)*
************************************************************************
Options
OrbitalEnergies
EndOptions
    9.00   4
*  s-type ANO's, max 8 functions can be used
   14   8
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
  0.00017131 -0.00004045  0.00004172 -0.00006301  0.00006617 -0.00010320  0.00017750 -0.00059997
  0.00071240 -0.00016823  0.00017297 -0.00025175  0.00026697 -0.00055684  0.00085080 -0.00162497
  0.00299048 -0.00070843  0.00073411 -0.00114943  0.00120989 -0.00126393  0.00260509 -0.01426213
  0.01164037 -0.00276800  0.00284436 -0.00396672  0.00428105 -0.01136188  0.01644239 -0.01255255
  0.03968643 -0.00961138  0.01008456 -0.01634092  0.01792704 -0.00980978  0.03111969 -0.26120311
  0.11285461 -0.02833958  0.02965328 -0.03887889  0.04809290 -0.15226301  0.23619775 -0.03827941
  0.24736507 -0.06839344  0.07601056 -0.13055044  0.16945719  0.05193182  0.13901329 -2.64047839
  0.36727027 -0.12373793  0.14026018 -0.13716683  0.27841653 -1.22126216  1.99624933  7.32628267
  0.28962870 -0.15128597  0.22249608 -0.51233729  0.81757871  2.08757567 -6.69407924 -9.03760891
  0.07786682 -0.00909991 -0.12556593  1.03590766 -3.59094689  0.04753766  8.23696124  6.73821812
  0.00456214  0.37162577 -1.04242185  1.09323563  3.90525422 -3.10353003 -6.61895406 -3.77533727
  0.00246888  0.55002144 -0.01107495 -2.50833628 -1.52477685  4.65446349  4.73768097  2.07563034
  0.00110631  0.20923187  0.95746567  0.97987388 -0.84848629 -4.06614919 -2.75625765 -0.94953350
  0.00017397  0.00807464  0.15016317  0.51129614  1.06544322  1.87296212  0.99612961  0.27000259
  2
    -26.4081     -1.5764
*  p-type ANO's, max 7 functions can be used
    9   7
245.33029 56.919005 17.604568 6.2749950 2.4470300
.99506000 .40397300 .15481000 .05418400
  0.00102486 -0.00093260  0.00140994 -0.00211600  0.00387923 -0.01011750  0.02485747
  0.00834429 -0.00775956  0.01295417 -0.02621828  0.03606892 -0.00428705 -0.00773647
  0.04078927 -0.03756068  0.05881693 -0.10394562  0.22791431 -0.61510781  1.62766150
  0.13513706 -0.13463773  0.25051784 -0.60691152  0.96253274 -0.11375381 -2.91617341
  0.27988308 -0.30813422  0.54662793 -0.16987152 -1.68278550  1.79925292  3.16898310
  0.35979664 -0.26347435 -0.25581939  1.41240899  0.64285727 -3.06246971 -2.68199251
  0.30553474  0.20321761 -0.86345988 -0.86131672  0.94550980  3.15147826  1.83700288
  0.13547039  0.58028830  0.30211698 -0.51514357 -1.57873388 -2.22971972 -0.98984983
  0.02804449  0.29714042  0.58738091  0.78054155  0.96697434  0.95101997  0.35253156
  1
     -0.7312
*  d-type ANO's, max 4 functions can be used
    4   4
5.0000000 1.7500000 .61250000 .21437500
  0.13642698 -0.40148331  0.93027929 -0.94428484
  0.51596565 -0.60612100 -0.64349698  1.55460046
  0.47080969  0.70657561 -0.38245866 -1.61161059
  0.08350175  0.32858391  0.83965989  1.05684717
  0
*  f-type ANO's, max 3 functions can be used
    3   3
3.2000000 1.2800000 .51200000
  0.33857971 -0.84534494  1.04101851
  0.58252282  0.14595038 -1.64966839
  0.26261093  0.71812527  1.15251700
  0
*  g-type ANO's, max 2 functions can be used
    2   2
1.600000 0.640000
  0.87585214 -0.84849215
  0.19454712  1.20383027
  0
************************************************************************
/Ne.ano-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Ne Neon atom                                                         *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Basic primitive: Duijneveldt 13s,8p                                  *
* Augmented: 1s with exponent 0.35x lowest exponent                    *
*            1p with exponent 0.35x lowest exponent                    *
*            4d even-tempered 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 even-tempered with scale factor 0.40, 2 optimized for  *
*               the SDCI energy for the ground state atom, and the     *
*               third added as an additional diffuse                   *
*            2g one CASPT2 optimized, split with 0.4 scale factor      *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Ne(1S, s2p6)  0.000  CASPT2  1/3                        *
*              Ne+(2P, s2p5) 0.000  CASPT2  1/3                        *
*              Ne(1S, s2p6)  0.010  CASPT2  1/3                        *
*                                                                      *
* Contraction range: 2s1p - 8s7p4d3f2g                                 *
* Results(eV)                                                          *
* Contraction         CASPT2(Ne,1S)     IP                             *
* MB: 2s1p          -128.6712148563   21.084                           *
* DZP:3s2p1d        -128.8931081825   21.351                           *
* TZP:4s3p2d1f      -128.9549742923   21.495                           *
* QZP:5s4p3d2f1g    -128.9804436907   21.595                           *
* large:8s7p4d3f2g  -128.9863190618   21.614                           *
* Primitive:        -128.9863813348   21.614                           *
* Expt.                               21.59                            *
*                                                                      *
* The Ne dimer: CASPT2 results with 2p,3p active (12/12) with          *
* and without counterpoise correction (CP). 8s7p4d3f  basis set.       *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt+.    *
* Re(A)     not bound  not bound    3.171          3.202      3.16     *
* De(eV)                           0.0028         0.0024               *
* D0(eV)                           0.0015         0.0012    0.0020     *
* G_0(cm-1)                         10.41           9.48      12.3     *
* Or accurate calculations                                             *
************************************************************************
Options
OrbitalEnergies
EndOptions
   10.00   4
*  s-type ANO's, max 8 functions can be used
   14  8
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
  0.00015322 -0.00003648  0.00004569 -0.00005692  0.00006819 -0.00006894  0.00011316 -0.00028968
  0.00063525 -0.00015123  0.00018792 -0.00022221  0.00029606 -0.00042413  0.00052767 -0.00055308
  0.00257498 -0.00061540  0.00077837 -0.00102850  0.00110212 -0.00052862  0.00161734 -0.00805285
  0.01012885 -0.00242556  0.00299067 -0.00330600  0.00499606 -0.00958692  0.01011959  0.00187266
  0.03583421 -0.00874684  0.01122838 -0.01581886  0.01554234  0.00036590  0.02135443 -0.18467603
  0.10552627 -0.02660696  0.03292804 -0.03439102  0.06272354 -0.15729761  0.16740986 -0.04093738
  0.23826277 -0.06624127  0.08984759 -0.14662174  0.12867246  0.11887081  0.15429015 -2.78644344
  0.36925661 -0.12377321  0.15841412 -0.13267448  0.43966048 -1.67244344  1.84624430  7.10861988
  0.30519960 -0.15899506  0.29071314 -0.73357353  0.44147354  3.56573396 -5.96426043 -8.25073847
  0.08372513 -0.00748442 -0.24636240  1.79815339 -3.46778811 -2.48847781  7.30030380  5.91127216
  0.00364154  0.39215991 -1.26632328  0.08805719  4.98077097 -0.30570638 -6.20506632 -3.31136311
  0.00095748  0.55576031  0.46267205 -2.28644966 -3.67015333  2.52993586  5.01163192  1.91720116
  0.00003422  0.18547321  0.81343975  1.60620795  0.96514476 -3.24148598 -3.39010841 -0.95102893
  0.00002585 -0.00018935  0.01028472  0.09042798  0.43907790  1.89737748  1.43547863  0.30585971
  2
    -32.8118     -1.9356
*  p-type ANO's, max 7 functions can be used
    9   7
234.94500 55.077385 17.389549 6.3895370 2.5420820
1.0337640 .41878800 .16462700 .05761900
  0.00167414 -0.00217430  0.00307374 -0.00621142  0.01382805 -0.01988926  0.00630362
  0.01291020 -0.01757085  0.02950225 -0.04625608  0.02054334 -0.06652787 -0.45846675
  0.05821477 -0.07885509  0.12134705 -0.31753858  0.83939612 -1.45345733  0.40910531
  0.17090334 -0.27530087  0.56505013 -0.90000631 -0.45804029  2.95103836 -0.01309771
  0.31469958 -0.46723999  0.19831126  1.67058614 -1.19959891 -3.43915846 -0.53393945
  0.37321923  0.00630716 -1.13704601 -0.50177284  2.60759162  2.98132391  1.20235021
  0.26612246  0.59074771  0.16604676 -0.96430906 -2.64587202 -1.91402358 -1.91962809
  0.07005722  0.33761959  0.68768854  0.94387655  1.34600348  0.67093742  2.28328214
  0.00061498  0.00659937  0.02185580  0.00874739 -0.02304419  0.09565442 -1.65676123
  1
     -0.8497
*  d-type ANO's, max 4 functions can be used
    4   4
6.4200000 2.2470000 .78645000 .27525750
  0.15254935 -0.49823020  1.07672077 -0.71138058
  0.55159503 -0.51843088 -1.07620827  1.31651901
  0.44234198  0.82649788  0.14057079 -1.60185794
  0.04515143  0.17571895  0.58671363  1.24889788
  0
*  f-type ANO's, max 3 functions can be used
    3   3
4.1900000 1.6760000 .67040000
  0.37128454 -0.96483115  0.91881036
  0.60100892  0.41417806 -1.59664804
  0.19851298  0.55951649  1.24919883
  0
*  g-type ANO's, max 2 functions can be used
    2   2
4.908204 1.963281
  0.36415233 -1.16380774
  0.74596669  0.96467045
  0
************************************************************************
/Na.ano-rcc.Roos.17s12p5d4f2g.9s8p5d4f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Na Sodium atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s or 3p orbitals. Only 1s frozen in CASPT2             *
* 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 2.50x highest exponent                   *
*            1f with exponent 2.50x highest exponent                   *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
* Contraction: State   Field  Method  Weight                           *
*              Na(2S)  0.000  CASPT2  1/6                              *
*              Na(2P)  0.000  CASPT2  1/6                              *
*              Na+     0.000  CASPT2  1/6                              *
*              Na2     0.000  CASPT2  1/2                              *
*                                                                      *
* Contraction range: 3s2p - 9s8p5d4f2g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Na,2S)  IP     2P                            *
* DZ: 4s3p       -162.1836487666 4.975  2.001                          *
* DZP:4s3p1d     -162.1845510192 4.977  2.000                          *
* TZP:5s4p2d1f   -162.2648858065 5.059  2.054                          *
* QZP:6s5p3d2f   -162.2934146917 5.097  2.080                          *
* Primitive:     -162.2987649096 5.117  2.094                          *
* Expt.                          5.138  2.103                          *
*                                                                      *
* The Na dimer: CASPT2 results with 3s,3p active (2el/8 orb) with      *
* and without counterpoise correction (CP).  Contraction: 6s6p3d1f     *
* 2s,2p correlated at the CASPT2 level, no level shift, Focktype=G1    *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)    3.177       3.178       3.070       3.105       3.078       *
* D0(ev)   0.700       0.700       0.758       0.717       0.720       *
* we(cm-1)   153         153         159         157         159       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   11.00   4
*  s-type ANO's, max 9 functions can be used
   17   9
 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
 -0.00023376  0.00003606  0.00000860 -0.00006301  0.00004199 -0.00009207  0.00007751 -0.00006827  0.00012025
 -0.00083756  0.00012911  0.00003078 -0.00022326  0.00014619 -0.00029341  0.00026920 -0.00036514  0.00080582
 -0.00223519  0.00034765  0.00008261 -0.00061684  0.00042230 -0.00104823  0.00079324 -0.00016696 -0.00044513
 -0.00719514  0.00111486  0.00026504 -0.00189430  0.00120382 -0.00202215  0.00216876 -0.00472426  0.01202374
 -0.02202837  0.00350829  0.00082544 -0.00625981  0.00434664 -0.01152149  0.00840160  0.00048547 -0.01296834
 -0.06644081  0.01084624  0.00252128 -0.01822933  0.01149186 -0.01878105  0.02112760 -0.05171787  0.13021275
 -0.17526013  0.03174350  0.00708604 -0.05594920  0.03897569 -0.10830043  0.08087525 -0.01002319 -0.12560579
 -0.36453833  0.08041137  0.01667497 -0.12974610  0.08046523 -0.13505506  0.16768921 -0.50117204  1.13668507
 -0.41539688  0.14945585  0.02722067 -0.27454964  0.20378757 -0.73344835  0.57235035 -0.14233677 -1.98628605
 -0.13137206  0.04718019  0.00850228  0.06335698 -0.14476771  1.72603569 -2.38177890  2.78571322  0.95106400
  0.03084158 -0.35966533 -0.05717150  1.22565444 -0.88299934  0.16970355  2.74192747 -5.07223570  1.21085005
  0.04634176 -0.56996925 -0.11701990 -0.28152399  0.58517316 -2.73903429 -0.86152894  5.56051483 -3.56350140
  0.02075069 -0.22374305 -0.15737074 -0.76210628  0.87970573  2.36378758 -1.97715246 -4.21750941  5.68754693
 -0.00159087  0.00609226 -0.02512969 -0.09716365 -0.39538759  0.16646005  3.35706069  1.59457665 -7.00276355
  0.00161589 -0.00066341  0.54766553 -0.36776077 -1.66102920 -1.22053543 -1.75018386  1.16199496  6.83402372
  0.00075928  0.00496335  0.55409532  0.57173449  1.26131967  0.40145188 -0.76978795 -2.51763090 -4.99417398
 -0.00019671  0.00158587  0.03044760  0.10422583  0.30029796  0.23365051  1.14261037  1.55237318  2.03977305
  3
    -40.5370     -2.8049     -0.1824
*  p-type ANO's, max 8 functions can be used
   12   8
 383.79172 94.398072 32.361507 12.054352 4.6417186 1.8172876 .71827120 .28558030
 .11399470 .04562920 .01830100 .00732040
  0.00109238 -0.00015543  0.00166095 -0.00071784  0.00200724 -0.00191270  0.00376841 -0.00926385
  0.00754850 -0.00107218  0.01166032 -0.00592109  0.02398177 -0.03047404  0.02241527  0.01640114
  0.03295923 -0.00477324  0.05268881 -0.02336263  0.06771197 -0.07625650  0.16614232 -0.41971959
  0.11716963 -0.01745747  0.20993054 -0.11830612  0.53690903 -0.83886455  0.89097148 -0.27936402
  0.27772400 -0.04321190  0.53560464 -0.23162587  0.38257709  0.94919100 -1.94125648  1.63085874
  0.39797704 -0.04874895  0.13175136  0.20073322 -1.40250035  0.35397040  1.81874456 -2.79125750
  0.32348004 -0.02614236 -0.66066646  0.32448483  0.50631190 -1.63702853 -0.66826966  3.54647024
  0.09401720 -0.00720061 -0.29584688  0.08011298  0.76224862  1.43086740 -0.94961675 -3.72341339
  0.00009929  0.15486317 -0.02598173 -0.85168654 -0.41213655  0.18312673  2.18133010  3.13312444
  0.00123505  0.49951936  0.09485122 -0.35043596 -0.43563928 -1.12656487 -2.08701131 -1.91605863
 -0.00084133  0.43274850  0.15327752  0.89674521  0.42469494  0.62727861  0.83647384  0.52403620
  0.00025054  0.03248195  0.01146784  0.07910200  0.04679062  0.11823931  0.16136972  0.21230232
  1
     -1.5169
*  d-type ANO's, max 5 functions can be used
    5   5
2.15650900 .86260360 .34514180 .13809690 .05525480
 -0.29557795  0.86588480  1.14174178 -0.61890975  0.31974538
  0.19720957  0.08737498 -1.48082072  1.54876904 -1.17619885
 -0.00798178  0.20431641  0.18980122 -1.52437907  2.18517233
  0.48805024 -0.08340280 -0.10007008 -0.05888353 -2.40115937
  0.55299340  0.05439170  0.38992955  0.62537125  1.33250565
  0
*  f-type ANO's, max 4 functions can be used
    4   4
.82036225 .32814490 .15734730 .07544890
 -0.26050938  1.28723296  0.62739775 -0.28970983
  0.41892896 -0.72419131 -1.73100064  1.50879722
  0.27212682  0.55954551  0.80006022 -2.56004318
  0.56818263 -0.23324970  0.32319764  1.65647831
  0
*  g-type ANO's, max 2 functions can be used
    2   2
0.4102 0.1967
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Mg.ano-rcc.Roos.17s12p6d2f2g.9s8p6d2f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Mg Magnesium atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals. 2p correlated in CASPT2             *
* 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                    *
*            6d three for 2p correlation and three for 3s              *
*               CASPT2 optimized.                                      *
*            2f one for 2p and one for 3s exp. (4/3) times basic 3d    *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Mg(1S,s2)  0.000  CASPT2  1/4                           *
*              Mg(3P,sp)  0.000  CASPT2  1/4                           *
*              Mg+(2S,s)  0.000  CASPT2  1/4                           *
*              Mg2        0.000  CASPT2  1/4                           *
*                                                                      *
* Contraction range: 4s2p - 9s8p6d2f2g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Mg,1S)    IP     3P                          *
* DZ: 4s2p        -199.9517166393  7.446  2.776                        *
* DZP:5s2p2d      -200.0441429964  7.466  2.715                        *
* TZP:6s3p2d      -200.1181307334  7.504  2.747                        *
* QZ2P:7s4p4d2f   -200.1519023980  7.587  2.712                        *
* large:9s8p5d2f  -200.1622124207  7.606  2.731                        *
* Primitive:      -200.1623358166  7.606  2.730                        *
* Expt.                            7.644  2.714                        *
*                                                                      *
* The Mg dimer: CASPT2 results with 3s,3p,4s,4p active (4/16) with     *
* and without counterpoise correction (CP).  Contraction: 9s8p6d2f     *
* 2p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(A)      4.128        4.129     4.002       4.012       3.89^a     *
* De(eV)     0.023        0.023     0.040       0.039       0.05^a     *
* D0(eV)     0.021        0.021     0.037       0.036                  *
* deltaG(1/2)(cm-1)       34.65     42.13       41.69                  *
* Comment: 3s,3p active gives Re=4.311 A, De=0.023 eV.                 *
* a. V. E. Bondybey, Chem. Phys. Letters 109 436 (1984).               *
************************************************************************
Options
OrbitalEnergies
EndOptions
   12.00   4
*  s-type ANO's, max 9 functions can be used
   17   9
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
  0.00024355 -0.00006177  0.00001224 -0.00002545  0.00006720 -0.00004476  0.00007681 -0.00007623  0.00009196
  0.00085371 -0.00021649  0.00004289 -0.00008905  0.00023091 -0.00014089  0.00021995 -0.00018845  0.00032458
  0.00219011 -0.00055828  0.00011076 -0.00023072  0.00062806 -0.00047583  0.00091488 -0.00104808  0.00085026
  0.00686871 -0.00174842  0.00034622 -0.00071767  0.00180238 -0.00091028  0.00106258 -0.00035960  0.00252027
  0.02059981 -0.00533167  0.00105941 -0.00220886  0.00613221 -0.00498459  0.01009170 -0.01229819  0.00856488
  0.06132191 -0.01613701  0.00320245 -0.00663697  0.01658381 -0.00790063  0.00801927 -0.00062318  0.02293218
  0.16129309 -0.04536757  0.00907006 -0.01891992  0.05325515 -0.04428436  0.09051510 -0.11452951  0.07642550
  0.33935412 -0.10906193  0.02195549 -0.04529927  0.11316117 -0.04894140  0.03537568  0.01254969  0.17563376
  0.40732574 -0.18731125  0.03889878 -0.08681084  0.29259665 -0.32631061  0.75139326 -1.14254021  1.03640859
  0.15084091 -0.08489275  0.01786527 -0.04183335  0.04152195  0.34590965 -1.38414855  2.98140255 -4.30663972
  0.00194781  0.33678701 -0.07912226  0.33414390 -1.45593398  0.98554435 -0.46891876 -2.56347068  7.17833779
  0.00414865  0.59706674 -0.18500189  0.21762538  0.30516450 -1.50207844  2.72295501 -0.26961353 -8.42988029
 -0.00189378  0.22964051 -0.20342474  0.12277596  1.53694675 -0.02422476 -2.36492791  3.74835438  8.20257109
  0.00123638 -0.00685819  0.12761321 -0.96269600 -0.52355343  1.31181428 -0.49824301 -6.09990021 -6.84350617
 -0.00063591  0.00730544  0.65585322 -0.46891263 -0.76764285  0.05264508  3.18981599  6.13319126  4.78635739
  0.00043567 -0.00279433  0.39988244  0.82162194  0.20533977 -2.23860869 -3.52641188 -3.99838239 -2.52113982
 -0.00011801  0.00100970 -0.01610363  0.40846728  0.47614990  1.85489550  1.63806039  1.32347572  0.73511999
  3
    -49.1162     -3.7796     -0.2534
*  p-type ANO's, max 8 functions can be used
   12   8
557.13078 135.48388 47.212958 18.000955 7.1146607 2.8630240 1.1640185 .47630470
.19573560 .08067830 .03332660 .01333060
  0.00086768 -0.00016288  0.00128918 -0.00067665  0.00150153 -0.00091723  0.00208320 -0.00627239
  0.00602367 -0.00112729  0.00886877 -0.00480943  0.01609384 -0.02492103  0.03087707  0.00809578
  0.02608289 -0.00494878  0.04053476 -0.02157413  0.04626609 -0.02304721  0.07691685 -0.27311329
  0.09440931 -0.01815944  0.16158872 -0.09455237  0.37917114 -0.69211437  1.23151739 -0.71847443
  0.24158128 -0.04827360  0.47679449 -0.27396225  0.63082302  0.15712128 -2.20914306  2.23471137
  0.38736461 -0.07304595  0.27623974 -0.01123156 -1.21393236  1.49001213  1.64141140 -3.34897360
  0.35599535 -0.06664428 -0.57092718  0.50613588 -0.12897327 -2.32711851 -0.07216438  4.00802359
  0.12251693 -0.01112804 -0.38860240  0.21685481  1.21127638  1.39621988 -1.65093164 -4.24896165
  0.00330916  0.26406436 -0.10131217 -0.90181054 -0.35728766  0.55231484  2.76461081  3.95960731
  0.00227451  0.54465289  0.12156520 -0.34387131 -0.70358157 -1.57886162 -2.71442637 -3.07147366
 -0.00089923  0.29946056  0.28251407  0.99645580  0.59454736  1.05393092  1.63296571  1.74719759
  0.00028900  0.01555516  0.01484672  0.05412965  0.00703198 -0.13559547 -0.43784596 -0.53275129
  1
     -2.2805
*  d-type ANO's, max 6 functions can be used
    6   6
10.998514  3.633079  1.200095 0.396421 0.130948 0.052379
  0.16186757 -0.07890103  0.46610156 -0.54479453  0.90462880 -0.63963620
  0.57954132 -0.16048665  0.45777572  0.22209176 -1.08848333  1.10896021
  0.42758194  0.03426312 -0.79788658  0.54256752  0.57771037 -1.40510828
  0.02273508  0.19867100 -0.20939806 -0.86947325  0.29760538  1.62332212
  0.02470261  0.53708371  0.19291619 -0.22365195 -1.06727076 -1.55467565
  0.00560598  0.40654476  0.24161304  0.71907197  0.89417066  0.90654944
  0
*  f-type ANO's, max 2 functions can be used
    2   2
4.844105 0.174597
  0.99942283 -0.03568327
  0.02476583  0.99975294
  0
*  g-type ANO's, max 2 functions can be used
    2   2
6.055 0.218
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Al.ano-rcc.Roos.17s12p5d3f2g.9s9p5d3f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Al Aluminium atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals. 2p correlated in CASPT2             *
* 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                    *
*            5d two for 2p correlation and three for 3s,3p             *
*               CASPT2 optimized.                                      *
*            3f for 3s3p exp. (4/3) times most diffuse 3d              *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Al(2P,s2p)  0.000  CASPT2  1/6                          *
*              Al(4P,sp2)  0.000  CASPT2  1/6                          *
*              Al+(1S,s2)  0.000  CASPT2  1/6                          *
*              Al2         0.000  CASPT2  1/2                          *
*                                                                      *
* Contraction range: 4s2p - 9s9p5d3f2g                                 *
* Results                                                              *
* Contraction      CASPT2(Al,2P)    IP     4P       EA                 *
* MB: 3s2p         -242.3285626705  5.275  2.815                       *
* DZP:4s3p1d       -242.3806553427  5.637  3.245                       *
* TZP:5s4p2d1f     -242.5315728649  5.733  3.507                       *
* QZP:6s5p3d2f     -242.5431525962  5.773  3.554                       *
* large:9s9p5d3f   -242.5593800386  5.792  3.581                       *
* Primitive:       -242.5596684297  5.797  3.593  0.253                *
* Expt.                             5.984  3.607  0.433                *
*                                                                      *
* The Al dimer 3Pi_u state: CASPT2 results with 3s,3p active (6/8) with*
* and without counterpoise correction (CP).  Contraction: 9s8p5d3f.    *
* 2p correlated at the CASPT2 level, no level shift, Focktype=G1.      *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Other&.   *
* R_e(A)   2.758        2.758         2.719       2.722      2.727     *
* D_0(eV)  0.966        0.963         1.391       1.391      1.381     *
* omega_e    270          270           278         277        277     *
* T_e(3Sigma_g^-)(cm-1):                             34        174     *
* &From the work of Bauschlicher et al., J. Chem. Phys. 86, 7007 (1987)*
* Experimental D_e=1.55+-0.15 eV. Spin-orbit effects on D_e: -0.014 eV *
************************************************************************
Options
OrbitalEnergies
EndOptions
   13.00   4
*  s-type ANO's, max 9 functions can be used
   17   9
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
 -0.00025471  0.00006355  0.00001918 -0.00002186  0.00006930 -0.00004966  0.00007348 -0.00007328  0.00014880
 -0.00087651  0.00021877  0.00006600 -0.00007538  0.00023500 -0.00015925  0.00022203 -0.00017676  0.00054948
 -0.00215002  0.00053913  0.00016277 -0.00018473  0.00060391 -0.00047412  0.00076042 -0.00096574  0.00114272
 -0.00653763  0.00163873  0.00049400 -0.00056663  0.00171317 -0.00102748  0.00120692 -0.00019108  0.00443552
 -0.01909664  0.00486105  0.00146727 -0.00165819  0.00555429 -0.00462318  0.00769868 -0.01095676  0.01011494
 -0.05582837  0.01445280  0.00435045 -0.00498832  0.01510009 -0.00878580  0.00918424  0.00138694  0.03941470
 -0.14657021  0.04039738  0.01216110 -0.01366186  0.04718792 -0.04049347  0.06520105 -0.09884901  0.08762053
 -0.31437738  0.09818091  0.02939399 -0.03337841  0.10497987 -0.06111855  0.04335866  0.02978973  0.29360232
 -0.41306555  0.17897833  0.05371585 -0.06026581  0.25905632 -0.28154407  0.46158664 -0.88862242  1.31629658
 -0.19014467  0.11784455  0.03555838 -0.04683798  0.16990150 -0.00588553 -0.46389580  1.68437769 -5.20308180
 -0.00498754 -0.27332852 -0.08613674  0.17040507 -1.32625369  1.54379200 -1.68446770  0.05494467  7.71074409
 -0.00064625 -0.60681820 -0.24640039  0.25060656 -0.14331425 -1.38007641  3.79654704 -3.43155789 -7.87430578
  0.00363124 -0.27313593 -0.26349700  0.38391681  1.59251169 -1.38885982 -3.42109891  6.25863368  6.72889971
 -0.00087291  0.00207629  0.19792275 -1.05955059  0.17275864  3.82350634  0.76655650 -7.48283469 -5.09771092
  0.00468767 -0.02898325  0.70432169 -0.86469999 -1.75960685 -3.14108859  2.19897127  7.01805498  3.41510976
  0.00156474 -0.01005272  0.30590573  1.52965394  0.99189118  0.38362482 -3.44736474 -4.96574549 -1.84572027
  0.00022127 -0.00170923  0.00008292  0.02026936  0.10757817  0.82225428  2.01020187  1.98205077  0.59389777
  3
    -58.6197     -4.9281     -0.3942
*  p-type ANO's, max 9 functions can be used
   12   9
677.76458 164.83442 57.683424 22.108674 8.7877514
3.5570874 1.4548780 .59893630 .24763730 .10269950
.04268530 .01707410
  0.00088116 -0.00017798  0.00081276 -0.00123977  0.00098064 -0.00128758  0.00098548 -0.00260604  0.00438883
  0.00606125 -0.00122170  0.00546652 -0.00854628  0.00920979 -0.01700861  0.02607674 -0.02651689  0.00054591
  0.02617123 -0.00533943  0.02520301 -0.03887978  0.03020740 -0.03786087  0.02548246 -0.10089618  0.18878342
  0.09516853 -0.01962534  0.09815180 -0.16273046  0.20797965 -0.43393592  0.78439494 -1.22874889  0.70877092
  0.24517837 -0.05221661  0.29557075 -0.48791130  0.42458350 -0.45354426 -0.50950269  2.52606693 -2.01186154
  0.39836749 -0.08474169  0.19624142 -0.13426369 -0.52835429  1.51450481 -1.16581916 -2.57263969  2.89473576
  0.35288931 -0.08463894 -0.22757939  0.80528581 -0.63578142 -0.83443353  2.77961549  1.68643536 -3.36545291
  0.10257012  0.02346148 -0.24935282  0.31901885  1.08548926 -0.93997292 -3.27021390 -0.42210387  3.59742139
  0.00129955  0.35020787 -0.65567766 -0.93508190  0.35696335  2.09169588  2.44410869 -0.84680018 -3.66136826
  0.00121243  0.51720241  0.27442874 -0.04459441 -1.58839355 -1.83350347 -0.93385551  1.82527574  3.51420822
 -0.00061501  0.23206169  0.58263777  0.60878308  0.93954317  0.52124563 -0.39237921 -2.08090858 -2.84544212
  0.00010438  0.01110319  0.02713947  0.03631697  0.22867343  0.38348347  0.67112109  1.24837532  1.42721991
  2
     -3.2161     -0.2098
*  d-type ANO's, max 5 functions can be used
    5    5
7.337834 2.9351337 0.512025 0.204810 0.0819240
  0.03148202 -0.38826564  0.35333142 -1.00516944  0.88725289
  0.07366219 -0.61451197  0.01791088  0.80131220 -1.15947736
  0.19869362 -0.23261817 -0.71174107  0.55809313  1.41019577
  0.55746047  0.28176013 -0.24234304 -1.23927850 -1.63632897
  0.36992604  0.08333791  0.85613805  0.90454026  0.87120365
  0
*  f-type ANO's, max 3 functions can be used
    3    3
0.682699  0.2730796 0.109231
  0.10666689 -0.68782633  1.19518892
  0.69704281 -0.26435900 -1.58941842
  0.32685645  0.85761671  1.03469748
  0
*  g-type ANO's, max 2 functions can be used
    2    2
0.3414 0.1365
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Si.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Si Silicon atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals. 2p correlated in CASPT2             *
*                                                                      *
* 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                    *
*            2g, 1 CASPT2 optimized, split 0.4                         *
*                                                                      *
*                                                                      *
* Contraction: State       Field  Method  Weight                       *
*              Si(3P,s2p2) 0.000  CASPT2  1/4                          *
*              Si(5S,sp3)  0.000  CASPT2  1/4                          *
*              Si+(2P,s2p) 0.000  CASPT2  1/4                          *
*              Si2         0.000  CASPT2  1/4                          *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results                                                              *
* Contraction       CASPT2(Si,3P)   IP     5S     EA(with SO)          *
* MB: 3s2p       -289.4647840344  7.712   2.815                        *
* DZP: 4s3p1d    -289.5150039724  7.876   3.689                        *
* TZP:5s4p2d1f   -289.5255556739  7.974   3.867                        *
* QZP:6s5p3d2f   -289.5273982633  7.985   3.905                        *
* large:8s7p5d4f -289.5281146405  7.990   3.919  1.329                 *
* Primitive:     -289.5281335861  7.990   3.920                        *
* Expt.(J-aver)                   8.136    -     1.390                 *
*                                                                      *
* The Si dimer: CASPT2 results with 3s,3p,3d active (8/14) with        *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)     2.277       2.277        2.262      2.263       2.246      *
* De(eV)    2.926       2.935        3.172      3.166                  *
* D0(eV)    2.895       2.894        3.141      3.135       3.21       *
* omega_e(cm-1) 497     497          505        505         511        *
* 0.032 eV is substracted from D_e and D_0 due to spin-orbit coupling  *
************************************************************************
Options
OrbitalEnergies
EndOptions
   14.00   4
*  s-type ANO's, max 8 functions can be used
   17    8
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
  0.00026613 -0.00007090  0.00001997 -0.00001748  0.00002887 -0.00003663  0.00000613 -0.00008462
  0.00089764 -0.00023927  0.00006735 -0.00005901  0.00009590 -0.00011358  0.00001742 -0.00020490
  0.00212469 -0.00056858  0.00016035 -0.00013983  0.00023918 -0.00033968  0.00007329 -0.00101668
  0.00629672 -0.00168609  0.00047425 -0.00041569  0.00065396 -0.00064456  0.00008530 -0.00014713
  0.01800167 -0.00488533  0.00138023 -0.00119432  0.00211817 -0.00322620  0.00093664 -0.01049487
  0.05190702 -0.01432188  0.00403570 -0.00349585  0.00558329 -0.00497215  0.00169459  0.00670855
  0.13606054 -0.03971981  0.01128617 -0.00947030  0.01801334 -0.02697162  0.01562738 -0.06355819
  0.29538862 -0.09670619  0.02759765 -0.02239498  0.04082920 -0.03003240  0.05007764  0.20859767
  0.41105148 -0.18079695  0.05315988 -0.03902041  0.09961551 -0.14519225  0.23053182  0.06463840
  0.21704431 -0.14216051  0.04284781 -0.03054251  0.05762001  0.07547157  0.13613311  1.40554242
  0.01343409  0.23172028 -0.07589919  0.05279006 -0.14743858 -0.13874073 -0.68500280 -5.55261922
  0.00499428  0.61842967 -0.26717907  0.21834228 -0.68088928  1.72083708 -1.61991452  8.36673384
 -0.00225175  0.30898517 -0.29031418  0.41858249 -0.24690976 -2.61323031  5.51414056 -8.02513681
  0.00162199 -0.00074938  0.24510187 -0.74360896  3.04540104  0.43988754 -7.54858708  6.11499486
 -0.00120677  0.01946349  0.69391253 -1.07119041 -3.02673978  2.90166841  7.07096621 -4.01150800
  0.00008815  0.00515590  0.28637255  1.21047792  0.32958100 -4.14699923 -4.70615708  2.11816550
 -0.00007960  0.00176217  0.00995113  0.40492969  0.80503436  2.22747122  1.71329689 -0.66530679
 3
    -68.9761     -6.1823     -0.5416
*  p-type ANO's, max 7 functions can be used
   12    7
843.53382 204.90726 72.248787 27.961365 11.232282
4.5969373 1.9014833 .79178280 .33116620 .13894230
.05842570 .02337030
  0.00084015 -0.00018945  0.00021804 -0.00033315  0.00056982 -0.00054140  0.00054565
  0.00570773 -0.00128409  0.00140161 -0.00159198  0.00393781 -0.01082839  0.00443038
  0.02447259 -0.00557534  0.00648862 -0.01047336  0.01732966 -0.01218942  0.01767431
  0.08937636 -0.02055343  0.02229354 -0.02477260  0.06658887 -0.19828712  0.09223257
  0.23537756 -0.05591214  0.06614238 -0.11290417  0.19013021 -0.12220748  0.18789348
  0.39727318 -0.09599757  0.10257180 -0.08646847  0.28403938 -1.06964237  0.30442646
  0.36163360 -0.09912146  0.15106224 -0.39764070  0.15515227  2.79942816 -1.64179753
  0.10491252  0.04293202 -0.10330425  0.93564952 -2.21084510 -2.72243536  2.76904855
  0.00172831  0.37825119 -0.94240932  0.55062420  3.12640395  1.40655559 -3.47274873
  0.00137807  0.50496614  0.20374817 -1.95418492 -2.14977647  0.10529373  3.81337926
 -0.00059067  0.20539815  0.79583853  1.16061936  0.44988840 -1.07544300 -3.37603388
  0.00014346  0.00868719  0.07887606  0.21892446  0.41504276  0.89762936  1.79157066
 2
     -4.2544     -0.2969
*  d-type ANO's, max 5 functions can be used
    5    5
2.0105333 .79109810 .31127870 .12248090 .04899240
  0.01335532 -0.05130071  0.12447103 -0.36756188  1.53709341
  0.12928952  0.33215275 -1.29087561 -0.60571510 -1.85548921
  0.59375934  0.70352371  1.00443308  1.56834057  1.52737095
  0.37330480 -0.83718957  0.22768259 -1.88836330 -1.13476694
  0.05006453 -0.33535356 -0.73569704  1.26871028  0.57435890
  0
*  f-type ANO's, max 4 functions can be used
    4    4
.71849250 .34744460 .16801530 .06720610
  0.15581240 -0.44994028  1.41602790 -1.04393108
  0.56972500 -0.64181208 -1.59544980  2.15046632
  0.35219608  0.95156583  0.34518068 -2.23700404
  0.06956454  0.23597665  0.54313099  1.36393187
  0
*  g-type ANO's, max 2 functions can be used
    2    2
.5188 .2041
  0.65441346 -1.01551992
  0.47338128  1.11150702
  0
************************************************************************
/P.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* P Phosphorus atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals. 2p correlated in CASPT2             *
*                                                                      *
* 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                    *
*            2g with exponents = CASPT2, 1 optimized, split 0.4        *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              P(4S, s2p3)   0.000  CASPT2  1/8                        *
*              P(2D, s2p3)   0.000  CASPT2  1/8                        *
*              P+(3P, s2p2)  0.000  CASPT2  1/8                        *
*              P-(3P, s2p4)  0.000  CASPT2  1/8                        *
*              P2(GS)        0.000  CASPT2  1/2                        *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results(eV)                                                          *
* Contraction       CASPT2(P,4S)    2D     IP     EA                   *
* MB: 3s2p        -341.5314627171  1.947  10.31 -2.315                 *
* DZP: 4s3p1d     -341.6063382962  1.747  10.30 -0.087                 *
* TZP:5s4p2d1f    -341.6235722747  1.517  10.41  0.400                 *
* QZP:6s5p3d2f    -341.6295893015  1.459  10.45  0.513                 *
* large:8s7p5d4f  -341.6315858179  1.446  10.46  0.544                 *
* Primitive:      -341.6316201941  1.446  10.46  0.545                 *
* Expt.(J-aver)                    1.410  10.53  0.736                 *
*                                                                      *
* The P dimer: CASPT2 results with 3s,3p active (10/8) with            *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.920      1.920        1.909      1.910       1.893      *
* De(eV)     4.177      4.177        4.878      4.859                  *
* D0(eV)     4.130      4.130        4.831      4.812        5.04      *
* w_e(cm-1)    754        754         7615        760         781      *
* No effect to first order of spin-orbit coupling on the D_e (D_0)     *
************************************************************************
Options
OrbitalEnergies
EndOptions
   15.00   4
*  s-type ANO's, max 8 functions can be used
   17  8
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
 -0.00027797  0.00006597  0.00004245 -0.00002071  0.00003032 -0.00003938  0.00001485 -0.00011225
 -0.00091959  0.00021845  0.00014048 -0.00006852  0.00009858 -0.00011936  0.00004536 -0.00028113
 -0.00211157  0.00050333  0.00032396 -0.00015769  0.00024073 -0.00035154  0.00013970 -0.00123585
 -0.00611761  0.00146103  0.00093809 -0.00045671  0.00063261 -0.00062346  0.00025314 -0.00040369
 -0.01715624  0.00414748  0.00266680 -0.00128984  0.00206190 -0.00325582  0.00145498 -0.01229032
 -0.04890586  0.01203941  0.00769959 -0.00370247  0.00523675 -0.00455675  0.00280209  0.00557691
 -0.12806118  0.03328992  0.02123603 -0.00996938  0.01745699 -0.02705280  0.01833949 -0.07643877
 -0.28085596  0.08185516  0.05143269 -0.02316950  0.03920814 -0.02803704  0.05015778  0.20684645
 -0.40879060  0.15814370  0.09789995 -0.04036621  0.10313517 -0.15356857  0.22496767  0.03825554
 -0.23993783  0.14188920  0.08582905 -0.03344118  0.07026524  0.06911046  0.14822020  1.61363865
 -0.02012924 -0.17941345 -0.10538575  0.03974300 -0.13624580 -0.16678869 -0.61653839 -5.90195048
 -0.00521104 -0.55193057 -0.40533324  0.23635392 -0.71373111  1.83237443 -1.82039111  8.68622457
 -0.00116148 -0.26993899 -0.36679596  0.47879925 -0.26457840 -2.74537838  5.77958490 -8.24613731
  0.00358996 -0.04881087  0.25276238 -0.85234208  3.11485291  0.52258831 -7.83719378  6.24410776
  0.01464288 -0.14557896  0.63109218 -1.00974292 -3.11520918  2.89588782  7.33744222 -4.06991955
  0.00688267 -0.08041116  0.30933799  1.17231608  0.36700633 -4.15877762 -4.86163733  2.12751126
  0.00053848 -0.00890685  0.02196197  0.41027416  0.80764388  2.22274631  1.75049646 -0.65959611
  3
    -80.1893     -7.5472     -0.6992
*  p-type ANO's, max 7 functions can be used
   12  7
1018.4122 247.39820 87.790482 34.248600 13.877014
5.7303098 2.3920068 1.0052767 .42439290 .17973060
.07629100 .03051640
  0.00082311 -0.00019583  0.00019648 -0.00026104  0.00044337 -0.00044986  0.00055587
  0.00550722 -0.00130831  0.00127014 -0.00141348  0.00231857 -0.00446984  0.01172761
  0.02342340 -0.00563573  0.00571288 -0.00788090  0.01364464 -0.01233025  0.01138505
  0.08569103 -0.02085890  0.02032112 -0.02238742  0.03739483 -0.07672240  0.21496031
  0.22888043 -0.05767611  0.05963825 -0.08499616  0.15362568 -0.14233036  0.13422752
  0.39711167 -0.10251124  0.09960001 -0.09844697  0.14913124 -0.39651506  1.18079446
  0.36790523 -0.10593163  0.12534904 -0.24396516  0.39264621  0.28576132 -3.43502301
  0.10563709  0.06090978 -0.10969309  0.45481977 -1.72046733  1.61742003  4.16882930
 -0.00035881  0.39366206 -0.72142880  0.91103007  1.17438435 -3.44869802 -3.59562100
 -0.00051645  0.47135131 -0.00370917 -1.40647517  0.83512899  3.97891766  2.57129663
 -0.00132446  0.20496739  0.64680619 -0.06387024 -1.96690537 -3.03944161 -1.44146160
  0.00000452  0.03080337  0.37460974  0.90313428  1.24381392  1.26705116  0.48452538
  2
     -5.3996     -0.3916
*  d-type ANO's, max 5 functions can be used
    5   5
2.7201853 1.0722222 .42264050 .16659330 .06663730
  0.03127704 -0.01594916  0.01517115 -0.36484409  1.54686024
  0.12493491  0.34908915 -0.90577307 -0.80966242 -2.00797678
  0.57067735  0.66127130  0.48298808  1.75280770  1.62274934
  0.39109582 -0.77910735  0.74376276 -1.81147940 -1.08583403
  0.05834911 -0.36300484 -1.04782530  1.06554594  0.47993902
  0
*  f-type ANO's, max 4 functions can be used
    4   4
.89440190 .44087230 .21731660 .08692660
  0.16581274 -0.59707920  0.99003552 -1.48168333
  0.54782276 -0.47373696 -0.90465511  2.71633103
  0.35198047  0.88324718 -0.32689798 -2.36367208
  0.09053328  0.21744399  0.97069641  1.11800035
  0
*  g-type ANO's, max 2 functions can be used
  2   2
0.966501 0.386600
  0.30581990 -1.18047800
  0.79302136  0.92637533
  0
************************************************************************
/S.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* S Sulphur atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals.                                     *
*                                                                      *
* 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                    *
*            2g 1 CASPT2 optimized, split 0.4                          *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              S(3P, s2p4)   0.000  CASPT2  1/5                        *
*              S(1D, s2p4)   0.000  CASPT2  1/5                        *
*              S+(4S, s2p3)  0.000  CASPT2  1/5                        *
*              S-(2P, s2p5)  0.000  CASPT2  1/5                        *
*              S2(GS)        0.000  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results  (3p active, no core correlation)                            *
* Contraction       CASPT2(S,3P)    1D     IP     EA                   *
* MB: 3s2p        -398.5842345222  1.443  10.09  -.742                 *
* DZP: 4s3p1d     -398.6860984854  1.353  9.677  1.359                 *
* TZP:5s4p2d1f    -398.7183187337  1.202  9.983  1.759                 *
* QZP:6s5p3d2f    -398.7298950375  1.164  10.11  1.882                 *
* large:8s7p5d4f  -398.7333751364  1.155  10.13  1.917                 *
* Primitive:      -398.7334371082  1.155  10.13  1.917                 *
* Expt.(J-aver)                    1.121  10.33  2.080                 *
*                                                                      *
* The S dimer: CASPT2 results with 3s,3p active (8/14) with            *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      1.924      1.924        1.897         1.899    1.889      *
* De(eV)     3.346      3.346        4.616         4.576               *
* D0(eV)     3.304      3.304        4.572         4.532     4.38?     *
* w_e(cm-1)    681        681          723           717      726      *
*SO destabilization of 0.045 eV subtracted from D_e and D_0 (from S)   *
************************************************************************
Options
OrbitalEnergies
EndOptions
   16.00   4
*  s-type ANO's, max 8 functions can be used
   17  8
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
  0.00029092 -0.00008101  0.00002280 -0.00002342  0.00003389 -0.00004579  0.00005680 -0.00011041
  0.00094665 -0.00026388  0.00007421 -0.00007637  0.00010807 -0.00013606  0.00018040 -0.00043813
  0.00211923 -0.00059263  0.00016719 -0.00017089  0.00025911 -0.00039573  0.00044001 -0.00045257
  0.00602161 -0.00168762  0.00047372 -0.00048999  0.00065575 -0.00066012  0.00107733 -0.00405944
  0.01659726 -0.00470357  0.00133106 -0.00135293  0.00214382 -0.00358055  0.00370802 -0.00116629
  0.04683989 -0.01350607  0.00379801 -0.00392820  0.00518875 -0.00454485  0.00854340 -0.03766910
  0.12242581 -0.03711959  0.01058108 -0.01067637  0.01753073 -0.02934628  0.03138003 -0.01032794
  0.27022435 -0.09114723  0.02601970 -0.02661813  0.03672821 -0.02708682  0.06375240 -0.30152264
  0.40541657 -0.17780418  0.05279001 -0.05183027  0.09840780 -0.16808987  0.19905370 -0.05685925
  0.25571527 -0.17069592  0.05191878 -0.05362245  0.06198439  0.07899602  0.06868464 -1.05013457
  0.02671693  0.17423163 -0.05692828  0.07080611 -0.08706555 -0.22353258 -0.36717812  5.15207876
  0.00390332  0.63283682 -0.29095190  0.28624981 -0.74029038  2.05476365 -2.13837603 -8.04199122
 -0.00204189  0.35886635 -0.31632828  0.49626307 -0.25115286 -3.10525184  6.07955919  7.73479959
  0.00149034 -0.00096444  0.29309938 -1.07109282  3.11972762  0.88832512 -8.15928660 -5.86469648
 -0.00062107  0.00659942  0.66787427 -0.79207470 -3.26573343  2.61349132  7.68112988  3.81876671
  0.00044167 -0.00522266  0.28725199  1.19881853  0.49201582 -3.97899027 -5.13894558 -1.98473475
 -0.00000324  0.00029385  0.01516887  0.32475750  0.83456239  2.15224300  1.87445579  0.60650882
  3
    -92.2944     -9.0544     -0.8845
*  p-type ANO's, max 7 functions can be used
   12   7
1129.1269 274.03515 97.402584 38.085518 15.471033
6.4056590 2.6812828 1.1300050 .47839950 .20318050
.08649230 .03459690
  0.00090586 -0.00022454  0.00021481 -0.00033438  0.00049038 -0.00046169  0.00067902
  0.00600033 -0.00148850  0.00137868 -0.00183331  0.00301310 -0.00606204  0.01066462
  0.02531166 -0.00634942  0.00612706 -0.00989564  0.01443520 -0.01112348  0.01596022
  0.09198941 -0.02344282  0.02170457 -0.02852336  0.04849289 -0.10464765  0.19492775
  0.24165028 -0.06370257  0.06243734 -0.10464138  0.15826477 -0.12551256  0.17218516
  0.41029096 -0.11197083  0.10108619 -0.11328838  0.20087666 -0.56214767  0.97794465
  0.35219287 -0.10347278  0.11708231 -0.27856345  0.24865160  0.94415991 -3.23953897
  0.08281645  0.10903888 -0.16261828  0.73524831 -1.84550333  0.56248448  4.30997499
  0.00009280  0.41838741 -0.66461283  0.63358076  1.87898214 -2.55047467 -4.09249091
 -0.00223897  0.43694091 -0.00256719 -1.50127246 -0.08980774  3.57445883  3.21879870
 -0.00131050  0.18619701  0.71028173  0.24670312 -1.40234974 -3.05412451 -1.96767389
 -0.00022092  0.02837119  0.32134414  0.71578539  1.13751835  1.38840790  0.71620266
  2
     -6.6828     -0.4384
*  d-type ANO's, max 5 functions can be used
    5   5
3.0053679 1.2172976 .49305560 .19970780 .07988310
  0.03581500 -0.08339357  0.20883473 -0.16916367  1.62332795
  0.16734186  0.51414014 -1.26677024 -0.98171166 -1.87149458
  0.57605251  0.52822554  1.02214210  1.97542671  1.42975861
  0.35014066 -0.85551419  0.28707620 -2.07300498 -1.00274309
  0.04467461 -0.26803244 -0.88377578  1.25491863  0.46845905
  0
*  f-type ANO's, max 4 functions can be used
    4   4
1.1000988 .52721330 .25266270 .10106510
  0.21618172 -0.69092391  1.28184657 -1.02581483
  0.54552853 -0.27942357 -1.60250676  2.14868296
  0.32893301  0.80782929  0.41041654 -2.24324776
  0.07486467  0.20594276  0.60400132  1.33742204
  0
*  g-type ANO's, max 2 functions can be used
  2   2
1.141819 0.456727
  0.35572296 -1.16641109
  0.75292649  0.95924728
  0
************************************************************************
/Cl.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Cl Chlorine atom                                                     *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals.                                     *
*                                                                      *
* 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                    *
*            2g 1 exponent CASPT2 optimized, split 0.4                 *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Cl(2P, s2p5)   0.000  CASPT2  1/6                       *
*              Cl+(3P, s2p4)  0.000  CASPT2  1/6                       *
*              Cl-(1S, s2p6)  0.000  CASPT2  1/6                       *
*              Cl2(GS)        0.000  CASPT2  1/2                       *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results  (3p active, no core correlation)                            *
* Contraction       CASPT2(Cl,2P)      IP       EA                     *
* MB: 3s2p         -460.8902947434    13.181   1.152		       *
* DZP: 4s3p1d      -461.0169942369    12.448   3.128		       *
* TZP:5s4p2d1f     -461.0623040418    12.627   3.398		       *
* QZP:6s5p3d2f     -461.0798783340    12.747   3.516		       *
* large:8s7p5d4f   -461.0845726909    12.769   3.540		       *
* Primitive:       -461.0846669808    12.769   3.541		       *
* Prim. 3d active  -461.0939077313    12.849   3.507		       *
* Expt.(J-aver)                       13.04    3.401		       *
*                                                                      *
* The Cl dimer: CASPT2 results with 3p active (10/6) with              *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      2.035      2.035        1.997      1.999       1.988      *
* De(eV)     1.674      1.674        2.400      2.379                  *
* D0(eV)     1.643      1.642        2.366      2.345       2.48       *
* w_e(cm-1)  507        507          548        546         560        *
* -0.068 eV has been added to D_e and D_0 due to SOC.                  *
************************************************************************
Options
OrbitalEnergies
EndOptions
   17.00   4
*  s-type ANO's, max 8 functions can be used
   17  8
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
  0.00030484 -0.00008544  0.00002805 -0.00002594  0.00003634 -0.00005142  0.00006266 -0.00011086
  0.00097690 -0.00027415  0.00008993 -0.00008327  0.00011398 -0.00015113  0.00019829 -0.00043848
  0.00213829 -0.00060181  0.00019805 -0.00018239  0.00026880 -0.00042717  0.00045741 -0.00040609
  0.00596941 -0.00168491  0.00055165 -0.00051268  0.00066007 -0.00070338  0.00116968 -0.00403738
  0.01618189 -0.00461440  0.00152335 -0.00139557  0.00216305 -0.00376100  0.00366278 -0.00047683
  0.04523017 -0.01312940  0.00430471 -0.00399682  0.00506807 -0.00466462  0.00908063 -0.03720581
  0.11792451 -0.03590977  0.01193457 -0.01084095  0.01752394 -0.03056743  0.03024676 -0.00458104
  0.26154412 -0.08838331  0.02937135 -0.02689456  0.03603521 -0.02824243  0.06645272 -0.30129352
  0.40192154 -0.17459524  0.06021462 -0.05308441  0.10123509 -0.17911995  0.18919683 -0.05046573
  0.26874482 -0.17768036  0.06257166 -0.05725505  0.06743633  0.07062792  0.09948780 -1.13842484
  0.03281694  0.15212083 -0.05661174  0.06432674 -0.07921446 -0.22178619 -0.41269642  5.31978483
  0.00355918  0.62550754 -0.32750975  0.30253800 -0.76761375  2.18754196 -2.06090130 -8.24349911
 -0.00170778  0.36355752 -0.34199199  0.51304681 -0.24213385 -3.41086101  6.00707031  7.94332997
  0.00129735  0.00960204  0.31850883 -1.13091935  3.15588256  1.27122959 -8.21000958 -6.04612755
 -0.00065905  0.02635221  0.66176117 -0.72817381 -3.34662868  2.29468946  7.87676273  3.94830866
  0.00024579  0.00476606  0.27830911  1.17413304  0.55220485 -3.78888784 -5.34748458 -2.05181792
 -0.00000146  0.00086954  0.01682723  0.32946196  0.81913827  2.08316425  1.96749962  0.62497356
  3
   -105.1992    -10.6632     -1.0865
*  p-type ANO's, max 7 functions can be used
   12   7
1288.9716 312.24430 111.34634 43.736087 17.856524
7.4327659 3.1282538 1.3257214 .56441910 .24107410
.10320890 .04128360
  0.00093570 -0.00024782  0.00024047 -0.00037279  0.00054384 -0.00044966  0.00074237
  0.00612519 -0.00162654  0.00152795 -0.00206329  0.00373358 -0.00632909  0.01030921
  0.02562804 -0.00687102  0.00673753 -0.01083070  0.01535522 -0.01010038  0.01767391
  0.09281756 -0.02535755  0.02388784 -0.03205908  0.06059304 -0.11029910  0.18893925
  0.24346160 -0.06874067  0.06877323 -0.11535249  0.16950664 -0.11714842  0.19689576
  0.41401588 -0.12202766  0.11190534 -0.12638485  0.26321322 -0.58997255  0.87656584
  0.34722988 -0.10596481  0.12059088 -0.27285018  0.07331237  1.19022662 -3.14933294
  0.07646871  0.13708383 -0.22523997  0.85710981 -1.83817282  0.01431857  4.37581477
  0.00212249  0.42571611 -0.64105309  0.47105137  2.30445960 -2.00436343 -4.30849420
 -0.00079088  0.41428846  0.05174053 -1.54526882 -0.73234117  3.33402886  3.49735002
 -0.00020296  0.18204070  0.69480634  0.42813393 -0.94133733 -3.11383502 -2.19712745
 -0.00009274  0.03011165  0.30411632  0.61748590  0.98326090  1.50409622  0.82010159
  2
     -8.0478     -0.5114
*  d-type ANO's, max 5 functions can be used
    5   5
3.6204561 1.4775717 .60302300 .24610430 .09844170
  0.02670164 -0.08306300  0.22253131 -0.18621974  1.63752969
  0.17231497  0.54082516 -1.29955359 -0.96055657 -1.91153214
  0.58274040  0.50106406  1.08680063  1.98149269  1.47849941
  0.33745593 -0.85817991  0.22991630 -2.09734412 -1.03940945
  0.04917881 -0.25651426 -0.86885852  1.26422461  0.49253795
  0
*  f-type ANO's, max 4 functions can be used
    4   4
1.3568964 .66136460 .32235560 .12894220
  0.21661586 -0.72655586  1.31054783 -1.06013986
  0.57976820 -0.22676570 -1.69328546  2.23030261
  0.29688803  0.84114136  0.50745548 -2.29712575
  0.04881283  0.16849470  0.59355721  1.35854168
  0
*  g-type ANO's, max 2 functions can be used
  2   2
1.387137 0.554855
  0.36588428 -1.16326489
  0.74452980  0.96578045
  0
************************************************************************
/Ar.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Ar Argon atom                                                        *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3s and 3p orbitals.                                     *
*                                                                      *
* 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                    *
*            2g 1 exponent CASPT2 optimized, split 0.4                 *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Ar(1S, s2p6)   0.000  CASPT2  1/3                       *
*              Ar+(2P, s2p5)  0.000  CASPT2  1/3                       *
*              Ar(1S, s2p6)   0.010  CASPT2  1/3                       *
*                                                                      *
* Contraction range: 3s2p - 8s7p5d4f2g                                 *
* Results  (3p active, no core correlation)                            *
* Contraction       CASPT2(Ar,1S)      IP                              *
* MB: 3s2p         -528.6208674179    15.250                           *
* DZP: 4s3p1d      -528.7315980877    15.565                           *
* TZP:5s4p2d1f     -528.8271757727    15.556                           *
* QZP:6s5p3d2f     -528.8555789540    15.650                           *
* large:8s7p5d4f   -528.8623236459    15.660                           *
* Primitive:       -528.8626900923    15.660                           *
* Expt.(J-aver)                       15.785                           *
*                                                                      *
* The Ne dimer: CASPT2 results with 3p,4p active (12/12) with          *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)    not bound  not bound     3.797        3.814                 *
* De(eV)                            0.0118       0.0107                *
* D0(eV)                            0.0101       0.0091     0.0116     *
* w_e(cm-1)                         29           28                    *
************************************************************************
Options
OrbitalEnergies
EndOptions
   18.00   4
*  s-type ANO's, max 8 functions can be used
   17  8
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
  0.00031986 -0.00009153  0.00002891 -0.00003414  0.00004585 -0.00005908  0.00006634 -0.00014236
  0.00101162 -0.00028988  0.00009148 -0.00010800  0.00013860 -0.00017224  0.00022106 -0.00052873
  0.00217022 -0.00062361  0.00019752 -0.00023336  0.00034359 -0.00047356  0.00040401 -0.00061334
  0.00596295 -0.00171911  0.00054129 -0.00063919  0.00071538 -0.00077626  0.00148240 -0.00441028
  0.01590812 -0.00463124  0.00147220 -0.00173985  0.00279154 -0.00407256  0.00267301 -0.00194067
  0.04404689 -0.01305687  0.00411632 -0.00486972  0.00506694 -0.00501907  0.01199803 -0.03890242
  0.11446022 -0.03553933  0.01137795 -0.01348407  0.02224432 -0.03316642  0.02087202 -0.01372688
  0.25462867 -0.08757056  0.02799526 -0.03336190  0.03370515 -0.03237809  0.08764575 -0.29969548
  0.39847766 -0.17473693  0.05815426 -0.07016498  0.12794475 -0.20561855  0.11878692 -0.07745848
  0.27894996 -0.18579813  0.06315233 -0.07799539  0.02762221  0.05775285  0.25574667 -1.04087967
  0.03833534  0.13690889 -0.04875208  0.08533123  0.03448793 -0.16483706 -0.86160204  5.20491302
  0.00311861  0.63466878 -0.33008541  0.41106055 -1.22758563  2.54805562 -0.95727018 -8.28032544
 -0.00138467  0.38201567 -0.34950342  0.65853089  0.64723387 -4.91913101  4.46002724  8.23064367
  0.00100274  0.00497502  0.34296502 -1.87352676  2.62157101  4.11526441 -7.02920846 -6.51965911
 -0.00064318  0.01173135  0.68110441 -0.00263609 -4.15933685 -0.86214927  7.65145882  4.47582582
  0.00028202 -0.00445592  0.25594259  1.17019883  1.95122385 -1.85306881 -5.90610350 -2.46291628
 -0.00007628  0.00129127  0.00454061  0.04533713  0.23078418  1.63436632  2.46186062  0.79672201
  3
   -119.0876    -12.4089     -1.2863
*  p-type ANO's, max 7 functions can be used
   12  7
1462.4962 354.06731 126.69779 49.989095 20.509295
8.5804641 3.6301049 1.5465280 .66193690 .28424280
.12234630 .04893850
  0.00096179 -0.00027562  0.00033530 -0.00050213  0.00056580 -0.00077700  0.00107698
  0.00620650 -0.00178593  0.00203947 -0.00294051  0.00589560 -0.01077615  0.00040199
  0.02575738 -0.00747423  0.00928265 -0.01422520  0.01379172 -0.01750630  0.03868535
  0.09298040 -0.02756036  0.03158710 -0.04624334  0.09944364 -0.19625065  0.02166043
  0.24391579 -0.07468727  0.09586452 -0.15587703  0.15717538 -0.20218190  0.42525176
  0.41628552 -0.13394216  0.14334393 -0.18393015  0.50838482 -0.90447382 -0.50393441
  0.34411686 -0.11071636  0.17492150 -0.25052126 -0.72163397  3.13993599 -0.30562313
  0.07291779  0.16257537 -0.44863356  1.47928376 -1.08793654 -4.03100912  1.46040590
  0.00351385  0.44876071 -0.73317931 -0.71983062  2.91541791  3.30218685 -2.60898484
  0.00029035  0.41165221  0.50868248 -1.10226063 -2.87787947 -1.72012091  3.53644911
  0.00047604  0.14724752  0.60261538  1.09143690  1.18464259  0.15821840 -3.51377316
 -0.00008546  0.00679005  0.06202452  0.11661164  0.19245329  0.42344521  1.98300436
  2
     -9.5744     -0.5903
*  d-type ANO's, max 5 functions can be used
    5  5
 4.3288417 1.7742302 .72719060 .29804820 .11921930
  0.02788614 -0.13223094  0.16241080 -0.35924543  1.62272446
  0.19375366  0.73404374 -1.51373474 -0.35264136 -1.93062168
  0.60227499  0.32471898  1.83835979  1.33256778  1.55764532
  0.30510349 -0.95567873 -0.71529739 -1.88932579 -1.17388601
  0.02880058 -0.06865988 -0.36836877  1.47039107  0.60763882
  0
*  f-type ANO's, max 4 functions can be used
    4  4
 1.6311740 .82032880 .41254910 .16501960
  0.24540997 -0.86094296  1.57102338 -0.75721616
  0.58076050 -0.04009314 -2.43261178  1.85757691
  0.26421374  0.82611039  1.28663281 -2.17214464
  0.03893417  0.10365855  0.20962617  1.49230148
  0
*  g-type ANO's, max 2 functions can be used
  2   2
1.669228 0.6676911
  0.41565239 -1.14642432
  0.70223781  0.99695421
  0
************************************************************************
/K.ano-rcc.Roos.21s16p5d4f2g.10s9p5d3f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* K Potassium atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and/or 4p orbitals. 1s,2s,2p frozen in CASPT2        *
* Basic primitive: Knut Faegri 19s,14p                                 *
*                  5d   - CASPT2 optimized                             *
* Augmented: 2s with exponents, remove 3 add 5, 0.4 scale factor       *
*            2p with exponents, remove 3 add 5, 0.4 scale factor       *
*            4f with exponents 4/3 times 3d                            *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
* Contraction: State   Field  Method  Weight                           *
*              K(2S)  0.000   CASPT2  1/6                              *
*              K(2P)  0.000   CASPT2  1/6                              *
*              K+     0.000   CASPT2  1/6                              *
*              K2     0.000   CASPT2  1/2                              *
*                                                                      *
* Contraction range: 4s3p - 10s9p5d3f                                  *
* Results(eV)                                                          *
* Contraction      CASPT2(K,2S)     IP     2P                          *
* MB:4s3p         -601.4581201063  4.023  1.452                        *
* DZ:5s4p         -601.4976984209  4.050  1.457                        *
* DZP:5s4p1d      -601.6311033901  4.204  1.580                        *
* TZP:6s5p2d1f    -601.6857531282  4.275  1.628                        *
* QZP:7s6p3d2f    -601.6948363131  4.303  1.639                        *
* Primitive:      -601.6980798485  4.313  1.645                        *
* Expt.                            4.339  1.614                        *
*                                                                      *
* The K dimer: CASPT2 results with 4s,4p active (2el/8 orb) with       *
* and without counterpoise correction (CP).  Contraction: 9s9p4d3f     *
* 3s,3p correlated at the CASPT2 level, no level shift, Focktype=G1    *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)      4.146       4.146       3.901       3.905       3.905     *
* D0(ev)     0.429       0.429       0.456       0.454       0.514     *
* we(cm-1)      82        82          90        89              92     *
************************************************************************
Options
OrbitalEnergies
EndOptions
   19.00   4
*  s-type ANO's, max 10 functions can be used
   21   10
6576347.35 801506.064 156991.234 39650.5519 11842.4664 3994.11134 1473.57334
580.776292 240.864821 104.325248 46.9086480 21.5962921 8.73661744 3.87748401
1.61706826 0.69722865 0.27992003 0.11196801 0.04478720 0.01791488 0.00716595
  0.00004778 -0.00001491  0.00000677 -0.00000082  0.00000397 -0.00000436  0.00000761 -0.00000796  0.00001341 -0.00000262
  0.00017191 -0.00005367  0.00002438 -0.00000295  0.00001422 -0.00001558  0.00002745 -0.00002995  0.00005027 -0.00000984
  0.00052795 -0.00016505  0.00007503 -0.00000908  0.00004436 -0.00004887  0.00008391 -0.00008108  0.00013745 -0.00002730
  0.00152589 -0.00047714  0.00021683 -0.00002621  0.00012421 -0.00013524  0.00024581 -0.00030496  0.00050707 -0.00010078
  0.00438246 -0.00137763  0.00062808 -0.00007607  0.00038064 -0.00042349  0.00069602 -0.00051464  0.00088759 -0.00018720
  0.01268914 -0.00399928  0.00182356 -0.00022011  0.00100912 -0.00108602  0.00208917 -0.00315006  0.00517246 -0.00108555
  0.03596926 -0.01155326  0.00532348 -0.00064512  0.00331520 -0.00373967  0.00584897 -0.00272352  0.00477149 -0.00141616
  0.09424167 -0.03107120  0.01446084 -0.00174101  0.00766618 -0.00819547  0.01675976 -0.02987287  0.04806559 -0.01233794
  0.20902295 -0.07478464  0.03614773 -0.00437594  0.02303110 -0.02666574  0.03960499 -0.00630109  0.00856115 -0.01662603
  0.34315821 -0.14264165  0.07280667 -0.00871404  0.03459803 -0.03698691  0.08722348 -0.20526889  0.31633066 -0.12377701
  0.31896205 -0.18769365  0.10701862 -0.01303816  0.07765642 -0.09744376  0.12460363  0.12027587 -0.23423452 -0.09334845
  0.11175730 -0.03727049  0.01822209 -0.00200107 -0.03250930  0.05717686 -0.01506316 -0.48669914  0.69464665  0.00819899
  0.01998997  0.39572405 -0.31532243  0.03977587 -0.09900926  0.09832050 -0.59229565  2.29575776 -3.96043564  1.82035358
  0.01019602  0.45066416 -0.56691025  0.08709561 -0.69442207  0.90997214 -1.16084417 -2.56867083  7.12580690 -3.95630504
  0.00513176  0.10975008 -0.02495259 -0.00783143  0.66371705 -1.30019121  4.50372079 -0.18315695 -7.78368435  5.07935667
  0.02507941  0.17310753  0.71370914 -0.16176851  1.00028239 -0.78238444 -4.81836234  3.60195196  6.58168676 -5.27326104
  0.01594168  0.11361225  0.43936256 -0.24208771 -0.85550146  2.15936313  1.69619261 -6.00453856 -4.56120796  5.20773695
 -0.00002095 -0.00112018  0.00037823 -0.09604000 -0.30683984 -0.40258094  1.47416901  6.47948268  2.43734885 -5.57422301
 -0.00028575 -0.00102606  0.00089892  0.67293744 -0.82382410 -1.87013012 -2.24299033 -4.52617792 -0.02767199  5.92813555
 -0.00087027 -0.00593249 -0.01506141  0.51845545  1.09474360  1.43884772  1.06606175  1.60565886 -1.67948460 -5.27116837
  0.00005000  0.00042203  0.00141467  0.00503982  0.03565864  0.07199918 -0.02161535  0.01797454  1.32367022  2.61253560
 4
   -134.1327    -14.6009     -1.7608     -0.1482
*  p-type ANO's, max 7 functions can be used
  16   9
17279.2468 3174.66045 908.756177 321.749040 129.240316 56.4303035 26.1275422 12.5208872 6.13523054 3.03952638
1.43973835 0.66918711 0.30400564 0.12160225 0.04864090 0.01945636
  0.00004114 -0.00001258  0.00000224 -0.00001610  0.00001152 -0.00002768  0.00003269 -0.00002808  0.00003247
  0.00028690 -0.00008766  0.00001580 -0.00011182  0.00007468 -0.00014579  0.00017948 -0.00038098  0.00097984
  0.00161741 -0.00049609  0.00008808 -0.00063644  0.00046709 -0.00119305  0.00140778 -0.00077915 -0.00016799
  0.00742847 -0.00228295  0.00041228 -0.00292119  0.00194004 -0.00369330  0.00460948 -0.01074692  0.02918371
  0.02753455 -0.00856331  0.00152143 -0.01106635  0.00821438 -0.02141598  0.02580007 -0.01437727 -0.00180165
  0.08226036 -0.02603816  0.00472584 -0.03383712  0.02259881 -0.04299174  0.05729184 -0.14528145  0.43819376
  0.18923959 -0.06195344  0.01105232 -0.08336865  0.06521018 -0.18374587  0.23289566 -0.11989354 -0.12608842
  0.31719723 -0.10706384  0.01965079 -0.13766045  0.08545990 -0.11232305  0.10309500 -0.56522124  1.79416171
  0.35093629 -0.12827779  0.02206347 -0.14952008  0.11921938 -0.42221055  0.52949315  0.59763749 -5.67163113
  0.19315816 -0.02487120  0.00583571 -0.03249699 -0.07021429  0.90986272 -2.32516475  1.90582645  7.63101502
  0.03327935  0.25571152 -0.06344650  0.81745882 -0.69955782  0.87200197  2.19286266 -4.74889632 -6.70580801
  0.00064764  0.45505537 -0.08107177  0.28880679  0.28750577 -2.21545407  0.12365188  5.79502860  4.75515129
  0.00069489  0.36364677 -0.08193114 -0.75839117  0.75893349  0.96431693 -2.26606241 -4.83536074 -2.78034347
 -0.00010703  0.07863348  0.01438645 -0.35447063 -0.21841942  1.01848718  2.92926460  3.23200753  1.41880515
  0.00004689 -0.00614307  0.34941254 -0.10030418 -1.44224092 -1.55373652 -2.21057929 -1.85769234 -0.69801749
 -0.00002844  0.00237232  0.70986926  0.43430365  1.26040282  0.79736705  0.87771016  0.65298736  0.22697641
  2
    -11.5242     -0.9530
*  d-type ANO's, max 4 functions can be used
    5    5
10.860000 4.311420 1.711633 0.679518 0.269768
 0.01927264 -0.00678761  0.07300839 -0.32474822  1.56916876
  0.02596129 -0.06287876 -0.06778462  1.92146392 -1.45424519
  0.34820516  0.84795424 -1.23373646 -1.92965684  0.90206682
  0.59530861 -0.10102653  1.96880072  1.14807499 -0.50715145
  0.17376937 -0.84619360 -1.25636405 -0.46517490  0.18002848
  0
*  f-type ANO's, max 3 functions can be used
    4    3
5.748560 2.282177 0.906024 0.359691
  0.02995284 -0.11647577  0.09341337
 -0.25732797  0.86026344 -1.20114830
 -0.72880336 -0.07646986  1.61373148
 -0.15739314 -0.78182660 -1.12077271
 0
*  g-type ANO's, max 2 functions can be used
    2    2
1.1325 0.4496
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Ca.ano-rcc.Roos.20s16p6d4f2g.10s9p6d4f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Ca Calcium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. 3p correlated in CASPT2             *
* Basic primitive: 19s,14p - from  Knut Faegri                         *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            2p with exponent 0.40x lowest exponent                    *
*            6d three for 3p correlation and three for 4s              *
*               CASPT2 optimized. The last of these was added          *
*               after the atomic the contraction was made              *
*            4f two for 3p and two for 4s exp. (4/3) times basic 3d    *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*Note: the 3d 1,3,5 correlates the 3p, as does the first 4f.           *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Ca(1S,s2)  0.000  CASPT2  1/6                           *
*              Ca(3P,sp)  0.000  CASPT2  1/6                           *
*              Ca+(2S,s)  0.000  CASPT2  1/6                           *
*              Ca2        0.000  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 5s2p - 9s8p6d4f2g                                 *
* Results(eV)                                                          *
* Contraction      CASPT2(Ca,1S)    IP     3P                          *
* DZ: 5s3p        -199.9517166393  5.860  1.888                        *
* DZP:6s3p2d      -200.0441429964  5.908  1.802                        *
* TZP:7s4p2d      -200.1181307334  5.965  1.875                        *
* QZ2P:8s5p4d2f   -200.1519023980  6.015  1.853                        *
* large:10s9p5d2f -200.1622124207  6.026  1.861                        *
* Primitive:      -200.1623358166  6.026  1.852                        *
* Expt.                            6.111  1.892                        *
*                                                                      *
* The Ca dimer: CASPT2 results with 4s,4p,5s,5p active (2el/16 orb)    *
* with and without counterpoise correction (CP).                       *
* Contraction: 9s8p5d2f                                                *
* 3p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:    CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.   *
* Re(A)         4.480      4.486       4.435        4.449     4.275    *
* De(eV)        0.093      0.091       0.114        0.109      0.13    *
* D0(eV)        0.089      0.088       0.110        0.106              *
* dG(1/2)(cm-1) 54.80      54.38       54.29        53.27              *
* Comment: The primitive basis set gives Re=4.535 A, De=0.083 eV.      *
*          (only 4s,4p active)                                         *
************************************************************************
Options
OrbitalEnergies
EndOptions
   20.00   4
*  s-type ANO's, max 10 functions can be used
   20   10
6809719.36 829347.437 162290.662 41026.8198 12263.7623
4131.35161 1523.09560 602.564047 252.124225 110.346869
49.9958150 22.9719819 9.95680985 4.57299757 2.05419310
0.88535650 0.37372268 0.06601407 0.02635672 0.01054268
  0.00005418 -0.00001587  0.00000546 -0.00000140  0.00000161 -0.00000544  0.00000675 -0.00000678  0.00001540  -0.00002967
  0.00019459 -0.00005701  0.00001961 -0.00000504  0.00000580 -0.00001944  0.00002398 -0.00002455  0.00005823  -0.00009562
  0.00059564 -0.00017473  0.00006014 -0.00001546  0.00001772 -0.00006043  0.00007590 -0.00007371  0.00015387  -0.00038620
  0.00171014 -0.00050229  0.00017283 -0.00004438  0.00005133 -0.00016826  0.00020291 -0.00022102  0.00060056  -0.00052438
  0.00488646 -0.00144260  0.00049701 -0.00012788  0.00014554 -0.00051238  0.00066652 -0.00058766  0.00089642  -0.00456662
  0.01409478 -0.00418635  0.00144141 -0.00036987  0.00043251 -0.00135603  0.00156373 -0.00190711  0.00637058   0.00040091
  0.03964079 -0.01202178  0.00415569 -0.00107016  0.00121031 -0.00442221  0.00603767 -0.00466869  0.00353421  -0.05271702
  0.10186253 -0.03207407  0.01110596 -0.00284797  0.00339449 -0.01000646  0.01111245 -0.01506220  0.06165559   0.04329768
  0.22001700 -0.07625856  0.02676025 -0.00690228  0.00783103 -0.02966967  0.04413806 -0.02711042 -0.01118314  -0.46200359
  0.35031734 -0.14653945  0.05230666 -0.01341015  0.01686787 -0.04233797  0.04520476 -0.07421885  0.43847911   0.46182942
  0.31595287 -0.19228772  0.07224082 -0.01881975  0.02107452 -0.09676674  0.18145378 -0.05139474 -0.40605886  -2.95466625
  0.10252990 -0.02722418  0.00982900 -0.00225524  0.00675605  0.05504830 -0.18008567 -0.06453457  1.46478280   8.06107825
  0.00467469  0.44262959 -0.21136471  0.05574843 -0.07834554  0.03597838  0.06203165  0.52348015 -6.38905985 -10.71639878
  0.00100953  0.56696223 -0.44855891  0.13035605 -0.13583512  1.02987609 -2.40059183  0.99138786 10.37987161   9.23565514
 -0.00038009  0.13438940 -0.04590883  0.00499616 -0.07148181 -0.67196032  5.34999204 -3.84543518 -9.22167740  -5.67252439
  0.00009481  0.00109226  0.71765433 -0.24643484  0.56148895 -2.28027947 -4.83343804  4.75945067  5.55891849   2.75414597
 -0.00009970  0.00133903  0.48903077 -0.35616581  0.08231157  2.82932609  1.89038320 -3.05100549 -2.21098911  -0.95787981
  0.00010041  0.00104252  0.02497701  0.75381770 -2.08268048 -1.44670717  0.62490873  2.72211417  0.84586878   0.30065144
  0.00007260  0.00122259 -0.00048584  0.42781919  1.93798328  0.53904673 -1.96663683 -3.73525553 -0.75385751  -0.23488932
  0.00000616 -0.00002047  0.00198045 -0.00685962  0.02484691  0.24482451  1.49441676  2.17538803  0.31856260   0.08602401
   4
   -150.1084    -16.9632     -2.2616     -0.1963
*  p-type ANO's, max 8 functions can be used
   16   9
21599.8143 3884.20155 1096.96697 385.187516 153.934262
66.9982541 30.9708648 14.8465963 7.28779623 3.62364204
1.73391125 0.81737794 0.37811791 0.15762725 0.06305090
0.02522036
  0.00003889 -0.00001269  0.00000307 -0.00001408  0.00001429 -0.00002481  0.00003443 -0.00003013  0.00002221
  0.00026395 -0.00008602  0.00002096 -0.00009511  0.00009305 -0.00013683  0.00015014 -0.00040516  0.00098588
  0.00147365 -0.00048251  0.00011642 -0.00053666  0.00055310 -0.00101854  0.00151501 -0.00074009 -0.00097915
  0.00679959 -0.00222855  0.00054393 -0.00247111  0.00240970 -0.00345762  0.00361168 -0.01146336  0.02958034
  0.02549151 -0.00846279  0.00204350 -0.00948622  0.00986061 -0.01851415  0.02823207 -0.01348716 -0.01995647
  0.07733775 -0.02610214  0.00639712 -0.02952171  0.02913578 -0.04259225  0.04717528 -0.16294784  0.45821095
  0.18169209 -0.06357162  0.01541409 -0.07463749  0.08097763 -0.16600866  0.27506737 -0.13582963 -0.19370828
  0.31208695 -0.11259824  0.02790305 -0.12621865  0.11890321 -0.12705258  0.00523850 -0.62524266  1.92336113
  0.35515136 -0.13900506  0.03328359 -0.13901822  0.14301199 -0.34812680  0.75164282  0.80354958 -5.92283668
  0.20311430 -0.03188918  0.00814677 -0.01203163 -0.07532360  0.72943675 -2.56518932  1.75428804  8.14595923
  0.03724650  0.26166228 -0.08186756  0.68129550 -0.82755565  1.03154161  2.18941400 -4.85565102 -7.44525826
  0.00047360  0.47844015 -0.12887124  0.29990651  0.18193316 -2.28131239  0.41837931  6.07852645  5.52164073
  0.00049619  0.34455883 -0.14496404 -0.60722153  1.10593928  0.90762771 -2.61253055 -5.10790973 -3.39483975
 -0.00017935  0.05995371  0.13595914 -0.55224751 -0.56775104  1.19310495  3.08612576  3.33016918  1.78635795
  0.00006191 -0.00194113  0.64051403  0.02202558 -1.02773331 -1.80124819 -2.28026877 -1.85122678 -0.87032978
 -0.00001592  0.00104681  0.36146036  0.58807794  1.16971958  0.98200619  0.94347471  0.66481819  0.28999681
  2
    -13.6372     -1.3389
*  d-type ANO's, max 6 functions can be used
    6    6
2.798365  1.097115  0.430130 0.168635 0.0661143 0.02644572
  0.22069335 -0.10202144  0.44262918 -0.62519792  1.03630484 -0.88611462
  0.60200830 -0.28755802  0.47509874  0.32803011 -1.43772944  1.66541676
  0.31476522  0.14398142 -1.08476454  0.68555415  0.85350675 -2.11430319
  0.00177800  0.35679331  0.03410193 -1.19173279  0.24587708  2.32355189
  0.02641396  0.56967632  0.37947095  0.25264677 -1.14441336 -1.99020559
 -0.00092712  0.12971610  0.21157840  0.63566161  1.02116551  1.04632311
  0
*  f-type ANO's, max 4 functions can be used
   4     4
3.731153 1.462819 0.224846 0.0881523
  0.02864967 -0.17672116  0.39779993 -1.20835821
  0.92380086 -0.21756636 -0.08292574  0.90042729
  0.23945346  0.87399760 -0.77955844 -0.53802660
 -0.08340350  0.15237740  1.19223892  0.44589394
  0
*  g-type ANO's, max 4 functions can be used
   2     2
1.8285 0.2810
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Sc.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d5f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Sc Scandium atom                                                     *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2          *
* 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.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Sc 2D(d1s2)  0.000  CASPT2   0.250                      *
*              Sc 4F(d2s1)  0.000  CASPT2   0.250                      *
*              Sc+ 3D(d1s1) 0.000  CASPT2   0.250                      *
*              Sc 2D(d1s2)  0.010  CASPT2   0.250                      *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d5f4g2h                            *
* Results(eV)                                                          *
* Contraction              CASPT2(Sc,2D)    2D     IP     EA (ds2p, 3F)*
* MB: 4s3p1d		 -763.38290367    2.837   6.527 	       *
* DZP:5s4p2d1f  	 -763.54916130    1.599   6.407 	       *
* TZP:6s5p3d2f1g	 -763.60845374    1.385   6.428 	       *
* QZP:7s6p4d3f2g	 -763.63016227    1.319   6.449  -0.29         *
* large:10s9p8d5f4g	 -763.63981345    1.304   6.567  -0.12         *
* Primitive 	         -763.64033261    1.304   6.471  -0.07	       *
* Expt:  				  1.427   6.561   0.19 	       *
* Comment: the basis set is not diffuse enough for Sc-                 *
************************************************************************
Options
OrbitalEnergies
EndOptions
   21.00   5
*  s-type ANO's, max 10 functions can be used
   21  10
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
  0.00011728 -0.00003471  0.00001218 -0.00000306  0.00000594 -0.00001460  0.00001860 -0.00001672  0.00002771 -0.00001965
  0.00035022 -0.00010374  0.00003642 -0.00000916  0.00001776 -0.00004355  0.00005612 -0.00005224  0.00008725 -0.00005896
  0.00100037 -0.00029671  0.00010417 -0.00002620  0.00005079 -0.00012528  0.00015687 -0.00013244  0.00021617 -0.00016691
  0.00272442 -0.00081031  0.00028468 -0.00007155  0.00013891 -0.00033821  0.00044921 -0.00045863  0.00078315 -0.00046924
  0.00749811 -0.00224151  0.00078746 -0.00019817  0.00038383 -0.00095667  0.00114908 -0.00081125  0.00125095 -0.00123507
  0.02067573 -0.00624956  0.00220000 -0.00055276  0.00107464 -0.00258669  0.00360179 -0.00417338  0.00734378 -0.00377402
  0.05480214 -0.01696298  0.00598016 -0.00150640  0.00291690 -0.00737208  0.00845187 -0.00449790  0.00613497 -0.00923796
  0.13054551 -0.04261445  0.01513268 -0.00380406  0.00741625 -0.01765205  0.02608477 -0.03418491  0.06213507 -0.02832463
  0.25655092 -0.09373538  0.03364383 -0.00850046  0.01648952 -0.04273288  0.04617857 -0.01220084  0.00825400 -0.05305504
  0.35761472 -0.16537455  0.06118742 -0.01543770  0.03042801 -0.07113254  0.12228523 -0.19820214  0.38443942 -0.15673591
  0.26545232 -0.17679755  0.06829175 -0.01748820  0.03415112 -0.09941864  0.07235800  0.13544284 -0.34716382 -0.03285802
  0.06018972  0.06034730 -0.02508212  0.00669710 -0.01690760  0.10169267 -0.06517890 -0.39381087  0.77618288  0.29535196
 -0.00132919  0.50843853 -0.27355616  0.07215728 -0.14209177  0.27118188 -0.81656876  2.12276223 -4.64767545  1.69673141
  0.00199458  0.49715342 -0.43427156  0.12380854 -0.28512267  1.04318257 -0.68740036 -2.43293369  8.71236853 -4.80659461
 -0.00092625  0.09009201  0.07490723 -0.03251648  0.21523096 -1.87674167  4.81357313 -0.42971678 -9.60558631  6.95292032
  0.00042361 -0.00278433  0.71053805 -0.24478653  0.71295477 -0.81959128 -5.93754440  3.51968613  7.15994674 -6.92084726
 -0.00018017  0.00226375  0.43702967 -0.32729512 -0.14094746  2.42977897  2.71278032 -3.83765549 -2.98910010  4.54521752
  0.00009340 -0.00070124  0.02690250  0.36396253 -1.95431103 -1.39953682  1.41129934  5.92935473  0.12899995 -6.81085091
 -0.00009150  0.00072076 -0.01205279  0.60362214  0.92097610 -0.17597975 -3.24517285 -6.62574886  2.03260392 10.16693121
  0.00003978 -0.00029228  0.00584327  0.20820856  0.77101910  0.77538331  1.74648924  2.05569618 -3.06404879 -7.33174186
 -0.00000932  0.00007042 -0.00104450  0.00778368  0.09528072  0.05343629  0.01747723  0.44830391  1.66902293  2.75520485
  4
   -166.8194    -19.2606     -2.5908     -0.2116
*  p-type ANO's, max 9 functions can be used
   15  9
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
  0.00031043 -0.00010416  0.00008491 -0.00015494  0.00016950 -0.00028154  0.00085191 -0.00121517  0.00716902
  0.00195227 -0.00065561  0.00017473 -0.00075910 -0.00093345 -0.00107785  0.00033474  0.00317872 -0.00523866
  0.00990042 -0.00334890  0.00120826 -0.00387650 -0.00270416 -0.00665440  0.01248808  0.01410244  0.00988889
  0.03862171 -0.01320737  0.00464544 -0.01630308 -0.01320164 -0.02429992  0.01835725  0.02861976  0.06323058
  0.11640280 -0.04099372  0.01406377 -0.04750004 -0.03852082 -0.08664672  0.17083297  0.25459798  0.03718208
  0.25538719 -0.09302893  0.03357192 -0.12225418 -0.10284026 -0.19437255  0.10598729  0.11692039  0.53932964
  0.37949204 -0.14698909  0.04890972 -0.14600429 -0.10314247 -0.24752567  0.72741146  0.95930772 -0.83844203
  0.30782242 -0.11110444  0.04600417 -0.19913141 -0.14006192  0.02212708 -1.63786510 -3.79312801 -0.16240387
  0.08641751  0.15910483 -0.08824838  0.58468572  0.77563834  1.76179199  0.18188703  5.50735029  1.68023375
  0.00261644  0.46773335 -0.20090711  0.74153522 -0.03231213 -2.06755878  2.26999541 -5.00861330 -2.78076595
  0.00125392  0.42923900 -0.15707544 -0.86011413 -1.05251326  0.21640766 -3.39798734  3.19218077  3.22712274
 -0.00045352  0.10625437  0.15390666 -0.58654038  0.56123764  1.47640693  2.86307699 -1.29611815 -3.40067930
  0.00023010 -0.00236794  0.68276987  0.37088444  0.87346781 -1.55236390 -1.40807591 -0.15617746  3.56143629
 -0.00010934  0.00286464  0.28421635  0.30433955 -0.84394493  0.45040687 -0.04542150  0.96704603 -3.19375410
  0.00003433 -0.00082416  0.01667337  0.05958224 -0.35300275  0.37691032  0.50248704 -0.75538688  1.69277261
  2
    -15.6810     -1.5712
*  d-type ANO's, max 8 functions can be used
   10   8
110.2197 32.80041 12.31300 5.063819 2.225547 0.992343 0.436361 0.185705
0.073441 0.029376
  0.00093122 -0.00048128  0.00049844 -0.00154843  0.00417297 -0.01309963  0.02360489 -0.05070486
  0.00734882 -0.00331189  0.00370177 -0.02995173  0.06492716 -0.07299145  0.05621146 -0.34801601
  0.03080858 -0.01255705  0.02259298 -0.06330481  0.14000641 -0.39970259  0.68362158 -0.96710700
  0.09100585 -0.02704299  0.08396921 -0.42177827  0.90900676 -0.57646204 -0.69638238  2.27883867
  0.20274797 -0.33488088 -0.63640460 -0.75589902 -0.95364784  1.75493639 -0.19445327 -2.76046733
  0.30299169 -0.41812206 -0.14944060  1.31993472 -0.15066619 -2.06137162  1.36145524  2.60807601
  0.32889815  0.07446593  0.81895922 -0.18152779  1.07167802  1.38500360 -2.21485604 -2.14982282
  0.28080470  0.42117889  0.16041512 -0.61799210 -0.98384121 -0.12866967  2.41022449  1.54717091
  0.13285124  0.40589049 -0.60935095  0.31090988 -0.03208102 -0.86253201 -2.03248799 -0.95279744
  0.01495124  0.08785959 -0.24066336  0.24354919  0.64143990  0.85979279  1.10799462  0.40957883
  1
     -0.3376
*  f-type ANO's, max 5 functions can be used
    6 	5
2.8415 1.1263 0.4464 0.1769 0.0701 0.0278
  0.24932834 -0.39758939  0.84207781 -0.94777243  0.36376005
  0.57169927 -0.42574637 -0.50399270  1.49009619 -0.79688820
  0.29935518  0.58831549 -0.53881259 -1.28265386  1.26874594
  0.12779683  0.39904303  0.67511398  0.37931282 -1.56053494
  0.02107483  0.14553485  0.20233368  0.39444103  1.03865555
  0.00181049 -0.00067927  0.04617817  0.08694789  0.23825206
  0
*  g-type ANO's, max 4 functions can be used
    4   4
1.6071 0.6317 0.2483 0.0976
  0.84046300 -0.73348366  0.57479553 -0.19836862
  0.20953413  0.79893763 -1.19437940  0.63281786
  0.09751417  0.34342990  0.94025214 -1.22380958
  0.00040118  0.16154183  0.24915257  1.23530093
  0
*  h-type ANO's, max 2 functions can be used
    2   2
2.0089 0.7896
  0.82018641 -0.81775737
  0.29226665  1.12071989
  0
************************************************************************
/Ti.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Ti Titanium atom                                                     *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2          *
* 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.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Ti 3F(d2s2)  0.000  CASPT2  0.200		       *
*              Ti 1D(d2s2)  0.000  CASPT2  0.200		       *
*              Ti 5F(d3s1)  0.000  CASPT2  0.200		       *
*              Ti+ 4F(d2s1) 0.000  CASPT2  0.200		       *
*              Ti 3F(d2s2)  0.010  CASPT2  0.200		       *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV) Active space: 3d,3d',4s,4p                               *
* Contraction            CASPT2(Ti,3F)   1D      5F      IP      EA    *
* MB: 4s3p1d		-852.83073569	0.960	2.537	6.765  -3.874  *
* DZP:5s4p2d1f  	-852.98141424	0.846	1.049	6.709  -1.294  *
* TZP:6s5p3d2f1g	-853.09932953	0.724	0.730	6.752  -0.439  *
* QZP:7s6p4d3f2g	-853.12995237	0.649	0.695	6.784  -0.238  *
* large:10s9p8d5f4g	-853.15005243	0.737	0.704	6.826  -0.093+ *
* Primitive 	        -853.15216878	0.769	0.728	6.841	  -    *
* Expt:  				0.871	0.805	6.828   0.079  *
* Comment: Ti-, d3s2 4F, no spin-orbit correction                      *
* + Imaginary shift 0.05, not enough diffuse functions.                *
************************************************************************
Options
OrbitalEnergies
EndOptions
   22.00   5
*  s-type ANO's, max 10 functions can be used
   21  10
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
  0.00012317 -0.00003680  0.00001314 -0.00000326  0.00000759 -0.00001433  0.00001811 -0.00002096   0.00003399 -0.00000879
  0.00036554 -0.00010930  0.00003904 -0.00000969  0.00002257 -0.00004253  0.00005400 -0.00006505   0.00010457 -0.00002409
  0.00103588 -0.00031017  0.00011078 -0.00002751  0.00006386 -0.00012114  0.00015192 -0.00016379   0.00026960 -0.00008358
  0.00279034 -0.00083787  0.00029947 -0.00007434  0.00017372 -0.00032488  0.00041795 -0.00056098   0.00088672 -0.00014184
  0.00758506 -0.00228967  0.00081827 -0.00020322  0.00046973 -0.00090138  0.00111147 -0.00097480   0.00167221 -0.00078699
  0.02068932 -0.00631478  0.00226184 -0.00056153  0.00131968 -0.00243629  0.00320160 -0.00502028   0.00781274 -0.00055972
  0.05449467 -0.01703492  0.00610943 -0.00151811  0.00349189 -0.00680769  0.00825330 -0.00519181   0.00968466 -0.00748713
  0.12954838 -0.04268958  0.01542823 -0.00383425  0.00908121 -0.01654666  0.02240726 -0.04100772   0.06378316 -0.00035820
  0.25485025 -0.09396232  0.03431662 -0.00854803  0.01955805 -0.03920637  0.04683462 -0.01280622   0.03394914 -0.05697074
  0.35683821 -0.16612908  0.06260810 -0.01563864  0.03787551 -0.06750773  0.09981931 -0.23958267   0.38538476  0.02184453
  0.26751159 -0.17908936  0.07044192 -0.01772723  0.03933582 -0.09004351  0.09613448  0.17145332  -0.25481747 -0.22751408
  0.06195837  0.05738134 -0.02421182  0.00616375 -0.01260866  0.08090301 -0.11645882 -0.51272601   0.51359724  0.73956023
 -0.00118371  0.50996669 -0.28245158  0.07434263 -0.18987853  0.28175798 -0.56862562  2.62256234  -4.79153950 -0.56962240
  0.00194823  0.49833088 -0.44183360  0.12361403 -0.32565756  0.95166721 -1.04479567 -3.02985092   9.83168905 -0.37064823
 -0.00090610  0.09038642  0.08932055 -0.03457022  0.23229480 -1.77789878  4.88525435 -0.27373871 -11.77264614  1.34640074
  0.00040705 -0.00258088  0.72058523 -0.25599053  1.02546936 -0.75232132 -5.57516098  3.74707491   9.75816860 -1.77896281
 -0.00017073  0.00222186  0.42331750 -0.30501912 -0.52364155  2.39596864  2.29434963 -4.05430432  -4.99745672  1.48044350
  0.00008299 -0.00067120  0.02276388  0.38640526 -1.93317484 -1.64840374  1.94697355  6.27819904   3.74237030 -3.53519080
 -0.00008098  0.00064246 -0.01070251  0.59579040  1.31112274 -0.04430021 -4.17920391 -7.83822294  -3.67578917  6.79556957
  0.00003608 -0.00028426  0.00473925  0.19644917  0.45686216  0.91680914  2.56920098  3.74116222   1.21092060 -6.55303540
 -0.00000867  0.00006818 -0.00093904 -0.00127771  0.07580526  0.01037959 -0.26822230 -0.44067015   0.08534840  3.15952842
  4
   -184.3952    -21.6486     -2.9047     -0.2226
*  p-type ANO's, max 9 functions can be used
   15  9
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
  0.00031626 -0.00010872  0.00003824 -0.00012819  0.00011172 -0.00012977  0.00025051 -0.00037246  0.00034114
  0.00193961 -0.00066722  0.00023879 -0.00082617  0.00071219 -0.00078936  0.00103424 -0.00079739  0.00201690
  0.00977044 -0.00338660  0.00118768 -0.00396559  0.00349270 -0.00411195  0.00854734 -0.01370515  0.01157828
  0.03810385 -0.01335155  0.00479866 -0.01676465  0.01465581 -0.01626815  0.02088535 -0.01543634  0.04504522
  0.11523205 -0.04161245  0.01463528 -0.04938659  0.04495762 -0.05384044  0.11919229 -0.20633630  0.19047364
  0.25429609 -0.09507236  0.03481482 -0.12669410  0.11720784 -0.13098876  0.15342971 -0.05329493  0.30363463
  0.37970141 -0.15119269  0.05209562 -0.15729800  0.12530425 -0.15392437  0.45291565 -0.94160517  0.39864634
  0.30834524 -0.11253330  0.04654766 -0.20157609  0.12280313 -0.06269504 -0.67897434  2.71037486 -3.06696245
  0.08696472  0.16532336 -0.09251995  0.63069171 -0.98107966  1.19282253 -1.20253715 -2.53171191  5.36665894
  0.00287816  0.47333453 -0.20846919  0.73580838  0.42749608 -1.06659468  2.89438244  0.48573770 -5.92291665
  0.00128131  0.42289750 -0.16000112 -0.93877014  0.92642770 -0.34377833 -2.44587589  1.62810417  5.06123786
 -0.00041795  0.10165550  0.17255858 -0.56808502 -1.03465653  1.03416131  0.60395736 -2.83249097 -3.84669989
  0.00022087 -0.00229805  0.71715832  0.49410830  0.01842836 -0.13948481  1.19782912  3.06756929  2.80018508
 -0.00010586  0.00251121  0.24360236  0.23071675 -0.00118973 -1.24724493 -1.75724787 -2.28365082 -1.69279370
  0.00003303 -0.00074868 -0.00394701  0.02022856  0.80346715  1.32598656  0.82272702  0.83302581  0.57379603
  2
    -17.8164     -1.7968
*  d-type ANO's, max 8 functions can be used
   10   8
134.3565 40.04189 15.12976 6.276990 2.781410 1.253602 0.557405 0.239759
0.095287 0.038115
  0.00089896 -0.00083752  0.00019934 -0.00280896  0.00446721 -0.01015974  0.02050557 -0.04658914
  0.00723903 -0.00617251  0.00019435 -0.03476724  0.05623668 -0.06550602  0.04465908 -0.30913607
  0.03124217 -0.02901001  0.00256716 -0.11283594  0.17623704 -0.33248418  0.65086305 -1.09140076
  0.09363171 -0.07066580 -0.03369420 -0.48897925  0.81978278 -0.65971075 -0.56089879  2.45039984
  0.20443835 -0.26661009  0.51731236 -0.63409627 -0.99677646  1.94472379 -0.42894253 -2.87610669
  0.30664412 -0.34862343  0.30623308  1.24594328 -0.19424181 -2.27438937  1.59756568  2.61227088
  0.33210953 -0.02932713 -0.78758063 -0.12766027  1.30911971  1.52099127 -2.35856543 -2.06416011
  0.26831892  0.40768679 -0.32604092 -0.62020323 -1.22106613 -0.21100101  2.46689460  1.44821722
  0.12527706  0.47148833  0.63516569  0.29573043  0.14358484 -0.83607517 -2.07764140 -0.91194908
  0.01599311  0.11527172  0.24238653  0.16844066  0.53818751  0.87469937  1.16368538  0.42140392
  1
  -0.4318
*  f-type ANO's, max 6 functions can be used
    6 	6
4.2464 1.6831 .6671 .2644 .1048 .0415
  0.12281797 -0.17995035  0.44821853 -1.01112352  0.81537297 -0.18669170
  0.48112321 -0.60811483  0.36935777  0.99751121 -1.34148872  0.39320831
  0.42294906  0.24422515 -1.04524937 -0.17606483  1.56218474 -0.69398127
  0.20575283  0.51214374  0.41078168 -0.65695265 -1.41634306  1.17147716
  0.06744812  0.28103372  0.40202786  0.65116746  0.61047176 -1.62491988
  0.00932721  0.05131100  0.12974150  0.15094984  0.31513294  1.35122409
  0
*  g-type ANO's, max 4 functions can be used
    4   4
2.4017 .9440 .3710 .1458
  0.59077386 -0.72173132  0.78953672 -0.34739954
  0.46198525  0.34859672 -1.19346228  0.86551367
  0.14412198  0.54563093  0.56563710 -1.36732256
  0.04639789  0.24376809  0.42496691  1.17109042
  0
*  h-type ANO's, max 2 functions can be used
    2   2
3.0021 1.1800
  0.60757892 -0.98605512
  0.54482267  1.02206903
  0
************************************************************************
/V.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* V Vanadium atom                                                      *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2          *
* 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.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              V 4F(d3s2)  0.000  CASPT2  0.200		               *
*              V 6D(d4s1)  0.000  CASPT2  0.200		               *
*              V+ 5D(d4s0) 0.000  CASPT2  0.200		               *
*              V- 5D(d4s2) 0.000  CASPT2  0.200		               *
*              V 4F(d3s2)  0.010  CASPT2  0.200		               *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d)          *
* Contraction            CASPT2(V,4F)     6D         IP      EA        *
* MB: 4s3p1d		 -948.18472939   1.016      6.805   -1.699     *
* DZP:5s4p2d1f  	 -948.42454747   0.193      6.864    0.131     *
* TZP:6s5p3d2f1g	 -948.53092457   0.084      6.594    0.491     *
* QZP:7s6p4d3f2g	 -948.56960491   0.078      6.620    0.559     *
* large:10s9p8d5f4g	 -948.59449807   0.100      6.637    0.587     *
* Primitive 	         -948.59518492   0.101      6.638    0.587     *
* Expt:  				 0.245      6.732    0.525     *
* Comment: V-, d4s2 5D, no spin-orbit correction                       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   23.00   5
*  s-type ANO's, max 10 functions can be used
   21  10
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
  0.00012948 -0.00003901  0.00001405 -0.00000317  0.00000407 -0.00001450  0.00001381 -0.00002274  0.00001926 -0.00003372
  0.00038208 -0.00011522  0.00004151 -0.00000936  0.00001203 -0.00004282  0.00004075 -0.00006865  0.00005996 -0.00010230
  0.00107496 -0.00032467  0.00011696 -0.00002638  0.00003384 -0.00012079  0.00011530 -0.00018263  0.00014609 -0.00026809
  0.00286669 -0.00086833  0.00031302 -0.00007057  0.00009086 -0.00032245  0.00030579 -0.00054962  0.00052118 -0.00083573
  0.00770350 -0.00234619  0.00084572 -0.00019084  0.00024413 -0.00087603  0.00084172 -0.00120143  0.00079238 -0.00169623
  0.02079278 -0.00640358  0.00231351 -0.00052149  0.00067381 -0.00237774  0.00223931 -0.00446713  0.00474288 -0.00705045
  0.05441135 -0.01716466  0.00620981 -0.00140244  0.00178831 -0.00646862  0.00628134 -0.00778397  0.00342798 -0.01031450
  0.12901235 -0.04289450  0.01563911 -0.00352785  0.00457986 -0.01608040  0.01506661 -0.03377496  0.03978423 -0.05613508
  0.25379742 -0.09439851  0.03478863 -0.00787900  0.01000916 -0.03676928  0.03647079 -0.03606713  0.00057518 -0.04295493
  0.35625600 -0.16707698  0.06355896 -0.01439982  0.01894142 -0.06620562  0.06214819 -0.17721064  0.24548744 -0.33348200
  0.26871717 -0.18084913  0.07186446 -0.01647727  0.02048627 -0.08095280  0.08737780  0.01849499 -0.23378137  0.16942170
  0.06302411  0.05662321 -0.02425207  0.00573903 -0.00619923  0.05353183 -0.10017585 -0.18491561  0.62475628 -0.32922889
 -0.00112494  0.51263665 -0.28933738  0.06884586 -0.09440141  0.30428096 -0.26902432  1.63005367 -3.04358903  4.29984722
  0.00191363  0.49766194 -0.44422145  0.11319684 -0.15300222  0.79517293 -1.00739080 -0.61400823  4.86112407 -9.15368685
 -0.00088901  0.08966571  0.10545804 -0.03689110  0.07724335 -1.24489736  2.91908636 -3.98621700 -3.86266178 11.25665260
  0.00039618 -0.00243030  0.71465146 -0.22694062  0.41762436 -1.16128750 -1.72720538  6.64667625  1.16424236 -9.62704733
 -0.00016285  0.00221540  0.41811969 -0.26871847  0.07927083  1.87138227 -0.88843711 -4.48414100  1.02463087  5.20665932
  0.00007557 -0.00057641  0.02489953  0.28234589 -1.05510740  0.45490844  3.46228669  2.41248644 -4.83434565 -4.98112115
 -0.00007302  0.00060410 -0.01112400  0.57057434 -0.10702211 -1.39937891 -3.20020528 -0.79670379  8.45424533  6.43312253
  0.00003331 -0.00024602  0.00628057  0.24466192  0.42042698  0.17232374 -0.08574470 -1.20982291 -6.66148568 -4.07806745
 -0.00000825  0.00006682 -0.00095026  0.07991943  0.74808385  0.57177749  0.92852369  0.88911366  2.43600084  1.29339440
  4
   -202.8621    -24.4289     -3.2247     -0.2334
*  p-type ANO's, max 9 functions can be used
   15  9
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
  0.00032371 -0.00011276  0.00003402 -0.00012163  0.00010008 -0.00019531  0.00022514 -0.00034033  0.00038021
  0.00193724 -0.00067542  0.00020639 -0.00075866  0.00063326 -0.00109254  0.00079152 -0.00071699  0.00204257
  0.00968846 -0.00340332  0.00102489 -0.00364845  0.00300419 -0.00608245  0.00762562 -0.01220651  0.01264723
  0.03774763 -0.01340941  0.00411408 -0.01524904  0.01285554 -0.02227160  0.01559529 -0.01342625  0.04491240
  0.11444041 -0.04190393  0.01266689 -0.04546480  0.03806367 -0.08076088  0.10796557 -0.18218678  0.20556356
  0.25370110 -0.09630733  0.03003678 -0.11526946  0.10099912 -0.17847538  0.10757403 -0.05031687  0.30811075
  0.37997543 -0.15366621  0.04594118 -0.15213463  0.11511575 -0.25447305  0.45288741 -0.86496005  0.50196843
  0.30835165 -0.11264046  0.03809913 -0.17389634  0.14470709  0.01180761 -0.79946031  2.33030868 -3.37679713
  0.08714081  0.16995361 -0.07903877  0.54542662 -0.71970745  1.68998709 -0.67273101 -1.82159552  5.71219721
  0.00313832  0.47132669 -0.17628106  0.67364730 -0.15706844 -1.85396049  2.29326177 -0.32366664 -6.07251024
  0.00134573  0.41881449 -0.12752231 -0.70032964  1.10938773 -0.02103119 -2.28419309  2.24839440  4.94565963
 -0.00037039  0.10554730  0.10667692 -0.58708273 -0.30682590  1.46128071  0.91125846 -3.16070248 -3.52821952
  0.00022150 -0.00215412  0.56779819  0.10153989 -1.05182665 -1.10230932  0.84934095  3.22629432  2.40013789
 -0.00010353  0.00264871  0.40184223  0.40711371  0.66184979 -0.16545630 -1.91157810 -2.53348269 -1.41337220
  0.00003153 -0.00082512  0.07017779  0.13488839  0.46393747  0.65749830  1.34379514  1.16347855  0.52520252
  2
    -20.0609     -2.0240
*  d-type ANO's, max 8 functions can be used
   10   8
155.8527 46.49771 17.62999 7.354672 3.274051 1.482482 0.661351 0.284826
0.112899 0.045160
  0.00087674 -0.00088350  0.00086039 -0.00223792  0.00354989 -0.00629620  0.01713096 -0.04548719
  0.00713155 -0.00670878  0.00572103 -0.02364143  0.04781117 -0.06490533  0.04529675 -0.24845082
  0.03121985 -0.03168021  0.02991423 -0.08870259  0.15079605 -0.23773536  0.57252774 -1.26167264
  0.09430060 -0.08417721  0.05513010 -0.32722894  0.72758258 -0.86922563 -0.09709192  2.63238545
  0.20402959 -0.25205941  0.44976061 -0.60632698 -0.35064210  1.89602250 -1.31180699 -2.96479088
  0.30345052 -0.31751105  0.23985957  0.79239491 -0.96862093 -1.49983986  2.56833634  2.55846283
  0.32554904 -0.04679054 -0.60303981  0.41280429  1.26553428  0.10823429 -3.03423692 -1.88251106
  0.26826185  0.34776256 -0.37149616 -0.68982325 -0.32673658  1.12103910  2.63472910  1.19792911
  0.13633271  0.45179959  0.32122692 -0.20217541 -0.73139433 -1.45205536 -1.77756785 -0.65568645
  0.02651708  0.22726098  0.52020827  0.61302997  0.77597725  0.84576973  0.78059441  0.25580737
  1
     -0.5004
*  f-type ANO's, max 6 functions can be used
    6 	6
5.9066 2.3412 .9279 .3678 .1458 .0578
  0.07047202 -0.09277495  0.22465606 -0.61121870  1.08952600 -0.58806183
  0.38655031 -0.58481730  0.67689067  0.08193073 -1.32849447  0.98278414
  0.48045406 -0.01552132 -0.90547641  0.81387835  0.93755283 -1.30108658
  0.26238154  0.50456977 -0.01571919 -1.10116867 -0.24710264  1.63987798
  0.10125716  0.36106983  0.47191612  0.37379282 -0.52614517 -1.70567262
  0.02013715  0.12262722  0.28238716  0.47633916  0.70678585  1.07216584
  0
*  g-type ANO's, max 4 functions can be used
    4   4
3.3406 1.3130 .5161 .2028
  0.41015760 -0.62499559  0.86772616 -0.54968883
  0.58350211  0.02021418 -0.96435774  1.11263659
  0.19872809  0.59292039  0.12107671 -1.44999611
  0.07505598  0.34803248  0.62505513  1.04689262
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.6412 0.6451
  0.95766170 -0.65143445
  0.07926809  1.15550827
  0
************************************************************************
/Cr.ano-rcc.Roos.21s15p10d6f4g2h.10s10p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Cr Chromium atom                                                     *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* 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.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Cr 7S(d5s)   0.000  CASPT2   0.250                      *
*              Cr 5D(d4s2)  0.000  CASPT2   0.250                      *
*              Cr+ 5D(d5)   0.000  CASPT2   0.250                      *
*              Cr 7S(d5s)   0.010  CASPT2   0.250                      *
*                                                                      *
* Contraction range: 4s2p1d - 10s10p8d6f4g2h                           *
* Results(eV)                                                          *
* Contraction              CASPT2(Cr,7S)    5D      IP       EA        *
* MB: 4s2p1d        	 -1049.66487706   1.736   5.960(+)	       *
* DZP:5s3p2d1f      	 -1049.94616864   1.208   6.542 	       *
* TZP:6s4p3d2f1g      	 -1050.10326645   1.278   6.669 	       *
* QZP:7s5p4d3f2g   	 -1050.14283221   1.219   6.732 	       *
* large:10s10p8d6f4g  	 -1050.17463027   1.163   6.757     0.557      *
* Primitive:      			  1.161   6.761 	       *
* Expt.(J-averaged)                       1.003   6.763     0.666      *
* (+) only 3d,4s,4p active                                             *
* An imaginary level shift of 0.05 was used                            *
* Polarizability:  (FFPT/CASPT2) 78.40 (CRC:78.3+-19.6)                *
************************************************************************
Options
OrbitalEnergies
EndOptions
   24.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
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
  0.00009145 -0.00002777  0.00001008 -0.00000231  0.00000841 -0.00000937  0.00001168 -0.00001255   0.00002238  -0.00004046
  0.00026397 -0.00008020  0.00002913 -0.00000666  0.00002426 -0.00002706  0.00003342 -0.00003529   0.00006357  -0.00012619
  0.00071915 -0.00021881  0.00007950 -0.00001820  0.00006656 -0.00007392  0.00009358 -0.00010323   0.00018158  -0.00027785
  0.00182969 -0.00055767  0.00020253 -0.00004627  0.00016766 -0.00018807  0.00022562 -0.00022500   0.00041735  -0.00107697
  0.00464661 -0.00142306  0.00051770 -0.00011880  0.00043756 -0.00048189  0.00063710 -0.00075526   0.00128873  -0.00103754
  0.01191432 -0.00367131  0.00133402 -0.00030397  0.00109160 -0.00123941  0.00139806 -0.00120903   0.00240264  -0.00976179
  0.03051981 -0.00956592  0.00349204 -0.00080427  0.00299320 -0.00325615  0.00457552 -0.00592697   0.00983009   0.00029021
  0.07453104 -0.02405646  0.00878058 -0.00199471  0.00709750 -0.00818984  0.00857139 -0.00588598   0.01323735  -0.08624978
  0.16204338 -0.05612927  0.02075077 -0.00480670  0.01815688 -0.01949843  0.02954674 -0.04187568   0.06849793   0.04906684
  0.28541512 -0.11301032  0.04220117 -0.00955580  0.03358117 -0.03994725  0.03681459 -0.01243911   0.04532798  -0.60599439
  0.34331785 -0.17949366  0.07003056 -0.01650974  0.06539583 -0.06864205  0.12536658 -0.20857816   0.34519645   0.50824316
  0.20950325 -0.14572288  0.05876169 -0.01286528  0.03837599 -0.05485141 -0.01287288  0.17594873  -0.26667570  -1.95178644
  0.03521500  0.16918664 -0.07674498  0.01607018 -0.05129997  0.10415674  0.01841287 -0.38251089   0.34475079   8.68692318
 -0.00225118  0.55840245 -0.35747656  0.09276904 -0.40022297  0.39482367 -1.12149016  2.33047400  -4.53027545 -14.63836651
  0.00151525  0.39613231 -0.37354084  0.08824630 -0.39301662  0.66158909  0.41177568 -3.03464030   9.57643315  13.22710832
 -0.00067826  0.05144651  0.28242076 -0.07100056  1.06686323 -2.44878743  3.23561173  0.45317400 -11.35724386  -8.87964390
  0.00027409 -0.00150000  0.71155179 -0.28668464  0.69646989  1.17715282 -5.05466290  2.34934069   9.07106042   5.11554750
 -0.00009810  0.00129699  0.29470993 -0.17528576 -1.25691133  0.97430652  2.80914087 -2.48972051  -4.03315364  -1.77913892
  0.00002301 -0.00010617  0.00780858  0.72504182 -0.70331414 -1.82569065 -0.10093798  2.64178517   1.69417492   0.52163269
 -0.00001649  0.00015282 -0.00120279  0.41225293  0.99893106  1.16767609 -1.41217941 -3.59560908  -1.59594606  -0.40718530
  0.00000577 -0.00003964  0.00068622  0.01202132  0.05465484  0.25630794  1.37821972  2.08510479   0.72860195   0.16053700
  4
   -222.2238    -26.7836     -3.5526     -0.2438
*  p-type ANO's, max 10 functions can be used
   15   10
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
  0.00034188 -0.00012053  0.00004885 -0.00013505  0.00009271 -0.00019148  0.00024985 -0.00037368  0.00034474 -0.00003636
  0.00200593 -0.00070743  0.00029137 -0.00082498  0.00056689 -0.00103477  0.00085535 -0.00075310  0.00244297 -0.01077486
  0.00995929 -0.00354289  0.00143204 -0.00394439  0.00272001 -0.00582660  0.00828455 -0.01319048  0.01054263  0.00862971
  0.03868299 -0.01390766  0.00575906 -0.01643488  0.01140379 -0.02081494  0.01651335 -0.01365829  0.05399988 -0.25830179
  0.11699231 -0.04344308  0.01765345 -0.04903360  0.03454172 -0.07712172  0.11669010 -0.19676850  0.17325939  0.03820620
  0.25830537 -0.09941202  0.04209996 -0.12387195  0.08901417 -0.16311382  0.11040607 -0.04328749  0.40573150 -2.15265306
  0.38273251 -0.15756133  0.06271668 -0.16230302  0.10540588 -0.25327404  0.49927094 -0.94365746  0.19417433  5.56208008
  0.30241223 -0.10683953  0.05174905 -0.17524698  0.10539633  0.05293008 -0.89359977  2.64036714 -2.86407111 -6.77991534
  0.08149661  0.18829086 -0.13643486  0.65753339 -0.69714203  1.53205675 -0.64495013 -2.38473087  5.21946092  5.68233614
  0.00265693  0.48085767 -0.25003371  0.60326583  0.06737157 -1.68371914  2.30203058  0.33616031 -5.75676675 -3.91456776
  0.00140470  0.40418365 -0.05614525 -0.87941767  0.88870186 -0.06212182 -2.21755989  1.69887168  4.84719465  2.36090598
 -0.00033586  0.09463391  0.20635554 -0.47636239 -0.45488554  1.30846572  0.72597085 -2.85068030 -3.64383296 -1.37393290
  0.00022458 -0.00209463  0.57433022  0.33398189 -0.67825279 -0.72456609  1.08984208  3.09918394  2.61151906  0.82104738
 -0.00010124  0.00242257  0.31611596  0.29650142  0.30243199 -0.59401033 -1.96604689 -2.40613436 -1.56465540 -0.43427780
  0.00003200 -0.00069538  0.03933545  0.13224469  0.74005701  0.85086129  1.19421353  1.02587086  0.56861292  0.14629158
  2
    -22.4137     -2.2531
*  d-type ANO's, max 8 functions can be used
   10    8
150.8341 44.99723 16.96088 7.040154 3.103878 1.375896 0.592282 0.242138
0.091284 0.036514
  0.00122894 -0.00144144  0.00130170 -0.00367410  0.00519395 -0.00920766  0.02173217 -0.04380044
  0.00976140 -0.01151219  0.01403908 -0.04400246  0.04948725 -0.04928127  0.04490865 -0.19995424
  0.04152060 -0.04955739  0.04465178 -0.14162937  0.20152232 -0.32722521  0.69670933 -1.21717478
  0.12137564 -0.14046714  0.16785378 -0.59388512  0.66797852 -0.51659963 -0.51399425  2.57715566
  0.24225323 -0.35236376  0.56554635 -0.08180819 -0.94834133  1.62729966 -0.62359569 -2.94457731
  0.32842158 -0.28713174 -0.27328445  1.03898264 -0.01487639 -1.65812421  1.80332928  2.55593877
  0.32493682  0.17370161 -0.67078240 -0.47785686  0.88909854  0.63593121 -2.39593427 -1.89611850
  0.23564646  0.50597066  0.13516215 -0.39842408 -0.70699472  0.60930800  2.26297124  1.24253532
  0.08638247  0.29769652  0.51342930  0.24961794 -0.29090798 -1.32670750 -1.69089252 -0.72907126
  0.00076526  0.04019126  0.20209493  0.40884816  0.83649173  0.97604716  0.79810813  0.30106164
  1
     -0.5609
*  f-type ANO's, max 6 functions can be used
    6    6
7.7139 3.0575 1.2119 .4803 .1904 .0755
  0.04988720 -0.06200838  0.15989565 -0.49316454  1.10223597 -0.69314983
  0.33566733 -0.60388618  0.73415093 -0.15558132 -1.21829287  1.07823653
  0.51247862 -0.08082955 -0.85386606  0.99574968  0.72073433 -1.33249144
  0.28739317  0.53884315 -0.06794291 -1.13929615 -0.00390635  1.61567689
  0.10021389  0.32972156  0.48655510  0.33200550 -0.69448554 -1.65604447
  0.01734514  0.12597708  0.31564261  0.50842719  0.74231483  1.02306059
  0
*  g-type ANO's, max 4 functions can be used
    4    4
4.3627 1.7148 0.6740 0.2649
  0.31481521 -0.63319483  0.88352283 -0.57739243
  0.64209523 -0.06778703 -0.94424318  1.09563481
  0.22925878  0.66917706  0.17262380 -1.40659885
  0.05647039  0.25858078  0.61997778  1.07677193
  0
*  h-type ANO's, max 2 functions can be used
    2   2
2.1435 0.8425
  0.87391090 -0.76006936
  0.21535918  1.13800093
  0
************************************************************************
/Mn.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Mn Manganese atom                                                    *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* 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 CASPT2 optimized for the GS, even-tempered             *
*            4g CASPT2 optimized for the GS, even-tempered             *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Mn  6S(d5s2)   0.000  CASPT2   1/4                      *
*              Mn  4D(d6s1)   0.000  CASPT2   1/4                      *
*              Mn+ 7S(d5s1)   0.000  CASPT2   1/4                      *
*              Mn  6S(d6s2)   0.010  CASPT2   1/4                      *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Mn,6S) 4D(d6s1) 7S(d7s1)                  *
* MB: 4s3p1d         -1157.43015962  3.770    7.388(+) 		       *
* DZP:5s4p2d1f       -1157.70975259  3.477    7.142 		       *
* TZP:6s5p3d2f1g     -1157.79416166  3.350    7.187 		       *
* QZP:7s6p4d3f2g     -1157.82560638  3.293    7.251 		       *
* large:10s9p8d6f4g  -1157.85379655  3.267    7.281 		       *
* Primitive:         -1157.85428114  3.237    7.281 		       *
* Expt.(J-averaged)  		     2.915    7.434 		       *
* (+) only 3d,4s,4p active                                             *
* Polarizability:  (FFPT/CASPT2) 66.81 (CRC:63.44+-15.8)               *
************************************************************************
Options
OrbitalEnergies
EndOptions
   25.00   5
*  s-type ANO's, max 10 functions can be used
   21  10
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
  0.00014324 -0.00004381  0.00001613 -0.00000363  0.00000553 -0.00001378  0.00001320 -0.00001906  0.00001831  -0.00003271
  0.00041829 -0.00012806  0.00004714 -0.00001060  0.00001619 -0.00004025  0.00003847 -0.00005696  0.00005719  -0.00010091
  0.00116186 -0.00035630  0.00013116 -0.00002949  0.00004486 -0.00011225  0.00010810 -0.00014963  0.00013230  -0.00024175
  0.00304346 -0.00093621  0.00034493 -0.00007755  0.00011907 -0.00029353  0.00027789 -0.00044251  0.00049849  -0.00085725
  0.00800971 -0.00247811  0.00091281 -0.00020533  0.00030996 -0.00078540  0.00076819 -0.00094367  0.00060875  -0.00121693
  0.02119112 -0.00663203  0.00244949 -0.00055076  0.00085349 -0.00207140  0.00192120 -0.00346794  0.00458135  -0.00766680
  0.05470983 -0.01754370  0.00648607 -0.00145990  0.00218148 -0.00562743  0.00563092 -0.00581927  0.00138972  -0.00422836
  0.12887629 -0.04356197  0.01624517 -0.00365676  0.00573111 -0.01364325  0.01232993 -0.02569105  0.03896837  -0.06416238
  0.25299549 -0.09566500  0.03604400 -0.00813367  0.01197311 -0.03173589  0.03288027 -0.02546432 -0.01590221   0.01199723
  0.35547840 -0.16928269  0.06597876 -0.01493158  0.02402993 -0.05488467  0.04729172 -0.13324905  0.24625853  -0.40772872
  0.26941300 -0.18316582  0.07449565 -0.01699282  0.02304028 -0.07077541  0.08610812  0.02178318 -0.29391231   0.42840248
  0.06374719  0.05921432 -0.02601733  0.00601570 -0.00173018  0.04076046 -0.09298742 -0.23433823  0.92371549  -1.36865534
 -0.00118570  0.51996745 -0.30714254  0.07352261 -0.12794852  0.19008411 -0.05657452  1.20254033 -3.33624762   6.20063602
  0.00187336  0.49280885 -0.44795976  0.11346966 -0.16254525  0.90848636 -1.58882145  0.31088451  4.54695718 -10.77520860
 -0.00086902  0.08645661  0.13899145 -0.04515186  0.01942674 -1.15183838  3.98623744 -4.75141111 -2.81073590  11.69986962
  0.00038175 -0.00207447  0.72625085 -0.23643961  0.67405756 -1.55099432 -3.13087011  6.86189762  0.14948532  -9.18988549
 -0.00015079  0.00219345  0.39131317 -0.26437460 -0.03132796  2.50876462  0.16783911 -4.46378166  1.29487447   4.60024451
  0.00006497 -0.00048011  0.01762124  0.38444451 -1.84730192 -0.60955597  3.22678588  3.08682161 -3.89831495  -3.91929073
 -0.00006216  0.00050036 -0.00941087  0.57171494  0.85812369 -1.06533989 -4.57957789 -2.21425183  7.04355624   5.17042692
  0.00002974 -0.00023994  0.00371226  0.20381787  0.69425467  1.05963122  1.85890173 -0.41074010 -6.22597555  -3.57368713
 -0.00000752  0.00005844 -0.00088063  0.00679836  0.12948837  0.05186600  0.32547020  0.98637620  2.66553192   1.27008344
  4
   -242.4774    -29.5268     -3.8813     -0.2527
*  p-type ANO's, max 9 functions can be used
   15   9
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
  0.00034208 -0.00012278  0.00004004 -0.00014483  0.00012065 -0.00017989  0.00028768 -0.00043624  0.00026933
  0.00195274 -0.00070152  0.00023078 -0.00084851  0.00071411 -0.00097270  0.00090236 -0.00074152  0.00185680
  0.00961526 -0.00348202  0.00113407 -0.00409491  0.00341500 -0.00523306  0.00928968 -0.01512388  0.00774851
  0.03732743 -0.01366979  0.00451501 -0.01674219  0.01425657 -0.01943138  0.01688105 -0.01235134  0.03996105
  0.11350522 -0.04289195  0.01404811 -0.05155847  0.04428402 -0.07099322  0.13599385 -0.23855211  0.13912804
  0.25323278 -0.09934533  0.03332293 -0.12762788  0.11314432 -0.15552248  0.10923616 -0.01646831  0.31741352
  0.38064251 -0.15940816  0.05211966 -0.18186466  0.14327829 -0.23432732  0.60011923 -1.16530914  0.15564166
  0.30767975 -0.11267663  0.03933070 -0.15084583  0.10098897  0.03489691 -1.08201691  3.61088478 -2.34375574
  0.08694236  0.18021174 -0.09045800  0.62315120 -0.86577290  1.50682926 -0.72990755 -4.37501455  4.42788814
  0.00352079  0.47763348 -0.19123449  0.64160038  0.12670311 -1.73144494  2.97929025  2.92047459 -5.16591810
  0.00143585  0.40980484 -0.13235205 -0.80700344  1.15600253 -0.00740085 -3.42230154 -0.74562272  4.74405012
 -0.00032020  0.09915497  0.13826211 -0.58604368 -0.80149326  1.56959637  2.24381230 -0.96919673 -4.04195586
  0.00020478 -0.00194111  0.63150480  0.31509737 -0.66666033 -1.48818031 -0.51912695  1.97319269  3.47019292
 -0.00009782  0.00231723  0.35014802  0.33347792  0.72300683  0.18571575 -0.79869322 -2.10586073 -2.62245348
  0.00003001 -0.00069866  0.01316729  0.05275867  0.34798889  0.64120820  0.84505157  1.16269046  1.21608874
  2
    -24.8831     -2.4902
*  d-type ANO's, max 8 functions can be used
   10   8
199.8357 59.72176 22.74772 9.565003 4.285499 1.950975 0.872796 0.375621
0.148009 0.059204
  0.00092239 -0.00094861  0.00110843 -0.00198550  0.00341671 -0.00468596  0.01425103 -0.04832126
  0.00757615 -0.00755838  0.00897515 -0.01801749  0.03986856 -0.05970004  0.06698225 -0.22134245
  0.03385150 -0.03521169  0.04221156 -0.07969389  0.14591724 -0.19828250  0.49752883 -1.34751182
  0.10312850 -0.10234859  0.11652495 -0.23747590  0.57557709 -0.86961622  0.29983855  2.75567705
  0.22019053 -0.26390673  0.36191874 -0.48720484  0.07682173  1.45588478 -1.99623485 -3.02208078
  0.31941259 -0.30641943  0.16269461  0.46758835 -1.13493838 -0.37420527  3.14409180  2.47885690
  0.33067101  0.01529587 -0.53017576  0.46078365  0.63759315 -1.21168152 -3.15194438 -1.68946694
  0.24648968  0.41417852 -0.29376977 -0.23470699  0.63218605  1.87439242  2.29521687  0.96966950
  0.09992385  0.42390643  0.21134554 -0.85996159 -1.24231342 -1.48313454 -1.26435109 -0.46483934
  0.01172767  0.17567033  0.66446046  0.99303863  0.77342359  0.63063838  0.45335629  0.15859865
  1
     -0.6281
*  f-type ANO's, max 6 functions can be used
    6   6
9.5413 3.7818 1.4990 .5941 .2355 .0933
  0.04448989 -0.05533728  0.14289496 -0.45441570  1.04982068 -0.79774831
  0.28875722 -0.54177725  0.79407919 -0.24561145 -1.12685240  1.16178859
  0.52254537 -0.21654793 -0.82011594  1.09759474  0.63470897 -1.29787718
  0.32412126  0.56865455 -0.16902040 -1.30494559  0.01785226  1.45748986
  0.10037348  0.37466304  0.63801815  0.61221269 -0.68666461 -1.51044336
  0.00915319  0.06667785  0.15047559  0.34466725  0.84111561  1.05621350
  0
*  g-type ANO's, max 4 functions can be used
    4   4
5.3963 2.1210 .8337 .3277
  0.21484192 -0.45148256  0.85332799 -0.79739455
  0.61348483 -0.37072992 -0.57806039  1.28883440
  0.33327484  0.59328556 -0.34792462 -1.38746984
  0.11259100  0.43262370  0.78090623  0.89691318
  0
*  h-type ANO's, max 2 functions can be used
    2   2
2.6512 1.0421
  0.80796333 -0.82986875
  0.30885188  1.11628733
  0
************************************************************************
/Fe.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Fe Iron atom                                                         *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* 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 CASPT2 optimized for the GS, even-tempered             *
*            4g CASPT2 optimized for the GS, even-tempered             *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Fe  5D(d6s2)   0.000  CASPT2   1/5                      *
*              Fe  3F(d7s1)   0.000  CASPT2   1/5                      *
*              Fe+ 6D(d6s1)   0.000  CASPT2   1/5                      *
*              Fe- 4F(d7s2)   0.000  CASPT2   1/5                      *
*              Fe  5D(d6s2)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Fe,5D) 3F(d7s1)3F(d6s2) 6D(d6s1) 4F(d7s2 )*
* MB: 4s3p1d(+)      -1271.35537263  2.725   2.705    8.092  -4.380    *
* DZP:5s4p2d1f       -1271.69364633  2.681   2.485    7.707  -0.956    *
* TZP:6s5p3d2f1g     -1271.79597349  1.842   2.646    7.728  -0.481    *
* QZP:7s6p4d3f2g     -1271.84770344  1.794   2.602    7.818  -0.286    *
* large:10s9p8d6f4g  -1271.88772708  1.748   2.592    7.811  -0.246    *
* Primitive:         -1271.88829029  1.749     -      7.811  -0.246    *
* Expt.(J-averaged)  		     1.488            7.904   0.151    *
* (+) only 3d,4s,4p active                                             *
* Not enough diffuse functions for EA!                                 *
************************************************************************
Options
OrbitalEnergies
EndOptions
   26.00   5
*  s-type ANO's, max 10 functions can be used
   21  10
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
  0.00015003 -0.00004622  0.00001710 -0.00000353  0.00000423 -0.00000291  0.00001193 -0.00001398  0.00002267  -0.00003765
  0.00043597 -0.00013445  0.00004975 -0.00001026  0.00001234 -0.00000850  0.00003472 -0.00004051  0.00006718  -0.00011634
  0.00120365 -0.00037184  0.00013758 -0.00002838  0.00003400 -0.00002327  0.00009597 -0.00011331  0.00017695  -0.00027180
  0.00312635 -0.00096889  0.00035879 -0.00007397  0.00008934 -0.00006206  0.00025051 -0.00028808  0.00051010  -0.00099042
  0.00814591 -0.00253948  0.00094021 -0.00019410  0.00023098 -0.00015625  0.00065572 -0.00079164  0.00111242  -0.00126306
  0.02133892 -0.00673001  0.00249860 -0.00051496  0.00062709 -0.00044172  0.00174578 -0.00194883  0.00387658  -0.00891185
  0.05470838 -0.01768160  0.00657103 -0.00135801  0.00160135 -0.00106541  0.00458542 -0.00571354  0.00689319  -0.00312958
  0.12845394 -0.04375410  0.01640473 -0.00338297  0.00416181 -0.00298053  0.01148299 -0.01233506  0.02813209  -0.07534872
  0.25203824 -0.09601111  0.03637157 -0.00754121  0.00877359 -0.00569171  0.02546035 -0.03321159  0.03139837   0.02827284
  0.35484986 -0.16998599  0.06664937 -0.01380066  0.01738346 -0.01291498  0.04709645 -0.04641910  0.14306518  -0.48356183
  0.27043078 -0.18456376  0.07553682 -0.01588736  0.01718943 -0.00955283  0.05368767 -0.08653594 -0.00852521   0.57311429
  0.06476086  0.05826300 -0.02586806  0.00570363 -0.00196602 -0.00437053 -0.01938340  0.08593184  0.23499256  -1.83410291
 -0.00110466  0.52163758 -0.31230230  0.06807261 -0.09285258  0.07443701 -0.20222777  0.05011830 -1.24644546   7.34525090
  0.00184555  0.49331062 -0.44997654  0.10526256 -0.11350600  0.07379506 -0.59665183  1.42167840 -0.65731687 -12.03148847
 -0.00085600  0.08632670  0.14773374 -0.04562463  0.01812457  0.00727377  0.60677674 -2.78784007  5.85832200  12.11377447
  0.00037119 -0.00285017  0.72995709 -0.21341607  0.41268036 -0.47965681  1.47232178  0.66235860 -8.19568214  -8.64001720
 -0.00014687  0.00165569  0.38458847 -0.24353659  0.10339104  0.33757566 -1.63220284  1.95456839  5.27258722   3.75826146
  0.00006097 -0.00049176  0.01582890  0.34358715 -0.89083095  0.00804954 -1.82028882 -5.02960518 -4.09495597  -2.06062835
 -0.00005789  0.00047608 -0.00949537  0.46401833 -0.80961283  1.54948259  4.63731077  6.86631855  4.42771926   2.04762532
  0.00002770 -0.00022820  0.00308038  0.34688312  1.52308946 -3.56733859 -3.85649254 -4.12451336 -2.32504979  -1.02715820
 -0.00000722  0.00006297 -0.00100526  0.01225841  0.09142619  2.51635102  1.28867852  1.09906963  0.59311866   0.26159729
  4
   -263.6739    -32.4391     -4.2511     -0.2636
*  p-type ANO's, max 9 functions can be used
   15  9
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
  0.00035287 -0.00012803  0.00003845 -0.00013663  0.00011258 -0.00018655  0.00027941 -0.00040737  0.00033958
  0.00196928 -0.00071517  0.00021618 -0.00077790  0.00064921 -0.00102750  0.00093968 -0.00063035  0.00169921
  0.00961737 -0.00352108  0.00105697 -0.00375042  0.00308670 -0.00520278  0.00868319 -0.01385854  0.01017625
  0.03724273 -0.01379065  0.00418424 -0.01516741  0.01276868 -0.02033490  0.01752270 -0.00963795  0.03509919
  0.11332297 -0.04331452  0.01307817 -0.04705206  0.03944990 -0.06943010  0.12560270 -0.21500096  0.17327860
  0.25335172 -0.10061222  0.03095510 -0.11529630  0.10005313 -0.16367877  0.11895573 -0.00286615  0.26272728
  0.38104215 -0.16161377  0.04896849 -0.17017078  0.13457585 -0.22913467  0.55940565 -1.12088251  0.46600178
  0.30703250 -0.11214083  0.03516849 -0.13220830  0.10349846 -0.03609887 -0.93233795  3.22196685 -3.05230561
  0.08654534  0.18501865 -0.08338612  0.53797582 -0.67925155  1.57019191 -0.95826109 -3.50135920  5.26170529
  0.00359924  0.47893080 -0.17709305  0.61199701 -0.17289452 -1.49963124  3.07867042  1.74289766 -5.77662953
  0.00144059  0.40514792 -0.11907766 -0.64465308  1.07692542 -0.45563816 -3.21602050  0.40208316  4.98642418
 -0.00029901  0.09872160  0.12237413 -0.61225551 -0.26312545  1.75324273  1.75293073 -1.90095419 -3.96243269
  0.00020351 -0.00148592  0.54998130  0.10798966 -0.96809659 -1.14333916  0.07264470  2.63556764  3.15866418
 -0.00009626  0.00222977  0.39970337  0.37358045  0.45388485 -0.25460132 -1.19674730 -2.43486456 -2.20930609
  0.00002881 -0.00072259  0.08298275  0.18782870  0.59801025  0.69215409  0.91630402  1.21470298  0.94928800
  2
    -27.5017     -2.7542
*  d-type ANO's, max 8 functions can be used
   10  8
217.3688 64.99976 24.77314 10.43614 4.679653 2.125622 0.945242 0.402685
0.156651 0.062660
  0.00096699 -0.00098327  0.00101955 -0.00182963  0.00348513 -0.00483555  0.01330540 -0.04679392
  0.00793294 -0.00789694  0.00846754 -0.01610505  0.04013722 -0.05903552  0.06119614 -0.19454669
  0.03548314 -0.03644790  0.03858601 -0.07223865  0.14797664 -0.20557675  0.47833688 -1.39930336
  0.10769519 -0.10760712  0.11327344 -0.21073824  0.56880008 -0.86394689  0.34658779  2.79376468
  0.22555488 -0.26104796  0.30743205 -0.48960721  0.13370146  1.42665075 -2.03845482 -3.00373851
  0.31942979 -0.29085509  0.16585112  0.32830749 -1.17793292 -0.32603946  3.13132209  2.39992189
  0.32354390  0.01254821 -0.43175930  0.59348298  0.58697468 -1.21782203 -3.08256074 -1.58937265
  0.24338270  0.40386046 -0.29818980 -0.15098757  0.68244621  1.82935776  2.22361313  0.89302844
  0.10680569  0.38672483 -0.01083572 -0.98921042 -1.17825493 -1.43483322 -1.23314729 -0.42713118
  0.02052711  0.24394500  0.83399891  0.93940734  0.65700228  0.60461641  0.45048527  0.14809240
  1
     -0.6378
*  f-type ANO's, max 6 functions can be used
    6  6
11.2749 4.4690 1.7713 .7021 .2783 .1103
  0.03802196 -0.04835364  0.10561411 -0.32810520  0.72604752 -1.14925216
  0.25501829 -0.49161626  0.76327969 -0.47969781 -0.50199225  1.52179594
  0.50897998 -0.30673509 -0.60566615  1.18848380 -0.18229354 -1.45585834
  0.35473516  0.51417804 -0.38881822 -1.07011363  0.89515953  1.34079565
  0.12763297  0.41098007  0.60324476  0.16900245 -1.36704944 -1.11393255
  0.01946831  0.11388249  0.27737008  0.58607911  1.07445293  0.61813046
  0
*  g-type ANO's, max 4 functions can be used
    4  4
6.3768 2.5064 .9851 .3872
  0.16465701 -0.40236980  0.79602526 -0.88955378
  0.57321086 -0.47818304 -0.39895831  1.33877617
  0.39899126  0.53793624 -0.53073093 -1.33361119
  0.14547675  0.47037927  0.84156518  0.81446899
  0
*  h-type ANO's, max 2 functions can be used
    2   2
3.1330 1.2313
  0.74464628 -0.88701714
  0.39027080  1.09040643
  0
************************************************************************
/Co.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Co Cobalt atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* 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 CASPT2 optimized for the GS, even-tempered             *
*            4g CASPT2 optimized for the GS, even-tempered             *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Co  4F(d7s2)   0.000  CASPT2   1/6                      *
*              Co  4F(d8s1)   0.000  CASPT2   1/6                      *
*              Co+ 3F(d7s1)   0.000  CASPT2   1/6                      *
*              Co+ 3F(d8s0)   0.000  CASPT2   1/6                      *
*              Co- 3F(d8s2)   0.000  CASPT2   1/6                      *
*              Co  4F(d7s2)   0.010  CASPT2   1/6                      *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Co,4F) 4F(d8s1) 3F(d7s1) 3F(d8s0) 3F(d8s2)*
* MB: 4s3p1d(+)      -1391.85992826   2.299   8.650    9.314   -3.229  *
* DZP:5s4p2d1f       -1392.25651829   0.838   7.830    9.044   -0.231  *
* TZP:6s5p3d2f1g     -1392.35076390   0.701   7.903    9.021    0.030  *
* QZP:7s6p4d3f2g     -1392.42311132   0.573   8.012    9.017    0.304  *
* Large10s9p7d6f4g   -1392.47750435   0.662   8.103    9.137     -     *
* Primitive          -1392.47595440   0.554   8.061    8.993    0.371  *
* Expt.(J-averaged)  		      0.417   7.869    9.092    0.662  *
* (+) only 3d,4s,4p active                                             *
* Not enough diffuse function for EA!                                  *
************************************************************************
Options
OrbitalEnergies
EndOptions
   27.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
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
  0.00015730 -0.00004875  0.00001817 -0.00000373  0.00000311 -0.00000329  0.00001428 -0.00001453  0.00002272  -0.00004218
  0.00045494 -0.00014115  0.00005261 -0.00001081  0.00000901 -0.00000954  0.00004137 -0.00004195  0.00006736  -0.00012778
  0.00124902 -0.00038821  0.00014469 -0.00002975  0.00002476 -0.00002604  0.00011372 -0.00011628  0.00017406  -0.00031033
  0.00321880 -0.00100372  0.00037442 -0.00007693  0.00006416 -0.00006851  0.00029454 -0.00029551  0.00051189  -0.00103535
  0.00830870 -0.00260667  0.00097222 -0.00020001  0.00016625 -0.00017260  0.00076418 -0.00079493  0.00104535  -0.00159012
  0.02155941 -0.00684389  0.00255965 -0.00052574  0.00043935 -0.00047650  0.00201432 -0.00197419  0.00391552  -0.00878421
  0.05488606 -0.01785742  0.00668606 -0.00137698  0.00114217 -0.00116439  0.00526038 -0.00561798  0.00603660  -0.00613233
  0.12839656 -0.04402728  0.01663101 -0.00341799  0.00286386 -0.00316516  0.01310402 -0.01244967  0.02885782  -0.07160445
  0.25159812 -0.09647270  0.03682776 -0.00760923  0.00629305 -0.00624203  0.02907866 -0.03228555  0.02432408   0.00414528
  0.35439453 -0.17074042  0.06746926 -0.01392444  0.01174224 -0.01353093  0.05358512 -0.04771420  0.15233222  -0.44861598
  0.27078280 -0.18538837  0.07650934 -0.01603544  0.01305984 -0.01107092  0.06146193 -0.08184218 -0.04669090   0.43951512
  0.06518930  0.05907383 -0.02665535  0.00584985 -0.00406013 -0.00263331 -0.02250311  0.07545567  0.31895719  -1.45925418
 -0.00110095  0.52366244 -0.31787464  0.06912794 -0.05938816  0.07787024 -0.22388370  0.05583379 -1.37755193   6.82920588
  0.00182792  0.49125823 -0.44983154  0.10472313 -0.08905902  0.07004188 -0.71771653  1.53715592 -0.39031728 -11.59069229
 -0.00084563  0.08562237  0.15849826 -0.04800071  0.04020745  0.01281396  0.79229910 -3.38271116  5.44232924  11.78521969
  0.00036473 -0.00202076  0.72538767 -0.21177477  0.22192497 -0.39021771  1.60472040  1.73676762 -7.90077253  -8.42823494
 -0.00014312  0.00200121  0.38065195 -0.23784979  0.15386737  0.08224370 -1.97882895  1.15930635  5.26592415   3.68357009
  0.00005793 -0.00046207  0.01748221  0.33411602 -0.72398512  0.10132218 -1.07829832 -4.61288263 -4.39846298  -2.03874449
 -0.00005386  0.00041606 -0.00904241  0.47858469 -0.16586068  2.31532856  3.31754677  6.56541114  4.92282198   2.04876675
  0.00002635 -0.00021316  0.00418349  0.33829395 -0.06196744 -4.30320686 -2.71244267 -4.05664901 -2.68791968  -1.05349737
 -0.00000694  0.00005573 -0.00108815  0.01270335  1.11624874  2.39297691  0.82485138  1.10758337  0.70995390   0.27548548
  4
   -285.7690    -35.4818     -4.6328     -0.2745
*  p-type ANO's, max 9 functions can be used
   15   9
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
  0.00036450 -0.00013341  0.00004429 -0.00014500  0.00011643 -0.00019657  0.00027176 -0.00041254  0.00034172
  0.00198982 -0.00072910  0.00024349 -0.00080526  0.00065246 -0.00103809  0.00091270 -0.00076023  0.00185921
  0.00963606 -0.00355963  0.00118142 -0.00386392  0.00310284 -0.00535105  0.00821165 -0.01356865  0.00970621
  0.03720888 -0.01390489  0.00466271 -0.01552507  0.01269430 -0.02026288  0.01675722 -0.01213991  0.03824169
  0.11325196 -0.04369462  0.01460080 -0.04838400  0.03968266 -0.07139693  0.11814153 -0.21048737  0.16590851
  0.25359574 -0.10174165  0.03463980 -0.11820814  0.09973541 -0.16240769  0.11428933 -0.02936401  0.29956544
  0.38140983 -0.16345290  0.05494204 -0.17735053  0.13775869 -0.24741224  0.54113648 -1.08846537  0.39471933
  0.30627683 -0.11137418  0.03842748 -0.13012021  0.09323038 -0.00236303 -0.89051894  3.22900811 -2.96209778
  0.08610010  0.18938510 -0.09913849  0.56174755 -0.70773247  1.59595836 -0.97294373 -3.54584757  5.15998687
  0.00368751  0.47918305 -0.19958386  0.61605073 -0.09026728 -1.64726858  3.08904415  1.78586333 -5.68478271
  0.00146299  0.40158216 -0.09799690 -0.70419404  1.07327617 -0.25400372 -3.26532454  0.37697363  4.93602897
 -0.00026837  0.09882277  0.15210307 -0.59410565 -0.37756131  1.62234795  1.82763951 -1.88683387 -3.96489764
  0.00020867 -0.00157121  0.53532733  0.17750170 -0.89335127 -1.12380183  0.02765092  2.61910511  3.19426735
 -0.00009260  0.00224436  0.38532890  0.35454325  0.45213789 -0.24863197 -1.20405457 -2.40562817 -2.24132162
  0.00002835 -0.00072420  0.08663506  0.16866354  0.59311539  0.70602585  0.93569061  1.18848171  0.95909648
  2
    -30.2392    -3.0259
*  d-type ANO's, max 8 functions can be used
   10    8
237.5928 71.08881 27.11903 11.44826 5.139542 2.332694 1.034030 0.437899
0.168963 0.067585
  0.00099589 -0.00111110  0.00034709 -0.00171486  0.00333303 -0.00472533  0.01284488 -0.04892901
  0.00816747 -0.00893650  0.00340221 -0.01437803  0.03799547 -0.05691800  0.05716929 -0.24907048
  0.03663983 -0.04135168  0.01311020 -0.06629086  0.14090524 -0.20336434  0.46882162 -1.33005299
  0.11098176 -0.12285441  0.04759850 -0.19087893  0.53047520 -0.84170293  0.44841965  2.72478076
  0.22942400 -0.28771607  0.08790578 -0.48972071  0.26943561  1.23524436 -2.18417815 -2.91631419
  0.31947440 -0.29370347  0.12674632  0.08652751 -1.16575533  0.03138719  3.17914286  2.28534952
  0.31844821  0.05175829 -0.12608135  0.69661197  0.29922443 -1.51088713 -2.97913525 -1.46772433
  0.24283853  0.45482616  0.01677769  0.20476949  0.91861470  1.88826868  2.04330906  0.79548058
  0.11157737  0.29252929 -0.87792105 -1.07127098 -1.06972290 -1.30255161 -1.07275922 -0.36778897
  0.01787327  0.26799029  1.36305207  0.43300153  0.40059878  0.46403252  0.36840996  0.12443199
  1
     -0.6522
*  f-type ANO's, max 6 functions can be used
    6    6
6.544947 2.617979 1.047191 0.378386 0.151354 0.060541
  0.17574364 -0.35375690  0.25255295 -0.67536830  1.03485339 -0.49418038
  0.44206650 -0.52244109  0.08293795  0.19485882 -1.45602387  1.01540452
  0.45489460  0.37277502 -0.38670218  0.67198598  0.94939707 -1.37466768
  0.19831598  0.52734503  0.15213332 -0.62157016  0.03267308  1.73495099
  0.02276444  0.10219942 -0.10466428 -0.41142422 -0.76783765 -1.69806890
  0.00782399  0.07823611  0.97997003  0.59376358  0.41951839  0.70424567
  0
*  g-type ANO's, max 4 functions can be used
    4    4
3.374456 1.349782 0.539912 0.215965
  0.57923621 -0.86548944  0.69922531 -0.29966200
  0.43911071  0.52598584 -1.22069889  0.83055027
  0.19848868  0.43870131  0.75170378 -1.36106104
  0.02970215  0.17486359  0.37007187  1.22265696
  0
*  h-type ANO's, max 2 functions can be used
    2   2
4.2180 1.6872
  0.62376752 -0.98785763
  0.52300630  1.04470715
  0
************************************************************************
/Ni.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Ni Nickel atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* 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.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Ni 3D(d9s1)  0.000  CASPT2  0.200		       *
*              Ni 3F(d8s2)  0.000  CASPT2  0.200		       *
*              Ni+ 2D(d9s0) 0.000  CASPT2  0.200		       *
*              Ni- 2D(d9s2) 0.000  CASPT2  0.200		       *
*              Ni 3D(d9s1)  0.010  CASPT2  0.200		       *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* CASPT2 with IPEA=0.25, imaginary shift 0.05                          *
* Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d)          *
* Contraction            CASPT2(Ni,3F)      3D         IP      EA      *
* MB: 4s3p1d		-1519.04750665     1.099     7.653  -1.854     *
* DZP:5s4p2d1f  	-1519.54265458     0.210     7.330   0.319     *
* TZP:6s5p3d2f1g	-1519.74130664    -0.043     7.446   0.802     *
* QZP:7s6p4d3f2g	-1519.81960271     0.034     7.486   0.912     *
* large:10s9p8d5f4g	-1519.87179719     0.040     7.544   0.955     *
* Primitive 	        -1519.87298379     0.041     7.546   0.955     *
* Expt:  		  		  -0.030     7.594   1.156     *
* Comment: Ni-, d9s2 2D, no spin-orbit correction                      *
************************************************************************
Options
OrbitalEnergies
EndOptions
   28.00   5
*  s-type ANO's, max 10 functions can be used
   21  10
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
  0.00016488 -0.00005141  0.00001925 -0.00000393  0.00000482 -0.00001626  0.00001425 -0.00002157  0.00002765  -0.00004469
  0.00047472 -0.00014817  0.00005550 -0.00001133  0.00001392 -0.00004690  0.00004106 -0.00006244  0.00008203  -0.00013172
  0.00129641 -0.00040539  0.00015184 -0.00003102  0.00003800 -0.00012808  0.00011245 -0.00016917  0.00020801  -0.00033973
  0.00331625 -0.00104051  0.00039007 -0.00007965  0.00009805 -0.00033041  0.00028820 -0.00044374  0.00062569  -0.00099304
  0.00848451 -0.00267868  0.00100408 -0.00020517  0.00025049 -0.00084484  0.00074628 -0.00110292  0.00118643  -0.00198701
  0.02181364 -0.00696984  0.00261987 -0.00053505  0.00066182 -0.00222916  0.00193006 -0.00304208  0.00485808  -0.00763567
  0.05514127 -0.01806053  0.00679646 -0.00138968  0.00168821 -0.00570662  0.00508993 -0.00735131  0.00624418  -0.01094554
  0.12848602 -0.04435701  0.01684253 -0.00344351  0.00428739 -0.01444738  0.01240439 -0.02018266  0.03687642  -0.05824067
  0.25135433 -0.09702514  0.03723518 -0.00763345  0.00921327 -0.03133376  0.02840508 -0.03994953  0.02090004  -0.04237561
  0.35399332 -0.17158759  0.06818737 -0.01401578  0.01774250 -0.06018010  0.05096844 -0.09003832  0.20748623  -0.34097086
  0.27087220 -0.18607088  0.07724949 -0.01601166  0.01863755 -0.06492769  0.06335635 -0.07454598 -0.11554040   0.18007485
  0.06540277  0.06052139 -0.02766633  0.00583579 -0.00472150  0.02498917 -0.04202798  0.03174987  0.46350414  -0.60055100
 -0.00112167  0.52621873 -0.32341949  0.07036102 -0.09482262  0.32729210 -0.26488724  0.64329298 -2.42975649   5.25216771
  0.00181355  0.48916304 -0.44915778  0.10302270 -0.12912997  0.58830874 -0.65507658  0.77454989  2.35775711 -10.41996201
 -0.00083699  0.08451949  0.16981037 -0.04877076  0.08842714 -1.00389870  1.52284839 -3.97861029  1.51048200  11.96991232
  0.00035981 -0.00192129  0.72425123 -0.21527448  0.35589075 -0.95529958  0.02711759  4.13362449 -4.86578186  -9.44506284
 -0.00013945  0.00196632  0.37297298 -0.22048889  0.04364386  1.44250241 -1.34384272 -1.10808099  4.34133158   4.50375059
  0.00005506 -0.00039929  0.01839800  0.31119212 -0.77382930  0.48149176  0.66897841 -2.88224832 -5.03953118  -2.82163411
 -0.00005089  0.00040796 -0.00705030  0.48066146 -0.48540314 -0.59428428  1.66282288  5.36544388  6.33989889   3.00493815
  0.00002496 -0.00018314  0.00498564  0.34997150  0.68861898 -1.00480165 -3.47599605 -4.11212761 -3.88035939  -1.65005350
 -0.00000668  0.00005362 -0.00087915  0.01565164  0.63315028  1.17816449  2.01227615  1.39703912  1.14224135   0.45798703
  4
   -308.7677    -38.6218     -5.0029     -0.2815
*  p-type ANO's, max 9 functions can be used
   15  9
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
  0.00037691 -0.00013919  0.00004728 -0.00014791  0.00012068 -0.00021427  0.00032425 -0.00044398  0.00026131
  0.00201392 -0.00074461  0.00025497 -0.00081117  0.00066832 -0.00106333  0.00096462 -0.00105676  0.00233856
  0.00966916 -0.00360458  0.00122305 -0.00381257  0.00311325 -0.00575766  0.00980444 -0.01409736  0.00613826
  0.03721814 -0.01403718  0.00482740 -0.01546744  0.01287641 -0.02046651  0.01727121 -0.01874771  0.05078993
  0.11327180 -0.04412057  0.01505286 -0.04726904  0.03927114 -0.07592638  0.13954986 -0.21355326  0.10236829
  0.25392972 -0.10291476  0.03598683 -0.11827663  0.10185956 -0.16292692  0.11058994 -0.08974726  0.44122952
  0.38177715 -0.16533609  0.05659011 -0.17146558  0.13342383 -0.27544885  0.67938235 -1.05654050 -0.13847858
  0.30545074 -0.11056409  0.04116068 -0.15602102  0.12729433  0.04550464 -1.36792356  3.56389063 -1.95845314
  0.08559399  0.19375619 -0.10786046  0.60109618 -0.80614219  1.65132798 -0.28057273 -4.45042868  4.15746755
  0.00375146  0.48074014 -0.20762962  0.60317690  0.02266013 -1.87668173  2.54255003  3.06080261 -5.11551037
  0.00147934  0.39770467 -0.08192185 -0.73692016  1.05608467  0.03149754 -3.08732931 -0.85162706  4.85550428
 -0.00024434  0.09721100  0.15749293 -0.56639815 -0.45472099  1.45268174  1.95279882 -0.95580903 -4.20349096
  0.00021005 -0.00119176  0.52366088  0.18355206 -0.83650162 -1.12263901 -0.19437318  2.01958704  3.56698419
 -0.00009002  0.00224381  0.38676456  0.35462382  0.45024160 -0.18578526 -1.04421071 -2.10305198 -2.57803608
  0.00002776 -0.00071044  0.08985520  0.15997898  0.57527472  0.68167487  0.88445284  1.09894902  1.12029648
  2
    -33.0834     -3.3022
*  d-type ANO's, max 8 functions can be used
   10   8
258.8667 77.49604 29.58972 12.51527 5.624468 2.551303 1.128060 0.475373
0.182128 0.072851
  0.00102169 -0.00120118  0.00151209 -0.00251801  0.00347283 -0.00630995  0.01396732 -0.03999304
  0.00837324 -0.00964895  0.01275007 -0.02757048  0.04856844 -0.05481186  0.03000471 -0.15165657
  0.03766551 -0.04476172  0.05842688 -0.10540554  0.15609583 -0.26431692  0.52910576 -1.45323200
  0.11385420 -0.13191824  0.16958615 -0.38605679  0.75904964 -0.81739535 -0.11209604  2.83525799
  0.23276668 -0.31120376  0.44093752 -0.41609474 -0.61664322  2.04108897 -1.18816735 -3.05486765
  0.31966188 -0.30107488 -0.04376186  0.91464486 -0.75396635 -1.88124540  2.36060349  2.49567569
  0.31455367  0.09041995 -0.64337393  0.10710914  1.36290828  0.60346022 -2.82162969 -1.74058376
  0.24044093  0.44873842 -0.12657071 -0.73443274 -0.61445191  0.68324273  2.53818019  1.07549071
  0.11530341  0.37370539  0.45741741  0.04353171 -0.49059637 -1.25779497 -1.86423155 -0.60207886
  0.01966117  0.11057730  0.38521899  0.59551569  0.71126503  0.85367963  0.90486494  0.24936131
  1
     -0.6914
*  f-type ANO's, max 6 functions can be used
    6 	6
14.2156 5.6345 2.2333 0.8852 0.3509 0.1391
  0.03449852 -0.05178574  0.11301499 -0.35808097  0.86508773 -1.03789901
  0.24353888 -0.51070224  0.75465660 -0.45303511 -0.73972655  1.43013034
  0.50059751 -0.31250392 -0.62436654  1.19578979  0.09144052 -1.45222976
  0.35939826  0.50645252 -0.37058618 -1.12559410  0.64445558  1.44252673
  0.14998909  0.39081961  0.59041935  0.23901033 -1.19309055 -1.29782195
  0.02880204  0.12231516  0.28590836  0.53200484  0.99902658  0.76963803
  0
*  g-type ANO's, max 4 functions can be used
    4   4
8.0399 3.1601 1.2421 0.4882
  0.16521848 -0.42724763  0.80017699 -0.87400814
  0.59669277 -0.45212922 -0.44720382  1.32230367
  0.38606569  0.59027648 -0.46263102 -1.34066673
  0.11906366  0.42363165  0.84486838  0.84055038
  0
*  h-type ANO's, max 2 functions can be used
    2   2
3.9501 1.5526
  0.77948460 -0.85664730
  0.34637326  1.10519971
  0
************************************************************************
/Cu.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Cu Copper atom                                                       *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2          *
* 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.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Cu 2S(d10s1)  0.000  CASPT2  0.200		       *
*              Cu 2D(d9s2)   0.000  CASPT2  0.200		       *
*              Cu+ 1S(d10s0) 0.000  CASPT2  0.200		       *
*              Cu- 1S(d10s2) 0.000  CASPT2  0.200		       *
*              Cu 2D(d9s2)   0.010  CASPT2  0.200		       *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* CASPT2 with IPEA=0.25, imaginary shift 0.05                          *
* Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d)          *
* Contraction            CASPT2(Cu,2S)      2D         IP      EA      *
* MB: 4s3p1d		-1653.11843063     0.617      6.629  -0.660    *
* DZP:5s4p2d1f  	-1653.69120222     1.351      7.114   0.636    *
* TZP:6s5p3d2f1g	-1653.92632905     1.502      7.437   0.902    *
* QZP:7s6p4d3f2g	-1654.00741758     1.502      7.514   1.014    *
* large:10s9p8d5f4g	-1654.06048741     1.476      7.542   1.085    *
* Primitive 	        -1654.06174336     1.477      7.542   1.085    *
* Expt:  				   1.490      7.726   1.235    *
* Comment: Cu-, d10s2 1S, no spin-orbit correction                     *
* Polarizability:  (FFPT/CASPT2) 40.69 (CRC:41.2+-10.3 )               *
************************************************************************
Options
OrbitalEnergies
EndOptions
   29.00   5
*  s-type ANO's, max 10 functions can be used
   21  10
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
  0.00011722 -0.00003675  0.00001383 -0.00000271  0.00000346 -0.00001401  0.00001043 -0.00001796   0.00002962  -0.00005145
  0.00033155 -0.00010403  0.00003914 -0.00000766  0.00000979 -0.00003959  0.00002948 -0.00005025   0.00008330  -0.00015471
  0.00088243 -0.00027733  0.00010439 -0.00002047  0.00002626 -0.00010612  0.00007887 -0.00013824   0.00022633  -0.00035108
  0.00217229 -0.00068417  0.00025745 -0.00005030  0.00006392 -0.00025900  0.00019337 -0.00031851   0.00053498  -0.00120187
  0.00529547 -0.00167686  0.00063203 -0.00012442  0.00016087 -0.00064865  0.00048021 -0.00088726   0.00143319  -0.00140896
  0.01296630 -0.00413460  0.00155718 -0.00030269  0.00038023 -0.00154770  0.00116372 -0.00176102   0.00302924  -0.00982920
  0.03188050 -0.01035127  0.00391659 -0.00077628  0.00101716 -0.00408342  0.00300351 -0.00602575   0.00964360  -0.00157166
  0.07576569 -0.02534791  0.00959476 -0.00185240  0.00229152 -0.00940206  0.00715331 -0.00956622   0.01702496  -0.08245672
  0.16244637 -0.05836947  0.02238837 -0.00448270  0.00597497 -0.02389117  0.01749000 -0.03867927   0.06228416   0.03803645
  0.28435959 -0.11673284  0.04528606 -0.00866024  0.01044695 -0.04359832  0.03399715 -0.03605785   0.07004339  -0.57438100
  0.34173643 -0.18466860  0.07498378 -0.01544726  0.02151583 -0.08588857  0.06315941 -0.17195282   0.29026794   0.47130291
  0.20955087 -0.14700899  0.06188170 -0.01089864  0.01030128 -0.04734865  0.04023075  0.06741810  -0.12538433  -1.97190203
  0.03544751  0.18483257 -0.09047327  0.01467867 -0.00984324  0.06382592 -0.07818080 -0.17566096   0.15444112   8.97654103
 -0.00243996  0.56773609 -0.39288472  0.09154122 -0.14292630  0.59363541 -0.48734052  1.87188671  -4.59901335 -15.19029186
  0.00146990  0.37956092 -0.35664956  0.06330857 -0.05612707  0.41506062 -0.33346978 -1.58739081   9.83969728  13.65642642
 -0.00064379  0.04703755  0.34554793 -0.06093879  0.09135650 -1.70027942  2.60302086 -2.44526026 -11.03538779  -8.87852408
  0.00024738 -0.00072783  0.70639197 -0.27148545  0.45831402 -0.29799956 -2.74603469  5.16711870   8.06235977   4.82952898
 -0.00008118  0.00102976  0.25335911 -0.10138944 -0.19726740  1.70719425  0.71954394 -3.47534239  -3.16140172  -1.55371063
  0.00001615 -0.00007020  0.00658749  0.71212180 -1.30310157 -0.65600053  1.53198225  2.03755492   0.97166910   0.36941457
 -0.00001233  0.00007090 -0.00044247  0.34613175  0.87975568 -0.31924524 -3.06314771 -2.34165131  -0.86092875  -0.29028922
  0.00000452 -0.00002454  0.00072338  0.07198709  0.57310889  0.61772456  2.02100706  1.21657057   0.37889548   0.11653602
  4
   -332.6934    -41.9138     -5.3998     -0.2903
*  p-type ANO's, max 9 functions can be used
   15   9
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
  0.00039987 -0.00014879  0.00005053 -0.00015878  0.00012679 -0.00022000  0.00034422 -0.00045446  0.00023991
  0.00210157 -0.00078262  0.00026719 -0.00085359  0.00068397 -0.00104834  0.00098964 -0.00119373  0.00277570
  0.01001097 -0.00376229  0.00127718 -0.00399919  0.00320291 -0.00581612  0.01024030 -0.01399363  0.00453636
  0.03836039 -0.01457968  0.00499760 -0.01608092  0.01301351 -0.01983336  0.01723092 -0.02124266  0.06053528
  0.11626756 -0.04571093  0.01561376 -0.04924864  0.04021371 -0.07638917  0.14493502 -0.21040597  0.07691848
  0.25899831 -0.10593013  0.03689701 -0.12165679  0.10150109 -0.15366480  0.10401447 -0.11151786  0.54292817
  0.38428226 -0.16836228  0.05796469 -0.17713367  0.13700954 -0.28449754  0.71380554 -1.00841241 -0.42618384
  0.29911210 -0.10373213  0.03791966 -0.14448197  0.10628972  0.10206373 -1.47845104  3.55888452 -1.48449805
  0.08000672  0.21083155 -0.11706499  0.64743311 -0.83390265  1.55100061 -0.11062681 -4.57104149  3.62241965
  0.00319440  0.48916443 -0.20912257  0.54797692  0.14412002 -1.84574442  2.37028385  3.29913249 -4.63407076
  0.00147252  0.38468638 -0.05800532 -0.78180321  0.98301239  0.10057714 -2.97191763 -1.13488292  4.50346594
 -0.00023391  0.08529338  0.16430736 -0.52607778 -0.52956418  1.39430453  1.94348039 -0.70209181 -4.05494110
  0.00020761 -0.00161045  0.52885466  0.22437177 -0.75303984 -1.12548146 -0.25613463  1.84532713  3.58856144
 -0.00008963  0.00206530  0.37373016  0.33392453  0.44288700 -0.18571375 -0.97863261 -2.00698061 -2.64891191
  0.00002783 -0.00064175  0.08399866  0.14446374  0.57511589  0.70628395  0.84770198  1.06093679  1.16030971
  2
  -36.0485       -3.5850
*  d-type ANO's, max 8 functions can be used
   10    8
249.3497 74.63837 28.37641 11.94893 5.317646 2.364417 1.012386 0.406773
0.147331 0.058932
  0.00134561 -0.00158359  0.00191116 -0.00316569  0.00543568 -0.01105066  0.01766481 -0.03644005
  0.01080983 -0.01281116  0.01772495 -0.03710740  0.05570710 -0.04353741  0.02160619 -0.17078989
  0.04733793 -0.05642679  0.07056381 -0.12591409  0.22257771 -0.42275610  0.64440831 -1.30772117
  0.13772582 -0.16641393  0.22906101 -0.49360952  0.77707467 -0.42413939 -0.66110845  2.67267616
  0.26263833 -0.35106014  0.43938511 -0.16251663 -1.10091996  1.81361819 -0.18423420 -2.95696171
  0.33470401 -0.23717890 -0.26739908  1.00715586 -0.04771889 -2.23032554  1.20444218  2.46570934
  0.31000597  0.21994641 -0.62590624 -0.32192167  1.08128780  1.48139055 -1.86302286 -1.77058727
  0.21316819  0.48841363  0.12211340 -0.61072690 -0.95445930 -0.27618311  2.02624500  1.16835448
  0.07865365  0.29537131  0.53683629  0.39038140  0.02878611 -0.69775478 -1.88896201 -0.76178700
  0.00603096  0.04295539  0.19750055  0.37334893  0.53285662  0.77854014  1.14811759  0.37857423
  1
     -0.7251
*  f-type ANO's, max 6 functions can be used
    6 	6
15.4333 6.1172 2.4246 0.9610 0.3809 0.1510
  0.03682063 -0.06200336  0.13301012 -0.38220867  0.92947625 -0.96829010
  0.24591418 -0.52876669  0.74591931 -0.39492828 -0.86473202  1.37369634
  0.50112688 -0.29078386 -0.67622545  1.16460177  0.24091010 -1.44137186
  0.35850648  0.52124157 -0.31278443 -1.16003041  0.49500817  1.48198551
  0.14728062  0.37532205  0.60308069  0.30696891 -1.07729990 -1.38096612
  0.02564748  0.10659798  0.26056742  0.50943487  0.95567121  0.84751330
    0
*  g-type ANO's, max 4 functions can be used
    4   4
8.7286 3.4308 1.3485 0.5300
  0.16903848 -0.45244412  0.81070372 -0.85058279
  0.60654185 -0.42317767 -0.49489816  1.31035278
  0.37979899  0.61107957 -0.40121642 -1.35282157
  0.10367757  0.39786263  0.83566768  0.86400285
    0
*  h-type ANO's, max 2 functions can be used
    2   2
4.2885 1.6856
  0.69861274 -0.92378242
  0.44514374  1.06924308
    0
************************************************************************
/Zn.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Zn Zinc atom                                                         *
* Relativistic Contraction of the ANO-L set                            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 4s,4p orbitals. 3d correlated in CASPT2                 *
* 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.                *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction:   State      Field  Method  Weight                      *
*              Zn 1S(d10s2)  0.000  CASPT2  0.250		       *
*              Zn 3P(d10sp)  0.000  CASPT2  0.250		       *
*              Zn+ 2S(d10s1) 0.000  CASPT2  0.250		       *
*              Zn 1S(d10s2)  0.010  CASPT2  0.250		       *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d6f4g2h                            *
* CASPT2 with IPEA=0.25,                                               *
* Results(eV) Active space: 4s,4p                                      *
* Contraction            CASPT2(Zn,1s)       3P         IP             *
* MB: 4s3p1d		  -1794.25847671    3.560     8.651  	       *
* DZP:5s4p2d1f  	  -1794.66600633    3.871     8.977  	       *
* TZP:6s5p3d2f1g	  -1794.75551234    4.005     9.217  	       *
* QZP:7s6p4d3f2g	  -1794.78521371    4.003     9.276  	       *
* large:10s9p8d5f4g	  -1794.79983697    4.006     9.303  	       *
* Primitive 	          -1794.80061772    4.006     9.304  	       *
* Expt:  		  		    4.054     9.394  	       *
* Polarizability:  (FFPT/CASPT2) 38.43 (Expt. 38.8+-0.81)              *
************************************************************************
Options
OrbitalEnergies
EndOptions
   30.00   5
*  s-type ANO's, max 10 functions can be used
   21  10
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
  0.00018105 -0.00005707  0.00002162 -0.00000456  0.00000874 -0.00001604  0.00001981 -0.00002366   0.00003996 -0.00001726
  0.00051684 -0.00016312  0.00006181 -0.00001303  0.00002505 -0.00004599  0.00005624 -0.00006853   0.00011894 -0.00004923
  0.00139764 -0.00044196  0.00016748 -0.00003530  0.00006750 -0.00012370  0.00015519 -0.00017956   0.00028868 -0.00013388
  0.00352654 -0.00111920  0.00042454 -0.00008947  0.00017316 -0.00031859  0.00037789 -0.00048837   0.00092093 -0.00034002
  0.00887479 -0.00283484  0.00107513 -0.00022665  0.00042892 -0.00078367  0.00103162 -0.00108566   0.00143556 -0.00084818
  0.02241934 -0.00725101  0.00275855 -0.00058158  0.00114086 -0.00210765  0.00233884 -0.00340328   0.00744810 -0.00228262
  0.05587269 -0.01853008  0.00705577 -0.00148807  0.00277232 -0.00504366  0.00714249 -0.00649831   0.00517801 -0.00537370
  0.12907862 -0.04513940  0.01735480 -0.00366437  0.00731742 -0.01359190  0.01379030 -0.02334488   0.05947150 -0.01535451
  0.25141493 -0.09830094  0.03818307 -0.00807139  0.01470272 -0.02661475  0.04189915 -0.03060288  -0.00525670 -0.02778597
  0.35334025 -0.17337966  0.06984881 -0.01484215  0.03085865 -0.05809517  0.04784239 -0.11317446   0.36261988 -0.07530241
  0.27031546 -0.18682217  0.07853347 -0.01675427  0.02689148 -0.04702918  0.11946549 -0.01031062  -0.39829171 -0.02562102
  0.06522256  0.06522156 -0.03044235  0.00650544  0.00155868 -0.01084436 -0.13516939 -0.19550282   1.66361545 -0.26561114
 -0.00123406  0.53196681 -0.33633301  0.07608196 -0.18464246  0.36915435 -0.13401472  1.09936576  -6.90521576  2.32090488
  0.00179703  0.48349363 -0.44646473  0.10526103 -0.16573766  0.36164109 -1.50652927  0.56988712  11.14048308 -4.41148558
 -0.00082516  0.08162607  0.19185915 -0.05499355  0.06480905 -0.39681966  3.87617466 -5.23129773 -10.75244658  4.93718550
  0.00035170 -0.00165934  0.72984014 -0.23005197  0.84476150 -1.92910913 -2.76563907  7.47593837   7.14755511 -3.95574093
 -0.00013382  0.00187238  0.35636757 -0.22681573 -0.32931497  2.47865654 -0.19664651 -4.97269803  -2.75138257  2.09174836
  0.00005036 -0.00037682  0.01228161  0.38866206 -1.61752304 -0.40417149  3.31643854  4.13502738   0.74602176 -2.51819412
 -0.00004601  0.00035232 -0.00605813  0.58943194  0.84307862 -1.53058586 -4.99050967 -4.56315507   0.22044511  4.75682528
  0.00002297 -0.00017286  0.00255798  0.17635849  0.64300154  1.58581382  2.89226271  2.17747163  -1.28339925 -5.18691814
 -0.00000629  0.00004758 -0.00062838 -0.00071149  0.05333569 -0.13373282 -0.40445893 -0.24465261   0.97596944  2.80064617
  4
   -357.5277    -45.3256     -5.7968     -0.2983
*  p-type ANO's, max 9 functions can be used
   15  9
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
  0.00040382 -0.00015166  0.00002539 -0.00007233  0.00011286 -0.00014185  0.00023406 -0.00040149  0.00052818
  0.00207062 -0.00077865  0.00013049 -0.00037179  0.00058179 -0.00080534  0.00112137  0.00077481  0.00279298
  0.00976757 -0.00370451  0.00062045 -0.00176793  0.00275699 -0.00333965  0.00586062 -0.01471553  0.01318281
  0.03732613 -0.01432396  0.00240540 -0.00685407  0.01074436 -0.01517912  0.02076709  0.02336235  0.05202224
  0.11348408 -0.04500382  0.00756782 -0.02154740  0.03379148 -0.03984112  0.07556225 -0.21026205  0.19930296
  0.25472285 -0.10520519  0.01779361 -0.05097063  0.07883404 -0.11990928  0.13448311  0.26956570  0.09085471
  0.38243539 -0.16887692  0.02870636 -0.08347207  0.13025503 -0.15357961  0.36707668 -2.08609754  0.88514863
  0.30368001 -0.10878381  0.01815438 -0.05986025  0.11613826 -0.30502566  0.06626507  4.31613164 -3.55362956
  0.08455965  0.20185678 -0.04135820  0.14903972 -0.35004710  1.20034009 -2.58818764 -3.79055644  5.53212107
  0.00395059  0.48409512 -0.09763276  0.36923182 -0.69528698  0.08768334  3.99628015  1.32391394 -5.78939660
  0.00155774  0.39256489 -0.09091632  0.07238574  0.67003207 -2.03790645 -2.77450442  0.84776745  4.91317461
 -0.00022599  0.09105963  0.02048170 -0.58254544  0.93839158  2.00727337  0.65088491 -2.02851353 -3.93585846
  0.00019304 -0.00189512  0.32005841 -0.59494992 -1.12439332 -0.45239486  0.91884713  2.44365504  3.20289042
 -0.00008536  0.00230488  0.51516429  0.30761298 -0.20979326 -0.84439391 -1.42801072 -2.07034955 -2.25900750
  0.00002695 -0.00066614  0.28608064  0.54802875  0.73408987  0.76572345  0.81787993  0.96783702  0.96502043
  2
    -39.1353     -3.8756
*  d-type ANO's, max 8 functions can be used
   10   8
305.0115 91.40003 34.95829 14.83697 6.680748 3.029026 1.334839 0.558608
0.211743 0.084697
  0.00109794 -0.00147018  0.00160645 -0.00175957  0.00218102 -0.00225514  0.00708407 -0.04182672
  0.00897317 -0.01213601  0.01370374 -0.01583786  0.02622105 -0.03792106  0.02290400  0.13890590
  0.04059153 -0.05534681  0.06131654 -0.06836723  0.08996155 -0.10198111  0.28937362 -1.94745023
  0.12220192 -0.17423242  0.21292790 -0.26843796  0.50925106 -0.88862266  0.91976266  3.07937684
  0.24583476 -0.33937985  0.38703206 -0.38489955  0.09466900  1.28417085 -2.60583937 -2.86391028
  0.33196343 -0.26950346 -0.13259909  0.67317472 -1.36616480 -0.20792974  3.26219295  2.01574949
  0.32365695  0.18804296 -0.69334120  0.30635780  1.34016696 -1.16763674 -2.86673102 -1.19059707
  0.22200916  0.53484336  0.11255237 -0.86083240 -0.15642855  1.81486245  2.03510360  0.61971843
  0.07140538  0.26644908  0.54155001  0.10424955 -0.90892640 -1.72179293 -1.26890223 -0.29987576
  0.00160051  0.01741311  0.26415732  0.72986965  0.88327785  0.94858223  0.56489526  0.11417926
  1
     -0.7609
*  f-type ANO's, max 6 functions can be used
    6 	6
16.5744 6.5695 2.6039 1.0321 .4091 .1621
  0.04717270 -0.10674487  0.20193037 -0.41264654  0.67461023 -1.13610369
  0.21796642 -0.47236645  0.64561309 -0.36363521 -0.52427050  1.61021737
  0.47317671 -0.35102883 -0.53248265  1.14549569 -0.13426474 -1.52455145
  0.41130534  0.49372917 -0.45192159 -1.11275614  0.83867861  1.31383939
  0.14536769  0.42550996  0.72249791  0.28935846 -1.33298162 -1.04931481
  0.01262379  0.05778085  0.18656581  0.51848023  1.13966349  0.60292338
  0
*  g-type ANO's, max 4 functions can be used
    4   4
9.3740 3.6844 1.4482 .5692
  0.08546675 -0.40224501  0.74572105 -0.94274517
  0.45417197 -0.57032329 -0.24823011  1.38411182
  0.52480819  0.39052520 -0.65325421 -1.28616376
  0.20842173  0.49752873  0.88236023  0.73784362
  0
*  h-type ANO's, max 2 functions can be used
    2   2
4.6055 1.8102
  0.50453388 -1.04253598
  0.64558959  0.96158712
  0
************************************************************************
/Ga.ano-rcc.Roos.20s17p11d5f2g.10s9p7d5f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Ga Gallium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. 3d correlated in CASPT2             *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Ga(2P,s2p)  0.000  CASPT2  1/6                          *
*              Ga(4P,sp2)  0.000  CASPT2  1/6                          *
*              Ga+(1S,s2)  0.000  CASPT2  1/6                          *
*              Ga2         0.000  CASPT2  1/2                          *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p7d5f2g                              *
* Results                                                              *
* Contraction          CASPT2(Ga,2P)        IP     4P    EA(with SO)   *
* MB: 4s3p1d          -1942.1417143828    5.229  3.700                 *
* DZP:5s4p2d1f        -1942.5188255761    5.395  4.278                 *
* TZP:6s5p3d2f1g      -1942.6088621150    5.804  4.630                 *
* QZP:7s6p4d3f2g      -1942.6377408706    5.883  4.690                 *
* large:10s9p7d5f2g   -1942.6512054474    5.906  4.716   0.19          *
* Primitive:          -1942.6518151394    5.905  4.712                 *
* Expt.(averaged over J, 0.068 eV subtr.) 5.931  4.712   0.46          *
*                                                                      *
* The Ga dimer 3Pi_u state: CASPT2 results with 4s,4p,4d sigma active  *
* (6/10) with and without counterpoise correction (CP).  Contraction:  *
* 10s9p7d5f2g 3d correlated at the CASPT2 level, no level shift,       *
* Focktype=G1. The D_0 includes spin-orbit coupling (-0.106 eV).       *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)     2.7559     2.7564       2.6517       2.6554               *
* D_0(eV)     0.879      0.877        1.255        1.246    1.15+-0.02 *
* T_e(3Sigma_g^-)(cm-1)                              355               *
* w_e(cm-1)     160        160          130          128               *
************************************************************************
Options
OrbitalEnergies
EndOptions
   31.00   4
*  s-type ANO's, max 10 functions can be used
   20   10
10355576.5 1266094.91 243126.382 59939.0884 17482.8449
5759.89390 2080.96495 806.867808 330.102266 140.603358
60.7638025 26.0740890 11.7505618 5.26088773 2.27344888
0.93671031 0.34803569 0.14413960 0.05786674 0.02314670
 -0.00013837  0.00004016  0.00001432 -0.00000564  0.00000515 -0.00001238  0.00001076 -0.00001378  0.00001888  -0.00003272
 -0.00048236  0.00014018  0.00004996 -0.00001967  0.00001798 -0.00004322  0.00003761 -0.00004818  0.00006495  -0.00010941
 -0.00145580  0.00042389  0.00015109 -0.00005951  0.00005443 -0.00013062  0.00011338 -0.00014482  0.00020419  -0.00037033
 -0.00406727  0.00119037  0.00042407 -0.00016708  0.00015276 -0.00036706  0.00032081 -0.00041201  0.00052740  -0.00079186
 -0.01117849  0.00329423  0.00117429 -0.00046304  0.00042476 -0.00101370  0.00087559 -0.00110908  0.00170688  -0.00353036
 -0.03075391  0.00924194  0.00328901 -0.00129884  0.00119044 -0.00285085  0.00251833 -0.00325093  0.00372499  -0.00380947
 -0.08207005  0.02550365  0.00908708 -0.00360091  0.00333347 -0.00782296  0.00672461 -0.00835847  0.01474816  -0.03550885
 -0.19420662  0.06593469  0.02342294 -0.00934473  0.00868955 -0.02032888  0.01834915 -0.02361836  0.02409119  -0.00607946
 -0.35187472  0.14275064  0.05103937 -0.02063766  0.01975036 -0.04374278  0.03777977 -0.04458505  0.10188445  -0.29006010
 -0.36843323  0.21627207  0.07847720 -0.03226843  0.03126839 -0.06894879  0.06666534 -0.08589580  0.04858491   0.24973479
 -0.12959319  0.04341746  0.01843575 -0.00740714  0.00780727 -0.01488430  0.00438774  0.00595106  0.25097974  -1.49079102
  0.01285508 -0.53554818 -0.26995292  0.11291862 -0.11733298  0.25252175 -0.21312199  0.23752196 -1.20423760   6.39098830
  0.01220333 -0.57739166 -0.45896807  0.18749070 -0.19200708  0.56936305 -0.69819268  1.19311550 -0.42989082 -10.94204293
  0.00489515 -0.07557044  0.18087065 -0.07338955  0.11875732 -0.67084043  1.31428521 -3.14259022  4.73901655  10.90840414
  0.00235195  0.04000508  0.76358108 -0.36714160  0.52897524 -1.36564125  0.52909284  2.41180823 -7.58103750  -7.90198680
  0.00132221  0.01727636  0.29567147 -0.30179961  0.13885144  1.83728048 -2.79765149  0.52821065  7.44948665   4.82402104
  0.00014623  0.00138541  0.00242527  0.25311411 -1.12410070  0.63911433  3.04788432 -3.74485282 -6.57654809  -3.03539616
  0.00155716  0.01186317  0.06720279  0.70262528 -0.37942872 -2.00660813 -0.91958077  5.55219982  5.39255363   2.01252727
  0.00063657  0.00485059  0.03005562  0.26269601  1.05050709  0.69604446 -1.66454979 -4.79648439 -3.24032617  -1.02921268
  0.00004859  0.00037608  0.00362929 -0.00456877  0.23336692  0.49586768  1.59815580  2.10977593  1.13022814   0.32171326
  4
   -383.6645    -49.2785     -6.5764     -0.4340
*  p-type ANO's, max 9 functions can be used
   17   9
90552.6241 14381.9355 3644.97187 1189.35790 452.303881
190.172844 85.7836266 40.5051741 19.7467998 9.74583729
4.64962071 2.15570846 0.95912780 0.30563064 0.11118377
0.03995928 0.01598371
  0.00004752 -0.00001873  0.00000333 -0.00000713  0.00001394 -0.00001313  0.00001924 -0.00002112  0.00002909
  0.00026874 -0.00010599  0.00001879 -0.00003949  0.00007725 -0.00007820  0.00010251 -0.00008185  0.00017057
  0.00135943 -0.00053795  0.00009579 -0.00020835  0.00040698 -0.00036192  0.00057811 -0.00076216  0.00084329
  0.00617957 -0.00245355  0.00043476 -0.00090451  0.00177166 -0.00186280  0.00230786 -0.00143207  0.00393868
  0.02407509 -0.00967715  0.00172811 -0.00377834  0.00738194 -0.00643154  0.01065494 -0.01499550  0.01576359
  0.07712090 -0.03165865  0.00562992 -0.01164602  0.02287151 -0.02457101  0.02983690 -0.01648047  0.05290647
  0.19097323 -0.08166213  0.01471912 -0.03245655  0.06353575 -0.05364840  0.09465749 -0.14574099  0.14116791
  0.33621310 -0.15095352  0.02709362 -0.05489130  0.10816921 -0.12487383  0.13084585 -0.01789628  0.28653431
  0.35771544 -0.16534400  0.03047583 -0.07547242  0.16244782 -0.13192888  0.37665481 -0.78670507  0.68379423
  0.16998298  0.03855517 -0.01213496  0.03990338 -0.08357816  0.02643661 -0.66042407  2.51686038 -3.70234338
  0.02773905  0.38567152 -0.08284922  0.19800587 -0.67138728  1.25750791 -1.37055186 -2.77952996  5.45582402
  0.00703139  0.48435732 -0.11969225  0.31793930 -0.26157741 -1.33091892  3.46001856  1.45034982 -4.72269979
  0.00294081  0.22006447 -0.04232219 -0.24951114  1.38143018 -0.19186014 -3.08471442 -0.11168709  2.80114895
  0.00015344  0.01472461  0.32497315 -0.94271434 -0.51050862  1.56544135  1.89527900 -0.73636484 -1.64210838
 -0.00011831 -0.00433241  0.59394720  0.33503142 -0.67117791 -1.93610085 -1.11169170  1.45912358  1.52676238
 -0.00002308 -0.00035757  0.23067636  0.62464648  0.83075385  1.06386667  0.11552514 -2.09751273 -1.49746598
 -0.00000428 -0.00035108  0.00007223  0.00151006 -0.01598244  0.09672397  0.40535140  1.60418653  0.96786333
  3
    -42.7392     -4.5233     -0.2139
*  d-type ANO's, max 7 functions can be used
   11    7
330.102266 140.603358 60.7638025 26.0740890 11.7505618
5.26088773 2.27344888 0.93671031 0.34803569 0.13921428
0.05568571
  0.00092969 -0.00117893  0.00089200 -0.00161455  0.00231351 -0.00222505  0.00171359
  0.00349264 -0.00438628  0.00327334 -0.00530112  0.00538980 -0.00992177 -0.03192029
  0.01922219 -0.02460256  0.01867321 -0.03345246  0.04637293 -0.04836375  0.00681573
  0.06784978 -0.08820297  0.06708621 -0.11535121  0.14251071 -0.24123703 -0.54491232
  0.17671015 -0.24172645  0.19254035 -0.38401389  0.57338696 -0.65290672 -0.12702063
  0.31611783 -0.35547967  0.23420341 -0.17725901 -0.43892705  1.52040646  1.52088103
  0.36962378 -0.04759014 -0.18547899  0.85783887 -0.79901888 -1.10667315 -2.23063201
  0.28613764  0.45929280 -0.51997862 -0.07482825  1.41528347  0.04764143  2.14493588
  0.10392431  0.40916356  0.17026837 -0.94233181 -0.93616978  0.96064638 -1.92747212
  0.00056809  0.13389557  0.67244181  0.55935428 -0.13357624 -1.52697626  1.64297524
  0.00247227  0.04140793  0.18570157  0.32097266  0.66042351  1.11150109 -0.88367967
  1
  -1.1608
*  f-type ANO's, max 5 functions can be used
    5    5
5.702685 2.281074 0.763601 0.305440 0.122176
  0.37794144 -0.58393845  0.71456318 -0.82485728  0.46215383
  0.49142853 -0.04868690 -0.46677163  1.22386077 -0.94264160
  0.37344934  0.47096359 -0.50556451 -0.79114100  1.41281244
  0.00547749  0.40945119  0.63236179 -0.16303067 -1.71542142
  0.02514727  0.12849384  0.36975072  0.69458249  1.15702906
  0
*  g-type ANO's, max 2 functions can be used
    2    2
0.916320 0.366528
  0.94076765 -0.77589441
  0.09786256  1.21551586
  0
************************************************************************
/Ge.ano-rcc.Roos.20s17p11d5f2g.10s9p8d5f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Ge Germanium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. 3d correlated in CASPT2             *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Ge(3P,s2p2)  0.000  CASPT2  1/4                         *
*              Ge(5S,sp3)   0.000  CASPT2  1/4                         *
*              Ge+(2P,s2p)  0.000  CASPT2  1/4                         *
*              Ge2          0.000  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 4s3p1d - 10s9p8d5f2g                              *
* Results                                                              *
* Contraction           CASPT2(Ge,3P)      IP     4P    EA(with SO)    *
* MB: 4s3p1d           -2096.9995893433  7.311  3.654                  *
* DZP:5s4p2d1f         -2097.3300444192  7.498  4.434                  *
* TZP:6s5p3d2f1g       -2097.4747703501  7.842  4.975                  *
* QZP:7s6p4d3f2g       -2097.5143334800  7.892  5.068                  *
* large:10s9p8d5f2g    -2097.5322057627  7.905  5.100   1.209          *
* Primitive:           -2097.5323608082  7.904  5.098                  *
* Expt.(averaged over J, 0.026 eV added) 7.91   -       1.233          *
*                                                                      *
* The Ge dimer 3Sigma_g- state: CASPT2 results with 4s,4p 4dsigma,4dpi *
* active (8/14) with and without counterpoise correction (CP).         *
* Contraction: 10s9p8d5f2g 3d correlated at the CASPT2 level,          *
* no level shift, Focktype=G1.                                         *
* The D_0 includes spin-orbit coupling (-0.101 eV).                    *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)     2.420      2.420        2.361       2.362      2.368      *
* D_0(eV)    2.422      2.420        2.686       2.674       2.71      *
* w_e(cm-1)  275.8      275.7        287.8       287.3      287.9      *
************************************************************************
Options
OrbitalEnergies
EndOptions
   32.00   4
*  s-type ANO's, max 10 functions can be used
   20   10
11970659.3 1480992.24 285238.233 70270.5813 20455.6735
6723.46206 2423.32745 937.708005 383.170496 163.295309
71.0951088 30.5021907 13.8338405 6.24702969 2.73692871
1.15424248 0.44057840 0.18672839 0.07498664 0.02999466
  0.00013488 -0.00004290  0.00001661 -0.00000473  0.00000475 -0.00001296  0.00001305 -0.00001484  0.00001901  -0.00003552
  0.00046324 -0.00014749  0.00005710 -0.00001625  0.00001634 -0.00004455  0.00004496 -0.00005112  0.00006439  -0.00011626
  0.00138820 -0.00044277  0.00017149 -0.00004881  0.00004909 -0.00013376  0.00013435 -0.00015247  0.00020111  -0.00039608
  0.00383745 -0.00122930  0.00047626 -0.00013554  0.00013653 -0.00037147  0.00037818 -0.00042950  0.00051327  -0.00080859
  0.01040458 -0.00335459  0.00130130 -0.00037049  0.00037336 -0.00101400  0.00100981 -0.00113507  0.00164160  -0.00376210
  0.02824699 -0.00925779  0.00359614 -0.00102371  0.00103685 -0.00280221  0.00291807 -0.00329803  0.00350625  -0.00332333
  0.07494503 -0.02529759  0.00987338 -0.00281400  0.00286071 -0.00766738  0.00758926 -0.00826706  0.01389973  -0.03799801
  0.17878602 -0.06501681  0.02558519 -0.00729584  0.00754611 -0.01984002  0.02168811 -0.02367740  0.02222699   0.00226316
  0.33305209 -0.14140023  0.05691059 -0.01629779  0.01719299 -0.04374186  0.04434418 -0.04314776  0.09698286  -0.31835551
  0.37200130 -0.21952840  0.09223903 -0.02653854  0.02919438 -0.07110826  0.08955634 -0.08949786  0.04808542   0.32611423
  0.15301421 -0.08417697  0.03834496 -0.01127306  0.01180135 -0.03045592  0.01260075 -0.00204218  0.26952454  -1.77236311
  0.00573300  0.45650849 -0.26822032  0.08141854 -0.09099838  0.22770326 -0.20729506  0.17078103 -1.08973006   6.95701314
  0.00247001  0.58890779 -0.52590175  0.16811808 -0.19033021  0.60363245 -1.01671350  1.49305779 -0.77577979 -11.59679948
 -0.00152437  0.12285970  0.06791079 -0.02891502  0.06877060 -0.47840974  1.70772205 -3.81874517  5.19641291  11.48308605
  0.00087849  0.00699730  0.77931421 -0.33508724  0.44186210 -1.62528576  0.73764448  3.56132934 -8.12015557  -8.38474579
 -0.00042631  0.00075994  0.38502935 -0.34267419  0.28979235  1.63997895 -3.70745237 -0.85080004  8.08086968   5.18062700
  0.00026626  0.00069481 -0.00201038  0.24128655 -0.91940040  1.24380368  4.36827705 -2.50059424 -7.33535398  -3.27022500
 -0.00022282 -0.00002446  0.02599379  0.72112632 -0.75573422 -2.36983477 -2.27547826  4.77767133  6.18645868   2.14893595
  0.00000142  0.00043742  0.00674172  0.27477448  1.15003201  0.72612344 -0.58115698 -4.68911040 -3.88990762  -1.09259436
 -0.00001415  0.00004437  0.00210730  0.00201712  0.31242522  0.44790084  1.05359757  2.26860924  1.46108332   0.35076325
  4
   -410.7842    -53.4263     -7.4017     -0.5673
*  p-type ANO's, max 9 functions can be used
   17   9
107733.407 16914.3717 4228.30428 1365.48607 515.629637
215.745640 97.0110005 45.7406576 22.2919728 11.0215348
5.26978175 2.46252568 1.11426208 0.37505431 0.14250412
0.05239273 0.02095709
  0.00004559 -0.00001762  0.00000367 -0.00000701  0.00001363 -0.00001367  0.00001935 -0.00002346  0.00002736
  0.00025225 -0.00009755  0.00002028 -0.00003811  0.00007366 -0.00007867  0.00010005 -0.00009099  0.00017199
  0.00125806 -0.00048821  0.00010196 -0.00019718  0.00038509 -0.00036679  0.00056550 -0.00082004  0.00070816
  0.00569272 -0.00221595  0.00046032 -0.00085719  0.00165223 -0.00183199  0.00219264 -0.00153725  0.00407888
  0.02229464 -0.00878677  0.00183981 -0.00357545  0.00699702 -0.00653826  0.01047127 -0.01628445  0.01295697
  0.07229455 -0.02907966  0.00605747 -0.01122538  0.02164259 -0.02453290  0.02875831 -0.01801298  0.05677170
  0.18248954 -0.07651828  0.01615107 -0.03161980  0.06216438 -0.05677226  0.09650639 -0.16373236  0.11686529
  0.32983834 -0.14523774  0.03047710 -0.05559832  0.10659972 -0.12893078  0.12974483 -0.02476167  0.34711833
  0.36535261 -0.16735998  0.03609651 -0.07816691  0.17091860 -0.15236594  0.40778839 -0.90486734  0.51965041
  0.18400043  0.02187196 -0.00982775  0.03004268 -0.07347577  0.02741222 -0.68715313  2.92319343 -3.43172687
  0.02790385  0.37327926 -0.09196682  0.20539044 -0.65844031  1.30067285 -1.43245583 -3.35969804  5.31575731
  0.00135957  0.49270987 -0.14041835  0.31777148 -0.31254134 -1.28620264  3.68124680  1.95532717 -4.87341012
  0.00044846  0.23128858 -0.05109268 -0.22403263  1.37955122 -0.38580703 -3.38728138 -0.36470359  3.10893685
 -0.00003168  0.01648608  0.34368898 -0.93363830 -0.37378742  1.80918360  2.11799254 -0.69317779 -1.98021279
 -0.00002438 -0.00353821  0.59046643  0.28540161 -0.85525662 -2.04515191 -1.17639791  1.47477016  1.85531247
 -0.00001662  0.00032939  0.21639171  0.68770199  0.89044640  1.01286625  0.08394945 -2.05571767 -1.76438363
  0.00000225 -0.00033292 -0.00265592  0.01096645  0.01027337  0.12208438  0.41543261  1.52968821  1.11489046
  3
    -46.5217     -5.2046     -0.2897
*  d-type ANO's, max 8 functions can be used
   11    8
383.170496 163.295309 71.0951088 30.5021907 13.8338405
6.24702969 2.73692871 1.15424248 0.44057840 0.17623136
0.07049254
  0.00085103 -0.00102073  0.00094897 -0.00140641  0.00218617 -0.00250201  0.00154806 -0.01083843
  0.00309155 -0.00363852  0.00331315 -0.00441142  0.00447189 -0.00660516 -0.03059923  0.09936449
  0.01755658 -0.02122815  0.01979880 -0.02913629  0.04354952 -0.05107294  0.00445522 -0.14412174
  0.06334338 -0.07726999  0.07176014 -0.10096028  0.12823490 -0.19553408 -0.52800370  1.99282164
  0.16854784 -0.21889406  0.21330022 -0.35215204  0.56882698 -0.72412913 -0.27320775 -3.35697389
  0.31286159 -0.34293550  0.28719115 -0.21605995 -0.31746972  1.48098195  1.78511973  3.08189796
  0.37480454 -0.07094620 -0.17495847  0.83187903 -0.96622068 -0.90460914 -2.50194983 -2.11729079
  0.28839336  0.40575886 -0.61003964 -0.01336842  1.46364907 -0.23525597  2.32221621  1.24281767
  0.09730183  0.43225143  0.19298072 -0.99442616 -0.82851715  1.20324270 -1.94811101 -0.71284337
  0.00089740  0.19589588  0.65411632  0.57382448 -0.26196877 -1.64524822  1.54894519  0.42497267
  0.00215877  0.04389809  0.14501212  0.36625107  0.73099597  1.13116112 -0.79926012 -0.17674569
  1
     -1.5916
*  f-type ANO's, max 5 functions can be used
    5    5
6.673030 2.669212 0.889600 0.355840 0.142336
  0.38519694 -0.48642295  0.76517701 -0.83470015  0.46781776
  0.50187592 -0.09404168 -0.43853212  1.22917103 -0.93161091
  0.35212847  0.40453914 -0.60265250 -0.81514407  1.38030542
  0.00488450  0.50230665  0.63707712 -0.12581134 -1.69053629
  0.02763832  0.15274816  0.30822466  0.67738988  1.18171241
  0
*  g-type ANO's, max 2 functions can be used
    2    2
1.067520 0.427008
  0.86628101 -0.85826168
  0.20803613  1.20157266
  0
************************************************************************
/As.ano-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* As Arsenic atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. No core correlation                 *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            4f Optimized CASPT2                                       *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              As(4S,s2p3)  0.000  CASPT2  1/8                         *
*              As(2D,s2p3)  0.000  CASPT2  1/8                         *
*              As+(3P,s2p2) 0.000  CASPT2  1/8                         *
*              As-(3P,s2p4) 0.000  CASPT2  1/8                         *
*              As2          0.000  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results(eV)                                                          *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results(eV)                                                          *
* Contraction           CASPT2(As,4S)      2D     IP      EA           *
* MB: 4s3p1d           -2258.9415788603  1.828  9.834  -1.805          *
* DZP:5s4p2d1f         -2259.0116365432  1.448  9.859   0.289          *
* TZP:6s5p3d2f1g       -2259.0243343426  1.397  9.902   0.512          *
* QZP:7s6p4d3f2g       -2259.0265971489  1.381  9.905   0.547          *
* large:9s8p6d4f2g     -2259.0273394019  1.377  9.904   0.554          *
* Primitive:           -2259.0273683383  1.377  9.904   0.554          *
* Expt. (averaged over J)                1.337  10.03   0.754          *
*                                                                      *
* The As dimer 1Sigma_g+ state: CASPT2 results with 4s,4p              *
* active (10/8) with and without counterpoise correction (CP).         *
* Contraction: 9s8p6d4f2g  No core correlation,                        *
* no level shift, Focktype=G1.                                         *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.137      2.137        2.131      2.133         2.103     *
* D_0(eV)   3.045      3.042        3.796      3.774         3.93      *
* w_e(cm-1) 409        409           414       413           430       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   33.00   4
*  s-type ANO's, max 9 functions can be used
   20  9
13607698.3 1701060.33 328358.185 80796.8273 23472.3287
7698.57727 2770.04924 1070.81726 437.396929 186.432063
81.4457494 34.8379522 15.8545834 7.21132062 3.19862418
1.37632418 0.53686449 0.23091682 0.09282025 0.03712810
  0.00013409 -0.00004282  0.00001663 -0.00000565  0.00000408 -0.00000740  0.00000774 -0.00001583   0.00004278
  0.00045454 -0.00014530  0.00005643 -0.00001917  0.00001386 -0.00002508  0.00002607 -0.00005339   0.00014681
  0.00135473 -0.00043385  0.00016855 -0.00005728  0.00004139 -0.00007501  0.00007936 -0.00016147   0.00042333
  0.00371276 -0.00119396  0.00046401 -0.00015767  0.00011426 -0.00020567  0.00020904 -0.00042968   0.00124515
  0.00995003 -0.00322075  0.00125314 -0.00042598  0.00030793 -0.00055874  0.00061299 -0.00122564   0.00288025
  0.02668410 -0.00877189  0.00341799 -0.00116177  0.00084819 -0.00150395  0.00144706 -0.00298678   0.00974696
  0.07026969 -0.02376760  0.00930132 -0.00316529  0.00230191 -0.00414684  0.00482245 -0.00925653   0.01730182
  0.16828774 -0.06101115  0.02406930 -0.00819600  0.00612120 -0.01040800  0.00923791 -0.01839884   0.06938071
  0.32035528 -0.13438670  0.05412867 -0.01851013  0.01389342 -0.02384271  0.03043282 -0.05175095   0.04239604
  0.37776993 -0.21630959  0.09082021 -0.03120905  0.02492743 -0.03742839  0.02428938 -0.04001929   0.27297287
  0.17399759 -0.11031751  0.04996229 -0.01748562  0.01245877 -0.02466790  0.06644062 -0.09549639  -0.39903800
  0.01000589  0.40842776 -0.23534942  0.08511690 -0.06575073  0.11794500 -0.24272760  0.37184473   0.68717949
  0.00211358  0.61252503 -0.52806174  0.20060251 -0.16149714  0.26288223 -0.00976223  0.18789778  -4.40378115
 -0.00143672  0.15337868 -0.01304613  0.00047263  0.02026427 -0.00658375 -0.57739848  0.56334848   9.38565964
  0.00091148  0.00870794  0.74851258 -0.37373947  0.27177476 -0.75416135  2.32547963 -4.25723924 -10.30124104
 -0.00039929  0.00211997  0.42681618 -0.40575676  0.60792654 -0.64314959 -2.29624241  7.29933963   7.48058022
  0.00026400  0.00053172  0.01418928  0.23141388 -0.98897604  3.51324975 -0.57143804 -8.10640781  -4.75926868
 -0.00027036  0.00061832  0.05193501  0.70612755 -0.90115106 -3.30597272  3.62985942  7.00151257   2.96319826
 -0.00004140  0.00057711  0.02000474  0.30420728  1.21123871  0.35799241 -4.41777157 -4.29603554  -1.41715883
 -0.00003492  0.00003055  0.00328660  0.01159531  0.32471289  0.85632951  2.32053911  1.57478084   0.43987670
  4
   -438.8931    -57.7704     -8.2735     -0.7031
*  p-type ANO's, max 8 functions can be used
   17    8
125521.251 19517.1898 4819.49443 1541.54569 578.256755
240.834942 107.949281 50.8096887 24.7451939 12.2452487
5.87135098 2.76369541 1.27006982 0.45192273 0.17558728
0.06531317 0.02612527
  0.00004440 -0.00001742  0.00000380 -0.00000336  0.00000500 -0.00000674  0.00001189 -0.00002135
  0.00024098 -0.00009461  0.00002061 -0.00001827  0.00002617 -0.00002987  0.00005422 -0.00017760
  0.00118663 -0.00046745  0.00010232 -0.00009027  0.00013829 -0.00020928  0.00036311 -0.00032178
  0.00534256 -0.00211105  0.00045938 -0.00040797  0.00057079 -0.00057320  0.00106794 -0.00483332
  0.02099413 -0.00839607  0.00184284 -0.00162415  0.00252050 -0.00398921  0.00690071 -0.00406008
  0.06870640 -0.02802819  0.00611659 -0.00543510  0.00751029 -0.00703642  0.01340619 -0.07059016
  0.17595482 -0.07479089  0.01655481 -0.01457222  0.02299519 -0.03850579  0.06675304 -0.01945696
  0.32413371 -0.14468973  0.03182076 -0.02837020  0.03734870 -0.02422049  0.05174311 -0.48623307
  0.36896347 -0.17209833  0.03898160 -0.03403436  0.06142541 -0.14045511  0.23208960  0.44224220
  0.19404096  0.00945488 -0.00765380  0.00544284 -0.03040567  0.17523162 -0.31099909 -1.03456230
  0.03145440  0.36568680 -0.09505062  0.08909273 -0.09150512 -0.12303005  0.12440347  3.87650887
  0.00138270  0.49855176 -0.15190004  0.13137797 -0.29076119  0.91836283 -1.65885367 -5.40696756
  0.00049841  0.23631040 -0.05237485  0.07754948 -0.01005795 -1.07691033  3.19956166  3.71673306
 -0.00007135  0.01775046  0.33469002 -0.56528705  1.33293479 -0.49143134 -3.17381117 -1.84789915
 -0.00002305 -0.00348329  0.55276601 -0.32882679 -1.10883536  2.01091096  2.65221386  1.08985506
 -0.00001785 -0.00013719  0.25044472  0.61210938 -0.50633975 -2.45104259 -1.79505167 -0.57241401
  0.00000177 -0.00027866  0.03680881  0.50913010  0.97731720  1.40479181  0.78186766  0.21148597
  3
    -50.4868     -5.9334     -0.3690
*  d-type ANO's, max 6 functions can be used
   11    6
437.396929 186.432063 81.4457494 34.8379522 15.8545834
7.21132062 3.19862418 1.37632418 0.53686449 0.21474580
0.08589832
  0.00079473 -0.00022207  0.00027764 -0.00064914  0.00149859 -0.00306205
  0.00281464 -0.00082889  0.00073137  0.00087131 -0.00418205  0.01975719
  0.01646346 -0.00463237  0.00553080 -0.01084186  0.02301472 -0.04129893
  0.06070334 -0.01763663  0.01743919 -0.00221926 -0.02776657  0.22588395
  0.16369729 -0.04666990  0.05467740 -0.10004559  0.21006324 -0.25463621
  0.31080112 -0.09333542  0.09677684 -0.00942962 -0.12229750  1.89088797
  0.37794139 -0.10699579  0.14767072 -0.42970921  1.17593458 -2.84694403
  0.28801246 -0.09606300  0.11174353  0.45133068 -2.43700354  1.86519475
  0.09289016  0.38917754 -1.01166191  0.85492488  2.27515514 -0.92048720
  0.00046522  0.60065492  0.30386208 -1.75301145 -1.57197528  0.46208028
  0.00188994  0.16914008  0.71092153  1.26517077  0.69720570 -0.16423387
   1
     -2.0674
*  f-type ANO's, max 4 functions can be used
    4    4
1.091932 0.436773 0.174709 0.069883
  0.06795109 -0.27587570  0.91244603 -1.03522646
  0.62186429 -0.78318410 -0.59028520  1.50670667
  0.41220236  0.94141244 -0.37935830 -1.55517689
  0.06082495  0.17315301  0.87178520  1.09144707
  0
*  g-type ANO's, max 2 functions can be used
    2    2
0.545966 0.218386
  0.70914372 -0.99205239
  0.40768201  1.14928158
  0
************************************************************************
/Se.ano-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Se Selenium atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. No core correlation                 *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            4f Optimized CASPT2                                       *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Se(3P,s2p4)  0.000  CASPT2  1/5                         *
*              Se(1D,s2p4)  0.000  CASPT2  1/5                         *
*              Se+(4S,s2p3) 0.000  CASPT2  1/5                         *
*              Se-(2P,s2p5) 0.000  CASPT2  1/5                         *
*              Se2          0.000  CASPT2  1/5                         *
*                                                                      *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results(eV)                                                          *
* Contraction           CASPT2(Se,3P)      2D     IP      EA           *
* MB: 4s3p1d           -2427.9727446720   1.332  9.31   -0.346         *
* DZP:5s4p2d1f         -2428.0737916524   1.108  9.26    1.583         *
* TZP:6s5p3d2f1g       -2428.0938470003   1.074  9.37    1.836         *
* QZP:7s6p4d3f2g       -2428.0976132064   1.065  9.39    1.871         *
* large:9s8p6d4f2g     -2428.0987466117   1.063  9.39    1.877         *
* Primitive:           -2428.0988196900   1.063  9.39    1.878         *
* Expt. (averaged over J)                 1.070  9.63    2.038         *
*                                                                      *
* The Se dimer 3Sigma_g- state: CASPT2 results with 4s,4p              *
* active (10/8) with and without counterpoise correction (CP).         *
* Contraction: 9s8p6d4f2g  No core correlation,                        *
* no level shift, Focktype=G1.                                         *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.205      2.205        2.177      2.180         2.166     *
* D_0(eV)   2.473      2.470        3.468      3.426         3.41      *
* w_e(cm-1) 363        363          387        385           385       *
* An SO contribution of 0.210 eV has been subtracted from D_0.         *
************************************************************************
Options
OrbitalEnergies
EndOptions
   34.00   4
*  s-type ANO's, max 9 functions can be used
   20   9
15378932.6 1954263.97 379640.600 93606.4895 27183.3190
8900.62483 3196.47473 1233.77521 503.459159 214.598772
94.0903310 40.3524084 18.4102151 8.39551085 3.74750995
1.62931926 0.64159155 0.27892038 0.11201749 0.04480699
  0.00013340 -0.00004285  0.00001689 -0.00000524  0.00000486 -0.00000665  0.00001425 -0.00000252   0.00004573
  0.00044394 -0.00014275  0.00005627 -0.00001746  0.00001637 -0.00002057  0.00005862  0.00001161   0.00017217
  0.00131275 -0.00042290  0.00016676 -0.00005176  0.00004731 -0.00007242  0.00009328 -0.00011015   0.00036576
  0.00355982 -0.00115121  0.00045414 -0.00014095  0.00013652 -0.00012456  0.00076334  0.00061354   0.00190167
  0.00942529 -0.00306877  0.00121180 -0.00037621  0.00032592 -0.00069928 -0.00053745 -0.00298450   0.00046337
  0.02496059 -0.00824216  0.00326003 -0.00101210  0.00106448 -0.00010431  0.01102493  0.01430524   0.02332852
  0.06521183 -0.02214271  0.00879159 -0.00273175  0.00211475 -0.00754919 -0.02139976 -0.05294403  -0.02790375
  0.15686512 -0.05674304  0.02271185 -0.00706206  0.00923188  0.01648449  0.19922534  0.31417146   0.36320864
  0.30555598 -0.12681330  0.05172278 -0.01613694  0.00900911 -0.08002158 -0.38038793 -0.76111177  -0.60485504
  0.38147719 -0.21138175  0.08978342 -0.02815290  0.03321857  0.02096963  0.45119494  0.69379372   1.00017009
  0.19844667 -0.13758114  0.06269415 -0.01994277  0.00922774 -0.10590568 -0.47046802 -1.07095276  -1.24762417
  0.01675806  0.34730674 -0.19846904  0.06530794 -0.04250993  0.25435325  0.86365406  2.32873628   2.35087950
  0.00150859  0.63749045 -0.53653480  0.18667838 -0.21223626  0.06533801 -1.49008705 -2.54535190  -6.82460657
 -0.00108917  0.19611517 -0.10608366  0.03546271  0.02136372  0.22344808  0.58762737  3.21627783  11.50928817
  0.00066645  0.00714947  0.73952025 -0.34116602  0.27153165 -0.85152611  1.61338035 -6.29689557 -11.52397482
 -0.00038567  0.00207219  0.50611556 -0.44148640  0.71153740 -0.75490582 -1.77058158  8.51454080   7.93322140
  0.00023202 -0.00018169  0.01572781  0.22027453 -1.09817051  3.69068897 -1.05623275 -8.65094002  -4.78359335
 -0.00013271  0.00068040  0.02111409  0.73064255 -0.86880038 -3.43265879  3.97496381  7.07318717   2.80250363
  0.00005299  0.00028188  0.00316571  0.30778782  1.24645138  0.39548682 -4.54830710 -4.12007455  -1.22766017
 -0.00000920  0.00004853  0.00120038  0.00853749  0.28526429  0.86969044  2.34799869  1.46595066   0.34991718
  4
   -468.0186    -62.3329     -9.2130     -0.8615
*  p-type ANO's, max 8 functions can be used
   17    8
143787.987 22177.9579 5417.05211 1717.34277 640.168071
265.442121 118.609169 55.7211799 27.1086699 13.4156096
6.44473102 3.05260072 1.42246062 0.53091722 0.20950282
0.07859904 0.03143961
  0.00004387 -0.00001746  0.00000416 -0.00000379  0.00000555 -0.00000759  0.00001214 -0.00002196
  0.00023412 -0.00009323  0.00002217 -0.00002025  0.00002837 -0.00003364  0.00005797 -0.00017387
  0.00113950 -0.00045529  0.00010877 -0.00009868  0.00015052 -0.00022807  0.00034737 -0.00033524
  0.00510360 -0.00204553  0.00048591 -0.00044495  0.00060382 -0.00063631  0.00117191 -0.00466908
  0.02009782 -0.00815042  0.00195283 -0.00176902  0.00274769 -0.00434699  0.00651624 -0.00427913
  0.06624241 -0.02739467  0.00652710 -0.00598508  0.00799583 -0.00792447  0.01523464 -0.06904935
  0.17151841 -0.07388338  0.01785830 -0.01616048  0.02568121 -0.04276702  0.06345558 -0.02424517
  0.32041434 -0.14500039  0.03484386 -0.03213141  0.04032505 -0.02919378  0.06973433 -0.48238257
  0.37147381 -0.17600464  0.04355809 -0.03883433  0.07268361 -0.15831849  0.20381742  0.42662457
  0.20066672  0.00192238 -0.00663717  0.00409769 -0.04004975  0.19713270 -0.25229856 -1.00338088
  0.03383131  0.36304258 -0.10404119  0.10270568 -0.09272727 -0.12757328 -0.03105875  3.92474520
  0.00136998  0.50260055 -0.17054468  0.14799466 -0.35470023  1.06679616 -1.44745541 -5.71198827
  0.00051765  0.23567552 -0.05279242  0.09160324  0.06592054 -1.43356294  3.18340939  4.17779371
 -0.00007702  0.01847438  0.35404546 -0.64579008  1.39560492 -0.04593880 -3.40058894 -2.19858427
  0.00000234 -0.00250187  0.54559764 -0.30479385 -1.38923917  1.65734189  2.92967425  1.28675090
 -0.00001570  0.00021647  0.24644882  0.74436934 -0.18661285 -2.31354197 -2.05690485 -0.67702552
  0.00000373 -0.00024034  0.02873077  0.38030633  0.86362136  1.43741547  0.93379884  0.25332449
  3
    -54.6552     -6.7256     -0.4047
*  d-type ANO's, max 6 functions can be used
   11    6
503.459159 214.598772 94.0903310 40.3524084 18.4102151
8.39551085 3.74750995 1.62931926 0.64159155 0.25663662
0.10265465
  0.00071987 -0.00020026  0.00025614 -0.00073300  0.00127586 -0.00152803
  0.00251223 -0.00075836  0.00066562  0.00231566 -0.00149964 -0.01421401
  0.01493946 -0.00420267  0.00512830 -0.01074681  0.02211380 -0.05504293
  0.05613713 -0.01652919  0.01600567  0.00163406 -0.03650458  0.23086824
  0.15590320 -0.04449598  0.05228499 -0.09953276  0.20690488 -0.41697531
  0.30691747 -0.09378916  0.09829630  0.00520174 -0.13171212  2.16279957
  0.38319179 -0.10889806  0.15450557 -0.47465566  1.23070351 -3.04949263
  0.29279913 -0.10071237  0.12679784  0.50168436 -2.49945636  1.97785588
  0.09052043  0.38742565 -1.05542178  0.80198022  2.31954989 -0.97295123
  0.00044611  0.60950269  0.35827449 -1.72299392 -1.60327552  0.48847167
  0.00176866  0.16185797  0.67660951  1.27255194  0.72192230 -0.17552507
  1
     -2.5908
*  f-type ANO's, max 4 functions can be used
    4    4
1.192840 0.477136 0.190854 0.0763416
  0.10406422 -0.37453804  1.09692391 -0.79411919
  0.67461022 -0.64669460 -1.01312154  1.31109424
  0.33939813  1.00689531  0.11316291 -1.57380466
  0.03659208  0.08045731  0.59997042  1.27169123
  0
*  g-type ANO's, max 2 functions can be used
    2    2
0.596420 0.238567
  0.76146941 -0.95247733
  0.34528495  1.16954138
  0
************************************************************************
/Br.ano-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Br Bromine atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4s and 4p orbitals. No core correlation                 *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            4f Optimized CASPT2                                       *
*            2g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Br(2P,s2p5)  0.000  CASPT2  1/6                         *
*              Br+(3P,s2p4) 0.000  CASPT2  1/6                         *
*              Br-(1S,s2p6) 0.000  CASPT2  1/6                         *
*              Br2          0.000  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results(eV)                                                          *
* Contraction           CASPT2(Br,2P)      IP      EA                  *
* MB: 4s3p1d           -2604.2998243567  11.78    1.305 	       *
* DZP:5s4p2d1f         -2604.4287252874  11.50    3.068 	       *
* TZP:6s5p3d2f1g       -2604.4565755543  11.60    3.327 	       *
* QZP:7s6p4d3f2g       -2604.4616557137  11.62    3.364 	       *
* large:9s8p6d4f2g     -2604.4631195288  11.62    3.367 	       *
* Primitive:           -2604.4631793686  11.60    3.367 	       *
* Expt.(averaged over J)                 11.87    3.516 	       *
*                                                                      *
* The Br dimer 1Sigma_g+ state: CASPT2 results with 4s,4p              *
* active (10/8) with and without counterpoise correction (CP).         *
* Contraction: 9s8p6d4f2g  No core correlation,                        *
* no level shift, Focktype=G1.                                         *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.335      2.335        2.295      2.298        2.281      *
* D_0(eV)   1.178      1.175        1.822      1.798        1.96       *
* w_e(cm-1) 292        292          318        317          325        *
* An SO contribution of 0.282 eV has been subtracted from D_0.         *
************************************************************************
Options
OrbitalEnergies
EndOptions
   35.00   4
*  s-type ANO's, max 9 functions can be used
   20   9
17028964.9 2186438.81 426256.871 105103.670 30487.8213
9970.05197 3574.64352 1376.85529 560.732930 238.734218
104.773142 45.0684265 20.6137781 9.44445062 4.25252005
1.87261996 0.74603755 0.32701681 0.13158082 0.05263232
 -0.00013462  0.00004548  0.00000954 -0.00000974  0.00000496 -0.00000837  0.00000836 -0.00001474   0.00003652
 -0.00044229  0.00014956  0.00003137 -0.00003202  0.00001633 -0.00002751  0.00002726 -0.00004811   0.00012210
 -0.00130094  0.00044078  0.00009242 -0.00009439  0.00004808 -0.00008120  0.00008226 -0.00014442   0.00034475
 -0.00350261  0.00119126  0.00024959 -0.00025512  0.00013052 -0.00021864  0.00021127 -0.00037491   0.00102042
 -0.00918340  0.00314537  0.00065822 -0.00067393  0.00034283 -0.00058110  0.00061696 -0.00107057   0.00222688
 -0.02405403  0.00835243  0.00174335 -0.00179043  0.00092438 -0.00152533  0.00138151 -0.00248406   0.00799843
 -0.06239651  0.02228196  0.00462857 -0.00478391  0.00243820 -0.00413567  0.00477333 -0.00810605   0.01274408
 -0.15033393  0.05706946  0.01174142 -0.01229336  0.00649653 -0.01034850  0.00862478 -0.01568221   0.06270798
 -0.29659185  0.12885314  0.02608249 -0.02803377  0.01461225 -0.02417487  0.03219269 -0.05246215   0.04331676
 -0.38191226  0.21986756  0.04388731 -0.04919004  0.02788060 -0.04005295  0.02574020 -0.04879568   0.34218226
 -0.21207061  0.16046707  0.03367423 -0.03856052  0.01897154 -0.03521946  0.08975314 -0.12980229  -0.37655523
 -0.02327678 -0.33903751 -0.08460344  0.10196395 -0.05192456  0.09789135 -0.26020098  0.40806672   0.60135039
 -0.00888124 -0.73165902 -0.30159887  0.33658716 -0.19758154  0.28969314  0.02962953  0.10275696  -4.58527400
 -0.00123545 -0.24895810 -0.08554918  0.09982437 -0.01183927  0.09259601 -0.84472860  1.01672101   9.83946386
  0.01647419  0.12187451  0.52088267 -0.58623957  0.26212428 -0.79550856  2.78800390 -5.11544776 -10.82273623
  0.01273639  0.09637941  0.31321488 -0.65202065  0.77019003 -0.92446399 -2.63953322  8.15468363   7.87193392
  0.00097445  0.00563125  0.10419005  0.19039721 -1.07504952  3.98830684 -0.43541455 -8.77353435  -4.96486655
  0.00271687  0.00536645  0.30149234  0.67644075 -0.95261471 -3.70064241  3.57225737  7.41016830   3.03215372
  0.00087903  0.00130610  0.12278542  0.28834682  1.28544384  0.56735426 -4.38704349 -4.46801388  -1.40779331
  0.00001929 -0.00000191  0.00343490  0.00773775  0.28358777  0.78318266  2.32714970  1.64987837   0.43221197
  4
   -498.1383    -67.0881    -10.1941     -1.0223
*  p-type ANO's, max 8 functions can be used
   17    8
161308.088 24714.5235 5979.86815 1880.77245 697.098673
287.865210 128.245954 60.1299881 29.2171045 14.4495618
6.94849207 3.30702782 1.55878661 0.60857956 0.24319665
0.09204012 0.03681605
  0.00004394 -0.00001836  0.00000446 -0.00000456  0.00000622 -0.00000866  0.00001184 -0.00002255
  0.00023115 -0.00009668  0.00002341 -0.00002392  0.00003102 -0.00003851  0.00005872 -0.00017015
  0.00111396 -0.00046740  0.00011373 -0.00011632  0.00016602 -0.00025221  0.00031868 -0.00035348
  0.00496455 -0.00208978  0.00050568 -0.00051672  0.00064436 -0.00072249  0.00121412 -0.00449881
  0.01956735 -0.00832989  0.00203374 -0.00208072  0.00303638 -0.00479644  0.00587763 -0.00461291
  0.06479545 -0.02811831  0.00683155 -0.00698218  0.00854977 -0.00910926  0.01618394 -0.06707370
  0.16887142 -0.07625438  0.01881910 -0.01927967  0.02892985 -0.04784353  0.05718259 -0.02976797
  0.31770996 -0.15068312  0.03703817 -0.03785375  0.04308343 -0.03572518  0.08158649 -0.47205356
  0.37076038 -0.18383927  0.04660472 -0.04787432  0.08553492 -0.17573994  0.16711345  0.40220449
  0.20277004 -0.00170180 -0.00704123  0.00780427 -0.05748613  0.22569883 -0.18553570 -0.95037398
  0.03882615  0.36782480 -0.11200916  0.12068833 -0.08723805 -0.12994236 -0.18497111  3.93479570
  0.00738435  0.50626197 -0.18498592  0.19099826 -0.44589826  1.23969912 -1.16000609 -5.97900381
  0.00321435  0.22761366 -0.04539816  0.07385798  0.22407513 -1.93879496  3.04278104  4.63307768
 -0.00000248  0.01550742  0.37397099 -0.78268398  1.37216394  0.66010135 -3.55031625 -2.56094402
 -0.00018498 -0.00515371  0.54205977 -0.16710504 -1.67772546  1.05813790  3.20774727  1.48590377
 -0.00006500 -0.00103363  0.23699505  0.80861003  0.22143959 -2.01865715 -2.38495992 -0.78754777
 -0.00000129 -0.00024318  0.01773657  0.25759175  0.70511841  1.40553255  1.14546896  0.29998365
  3
    -58.9949     -7.5441     -0.4578
*  d-type ANO's, max 6 functions can be used
   11    6
560.732930 238.734218 104.773142 45.0684265 20.6137781
9.44445062 4.25252005 1.87261996 0.74603755 0.29841502
0.11936601
  0.00068865 -0.00019069  0.00023435 -0.00061670  0.00151526 -0.00355242
  0.00240467 -0.00072866  0.00066522  0.00117643 -0.00473504  0.02039093
  0.01433129 -0.00402111  0.00471564 -0.01002897  0.02283013 -0.05178080
  0.05438352 -0.01604723  0.01608428  0.00264092 -0.03494286  0.22138555
  0.15304298 -0.04356888  0.04999276 -0.09423083  0.21145080 -0.33936634
  0.30550848 -0.09341332  0.10215584  0.00182149 -0.13003377  2.09520411
  0.38567672 -0.10869852  0.14963391 -0.45628375  1.26690250 -3.07852134
  0.29219340 -0.09679023  0.14147927  0.44552409 -2.56827956  2.04709473
  0.08714805  0.37268129 -1.06541591  0.86804683  2.33992505 -1.01273270
 -0.00020028  0.62422320  0.35047390 -1.76389944 -1.56826608  0.50604736
  0.00134169  0.15811311  0.68066714  1.28810784  0.69379834 -0.18265878
  1
     -3.1588
*  f-type ANO's, max 4 functions can be used
    4    4
1.417310 0.566924 0.226769 0.090707
  0.09298547 -0.33695994  1.10050397 -0.80726497
  0.68169570 -0.69024865 -0.97941384  1.31083202
  0.34586395  1.03430998  0.08367240 -1.55635355
  0.02206141  0.07354479  0.60777241  1.26872782
  0
*  g-type ANO's, max 2 functions can be used
    2    2
0.708655 0.283462
  0.72645609 -0.97944752
  0.38743584  1.15626527
  0
************************************************************************
/Kr.ano-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Kr Krypton atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Basic primitive: 19s16p9d from  K. Faegri                            *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            4f Optimized CASPT2                                       *
*            2g with exponents 1.25 times f                            *
*                                                                      *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Kr(1S, s2p6)   0.000  CASPT2  1/3                       *
*              Kr+(2P, s2p5)  0.000  CASPT2  1/3                       *
*              Kr(1S, s2p6)   0.010  CASPT2  1/3                       *
*                                                                      *
* Contraction range: 4s3p1d - 9s8p6d4f2g                               *
* Results  (4p active, no core correlation)                            *
* Contraction         CASPT2(Kr,1S)      IP                            *
* MB: 4s3p1d         -2788.0405150059  13.614			       *
* DZP:5s4p2d1f       -2788.2021940628  13.862			       *
* TZP:6s5p3d2f1g     -2788.2344853813  13.985			       *
* QZP:7s6p4d3f2g     -2788.2393471326  14.001			       *
* large:9s8p6d4f2g   -2788.2399148438  14.003			       *
* Primitive:         -2788.2415171768  14.003                          *
* Expt.(J-aver)                        14.218                          *
*                                                                      *
* The Ne dimer: CASPT2 results with 4p,5p active (12/12) with          *
* and without counterpoise correction (CP). 8s7p5d4f2g  basis set.     *
* No core correlation. No level shift, Focktype=G1                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* Re(a)    not bound  not bound     4.005      4.032                   *
* De(eV)                            0.0203     0.0179		       *
* D0(eV)                            0.0188     0.0165	   0.0168      *
* w_e(cm-1)                         22.63      21.34                   *
************************************************************************
Options
OrbitalEnergies
EndOptions
   36.00   4
*  s-type ANO's, max 9 functions can be used
   20   9
18535881.3 2419299.99 474949.065 117392.346 34065.4401
11133.8853 3988.28076 1534.67861 624.475513 265.735250
116.709586 50.3060710 23.0360817 10.5862381 4.79811394
2.13354317 0.85731638 0.37840447 0.15238605 0.06095442
  0.00013736 -0.00004453  0.00001793 -0.00000578  0.00000663 -0.00000844  0.00000958 -0.00001512   0.00003373
  0.00044322 -0.00014384  0.00005792 -0.00001867  0.00002143 -0.00002722  0.00003061 -0.00004856   0.00011109
  0.00129538 -0.00042121  0.00016967 -0.00005468  0.00006264 -0.00008016  0.00009209 -0.00014435   0.00031045
  0.00345914 -0.00112887  0.00045493 -0.00014661  0.00016882 -0.00021250  0.00023279 -0.00037495   0.00092253
  0.00898163 -0.00295171  0.00119068 -0.00038380  0.00043756 -0.00056887  0.00068208 -0.00104492   0.00195991
  0.02327007 -0.00774670  0.00313003 -0.00100915  0.00117058 -0.00144027  0.00146781 -0.00246684   0.00725118
  0.05985470 -0.02047329  0.00830199 -0.00267821  0.00302672 -0.00404981  0.00521787 -0.00771077   0.01096101
  0.14413417 -0.05218611  0.02132346 -0.00688702  0.00807822 -0.00962681  0.00873340 -0.01581937   0.05909808
  0.28768610 -0.11830995  0.04918805 -0.01593064  0.01777862 -0.02488538  0.03535895 -0.05010889   0.04269883
  0.38250957 -0.20474040  0.08843477 -0.02881301  0.03483793 -0.03839009  0.02342254 -0.05707878   0.36219079
  0.22741211 -0.16380109  0.07566170 -0.02494000  0.02442384 -0.04815282  0.10950351 -0.12247469  -0.34814555
  0.02710538  0.27585452 -0.15785377  0.05383065 -0.05180714  0.11783560 -0.29551612  0.36514561   0.53306854
  0.00059423  0.65036142 -0.53335726  0.19293881 -0.26201686  0.23683405  0.09239503  0.21416092  -4.59929970
 -0.00055229  0.25194492 -0.21458718  0.08021547 -0.01461180  0.25184830 -1.10275797  0.84819959  10.00650686
  0.00038068  0.01030950  0.69680164 -0.33357700  0.29766494 -1.09454480  3.43880916 -4.90917672 -11.13952507
 -0.00027172  0.00282106  0.59305747 -0.52013209  1.09074252 -0.58029530 -3.68386227  8.00911336   8.21726328
  0.00015153 -0.00092500  0.03229316  0.21308432 -1.82959291  4.02469431  0.97305907 -8.84080141  -5.26114625
 -0.00008403  0.00042836  0.00599153  0.78083095 -0.37534665 -4.49417687  2.22391277  7.69755892   3.26041867
  0.00003580 -0.00019917 -0.00247783  0.29512742  1.34873929  1.51450354 -3.71559753 -4.85419320  -1.54428609
 -0.00000981  0.00005194  0.00082638 -0.00091488  0.03109198  0.44925922  2.24601349  1.89307184   0.48808611
  4
   -529.2612    -72.0393    -11.2187     -1.1872
*  p-type ANO's, max 8 functions can be used
   17    8
178109.355 27138.0375 6512.31745 2033.62917 749.824546
308.463093 137.031449 64.1140407 31.1070382 15.3662356
7.39125408 3.53069722 1.67810819 0.68339165 0.27646656
0.10554069 0.04221628
  0.00004501 -0.00001839  0.00000511 -0.00000590  0.00000808 -0.00001275  0.00001351 -0.00002159
  0.00023393 -0.00009566  0.00002652 -0.00003040  0.00003824 -0.00006039  0.00009332 -0.00014750
  0.00111776 -0.00045851  0.00012764 -0.00014834  0.00021876 -0.00034605  0.00023615 -0.00038561
  0.00495822 -0.00204115  0.00056553 -0.00064484  0.00075480 -0.00119220  0.00237353 -0.00374267
  0.01954579 -0.00813795  0.00227218 -0.00265119  0.00405692 -0.00644484  0.00337205 -0.00567656
  0.06492705 -0.02757823  0.00766731 -0.00872823  0.00986392 -0.01567059  0.03511928 -0.05574852
  0.16991062 -0.07516036  0.02118234 -0.02488419  0.03978938 -0.06400890  0.02529089 -0.04673872
  0.32066325 -0.14930628  0.04194054 -0.04733652  0.04623327 -0.07440015  0.24223330 -0.38197800
  0.37374539 -0.18163304  0.05240796 -0.06357714  0.13066106 -0.20610828 -0.15716747  0.26558171
  0.20161236  0.00406032 -0.00901693  0.01826278 -0.13264352  0.25815469  0.45243156 -0.55621334
  0.03367631  0.37739290 -0.12911522  0.14927540 -0.02066419  0.05245731 -1.95936928  3.14709261
  0.00127287  0.50584545 -0.20866206  0.26965501 -0.81022741  1.49088973  2.39692645 -5.49348407
  0.00045057  0.21368732 -0.03655611  0.02761327  0.93928912 -3.41871240 -0.87205160  5.00386822
 -0.00007101  0.01655662  0.40707196 -1.07066763  0.87364011  3.28362377 -0.83217599 -3.46722017
  0.00001504  0.00014562  0.54820665  0.22168691 -2.03792350 -1.86370780  1.86685414  2.57693902
 -0.00001554  0.00046583  0.20193831  0.81327070  1.21126268  0.23021247 -2.34780732 -1.94436558
  0.00000384 -0.00007312  0.00109589  0.03621731  0.12706562  0.48618746  1.61443841  1.05210887
  3
    -63.5160     -8.4118     -0.5232
*  d-type ANO's, max 6 functions can be used
   11    6
624.475513 265.735250 116.709586 50.3060710 23.0360817
10.5862381 4.79811394 2.13354317 0.85731638 0.34292655
0.13717062
  0.00065409 -0.00019223  0.00029142 -0.00087133  0.00132007 -0.00501563
  0.00228074 -0.00075111  0.00041452  0.00245958 -0.00467952  0.02054961
  0.01363870 -0.00407586  0.00552548 -0.01351085  0.01919130 -0.08403553
  0.05240082 -0.01665401  0.01388269  0.01594923 -0.03968352  0.17820071
  0.14977465 -0.04540750  0.05803167 -0.12475438  0.17573462 -0.63211634
  0.30385543 -0.10098410  0.09656733  0.06773334 -0.12142060  2.57442160
  0.38817019 -0.11828112  0.20715847 -0.69749573  1.22467610 -3.41046892
  0.29298267 -0.11102540  0.09598273  0.96532568 -2.50790551  2.21417335
  0.08403067  0.44393620 -1.23433236  0.19873030  2.44305278 -1.08128285
  0.00035233  0.61222968  0.76188779 -1.32862362 -1.84539146  0.53742548
  0.00166675  0.09586560  0.41285439  1.24423413  0.95069111 -0.19736407
  1
     -3.7478
*  f-type ANO's, max 4 functions can be used
    4    4
1.688892 0.675557 0.270223 0.108089
  0.10118776 -0.45857507  1.22870025 -0.50472160
  0.75910988 -0.53285189 -1.37826410  0.92678108
  0.25071454  1.11895988  0.67945808 -1.35724454
  0.00440698 -0.09919791  0.22477642  1.38729499
  0
*  g-type ANO's, max 2 functions can be used
    2    2
0.844446 0.337778
  0.77824622 -0.93882197
  0.32448268  1.17548495
  0
************************************************************************
/Rb.ano-rcc.Roos.23s19p11d4f2g.10s10p5d4f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Rb Rubidium atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s or 5p orbitals. 4p correlated in CASPT2              *
* Basic primitive: Knut Faegri  21s17p10d3f                            *
*                                                                      *
* Augmented: 2s with exponents, remove 4 add 6, 0.4 scale factor       *
*            2p with exponents, remove 3 add 5, 0.4 scale factor       *
*            1d with exponents, remove 2 add 3, 0.4 scale factor       *
*            4f with exponents 4/3 times 3d                            *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
* Contraction: State   Field  Method  Weight                           *
*              Rb(2S)  0.000   CASPT2  1.000                           *
*              Rb(2P)  0.000   CASPT2  1.000                           *
*              Rb+     0.000   CASPT2  1.000                           *
*              Rb2     0.000   CASPT2  3.000                           *
*                                                                      *
* Contraction range: 5s4p1d - 10s10p5d4f2g                             *
* Results(eV)                                                          *
* Contraction      CASPT2(Rb,2S)      IP      2P                       *
* MB:5s4p1d        -2978.8814776780  3.805   1.362                     *
* DZ:6s5p2d        -2978.9945732072  4.032   1.542                     *
* DZP:6s5p3d1f     -2979.0152281973  4.069   1.540                     *
* TZP:7s6p4d2f     -2979.0246387826  4.112   1.568                     *
* QZP:8s7p5d3f     -2979.0275356426  4.126   1.575                     *
* Primitive:       -2979.0288030526  4.129   1.577                     *
* Expt.                              4.176   1.579                     *
*                                                                      *
* The Rb dimer:CASSCF/CASPT2 results with 4s,4p active (2el/8 orb)     *
* with and without counterpoise correction (CP).                       *
* Contraction: 10s9p5d3f                                               *
* 4p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:     CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.  *
* Re(a)         4.478       4.481       4.212      4.218        4.21   *
* D0(ev)        0.397       0.397       0.437      0.435        0.49   *
* dG(1/2)(cm-1)  51.7        51.7        57.3       57.3          58   *
************************************************************************
Options
OrbitalEnergies
EndOptions
   37.00   4
*  s-type ANO's, max 10 functions can be used
  23   10
 18260912.1 2377412.40 465676.319 114847.840 33253.5014
 10843.4280 3874.10647 1485.96035 602.221929 254.960864
 111.053223 47.5257821 21.6616476 9.88167002 4.43503659
 1.95393212 0.77168678 0.30867471 0.12346988 0.04938795
 0.01975518 0.00790207 0.00316082
  0.00015121 -0.00004924  0.00001999 -0.00000680  0.00000141 -0.00000497  0.00000602 -0.00000949  0.00000803 -0.00000923
  0.00048810 -0.00015911  0.00006462 -0.00002199  0.00000457 -0.00001606  0.00001944 -0.00003041  0.00002568 -0.00002963
  0.00142686 -0.00046604  0.00018934 -0.00006444  0.00001338 -0.00004704  0.00005716 -0.00009096  0.00007702 -0.00008847
  0.00381284 -0.00125052  0.00050826 -0.00017294  0.00003590 -0.00012636  0.00015232 -0.00023325  0.00019580 -0.00022836
  0.00991017 -0.00327312  0.00133189 -0.00045354  0.00009417 -0.00033094  0.00040478 -0.00066770  0.00056728 -0.00064890
  0.02569371 -0.00861264  0.00351015 -0.00119435  0.00024772 -0.00087460  0.00104168 -0.00150668  0.00123991 -0.00149553
  0.06600772 -0.02275311  0.00931277 -0.00317586  0.00065915 -0.00231741  0.00286462 -0.00502880  0.00427415 -0.00491195
  0.15767922 -0.05793625  0.02390119 -0.00814320  0.00168527 -0.00599526  0.00699515 -0.00926509  0.00720808 -0.00958046
  0.30713346 -0.12933878  0.05443238 -0.01866212  0.00386353 -0.01367198  0.01708441 -0.03291539  0.02736455 -0.03312573
  0.38289839 -0.21527471  0.09436540 -0.03240786  0.00666517 -0.02427341  0.02671689 -0.02604556  0.01499063 -0.03229696
  0.19608982 -0.13298182  0.06276175 -0.02219225  0.00462472 -0.01583056  0.02440495 -0.08473199  0.07640055 -0.08166216
  0.01505719  0.37132500 -0.22424651  0.08233512 -0.01716699  0.05952091 -0.08644522  0.27318163 -0.24436755  0.28492444
  0.00187471  0.63256792 -0.56281482  0.21603135 -0.04512783  0.17000148 -0.17038433 -0.04246954  0.09866585 -0.00399898
 -0.00135745  0.17878956 -0.06118741  0.02620116 -0.00611293  0.00252719 -0.08555106  0.87978540 -0.88705656  0.88664031
  0.00079584  0.00586256  0.80897556 -0.45819052  0.10266187 -0.31885315  0.61187184 -2.98000395  3.25377583 -4.00151360
 -0.00047917  0.00077093  0.44647662 -0.47836754  0.10862741 -0.70510966  0.59568086  2.80837512 -4.76837132  6.45075351
  0.00025792  0.00005870  0.00120870  0.56684286 -0.14991362  1.74252414 -2.65106257  0.51927459  4.40710125 -7.09258548
 -0.00013081  0.00012473  0.01214421  0.73223333 -0.27648124 -0.38213868  2.14553226 -4.03878669 -2.99255753  7.27142925
  0.00009570  0.00011157 -0.00555073  0.05856722 -0.21176248 -0.63838911  0.73592798  5.31579973  0.47140352 -7.12624650
 -0.00006712 -0.00016130  0.00301344  0.00784663  0.50249996 -0.82955461 -2.31327472 -3.74873572  2.52450998  6.44010770
  0.00000992 -0.00018474 -0.00315106 -0.01395715  0.70822377  0.79455121  0.93461498  1.22797684 -4.01560652 -4.81357072
 -0.00001914 -0.00002244  0.00114377  0.00475163  0.02626930  0.33530864  0.49029311  0.02804115  2.52994243  2.18976823
  0.00000407  0.00000166 -0.00029003 -0.00119379  0.00496367 -0.03810959 -0.05164169  0.06722324 -0.20510565 -0.15339245
  5
   -561.6636    -77.4562    -12.5534     -1.5657     -0.1403
*  p-type ANO's, max 10 functions can be used
   19   10
223855.224 33753.9482 7967.12130 2451.16296 894.143001
365.104910 161.372156 75.3106062 36.4961225 18.0615423
8.71901922 4.19309544 2.01046624 0.83548842 0.33419536
0.13367814 0.05347125 0.02138850 0.00855540
  0.00004060 -0.00001680  0.00000502 -0.00000085  0.00000634 -0.00000461  0.00000907 -0.00001128  0.00000749 -0.00002357
  0.00020509 -0.00008492  0.00002535 -0.00000427  0.00003182 -0.00002244  0.00004072 -0.00005183  0.00004329 -0.00015923
  0.00096014 -0.00039883  0.00011929 -0.00002011  0.00015177 -0.00011380  0.00023980 -0.00029356  0.00015389 -0.00037857
  0.00421551 -0.00175626  0.00052450 -0.00008828  0.00065467 -0.00044893  0.00075136 -0.00097917  0.00099275 -0.00401949
  0.01667517 -0.00702305  0.00210547 -0.00035513  0.00269169 -0.00205345  0.00449018 -0.00546683  0.00250514 -0.00504288
  0.05631488 -0.02414118  0.00723644 -0.00121813  0.00902838 -0.00612064  0.00986307 -0.01310427  0.01456239 -0.06162254
  0.15196287 -0.06773938  0.02048086 -0.00345874  0.02643601 -0.02059255  0.04684297 -0.05742731  0.02405498 -0.04540210
  0.30064979 -0.14070544  0.04268566 -0.00718793  0.05305089 -0.03455157  0.04796289 -0.06700012  0.09807150 -0.44517718
  0.37888990 -0.18765678  0.05790072 -0.00980812  0.07623151 -0.06516589  0.17507110 -0.20218934  0.01039588  0.31943314
  0.23265186 -0.03705756  0.00537400 -0.00072627 -0.00458026  0.02997007 -0.18333583  0.22646271  0.10049211 -0.86672073
  0.04720685  0.33479816 -0.12665359  0.02167876 -0.16879646  0.08761686  0.03761186  0.05114667 -0.67215864  3.98883496
  0.00147956  0.52017345 -0.22423681  0.03903368 -0.31006985  0.32034930 -1.14017600  1.39890689  0.29307014 -6.42105301
  0.00075124  0.25417786 -0.08085641  0.01271987 -0.04350677 -0.20338201  1.75140315 -3.30460293  0.99195169  5.43825292
 -0.00016655  0.02403914  0.41789663 -0.08552277  1.19744694 -0.88348182 -0.22804198  3.54333781 -2.00331470 -3.29653991
  0.00007823 -0.00109037  0.58079376 -0.11330762 -0.41842741  1.13645130 -1.69628659 -2.74572890  2.70578716  2.11479919
 -0.00004313  0.00072633  0.16889040 -0.07127717 -0.70465410  0.17072097  2.40641662  1.39832128 -3.31393708 -1.48879616
  0.00002301 -0.00037436  0.00129902  0.21746781 -0.11550200 -1.40154884 -1.45524304  0.19913092  3.63056070  1.06485851
 -0.00001170  0.00016856  0.00149278  0.67631655  0.26935497  0.47225654 -0.02717730 -1.19138899 -3.16303991 -0.68457788
  0.00000392 -0.00006086 -0.00032705  0.23337977  0.15922974  0.51523391  0.52215992  0.90651563  1.60129854  0.28568790
  3
    -68.4822     -9.5788     -0.8081
*  d-type ANO's, max 5 functions can be used
   11    5
602.221929 254.960864 111.053223 47.5257821 21.6616476
9.88167002 4.43503659 1.77401463 0.79830658 0.35923796
0.16165708
  0.00084674 -0.00027521  0.00036520 -0.00044888  0.00079078
  0.00284348 -0.00086980  0.00025101  0.00034006 -0.00182700
  0.01771230 -0.00572460  0.00682657 -0.00777886  0.01234808
  0.06452035 -0.02009214  0.01228024 -0.00467319 -0.01255077
  0.18195997 -0.05931567  0.06802887 -0.07640397  0.12637229
  0.33115663 -0.10818494  0.07990672 -0.05942072  0.06876012
  0.41342463 -0.14385287  0.24273659 -0.34559615  0.78713133
  0.24497049 -0.01951041 -0.20984747  0.57438926 -2.64365393
  0.01403488  0.53774519 -0.82767505  0.76488609  3.33021193
  0.01522909  0.48139163  0.42255209 -2.06819197 -2.45017975
 -0.00446273  0.08546418  0.70830009  1.52152031  0.97820516
 1
     -4.6402
*  f-type ANO's, max 4 functions can be used
    4    4
2.36535225 0.94614113 0.37845645 0.15138258
  0.01093761 -0.14586037  0.35053329 -1.35672744
  0.66942728 -0.90806718  0.21915541  1.51590344
  0.42523167  1.02588773 -1.04473088 -1.13753241
 -0.00091162  0.15443665  1.26996703  0.59017732
  0
*  g-type ANO's, max 2 functions can be used
    2    2
1.1827 0.4731
  1.0 0.0
  0.0 1.0
 0
************************************************************************
/Sr.ano-rcc.Roos.23s19p12d4f2g.11s10p7d4f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Sr Strontium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4p correlated in CASPT2             *
* Basic primitive: 20s16p9d - from  Knut Faegri                        *
* Augmented: 3s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            3d three diffuse first CASPT2 optimized                   *
*            4f (4/3) times basic 3d                                   *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Sr(1S,s2)  0.000  CASPT2  1/6                           *
*              Sr(3P,sp)  0.000  CASPT2  1/6                           *
*              Sr+(2S,s)  0.000  CASPT2  1/6                           *
*              Sr2        0.000  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 5s4p1d - 11s10p7d4f2g                             *
* Results(eV)                                                          *
* Contraction      CASPT2(Sr,1S)    IP     3P                          *
*                                                                      *
* MB: 5s4p1d       -7.0602037258   5.34    1.59                        *
* DZP:6s5p2d       -7.2035046037   5.54    1.83                        *
* TZP:7s6p3d1f     -7.2646147495   5.43    1.81                        *
* QZP:8s7p4d2f     -7.2773372264   5.57    1.82                        *
* Primitive:       -7.2820468027   5.58    1.80                        *
* Expt.                            5.69    1.82                        *
*                                                                      *
* The Sr dimer: CASPT2 results with 5s,5p,6s,6p active (2el/16 orb)    *
* with and without counterpoise correction (CP).                       *
* Contraction: 11s10p7d4f                                              *
* 4p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:      CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt. *
* Re(a)          4.859      4.861        4.765      4.772        4.45  *
* De(eV)         0.095      0.095        0.113      0.111        0.13  *
* D0(eV)         0.093      0.092        0.111      0.109              *
* dG(1/2)(cm-1)  35.61      35.56        35.58      35.40              *
* Sr Polarizabilty                                 210.24       186.25 *
* Comment: the primitive basis set gives Re=4.935 A, De=0.0976 eV.     *
*          with only 5s,5p active!                                     *
************************************************************************
Options
OrbitalEnergies
EndOptions
   38.00   4
*  s-type ANO's, max 11 functions can be used
   23   11
19676516.7 2598295.25 512056.650 126561.685 36664.2184
11954.4920 4270.63915 1638.31360 664.227506 281.460282
122.976889 52.9164626 24.2030492 11.1087388 5.03492198
2.24898181 0.91202465 0.35950544 0.16177744 0.07279984
0.03275992 0.01474196 0.00663388
  0.00015490 -0.00005023  0.00002246 -0.00000507  0.00000190 -0.00000315  0.00000754 -0.00000929  0.00000831  -0.00001288  0.00000336
  0.00049208 -0.00015972  0.00007144 -0.00001613  0.00000603 -0.00001002  0.00002397 -0.00002936  0.00002612  -0.00004076  0.00001132
  0.00143031 -0.00046520  0.00020813 -0.00004701  0.00001759 -0.00002918  0.00006994 -0.00008689  0.00007831  -0.00012024  0.00002905
  0.00379369 -0.00123883  0.00055450 -0.00012526  0.00004685 -0.00007773  0.00018585 -0.00022363  0.00019601  -0.00031177  0.00010253
  0.00977259 -0.00321426  0.00144044 -0.00032557  0.00012179 -0.00020197  0.00048562 -0.00062051  0.00057508  -0.00085476  0.00015029
  0.02507152 -0.00836347  0.00375420 -0.00084892  0.00031732 -0.00052595  0.00125522 -0.00143769  0.00120857  -0.00202639  0.00096218
  0.06382030 -0.02189008  0.00986838 -0.00223548  0.00083612 -0.00138294  0.00335123 -0.00449471  0.00438155  -0.00616095  0.00048161
  0.15204714 -0.05540483  0.02517702 -0.00571743  0.00213407 -0.00352161  0.00841770 -0.00886645  0.00701378  -0.01278293  0.00974648
  0.29876364 -0.12419673  0.05756002 -0.01316096  0.00491580 -0.00805539  0.01990983 -0.02842801  0.03006931  -0.03905596  0.00057188
  0.38304575 -0.20968138  0.10115855 -0.02336886  0.00869168 -0.01415111  0.03412384 -0.02755386  0.01707682  -0.04375984  0.07855878
  0.20938645 -0.14507025  0.07520670 -0.01770502  0.00664758 -0.01073127  0.02871863 -0.06932480  0.09382548  -0.09008725 -0.09012167
  0.01960861  0.32829592 -0.21610452  0.05337427 -0.02009091  0.03232954 -0.08710486  0.20531567 -0.28263670   0.29657384  0.18584613
  0.00108878  0.62788190 -0.60101938  0.15759762 -0.05911853  0.09929295 -0.23327154  0.04771158  0.15459528   0.11880627 -0.98630437
 -0.00117823  0.20382873 -0.13619211  0.03829278 -0.01489149  0.02163077 -0.07806507  0.65647331 -1.09539405   0.90169010  1.84798198
  0.00189286  0.02976793  0.84058130 -0.33935268  0.12592828 -0.21269680  0.61260821 -2.24627465  3.56399496  -4.69358573 -1.67745868
  0.00069294  0.02088721  0.57115136 -0.48292156  0.16418759 -0.31196749  0.92083215  1.45672946 -4.65351176   7.83930180  0.76193684
 -0.00057627 -0.01142648 -0.07343294  0.57169025 -0.20070858  0.55988891 -2.96032203  2.17278846  3.16136493  -8.82002903  0.14476486
 -0.00132608 -0.01526407 -0.09851521  0.79017978 -0.41516106  0.58018248  1.56964014 -6.12350364 -0.12225034  10.27596997 -1.25073078
  0.00013202  0.00001871 -0.00679091 -0.02101527 -0.14599092 -0.25783189  1.96502053  7.02162182 -4.07254070 -11.33480613  3.01958685
 -0.00010735 -0.00068795 -0.00162036  0.06654425  0.51368787 -1.96451690 -2.66966950 -3.65008982  7.62779649   9.98877481 -5.38313680
  0.00023687  0.00139823  0.00282792 -0.04501093  0.67943985  1.14578204  0.49379176 -0.06170958 -7.73172271  -6.78054166  7.60416083
 -0.00003347 -0.00022041 -0.00055308  0.01839638  0.06598154  0.63530985  0.57149365  0.78203297  3.98979914   2.80941663 -7.61238035
  0.00001405  0.00008910  0.00021324 -0.00518057  0.00371276 -0.03220328 -0.01328007  0.06242252 -0.46581354  -0.31638505  3.79456616
  5
   -595.1060    -83.0943    -13.9520     -1.9479     -0.1810
*  p-type ANO's, max 10 functions can be used
   19   10
265081.882 39690.2541 9255.02676 2814.46701 1017.81651
413.048504 181.758071 84.5964307 40.9231194 20.2471339
9.79934946 4.73521834 2.28566816 0.96998501 0.43649325
0.19642196 0.08838988 0.03977544 0.01789894
  0.00003871 -0.00001620  0.00000523 -0.00000145  0.00000479 -0.00000581  0.00000857 -0.00001062  0.00001019 -0.00002676
  0.00019148 -0.00008019  0.00002585 -0.00000715  0.00002357 -0.00002820  0.00003947 -0.00004785  0.00005132 -0.00016381
  0.00088283 -0.00037085  0.00012006 -0.00003326  0.00011071 -0.00013604  0.00021107 -0.00026689  0.00023071 -0.00047002
  0.00384213 -0.00161845  0.00052138 -0.00014411  0.00047308 -0.00055911  0.00074158 -0.00087693  0.00105278 -0.00391499
  0.01520683 -0.00647337  0.00210235 -0.00058289  0.00194687 -0.00241352  0.00386080 -0.00495004  0.00404827 -0.00690891
  0.05184390 -0.02243946  0.00725117 -0.00200431  0.00657645 -0.00774042  0.01003116 -0.01177898  0.01502492 -0.06026206
  0.14242663 -0.06403648  0.02098867 -0.00582751  0.01959434 -0.02458694  0.04068840 -0.05333748  0.04266888 -0.07290368
  0.28944699 -0.13651081  0.04458192 -0.01232657  0.04034074 -0.04687573  0.05643977 -0.06369561  0.09577258 -0.43800817
  0.38028886 -0.19060573  0.06410778 -0.01788231  0.06079638 -0.07906988  0.14789684 -0.19900778  0.10940347  0.19778980
  0.24932927 -0.05765075  0.01220982 -0.00302760  0.00451806  0.01139789 -0.10652150  0.19899782 -0.04666627 -0.54715339
  0.05568816  0.31232271 -0.12666725  0.03564738 -0.12371391  0.14063507 -0.08686636  0.04963993 -0.47136413  3.69899455
  0.00176425  0.52606859 -0.25116917  0.07289957 -0.25003333  0.35227836 -0.87314853  1.37871814 -0.50068234 -6.53392425
  0.00093749  0.27271771 -0.09076226  0.02415400 -0.06416404 -0.08260740  1.23464810 -3.14023839  2.62145864  6.07458647
 -0.00028994  0.02948165  0.40054997 -0.14034276  0.87795259 -1.30741283  0.67163111  3.15724945 -4.53230013 -4.41571845
  0.00015667 -0.00103645  0.54904136 -0.20600769  0.02937474  1.06417147 -2.78961351 -1.59392044  5.89097588  3.34759698
 -0.00010781  0.00149116  0.20479857 -0.10370339 -0.71684595  0.86255541  2.84003892 -0.86927615 -6.27565090 -2.37651036
  0.00006153 -0.00062969  0.01025398  0.40506070 -0.54107361 -1.48455136 -0.80008599  2.83566912  5.61698814  1.56345986
 -0.00003709  0.00035556  0.00338170  0.58309555  0.44234820  0.00651263 -1.06002990 -3.07463628 -3.86736187 -0.85741643
  0.00000901 -0.00008503 -0.00068706  0.17704032  0.44277644  0.82220408  0.99925617  1.51948419  1.52125824  0.28784676
  3
    -73.6493    -10.8033     -1.0949
*  d-type ANO's, max 7 functions can be used
   12    7
664.227506 281.460282 122.976889 52.9164626 24.2030492
11.1087388 5.03492198 2.01396879 0.80558751 0.3056750
0.11598641 0.04401029
  0.00081529 -0.00028182  0.00015394 -0.00039152  0.00064244 -0.00072882  0.00453989
  0.00267822 -0.00081038  0.00022735  0.00018206 -0.00139719  0.00173304 -0.01797861
  0.01688097 -0.00575921  0.00297486 -0.00694800  0.01045688 -0.01132897  0.07526102
  0.06131010 -0.01938480  0.00715953 -0.00631651 -0.00673026  0.01155526 -0.14591418
  0.17705873 -0.06066109  0.03040083 -0.06779193  0.09809981 -0.11226527  0.52172605
  0.32462699 -0.10744802  0.04285851 -0.04794245 -0.00851276 -0.05262727 -2.32749696
  0.41939343 -0.15767616  0.09855306 -0.27629878  0.49211887 -0.69884596  3.02560480
  0.24978576  0.01055511 -0.05087868  0.33309535 -0.96125603  2.00402766 -1.95723305
  0.01940093  0.68557028 -0.44720728  0.69605104  0.21326784 -2.29426075  1.06350625
  0.00659583  0.38386836  0.14851070 -1.07364796  0.96766476  1.93265691 -0.56557534
 -0.00310627  0.00892093  0.55259423 -0.03371041 -1.63933932 -1.37625189  0.29104971
  0.00143069  0.02574800  0.45316880  0.70531727  1.10299268  0.62496480 -0.10709831
  1
     -5.5864
*  f-type ANO's, max 4 functions can be used
    4    4
1.07411667 0.40756656 0.15464854 0.05868038
  0.69573244 -0.63739912  0.78857768 -0.52733784
  0.40725372  0.46496887 -1.10402652  1.19153432
  0.00690161  0.46944695  0.28552154 -1.64885708
  0.02277433  0.33939775  0.64021862  1.12457631
  0
*  g-type ANO's, max 2 functions can be used
    2     2
1.3426 0.5095
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Y.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Y Yttrium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,5s,5p (3/9).  CASPT2 Correlation of 4s,4p            *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Y  2D(d1s2)   0.000  CASPT2   1/5                       *
*              Y  4F(d2s1)   0.000  CASPT2   1/5                       *
*              Y  2P(s2p1)   0.000  CASPT2   1/5                       *
*              Y+ 1S(d0s2)   0.000  CASPT2   1/5                       *
*              Y  2D(d1s2)   0.010  CASPT2   1/5                       *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f4g2h                            *
* Results(eV)                                                          *
* Contraction           CASPT2(Y,2D)  4F(d2s1) 2P(s2p1)  Y+ 1S(d0s2)   *
* MB: 5s4p2d          -3382.66536158   1.893    1.040	   6.156       *
* DZP:6s5p3d1f        -3382.81748419   1.377    1.198	   5.955       *
* TZP:7s6p4d2f1g      -3382.88638774   1.301    1.322	   6.127       *
* QZP:8s7p5d3f2g      -3382.90352845   1.286    1.345	   6.150       *
* large:10s9p8d5f4g   -3382.91185602   1.286    1.346	   6.149       *
* Primitive:          -3382.91216329   1.323    1.347	   6.151       *
* Expt.(J-averaged)     	       1.359    1.334	   6.178       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   39.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
19108811.4 2510186.68 492939.896 121505.942 35120.8980
11429.0775 4075.24527 1559.75902 630.322104 265.881713
115.186691 49.3824435 22.4627663 10.2613940 4.64002651
2.05880246 0.76454154 0.28919913 0.11567965 0.04627186
0.01850874
  0.00017190 -0.00005645  0.00002333 -0.00000858  0.00000239 -0.00000393  0.00000961 -0.00001004  0.00001498 -0.00003420
  0.00054769 -0.00018006  0.00007445 -0.00002737  0.00000763 -0.00001253  0.00003056 -0.00003183  0.00004770 -0.00011103
  0.00159343 -0.00052495  0.00021711 -0.00007986  0.00002226 -0.00003662  0.00008979 -0.00009427  0.00013984 -0.00031075
  0.00423279 -0.00140094  0.00057966 -0.00021305  0.00005938 -0.00009734  0.00023592 -0.00024339  0.00036926 -0.00090743
  0.01092348 -0.00364167  0.00150879 -0.00055565  0.00015494 -0.00025563  0.00063382 -0.00067643  0.00098354 -0.00197124
  0.02805604 -0.00950787  0.00394562 -0.00144904  0.00040378 -0.00065885  0.00157031 -0.00157799  0.00247596 -0.00695178
  0.07128984 -0.02487045  0.01037058 -0.00382987  0.00106847 -0.00177344  0.00448750 -0.00493078  0.00692774 -0.01119356
  0.16803288 -0.06280451  0.02640537 -0.00969966  0.00270243 -0.00438060  0.01018227 -0.00981768  0.01628469 -0.05477003
  0.32027597 -0.13808909  0.05935371 -0.02209518  0.00617244 -0.01034890  0.02705439 -0.03107031  0.04166014 -0.04427272
  0.37961489 -0.22187401  0.09953313 -0.03674932  0.01024024 -0.01629079  0.03504569 -0.02919206  0.05934866 -0.30564593
  0.17391591 -0.10517006  0.05090339 -0.02029857  0.00574510 -0.01097270  0.04008109 -0.06259093  0.05184555  0.35076795
  0.00899087  0.43613591 -0.27889565  0.11372618 -0.03222039  0.05792752 -0.18326631  0.26074148 -0.30089875 -0.34653303
  0.00251293  0.60492212 -0.57630781  0.23756376 -0.06706458  0.10204633 -0.16646338  0.03429031 -0.33169322  3.83689835
 -0.00171676  0.13608532  0.05699678 -0.01353909  0.00273687  0.01279592 -0.20491867  0.50204963 -0.03665881 -9.17340850
  0.00096560  0.00574844  0.85888202 -0.61163704  0.18894838 -0.37928985  1.48303546 -2.58542216  3.27739514 10.57161259
 -0.00050833 -0.00061139  0.34657854 -0.36357677  0.11671263 -0.11016068 -0.72249576  3.19558374 -6.00853473 -7.41803933
  0.00023824  0.00045171 -0.00390517  0.91568129 -0.37722520  0.86732940 -2.09699547 -1.13407725  6.62861525  4.18625605
 -0.00013727 -0.00037199  0.00718040  0.47845817 -0.43166695  0.17121395  3.14387320 -1.99907387 -6.71317918 -2.76536376
  0.00008077  0.00021724 -0.00397421 -0.04656138  0.34542348 -1.45327774 -1.08086890  4.54283774  5.82236589  1.79857266
 -0.00003847 -0.00010712  0.00192115  0.02884415  0.76810803 -0.06773415 -1.18247814 -4.48365605 -3.74833383 -0.94204822
  0.00001124  0.00003053 -0.00055593 -0.00639469  0.18142188  1.13623055  1.10982348  2.01778223  1.34683851  0.29479541
  5
   -629.4988    -88.8509    -15.3098     -2.2382    -0.2016
*  p-type ANO's, max 9 functions can be used
   18   9
305335.592 45467.8829 10495.8331 3159.69326 1133.86575
457.573775 200.528030 93.0833984 44.9458171 22.2198162
10.7706273 5.22312257 2.53657455 1.09392227 0.43756890
0.17502756 0.07001103 0.02800441
  0.00003782 -0.00001601  0.00000539 -0.00000147  0.00000347 -0.00000616  0.00000915 -0.00001310  0.00002365
  0.00018388 -0.00007790  0.00002623 -0.00000716  0.00001685 -0.00002936  0.00003958 -0.00006062  0.00015293
  0.00083691 -0.00035565  0.00011964 -0.00003283  0.00007731 -0.00014018  0.00022800 -0.00030807  0.00034587
  0.00361346 -0.00153983  0.00051923 -0.00014142  0.00033285 -0.00056885  0.00068488 -0.00113657  0.00379443
  0.01429211 -0.00615280  0.00207295 -0.00056986  0.00134274 -0.00246800  0.00424809 -0.00557855  0.00414249
  0.04904074 -0.02145510  0.00726603 -0.00197740  0.00465706 -0.00789068  0.00896229 -0.01565347  0.05948470
  0.13641006 -0.06194341  0.02103397 -0.00579826  0.01370357 -0.02547861  0.04610181 -0.06007875  0.03418012
  0.28228911 -0.13443777  0.04618021 -0.01251776  0.02937196 -0.04924862  0.04722263 -0.09513641  0.47392852
  0.38082278 -0.19303704  0.06669466 -0.01854241  0.04352125 -0.08711875  0.19252995 -0.21405540 -0.33242731
  0.25982564 -0.07027555  0.01978359 -0.00464038  0.01103683  0.00282628 -0.17342129  0.16477982  1.01511304
  0.06137259  0.30032804 -0.13364611  0.03615030 -0.09214174  0.13848342  0.07220961  0.25201482 -4.36349176
  0.00202432  0.53052777 -0.25555863  0.07556867 -0.17395827  0.39721419 -1.31084650  1.42871405  6.91059594
  0.00098854  0.28245483 -0.12205571  0.02873784 -0.09437219 -0.00298700  1.89264371 -3.84783974 -5.86549875
 -0.00027075  0.03008013  0.47579863 -0.15515240  0.65949633 -1.45530180 -0.16908372  4.38409350  3.43253602
  0.00011770 -0.00116050  0.60012806 -0.26354214  0.04416313  1.23906405 -1.94204798 -3.81310292 -1.94290798
 -0.00006278  0.00063937  0.10416621  0.10595698 -0.57413446  0.60721580  2.91069092  2.95369341  1.14263325
  0.00002992 -0.00030159  0.00856436  0.54447328 -0.78092142 -1.69561731 -2.33445111 -1.79789415 -0.59242920
 -0.00000921  0.00008945 -0.00166291  0.49492386  1.15526592  1.07277492  0.95669657  0.64686528  0.19704714
  3
    -78.9155    -11.9849     -1.3066
*  d-type ANO's, max 8 functions can be used
   13    8
630.322104 265.881713 115.186691 49.3824435 22.4627663
10.2613940 4.64002651 2.05880246 0.76454154 0.30581661
0.12232665 0.04893066 0.01957226
  0.00100873 -0.00020980  0.00036635 -0.00036075  0.00070299 -0.00041040  0.00102782 -0.00231353
  0.00371268 -0.00069786  0.00078841  0.00007542 -0.00093460 -0.00056407 -0.00412313  0.01387515
  0.02122494 -0.00438048  0.00730053 -0.00650476  0.01198215 -0.00745955  0.01639643 -0.03354904
  0.07864398 -0.01540298  0.02003909 -0.00646921  0.00088559 -0.01634657 -0.03652183  0.15697458
  0.20704016 -0.04319839  0.07116371 -0.06542794  0.12037582 -0.09303652  0.07113379 -0.07859990
  0.36471578 -0.06922013  0.09245561 -0.03589564  0.00955489 -0.16161979 -0.49873515  1.61866519
  0.38316094 -0.07748970  0.18478449 -0.26492021  0.55987822 -0.41283448  0.47260407 -2.97497981
  0.18900263  0.05354403 -0.17220999  0.35362316 -1.17263703  1.57347769  0.24355482  2.31519135
  0.02397156  0.29588566 -0.71789910  0.61325630  0.35097996 -1.95946352 -0.93814863 -1.44460146
 -0.00254834  0.38296966 -0.01201617 -0.88132812  0.91573672  1.67735330  1.57838500  1.13056413
  0.00135453  0.36983491  0.40560947 -0.20529162 -1.30155309 -0.76033739 -2.12495338 -0.86806034
 -0.00061151  0.17788588  0.35680811  0.63880938  0.47015106 -0.32049565  2.21533836  0.61003074
  0.00021065  0.01874572  0.06643768  0.26928113  0.38387555  0.66730190 -1.37175272 -0.29551701
  2
     -6.4822     -0.2358
*  f-type ANO's, max 5 functions can be used
    6    5
5.957762 2.383105 0.953242 0.381296 0.152518 0.061007
  0.01099493 -0.04419268  0.13620380 -0.30231242  0.25281545
 -0.10249501  0.18460404 -0.52056521  1.19876654 -1.14555879
 -0.54167849  0.63873062 -0.32798874 -0.99293231  1.58331903
 -0.36723296 -0.29873576  1.05628300  0.08662422 -1.75234311
 -0.20814370 -0.49515149 -0.39769162  0.82900230  1.63529791
 -0.08477760 -0.29575737 -0.50533726 -0.87369451 -0.94560863
  0
*  g-type ANO's, max 4 functions can be used
    4    4
3.136562 1.254624 0.501849 0.200739
  0.02858773 -0.09636214  0.39380586 -1.22397423
  0.70373903 -0.63599072  0.40123996  1.26042440
  0.34960641  0.46924017 -1.18098144 -0.95512364
  0.10775531  0.64205892  1.00752125  0.47364919
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.5682 0.6273
  0.70601173 -0.93088147
  0.43168233  1.08565337
  0
************************************************************************
/Zr.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Zr Zirconium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,5s,5p (3/9).  CASPT2 Correlation of 4s,4p            *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Zr  3F(d2s2)   0.000  CASPT2   1/4                      *
*              Zr  5F(d3s1)   0.000  CASPT2   1/4                      *
*              Zr+ 4F(d2s1)   0.000  CASPT2   1/4                      *
*              Zr  3F(d2s2)   0.010  CASPT2   1/4                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Zr,3F)  5F(d3s1) Zr+ 1S(d2s1) Zr- 4F(d3s2)*
* MB: 5s4p2d          -3595.88282151   1.361	 6.437      -2.263     *
* DZP:6s5p3d1f        -3596.06195671   0.604	 6.536      -0.428     *
* TZP:7s6p4d2f1g      -3596.14301533   0.472	 6.593       0.083     *
* QZP:8s7p5d3f2g      -3596.16291192   0.492	 6.642       0.213     *
* large:10s9p8d5f4g   -3596.17083268   0.483	 6.661       0.397     *
* Primitive:          -3596.17129385   0.484	 6.663       0.410     *
* Expt.(J-averaged)     	       0.587	 6.638       0.426     *
************************************************************************
Options
OrbitalEnergies
EndOptions
   40.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
20176774.1 2675210.82 527283.499 130080.498 37582.1837
12217.1804 4350.64628 1662.83897 670.988269 282.642910
122.362042 52.4010462 23.8324082 10.9063434 4.95127823
2.21453206 0.84879228 0.32064112 0.10658888 0.04263555
0.01705422
  0.00017849 -0.00005885  0.00002452 -0.00000926  0.00000265 -0.00000531  0.00001061 -0.00001508  0.00001117 -0.00003531
  0.00056220 -0.00018560  0.00007733 -0.00002919  0.00000836 -0.00001673  0.00003334 -0.00004730  0.00003540 -0.00011327
  0.00162893 -0.00053889  0.00022461 -0.00008482  0.00002429 -0.00004871  0.00009764 -0.00013926  0.00010176 -0.00031627
  0.00430455 -0.00143072  0.00059661 -0.00022512  0.00006446 -0.00012877  0.00025474 -0.00035933  0.00027659 -0.00091510
  0.01104087 -0.00369672  0.00154355 -0.00058349  0.00016715 -0.00033638  0.00068288 -0.00098443  0.00068501 -0.00199268
  0.02815441 -0.00958311  0.00400825 -0.00151147  0.00043269 -0.00085982  0.00166821 -0.00231421  0.00192046 -0.00689587
  0.07108503 -0.02490745  0.01046733 -0.00396739  0.00113712 -0.00230445  0.00478999 -0.00704422  0.00447478 -0.01123404
  0.16705273 -0.06267968  0.02656293 -0.01002108  0.00286841 -0.00565660  0.01065238 -0.01440475  0.01342381 -0.05369992
  0.31889272 -0.13782694  0.05970037 -0.02280688  0.00654573 -0.01342376  0.02897167 -0.04398745  0.02429930 -0.04496302
  0.38015804 -0.22207797  0.10041941 -0.03810799  0.01091169 -0.02106085  0.03614677 -0.04497347  0.05956563 -0.29872690
  0.17609526 -0.10683065  0.05200912 -0.02119665  0.00616192 -0.01465370  0.04576927 -0.08387082 -0.00804174  0.33242543
  0.00941062  0.43523223 -0.28121709  0.11774941 -0.03429742  0.07639592 -0.20433222  0.36934365 -0.10129435 -0.31249149
  0.00248261  0.60585307 -0.58274624  0.24813928 -0.07211782  0.13270633 -0.15987576  0.09967040 -0.56090892  3.79984195
 -0.00173091  0.13632214  0.06009933 -0.01635027  0.00365667  0.01683989 -0.25545289  0.58335424  0.76589099 -9.24167083
  0.00098832  0.00596246  0.86595979 -0.64432791  0.20609304 -0.52218503  1.74616975 -3.92082247  1.09883439 10.83923800
 -0.00052499 -0.00080197  0.33978328 -0.36266609  0.12047849 -0.10298495 -1.12668543  5.98962011 -3.23154315 -7.76198413
  0.00023694  0.00049744 -0.00285507  0.94366994 -0.41051300  1.23203717 -1.87192785 -4.82953031  4.17810829  4.28921854
 -0.00011313 -0.00033909  0.00562512  0.45922383 -0.41772847 -0.33877705  3.45322933  2.39166744 -4.45430901 -2.46194946
  0.00005937  0.00017459 -0.00267657 -0.03427667  0.54474011 -1.74606868 -2.61736209  0.17876771  5.11140326  1.62067470
 -0.00003277 -0.00010036  0.00148031  0.02245350  0.69429966  1.16096713  0.64541437 -1.71263023 -5.01821950 -1.13363580
  0.00001003  0.00003009 -0.00045475 -0.00652774  0.04801346  0.39706025  0.48117117  1.25931700  2.42568725  0.43906253
  5
   -664.8981    -94.7816    -16.6848     -2.5062     -0.2141
*  p-type ANO's, max 9 functions can be used
   18   9
350423.523 51929.7927 11873.9822 3539.19157 1260.22657
505.694244 220.694096 102.156770 49.2288710 24.3146397
11.8038249 5.74239783 2.80347637 1.22481722 0.48992688
0.19597075 0.07838830 0.03135532
  0.00003703 -0.00001584  0.00000550 -0.00000221  0.00000594 -0.00000578  0.00000934 -0.00001266  0.00002368
  0.00017708 -0.00007580  0.00002636 -0.00001056  0.00002817 -0.00002610  0.00003943 -0.00005984  0.00014781
  0.00079578 -0.00034166  0.00011868 -0.00004773  0.00012940 -0.00013269  0.00022852 -0.00027887  0.00034445
  0.00340784 -0.00146721  0.00051105 -0.00020448  0.00054115 -0.00047354  0.00065414 -0.00114245  0.00359734
  0.01346105 -0.00585321  0.00203594 -0.00082006  0.00223767 -0.00237788  0.00426508 -0.00489948  0.00408408
  0.04645349 -0.02051707  0.00717804 -0.00287142  0.00757726 -0.00644457  0.00847010 -0.01611300  0.05680399
  0.13073979 -0.05988756  0.02099428 -0.00847641  0.02330995 -0.02554899  0.04736507 -0.05288454  0.03485544
  0.27529506 -0.13221997  0.04693740 -0.01877350  0.04922154 -0.03908594  0.04484309 -0.10734118  0.46392240
  0.38084275 -0.19492114  0.06954702 -0.02830423  0.07976329 -0.10000213  0.20867826 -0.17901377 -0.29972531
  0.26979807 -0.08215996  0.02517639 -0.00925270  0.01595289  0.04207468 -0.19914795  0.07905536  0.99394371
  0.06722906  0.28759830 -0.13392018  0.05514541 -0.15139185  0.05829613  0.11709519  0.43568594 -4.39479262
  0.00234547  0.53428706 -0.26698016  0.11424938 -0.33642746  0.56952749 -1.50049279  1.07429976  7.06215680
  0.00106316  0.29183969 -0.13326634  0.05405144 -0.10832275 -0.46540606  2.45148038 -3.48602889 -6.12088332
 -0.00031060  0.03214296  0.48812667 -0.28534780  1.34138934 -0.98236724 -1.12300064  4.21852101  3.64860524
  0.00012800 -0.00102850  0.59870115 -0.31530153 -0.69340169  1.78780350 -0.91836987 -3.87853068 -2.09051320
 -0.00007002  0.00065051  0.10087624  0.28556105 -0.85338746 -0.94028915  2.31844772  3.25535515  1.27605011
  0.00003271 -0.00029233  0.00844906  0.71421652  0.53505569 -0.75747960 -2.47108962 -2.20553812 -0.69934952
 -0.00001029  0.00008770 -0.00184839  0.18259081  0.36449344  1.14858460  1.32212255  0.89948610  0.24823387
  3
    -84.3327    -13.1727     -1.4960
*  d-type ANO's, max 8 functions can be used
   13   8
670.988269 282.642910 122.362042 52.4010462 23.8324082
10.9063434 4.95127823 2.21453206 0.84879228 0.33951691
0.13580676 0.05432270 0.02172908
  0.00102734 -0.00024699  0.00034355 -0.00043362  0.00074305 -0.00042018  0.00078420 -0.00005403
  0.00378214 -0.00084647  0.00081877 -0.00007382 -0.00055267 -0.00282950 -0.00951129  0.01211015
  0.02164521 -0.00518573  0.00693961 -0.00795959  0.01302274 -0.00973807  0.00717239  0.00925630
  0.08059208 -0.01865616  0.02032554 -0.01025302  0.00743802 -0.05353816 -0.12855415  0.19028355
  0.21150742 -0.05147146  0.06820478 -0.07738876  0.12969920 -0.11170980  0.02362354  0.13453284
  0.36997705 -0.08314489  0.08904590 -0.04940037  0.03878757 -0.28247531 -0.78028435  0.92708082
  0.38104805 -0.08587734  0.15399799 -0.31064578  0.56610101 -0.03815520  1.42956045 -2.32367351
  0.17698122  0.07128239 -0.16556702  0.44428534 -1.41559285  1.26559671 -0.91614511  2.17283603
  0.02047037  0.34536380 -0.62985449  0.70670377  0.85113583 -1.96215605  0.17298079 -1.63517371
 -0.00154187  0.43375474 -0.03699068 -1.15275415  0.45448037  2.07818651  0.42148207  1.49235744
  0.00089394  0.31753317  0.52216139  0.09462899 -1.29280777 -1.62056514 -1.09430238 -1.42510001
 -0.00037789  0.09277162  0.36794725  0.64095872  0.90774055  0.60004689  1.65119816  1.30464392
  0.00013006  0.00387311  0.02837246  0.05430267  0.07696167  0.28077374 -1.36539511 -0.82520909
  2
     -7.3888     -0.3180
*  f-type ANO's, max 5 functions can be used
    6    5
5.752887 2.301155 0.920462 0.368184 0.147274 0.058909
  0.00537752 -0.06228637  0.17548720 -0.24677296  0.04917530
 -0.13279192  0.30894859 -0.79319224  1.30347765 -0.59550549
 -0.50169789  0.62583792  0.08577387 -1.54384910  1.06056547
 -0.40516636 -0.43093554  0.90199796  0.99451099 -1.48033877
 -0.20320902 -0.47969591 -0.70404368 -0.02716839  1.73447771
 -0.04221212 -0.15705695 -0.27570003 -0.55961483 -1.25866698
 0
*  g-type ANO's, max 4 functions can be used
    4    4
3.092882 1.237153 0.494861 0.197944
  0.06065580 -0.16626619  0.56514097 -1.14568467
  0.64708170 -0.67893138  0.11194933  1.32559710
  0.37342278  0.55064166 -0.97203807 -1.12333780
  0.14857282  0.53783413  0.98072942  0.62460117
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.5464 0.6186
  0.71901970 -0.92089578
  0.41637878  1.09163505
  0
************************************************************************
/Nb.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Nb Niobium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,5s,5p (3/9).  CASPT2 Correlation of 4s,4p            *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Nb  6D(d4s1)   0.000  CASPT2   1/5                      *
*              Nb  4F(d3s2)   0.000  CASPT2   1/5                      *
*              Nb+ 5D(d4s0)   0.000  CASPT2   1/5                      *
*              Nb- 5D(d4s2)   0.000  CASPT2   1/5                      *
*              Nb  6D(d4s1)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Nb,6D)  4F(d3s2) Nb+ 5D(d4s0) Nb- 5D(d4s2)*
* MB: 5s4p2d          -3816.82731345   0.023    6.269       -0.296+    *
* DZP:6s5p3d1f        -3817.05206445   0.335    6.718        0.485     *
* TZP:7s6p4d2f1g      -3817.15652489   0.366    6.829        0.631     *
* QZP:8s7p5d3f2g      -3817.18191452   0.332    6.829        0.656     *
* large:10s9p8d5f4g   -3817.19720876   0.323    6.842        0.706     *
* Primitive:          -3817.19773652   0.323    6.843        0.707     *
* Expt.(J-averaged, not EA)            0.184    6.776        0.893     *
* +Active space: 4d,5s,5p                                              *
************************************************************************
Options
OrbitalEnergies
EndOptions
   41.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
21181099.6 2841051.92 562837.435 139100.473 40196.9078
13059.7843 4646.38738 1773.88491 714.904870 300.783461
130.155285 55.6894104 25.3288149 11.6108648 5.28949802
2.38039492 0.94208917 0.35930939 0.14372375 0.05748950
0.02299580
  0.00018576 -0.00006150  0.00002581 -0.00000993  0.00000260 -0.00000342  0.00001005 -0.00001106  0.00001772 -0.0000371
  0.00057723 -0.00019134  0.00008031 -0.00003090  0.00000809 -0.00001065  0.00003121 -0.00003425  0.00005502 -0.0001174
  0.00166479 -0.00055302  0.00023219 -0.00008939  0.00002341 -0.00003081  0.00009073 -0.00010018  0.00015988 -0.0003268
  0.00437425 -0.00145993  0.00061326 -0.00023593  0.00006178 -0.00008123  0.00023684 -0.00025808  0.00041801 -0.0009370
  0.01114838 -0.00374863  0.00157666 -0.00060766  0.00015918 -0.00020972  0.00062339 -0.00069708  0.00109802 -0.0020434
  0.02821789 -0.00964590  0.00406445 -0.00156265  0.00040908 -0.00053713  0.00154396 -0.00164906  0.00273142 -0.0069425
  0.07077049 -0.02490301  0.01054197 -0.00407399  0.00106784 -0.00140965  0.00426682 -0.00488594  0.00752037 -0.0114279
  0.16577992 -0.06242581  0.02665324 -0.01025220  0.00268346 -0.00351653  0.00989061 -0.01023381  0.01760895 -0.0533984
  0.31703746 -0.13729126  0.05989289 -0.02333171  0.00612447 -0.00811387  0.02529655 -0.03006622  0.04487823 -0.0462401
  0.38071391 -0.22202863  0.10113698 -0.03913929  0.01024710 -0.01336021  0.03524196 -0.03289709  0.06473359 -0.2963220
  0.17900895 -0.10944427  0.05354092 -0.02223905  0.00591779 -0.00817818  0.03527711 -0.05548706  0.05798354  0.3182065
  0.01003461  0.43193733 -0.28145129  0.12042192 -0.03211046  0.04371396 -0.16401405  0.23713253 -0.32669065 -0.2841837
  0.00244146  0.60794209 -0.58916615  0.25652541 -0.06818762  0.08868108 -0.19165785  0.10342055 -0.38126324  3.8266552
 -0.00174919  0.13803038  0.05895255 -0.01559795  0.00298464 -0.00213007 -0.13828379  0.36898473  0.00571396 -9.4808072
  0.00102914  0.00620862  0.87223025 -0.67387826  0.19821470 -0.28336414  1.32392374 -2.32796704  3.64666745 11.3885823
 -0.00057095 -0.00102815  0.33674812 -0.35707472  0.10716670 -0.12814917 -0.50466720  2.63279298 -6.98637297 -8.4983701
  0.00027598  0.00064295 -0.00348608  0.93940378 -0.37326617  0.68157093 -2.01865842  0.03291435  7.49075093  4.9288681
 -0.00014923 -0.00047575  0.00679853  0.47715064 -0.36922591  0.14517303  2.17192068 -3.52801097 -6.82196213 -3.0324630
  0.00008536  0.00026995 -0.00349444 -0.03774602  0.25906260 -0.64856082  0.55118851  5.51764286  5.33848031  1.8691097
 -0.00004031 -0.00013036  0.00164988  0.02245468  0.68123908 -1.23001335 -2.23297902 -4.49363855 -3.07867505 -0.9304189
  0.00001171  0.00003750 -0.00048323 -0.00584444  0.31848003  1.67137793  1.27801338  1.72662256  0.99067348  0.2767046
  5
   -701.3320   -100.9107    -18.0996     -2.7731     -0.2259
*  p-type ANO's, max 9 functions can be used
   18   9
399867.073 59010.2494 13374.6545 3948.34285 1395.16244
556.689395 241.938170 111.670396 53.7034817 26.4970728
12.8807206 6.28347753 3.08153983 1.36058195 0.54423278
0.21769311 0.08707724 0.03483090
  0.00003641 -0.00001572  0.00000560 -0.00000201  0.00000578 -0.00000613  0.00000981 -0.00001267  0.00002380
  0.00017135 -0.00007406  0.00002639 -0.00000946  0.00002705 -0.00002759  0.00004104 -0.00005980  0.00014366
  0.00076064 -0.00032974  0.00011738 -0.00004217  0.00012214 -0.00013544  0.00023247 -0.00026691  0.00034459
  0.00323064 -0.00140444  0.00050140 -0.00017939  0.00051023 -0.00049587  0.00066717 -0.00113648  0.00342619
  0.01273652 -0.00559047  0.00199268 -0.00071689  0.00208725 -0.00239044  0.00430784 -0.00459311  0.00405122
  0.04416599 -0.01968259  0.00705845 -0.00252511  0.00716764 -0.00679764  0.00863577 -0.01619498  0.05440611
  0.12563271 -0.05802224  0.02084367 -0.00751524  0.02202403 -0.02592286  0.04853288 -0.04996945  0.03551361
  0.26879628 -0.13013463  0.04736435 -0.01695288  0.04795587 -0.04311448  0.04756535 -0.11299978  0.45451613
  0.38046316 -0.19644601  0.07186018 -0.02609366  0.07791512 -0.10291243  0.22047742 -0.16926093 -0.26700172
  0.27883736 -0.09288179  0.03013442 -0.01009844  0.02218047  0.02836013 -0.20119193  0.03871893  0.97605873
  0.07290852  0.27560691 -0.13304192  0.04919849 -0.14844676  0.08077844  0.12162586  0.52321208 -4.43031801
  0.00271516  0.53754600 -0.27671235  0.10562027 -0.32522655  0.56706865 -1.60844491  0.94545126  7.18877029
  0.00112506  0.30044610 -0.14246837  0.05063161 -0.11918165 -0.39179264  2.66629669 -3.39189015 -6.31202455
 -0.00034875  0.03407270  0.49516053 -0.25239110  1.25188201 -1.14589449 -1.32496800  4.19252473  3.79074235
  0.00013358 -0.00085202  0.59695704 -0.28309428 -0.52191921  1.85494051 -0.79239574 -3.90084608 -2.16680147
 -0.00007698  0.00066974  0.10210907  0.21738465 -0.87783309 -0.79848326  2.24287053  3.33121805  1.33673029
  0.00003496 -0.00027838  0.00903395  0.63219923  0.29364372 -0.91520568 -2.39450463 -2.28837376 -0.74267413
 -0.00001100  0.00008379 -0.00203403  0.32661945  0.51548047  1.11719453  1.24027670  0.93589377  0.26616443
  3
    -89.9254    -14.3967     -1.6876
*  d-type ANO's, max 8 functions can be used
   13   8
714.904870 300.783461 130.155285 55.6894104 25.3288149
11.6108648 5.28949802 2.38039492 0.94208917 0.37683566
0.15073426 0.06029370 0.02411748
  0.00103998 -0.00026243  0.00032051 -0.00035979  0.00044214 -0.00074202  0.00028881 -0.00012689
  0.00382410 -0.00091772  0.00086630 -0.00040712 -0.00024055 -0.00058561  0.00471746  0.01469021
  0.02192122 -0.00552929  0.00656665 -0.00691238  0.00787750 -0.01400796  0.00903282  0.01045819
  0.08202089 -0.02024873  0.02077565 -0.01422379  0.00560974 -0.02580690  0.08125415  0.23190375
  0.21495161 -0.05516928  0.06503454 -0.06795020  0.07719789 -0.14332619  0.10823342  0.13977444
  0.37434986 -0.08990735  0.08942863 -0.06184126  0.02555741 -0.11406091  0.39481695  1.03935631
  0.37938670 -0.08694091  0.12850268 -0.21232584  0.34286389 -0.40478231 -0.34956700 -2.68174065
  0.16695881  0.08261889 -0.15679809  0.32071824 -0.63140890  1.46696850 -0.82891858  2.58028798
  0.01784014  0.36045952 -0.55028132  0.58318130 -0.25445649 -1.26117814  1.76458245 -1.83931587
 -0.00070911  0.42979952 -0.07767418 -0.69574013  1.03894395  0.07704545 -2.22370808  1.39498812
  0.00051181  0.29812018  0.47811572 -0.19319939 -0.52381671  1.10803757  2.27045270 -0.99145719
 -0.00019663  0.08768988  0.36298212  0.17108352 -0.73344062 -1.46854526 -1.73592511  0.57965393
  0.00007000  0.02485918  0.17707788  0.67995749  0.98367424  0.78212639  0.72893945 -0.20707386
  2
     -8.3333     -0.3869
*  f-type ANO's, max 5 functions can be used
    6    5
5.633387 2.253355 0.901342 0.360536 0.144214 0.057685
  0.00108726 -0.06355125  0.16129671 -0.15170904  0.05564445
  0.16521586  0.39417935 -0.85872160  1.16021105  0.49695464
  0.50246845  0.54041935  0.27824610 -1.49637609 -1.04828586
  0.40146937 -0.47378916  0.72250207  0.98638646  1.52699517
  0.17668789 -0.43677154 -0.62352040  0.01420416 -1.76033551
  0.03665982 -0.16295260 -0.33226802 -0.61337336  1.21270645
  0
*  g-type ANO's, max 4 functions can be used
    4    4
3.169177 1.267671 0.507068 0.202827
  0.07950565 -0.21823625  0.62258370 -1.10532461
  0.63315112 -0.65290372 -0.00655182  1.34988720
  0.38203421  0.58037356 -0.87396112 -1.18440157
  0.14037913  0.49919878  0.96840080  0.67571644
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.5846 0.6338
  0.71347102 -0.92510549
  0.42296836  1.08901737
  0
************************************************************************
/Mo.ano-rcc.Roos.21s18p13d6f4g2h.10s9p9d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Mo Molybdenum atom                                                   *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (6/14).  CASPT2 Correlation of 4s, 4p      *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Mo  7S(d5s1)   0.000  CASPT2   1/5                      *
*              Mo  5D(d4s2)   0.000  CASPT2   1/5                      *
*              Mo+ 6S(d5s0)   0.000  CASPT2   1/5                      *
*              Mo- 6S(d5s2)   0.000  CASPT2   1/5                      *
*              Mo  7S(d5s1)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p9d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Mo,7S) 5D(d4s2) 6S(d5s0) 6D(d4s1) 6S(d5s2)*
* MB: 5s4p2d          -4045.72242250  1.689   6.508   8.981   0.462(+) *
* DZP:6s5p3d1f        -4045.99640140  1.730   6.962   8.734  -0.383    *
* TZP:7s6p4d2f1g      -4046.10577095  1.658   7.100   8.797  -0.492    *
* QZP:8s7p5d3f2g      -4046.12870975  1.603   7.120   8.774  -0.569    *
* large:10s9p9d6f4g   -4046.14111789  1.573   7.122   8.743  -0.607    *
* Primitive:          -4046.14184592  1.577   7.125   8.748  -0.607    *
* Expt.(J-averaged)  		      1.47    7.10    8.69     ----    *
* (+) only 4d,5s,5p active                                             *
* Polarizability: 108.67(CASSCF),  72.53(CASPT2)                       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   42.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
21141179.1 2848943.47 565375.230 139756.777 40366.3174
13103.5172 4656.69977 1775.00836 713.705909 299.377481
128.919738 54.9585726 24.8482899 11.3512301 5.16384487
2.30265183 0.93268820 0.34678946 0.13871578 0.05548631
0.02219452
  0.00020067 -0.00006670  0.00002819 -0.00001105  0.00000281 -0.00000351  0.00001180 -0.00001304  0.00001738 -0.00003688
  0.00061947 -0.00020619  0.00008714 -0.00003415  0.00000868 -0.00001083  0.00003639 -0.00004016  0.00005389 -0.00011570
  0.00178278 -0.00059468  0.00025142 -0.00009858  0.00002506 -0.00003129  0.00010561 -0.00011698  0.00015457 -0.00032283
  0.00467353 -0.00156688  0.00066282 -0.00025968  0.00006601 -0.00008232  0.00027491 -0.00030225  0.00041298 -0.00091496
  0.01188454 -0.00401444  0.00170035 -0.00066750  0.00016971 -0.00021211  0.00072350 -0.00080730  0.00103374 -0.00203133
  0.02998953 -0.01031181  0.00437648 -0.00171335  0.00043546 -0.00054231  0.00178258 -0.00193810  0.00278160 -0.00667681
  0.07489731 -0.02652447  0.01131126 -0.00445378  0.00113287 -0.00141881  0.00493813 -0.00558974  0.00674344 -0.01158464
  0.17412428 -0.06628140  0.02852594 -0.01117207  0.00283973 -0.00352890  0.01131943 -0.01209678  0.01878258 -0.05037044
  0.32755251 -0.14410297  0.06344016 -0.02520089  0.00641847 -0.00806913  0.02904113 -0.03368356  0.03707540 -0.04890155
  0.37713442 -0.22646610  0.10435131 -0.04110933  0.01045926 -0.01291799  0.03835572 -0.03879381  0.07720104 -0.26632694
  0.16132796 -0.08326009  0.04079067 -0.01772577  0.00457068 -0.00612398  0.03505845 -0.04934843 -0.00263241  0.29082611
  0.00608689  0.48598834 -0.32861636  0.14434955 -0.03731504  0.04814951 -0.20888704  0.27689291 -0.21101490 -0.12919116
  0.00268521  0.57877583 -0.58813379  0.26217788 -0.06800923  0.08325400 -0.18807196  0.14051940 -0.66984392  3.32024242
 -0.00186323  0.10388860  0.18021247 -0.07729083  0.01981858 -0.02245447 -0.10933211  0.20759288  1.01254540 -8.94742817
  0.00107905  0.00667452  0.88521588 -0.76207603  0.21968533 -0.29710207  1.65304755 -2.62338701  1.73885372 11.32158521
 -0.00059351 -0.00228266  0.25180984 -0.19369812  0.05401737 -0.04165609 -1.23497743  4.04765266 -5.27441659 -9.00297616
  0.00028794  0.00117546 -0.00442301  1.00255203 -0.40767837  0.65384529 -1.54472930 -2.22878348  6.68500507  5.55745485
 -0.00015036 -0.00073064  0.00483001  0.37002439 -0.30648264  0.05098044  2.52686654 -1.25374779 -6.96664144 -3.56221549
  0.00008732  0.00042427 -0.00236342 -0.03743961  0.35081215 -0.63756954 -0.33608220  4.01480553  6.29005114  2.38837664
 -0.00004147 -0.00020533  0.00108676  0.01774944  0.59414747 -1.14101235 -1.52431902 -3.93868701 -4.01704459 -1.26460526
  0.00001205  0.00005877 -0.00032135 -0.00521307  0.32441961  1.64325351  1.01228782  1.63449808  1.37467134  0.39076020
  5
   -738.8075   -107.2399    -19.5538     -3.0371     -0.2364
*  p-type ANO's, max 9 functions can be used
   18   9
448797.464 66010.0889 14848.3006 4345.84948 1524.83872
605.234644 261.998757 120.588994 57.8727565 28.5175070
13.8673328 6.77891138 3.33835244 1.48545138 0.59418055
0.23767222 0.09506888 0.03802755
  0.00003628 -0.00001581  0.00000576 -0.00000215  0.00000593 -0.00000634  0.00000998 -0.00001286  0.00002409
  0.00016841 -0.00007346  0.00002677 -0.00001000  0.00002737 -0.00002810  0.00004162 -0.00006076  0.00014053
  0.00073954 -0.00032353  0.00011776 -0.00004413  0.00012241 -0.00013664  0.00022937 -0.00026015  0.00035129
  0.00311755 -0.00136777  0.00049932 -0.00018633  0.00050621 -0.00049447  0.00066875 -0.00115271  0.00327551
  0.01226178 -0.00543056  0.00197935 -0.00074282  0.00207315 -0.00239497  0.00421030 -0.00437679  0.00417244
  0.04266242 -0.01917975  0.00703364 -0.00262456  0.00711073 -0.00676416  0.00867181 -0.01657693  0.05213986
  0.12231404 -0.05695490  0.02092324 -0.00787138  0.02212334 -0.02628810  0.04789408 -0.04774389  0.03773291
  0.26470500 -0.12921523  0.04810428 -0.01796558  0.04845798 -0.04366440  0.04959683 -0.11998264  0.44232323
  0.38039017 -0.19808949  0.07414321 -0.02810050  0.08076535 -0.10773169  0.22140284 -0.15858642 -0.22867846
  0.28459935 -0.09956093  0.03347491 -0.01172964  0.02393968  0.02974027 -0.19275550 -0.00142651  0.92459775
  0.07647235  0.27025543 -0.13462997  0.05248634 -0.14842927  0.07694524  0.10637829  0.62366757 -4.40707651
  0.00290699  0.54074619 -0.28710626  0.11458168 -0.34440037  0.60870726 -1.62859832  0.80124816  7.26784393
  0.00116066  0.30279552 -0.14465279  0.05389693 -0.09993847 -0.46674707  2.75529121 -3.29345730 -6.47695843
 -0.00038024  0.03457845  0.50874396 -0.28748208  1.25673573 -1.08220286 -1.44584140  4.16495359  3.92536877
  0.00013771 -0.00069678  0.59109606 -0.25317724 -0.56305376  1.83491706 -0.69586515 -3.90757468 -2.24515888
 -0.00008165  0.00065913  0.09813598  0.24705783 -0.82010890 -0.79328704  2.19319178  3.36203070  1.39378386
  0.00003662 -0.00026321  0.00949745  0.55607907  0.24104662 -0.93340731 -2.38023227 -2.31222635 -0.77741864
 -0.00001157  0.00007941 -0.00233828  0.38083501  0.54510189  1.10284274  1.22227018  0.93643483  0.27771767
  3
    -95.6949    -15.6589     -1.8794
*  d-type ANO's, max 9 functions can be used
   13   9
713.705909 299.377481 128.919738 54.9585726 24.8482899
11.3512301 5.16384487 2.30265183 0.93268820 0.37307528
0.14923011 0.05969204 0.02387681
  0.00118770 -0.00031841  0.00041825 -0.00048412  0.00053085 -0.00044723  0.00006219 -0.00078162  0.00971416
  0.00445183 -0.00116202  0.00120408 -0.00049540  0.00066474 -0.00361044  0.00720949 -0.01119602 -0.00475985
  0.02512232 -0.00675593  0.00864170 -0.00926863  0.01025097 -0.01115204  0.00710521 -0.02471799  0.19128418
  0.09340696 -0.02494674  0.02778363 -0.01759865  0.02095736 -0.06602863  0.11518753 -0.19940763  0.16852827
  0.23732256 -0.06501193  0.08315667 -0.09065515  0.10394071 -0.11861259  0.08338124 -0.23686722  1.34929714
  0.39149705 -0.10117355  0.10760228 -0.06812069  0.09005130 -0.29031348  0.51472463 -0.67203864 -2.97084436
  0.36339869 -0.08037907  0.14073791 -0.29248664  0.30375861  0.16875737 -0.99208265  2.30544826  2.85311853
  0.13199455  0.13063173 -0.28732745  0.69467760 -1.12954924  0.98591968  0.24621443 -2.59334523 -1.83560398
  0.00939063  0.40507481 -0.60497602  0.25252097  0.81052567 -1.59589779  0.77051334  2.15883758  1.01237984
  0.00044247  0.42358130  0.16973173 -1.00143562  0.30495928  1.24458680 -1.55522892 -1.83074853 -0.59926668
 -0.00017568  0.24535563  0.55657315  0.25926312 -0.94951132 -0.25862773  2.09209683  1.47673646  0.36192656
  0.00009524  0.06089381  0.24388258  0.49628487  0.35724166 -0.79941375 -2.03786813 -0.98436779 -0.19974776
 -0.00003501  0.00394976  0.03545585  0.20353421  0.59092577  0.93892745  1.10112851  0.39937173  0.07384706
  2
     -9.2934     -0.4484
*  f-type ANO's, max 6 functions can be used
    6    6
6.133506 2.453402 0.981361 0.392544 0.157017 0.0628068
  0.00257027 -0.08604522  0.18636714 -0.10561998  0.10960787 -1.39469172
  0.18608660  0.49736241 -1.01534280  1.04651222  0.30593145  1.15002141
  0.54569460  0.47717202  0.65533614 -1.54269566 -0.77626009 -0.73079102
  0.38198096 -0.65950092  0.41728539  1.34887119  1.26468562  0.54552706
  0.11867120 -0.33485133 -0.74896118 -0.49432123 -1.65615446 -0.38713134
  0.01058766 -0.06980599 -0.15575105 -0.43518871  1.32421339  0.19570745
  0
*  g-type ANO's, max 4 functions can be used
    4    4
3.446655 1.378662 0.551465 0.220586
  0.08705849 -0.26545363  0.67662266 -1.06180901
  0.66511390 -0.62764735 -0.15993829  1.33697755
  0.36670887  0.70825357 -0.70937495 -1.22885947
  0.09025299  0.38960384  0.96697376  0.75387427
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.7233 0.6893
  0.70816562 -0.92919848
  0.42918372  1.08660466
  0
************************************************************************
/Tc.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Tc Technetium atom                                                   *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (7/14).  CASPT2 Correlation of 4s, 4p      *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Tc  6S(d5s2)   0.000  CASPT2   1/5                      *
*              Tc  6D(d6s1)   0.000  CASPT2   1/5                      *
*              Tc+ 7S(d5s1)   0.000  CASPT2   1/5                      *
*              Tc- 5D(d6s2)   0.000  CASPT2   1/5                      *
*              Tc  6S(d5s2)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction          CASPT2(Tc,6S)  6D(d6s1)  P 7S    M 5D           *
* MB: 5s4p2d          -4282.52815813   1.814   7.044   2.782(+)        *
* DZP:6s5p3d1f        -4282.80496350   0.779   6.833   0.351	       *
* TZP:7s6p4d2f1g      -4282.93868946   0.574   6.917  -0.110	       *
* QZP:8s7p5d3f2g      -4282.97092110   0.570   6.972  -0.191	       *
* large:10s9p9d6f4g   -4282.98654753   0.568   6.994  -0.228	       *
* Primitive:          -4282.98711776   0.569   6.996  -0.227	       *
* Expt.(J-averaged)     	       0.406   7.28   -0.55 	       *
* (+) only 4d,5s,5p active                                             *
* Polarizability: 89.56(CASSCF),  80.36(CASPT2)                        *
************************************************************************
Options
OrbitalEnergies
EndOptions
   43.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
23151727.5 3176410.60 635811.318 157742.975 45616.0078
14806.6079 5258.77666 2003.30641 805.335081 337.982876
146.057360 62.3900844 28.3672803 13.0359881 5.97265447
2.70523590 1.12324355 0.43690315 0.17476126 0.06990450
0.02796180
  0.00020174 -0.00006733  0.00002864 -0.00001144  0.00000306 -0.00000405  0.00001116 -0.00001306  0.00001992 -0.00004035
  0.00061029 -0.00020394  0.00008676 -0.00003465  0.00000927 -0.00001228  0.00003374 -0.00003938  0.00006032 -0.00012418
  0.00174440 -0.00058419  0.00024863 -0.00009933  0.00002657 -0.00003521  0.00009716 -0.00011404  0.00017310 -0.00034362
  0.00453290 -0.00152536  0.00064956 -0.00025934  0.00006936 -0.00009186  0.00025134 -0.00029145  0.00045104 -0.00096759
  0.01141414 -0.00387040  0.00165018 -0.00065993  0.00017659 -0.00023419  0.00065143 -0.00077353  0.00115394 -0.00211637
  0.02848316 -0.00981993  0.00419527 -0.00167414  0.00044766 -0.00059228  0.00160071 -0.00182215  0.00290387 -0.00693964
  0.07049938 -0.02502067  0.01073742 -0.00430552  0.00115282 -0.00153112  0.00432852 -0.00525893  0.00759354 -0.01166360
  0.16395784 -0.06220748  0.02693299 -0.01075507  0.00287538 -0.00379907  0.01007187 -0.01112571  0.01863994 -0.05204978
  0.31414128 -0.13668649  0.06043667 -0.02442953  0.00655165 -0.00872505  0.02533922 -0.03193135  0.04404962 -0.04811440
  0.38143924 -0.22211330  0.10258427 -0.04124640  0.01103060 -0.01452410  0.03644176 -0.03664576  0.07234276 -0.28664011
  0.18344586 -0.11281887  0.05571357 -0.02393111  0.00651187 -0.00894200  0.03480176 -0.05796501  0.04580420  0.28906077
  0.01099629  0.42867231 -0.28425885  0.12652876 -0.03452860  0.04698249 -0.16252928  0.24994648 -0.29814057 -0.21926235
  0.00236880  0.61046598 -0.60126507  0.27392875 -0.07450959  0.09832081 -0.21081378  0.13730826 -0.52195263  3.76570015
 -0.00176798  0.13929261  0.06354147 -0.01929283  0.00386558 -0.00456003 -0.11056482  0.34479380  0.34216229 -9.66719212
  0.00107622  0.00650523  0.88720484 -0.73523113  0.22371088 -0.31698222  1.35269471 -2.53292035  3.32672636 12.05639051
 -0.00062366 -0.00141453  0.32412011 -0.33777740  0.10186461 -0.12853714 -0.55588645  3.08888351 -7.22342625 -9.56585388
  0.00031390  0.00084361 -0.00403763  0.96520006 -0.39569675  0.71550600 -2.04603562 -0.35245336  8.11218014  5.84845125
 -0.00016296 -0.00057347  0.00668813  0.46344407 -0.37204248  0.23891656  2.26344270 -3.28831761 -7.27078843 -3.51624528
  0.00009001  0.00031495 -0.00320606 -0.03011501  0.28309542 -0.94084401  0.48320500  5.32006103  5.62990047  2.12853861
 -0.00004199 -0.00015520  0.00149741  0.01946197  0.67377095 -0.91169306 -2.27223973 -4.43998365 -3.27972920 -1.06286278
  0.00001214  0.00004161 -0.00042503 -0.00460260  0.31097052  1.53566249  1.34622408  1.75741175  1.07495794  0.31902785
  5
   -777.3318   -113.7715    -21.0500     -3.3032     -0.2447
*  p-type ANO's, max 9 functions can be used
   18   9
515721.512 75586.6140 16859.8711 4885.68888 1700.03564
670.593583 288.948972 132.559179 63.4666734 31.2393573
15.2240710 7.46018273 3.68482840 1.65186500 0.66074600
0.26429840 0.10571936 0.04228774
  0.00003538 -0.00001555  0.00000581 -0.00000209  0.00000574 -0.00000625  0.00000954 -0.00001311  0.00002401
  0.00016155 -0.00007108  0.00002656 -0.00000954  0.00002609 -0.00002752  0.00003927 -0.00005937  0.00013799
  0.00070009 -0.00030891  0.00011528 -0.00004148  0.00011473 -0.00012972  0.00021245 -0.00026524  0.00033536
  0.00292386 -0.00129387  0.00048459 -0.00017377  0.00047285 -0.00047792  0.00061511 -0.00106681  0.00318408
  0.01146540 -0.00511994  0.00191282 -0.00068912  0.00191590 -0.00223500  0.00386643 -0.00451202  0.00371856
  0.04007224 -0.01815584  0.00683162 -0.00244976  0.00665319 -0.00656999  0.00793190 -0.01508601  0.05112156
  0.11624327 -0.05449215  0.02051477 -0.00740642  0.02071958 -0.02478097  0.04461229 -0.05059143  0.03250424
  0.25631366 -0.12590820  0.04810840 -0.01727016  0.04681530 -0.04432523  0.04691695 -0.10913820  0.44758715
  0.37867123 -0.19854746  0.07614102 -0.02767080  0.07875484 -0.10396549  0.21464878 -0.19602821 -0.23572703
  0.29552841 -0.11267994  0.04017857 -0.01381887  0.03169836  0.01218014 -0.17223607  0.04744128  1.02378574
  0.08451260  0.25158684 -0.13066616  0.04884574 -0.14327701  0.08989335  0.11428135  0.47391647 -4.60592854
  0.00366565  0.54238002 -0.29477577  0.11285654 -0.33047789  0.56710695 -1.58750313  1.17489928  7.45323826
  0.00122003  0.31785801 -0.16346275  0.05939782 -0.13571927 -0.33957074  2.54198468 -3.74528991 -6.57050481
 -0.00041289  0.03838510  0.51341329 -0.26633555  1.23363607 -1.20750497 -1.09852263  4.42407980  3.90913872
  0.00014413 -0.00068457  0.59924227 -0.28500389 -0.49085272  1.82809090 -1.05169654 -3.92584693 -2.16104802
 -0.00008663  0.00069544  0.09265182  0.23969866 -0.88044645 -0.69055653  2.44720027  3.24302111  1.30309670
  0.00003905 -0.00028531  0.00987419  0.62989419  0.26199458 -1.00008956 -2.49053766 -2.16917689 -0.71025795
 -0.00001226  0.00008424 -0.00251647  0.31357890  0.55960329  1.14359441  1.25448297  0.86786299  0.25049659
  3
   -101.6377    -16.9461     -2.0686
*  d-type ANO's, max 8 functions can be used
   13   8
805.335081 337.982876 146.057360 62.3900844 28.3672803
13.0359881 5.97265447 2.70523590 1.12324355 0.44929742
0.17971896 0.07188758 0.02875503
  0.00106880 -0.00030847  0.00031745 -0.00048722  0.00069369 -0.00051170  0.00004480 -0.00081831
  0.00392401 -0.00110759  0.00094198 -0.00068471  0.00046718 -0.00456053 -0.01028816 -0.00843855
  0.02253924 -0.00653008  0.00657894 -0.00951457  0.01315010 -0.01317229 -0.00801388 -0.02345480
  0.08499923 -0.02451918  0.02214985 -0.02181208  0.02280732 -0.08502304 -0.16612909 -0.16122702
  0.22211334 -0.06565793  0.06598310 -0.09477569  0.13379097 -0.14600261 -0.10159707 -0.22893615
  0.38292373 -0.10782430  0.09437475 -0.08729609  0.09107601 -0.37902983 -0.71367839 -0.46991509
  0.37498904 -0.09202677  0.11347299 -0.25805865  0.38452240  0.32492811  1.75783278  1.90060719
  0.14881160  0.11580891 -0.17919040  0.53153075 -1.28925757  1.00986510 -1.43572542 -2.36374056
  0.01323683  0.41156265 -0.52316714  0.52597911  0.78827572 -1.87131340  0.49823760  2.15074028
  0.00026393  0.43806478  0.00568643 -0.95471555  0.53817656  1.77844755  0.36465483 -2.01946508
 -0.00000043  0.22943261  0.52401734 -0.05406094 -1.18744940 -1.02678667 -1.16660826  1.95435463
  0.00003090  0.05821936  0.38408446  0.55950642  0.53867604 -0.05495985  1.61953424 -1.67426575
 -0.00000920  0.00578014  0.09294140  0.21756409  0.36472310  0.55701457 -1.14314199  0.91291256
  2
    -10.2905     -0.5212
*  f-type ANO's, max 6 functions can be used
    6    6
6.935268 2.774107 1.109643 0.443857 0.177542 0.071017
  0.00649500 -0.06935844  0.18848127 -0.17004464  0.04330725 -1.39259086
  0.16890141  0.39906813 -0.90915432  1.18381281  0.44441609  1.10044897
  0.52087321  0.55309658  0.36198610 -1.57185789 -0.92568335 -0.66000416
  0.40567641 -0.56630602  0.69176450  1.18285394  1.37259946  0.47379116
  0.14042384 -0.42201825 -0.77267181 -0.26028778 -1.69107351 -0.31924274
  0.01750152 -0.09566010 -0.20293004 -0.50311862  1.29725361  0.15443846
  0
*  g-type ANO's, max 4 functions can be used
    4    4
3.810235 1.524094 0.609637 0.243855
  0.07506793 -0.21964398  0.60743720 -1.11375142
  0.62383762 -0.67906900 -0.00898011  1.34127297
  0.40643196  0.63430069 -0.85328315 -1.16352387
  0.11810984  0.44997929  0.99348406  0.67813041
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.9051 0.7620
  0.70751522 -0.92967629
  0.42995045  1.08628652
  0
************************************************************************
/Ru.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Ru Ruthenium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (8/14).  CASPT2 Correlation of 4s, 4p      *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s,  0.4 scale factor			  	       *
*            2p,  0.4 scale factor			  	       *
*            2d,  0.4 scale factor			  	       *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Ru  5F(d7s1)   0.000  CASPT2   1/5                      *
*              Ru  5D(d6s2)   0.000  CASPT2   1/5                      *
*              Ru+ 4F(d7s0)   0.000  CASPT2   1/5                      *
*              Ru- 4F(d7s2)   0.000  CASPT2   1/5                      *
*              Ru  5F(d7s1)   0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction          CASPT2(Ru,5F)  5D(d6s2)  P 4F    M 4F           *
* MB: 5s4p2d          -4527.35433525   0.184   6.440  -0.565(+)        *
* DZP:6s5p3d1f        -4527.71095684   0.645   7.213   0.511	       *
* TZP:7s6p4d2f1g      -4527.86061807   0.774   7.482   0.725	       *
* QZP:8s7p5d3f2g      -4527.89763388   0.785   7.506   0.805	       *
* large:10s9p9d6f4g   -4527.91332947   0.738   7.480   0.950	       *
* Primitive:          -4527.91470527   0.781   7.522   0.843	       *
* Expt.(J-averaged)     	       0.868   7.365   1.05	       *
* (+) only 4d,5s,5p active                                             *
************************************************************************
Options
OrbitalEnergies
EndOptions
   44.00   5
*  s-type ANO's, max 10 functions can be used
   21    10
24008289.6 3335980.99 671907.416 167149.978 48381.9012
15704.1609 5574.49458 2121.59631 851.853314 357.061668
154.188376 65.8210557 29.9216525 13.7645551 6.32318098
2.86808667 1.21046730 0.47472919 0.16521716 0.05054188
0.02021675
  0.00021107 -0.00007072  0.00003027 -0.00001224  0.00000315 -0.00000424  0.00001155 -0.00001421  0.00002049 -0.00004192
  0.00062911 -0.00021106  0.00009036 -0.00003655  0.00000941 -0.00001264  0.00003441 -0.00004220  0.00006117 -0.00012714
  0.00178971 -0.00060177  0.00025770 -0.00010427  0.00002686 -0.00003610  0.00009856 -0.00012173  0.00017457 -0.00035008
  0.00462375 -0.00156227  0.00066943 -0.00027071  0.00006970 -0.00009355  0.00025383 -0.00030877  0.00045322 -0.00098004
  0.01157335 -0.00394075  0.00169068 -0.00068473  0.00017651 -0.00023746  0.00065242 -0.00081748  0.00114804 -0.00213186
  0.02867821 -0.00992924  0.00426879 -0.00172558  0.00044392 -0.00059483  0.00159899 -0.00190014  0.00288957 -0.00694145
  0.07051333 -0.02513319  0.01085359 -0.00440717  0.00113763 -0.00153415  0.00426820 -0.00550461  0.00742486 -0.01156054
  0.16334500 -0.06221818  0.02710990 -0.01096806  0.00281861 -0.00376756  0.00997920 -0.01140568  0.01843126 -0.05159592
  0.31302214 -0.13657211  0.06076367 -0.02487044  0.00643811 -0.00871895  0.02477440 -0.03344550  0.04257773 -0.04692939
  0.38162579 -0.22220872  0.10327992 -0.04209562  0.01079330 -0.01433473  0.03641325 -0.03677525  0.07240410 -0.28444630
  0.18509430 -0.11377642  0.05643541 -0.02447846  0.00654263 -0.00931333  0.03315254 -0.06375044  0.04143073  0.28516594
  0.01136436  0.42813957 -0.28640380  0.12915194 -0.03431471  0.04799140 -0.15661570  0.26962578 -0.28037213 -0.23161480
  0.00233445  0.61108324 -0.60663254  0.28128839 -0.07273665  0.09610342 -0.21897500  0.12005690 -0.55071415  3.80669594
 -0.00176483  0.13929361  0.06751110 -0.02283854  0.00232723 -0.00011196 -0.08349046  0.40596502  0.42259089 -9.74526726
  0.00107688  0.00654327  0.89494264 -0.76125188  0.22879825 -0.33697443  1.28568521 -2.76697574  3.13313133 12.12218958
 -0.00062027 -0.00150735  0.31618630 -0.32227762  0.08158163 -0.08665358 -0.45299651  3.55143391 -6.94962928 -9.56864210
  0.00030037  0.00083070 -0.00357123  0.97610637 -0.36439249  0.68148636 -2.14240366 -1.03275063  7.53200513  5.61989769
 -0.00012974 -0.00047712  0.00544137  0.44421430 -0.37115725  0.16668490  2.36010501 -1.91629409 -5.75282804 -2.83445343
  0.00005323  0.00019330 -0.00183669 -0.01114231  0.42169937 -1.06747999 -0.07877829  3.15949331  3.63671549  1.31902173
 -0.00002345 -0.00008872  0.00082888  0.01235349  0.72329152 -0.38926111 -1.61852989 -3.05672910 -2.27416558 -0.66117189
  0.00000862  0.00003190 -0.00029549 -0.00309052  0.12184802  1.25897514  1.23441913  1.58312194  0.99668647  0.26090622
  5
   -816.9370   -120.5324    -22.6111     -3.5868     -0.2539
*  p-type ANO's, max 9 functions can be used
   18   9
581160.979 84950.7118 18815.6282 5405.18171 1866.73392
732.162845 314.126008 143.665970 68.6311581 33.7373411
16.4568246 8.07731060 4.00079628 1.80382157 0.80808624
0.32893123 0.13157249 0.05262899
  0.00003506 -0.00001553  0.00000590 -0.00000227  0.00000580 -0.00000658  0.00000966 -0.00001398  0.00002462
  0.00015784 -0.00007002  0.00002657 -0.00001020  0.00002603 -0.00002873  0.00003999 -0.00006334  0.00013558
  0.00067625 -0.00030082  0.00011447 -0.00004409  0.00011318 -0.00013253  0.00020608 -0.00027115  0.00035270
  0.00280086 -0.00124959  0.00047395 -0.00018177  0.00046242 -0.00049164  0.00063023 -0.00113667  0.00302531
  0.01094715 -0.00492736  0.00188111 -0.00072579  0.00186877 -0.00225155  0.00367632 -0.00449947  0.00410406
  0.03837057 -0.01751809  0.00666493 -0.00255563  0.00649853 -0.00676897  0.00823993 -0.01623003  0.04851824
  0.11225047 -0.05298478  0.02041509 -0.00789613  0.02042349 -0.02518266  0.04262345 -0.05065451  0.03867296
  0.25079098 -0.12402614  0.04778162 -0.01833809  0.04669309 -0.04704227  0.05214311 -0.12226909  0.43074483
  0.37747853 -0.19928646  0.07886680 -0.03075311  0.08031838 -0.10783244  0.20562875 -0.19509992 -0.17373429
  0.30265265 -0.12109678  0.04174671 -0.01522364  0.03538609  0.00349420 -0.13794482  0.00607815  0.90410732
  0.08993279  0.24093573 -0.12238089  0.04911943 -0.14166448  0.10725492  0.05057469  0.61993218 -4.52407656
  0.00415342  0.54452118 -0.31592521  0.13023128 -0.33854326  0.57654857 -1.50049077  1.06437808  7.65497269
  0.00129337  0.32502226 -0.14421363  0.05420385 -0.13958096 -0.32074298  2.41344649 -3.96755525 -7.15868976
 -0.00050168  0.04045911  0.45482995 -0.26469086  1.24697957 -1.41816980 -0.80532392  5.30248154  4.83330455
  0.00019726 -0.00082935  0.58031915 -0.29377878 -0.37469465  1.91920590 -1.50482055 -4.76634819 -2.89349545
 -0.00010698  0.00080538  0.16513899  0.18923699 -0.96846793 -0.40842393  2.76840119  3.41667016  1.54978172
  0.00004463 -0.00027409 -0.00213460  0.60509056  0.16166590 -1.26945217 -2.56752098 -2.08547494 -0.78609982
 -0.00001385  0.00007846  0.00243172  0.37731265  0.63174427  1.19636716  1.22766178  0.79021959  0.26670087
  3
   -107.7870    -18.3083     -2.2722
*  d-type ANO's, max 8 functions can be used
   13   8
851.853314 357.061668 154.188376 65.8210557 29.9216525
13.7645551 6.32318098 2.86808667 1.21046730 0.47472919
0.16521716 0.06608686 0.02643475
  0.00108472 -0.00032288  0.00037358 -0.00051700  0.00072460 -0.00044658  0.00024777 -0.00107647
  0.00397955 -0.00116667  0.00114571 -0.00073241  0.00098988 -0.00551075  0.01290471 -0.00141184
  0.02286705 -0.00684109  0.00777384 -0.01011984  0.01420976 -0.01281845  0.01608625 -0.02227914
  0.08648071 -0.02587777  0.02676419 -0.02337880  0.03227092 -0.09931180  0.21872744 -0.05397129
  0.22565320 -0.06893599  0.07838121 -0.10172934  0.14590074 -0.14442352  0.17791941 -0.20236525
  0.38684479 -0.11307774  0.11314501 -0.09001035  0.12144910 -0.43314476  0.83105297  0.04004507
  0.37231025 -0.09119631  0.12445477 -0.25700175  0.29971463  0.55892463 -2.49870747  0.58846188
  0.14076212  0.13170687 -0.23286115  0.64994962 -1.34490080  0.69659897  2.64489047 -0.97924895
  0.01158949  0.41698304 -0.60661067  0.31054765  1.10836605 -1.66381169 -1.79619331  1.06339969
  0.00072767  0.45252023  0.19429421 -1.00888518  0.05489063  1.71504873  0.96474347 -1.13064908
 -0.00001575  0.23233564  0.62534234  0.28484371 -0.98928056 -1.38351334 -0.29997139  1.56074709
  0.00008232  0.02100291  0.17128317  0.51268186  0.85399952  0.61913474 -0.29396018 -2.04670915
 -0.00002319  0.00922169  0.04698422  0.11227479  0.15395239  0.22216754  0.49050785  1.49747365
  2
    -11.3407     -0.5438
*  f-type ANO's, max 6 functions can be used
    6    6
7.168706 2.867482 1.146993 0.458797 0.183518 0.073407
  0.01007196 -0.07228153  0.17966549 -0.11929523  0.10998925 -1.39518563
  0.19000790  0.46668120 -0.98569273  1.09248782  0.28676386  1.15021847
  0.53468301  0.49470487  0.58456213 -1.59416923 -0.74026721 -0.71399313
  0.38831456 -0.64224220  0.50069578  1.38060010  1.21304696  0.52911064
  0.12001766 -0.36235359 -0.78788562 -0.53298697 -1.62168143 -0.37922309
  0.01080633 -0.06629897 -0.13714354 -0.38483507  1.34133876  0.19964246
  0
*  g-type ANO's, max 4 functions can be used
    4    4
3.897707 1.559083 0.6236332 0.2494532
  0.09005331 -0.27765466  0.68922796 -1.05026884
  0.62510033 -0.65671233 -0.19993725  1.33694025
  0.40516401  0.71505280 -0.67350582 -1.23301902
  0.10039558  0.36068679  0.96113350  0.77417611
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.9488 0.7795
  0.70348152 -0.93275225
  0.43464446  1.08443405
  0
************************************************************************
/Rh.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Rh Rhodium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (8/14).  CASPT2 Correlation of 4s, 4p      *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s,  0.4 scale factor			  	       *
*            2p,  0.4 scale factor			  	       *
*            2d,  0.4 scale factor			  	       *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Rh  4F(d8s1)   0.000  CASPT2   1/6                      *
*              Rh  2F(d8s1)   0.000  CASPT2   1/6                      *
*              Rh  2D(d9s0)   0.000  CASPT2   1/6                      *
*              Rh+ 3F(d8s0)   0.000  CASPT2   1/6                      *
*              Rh- 3F(d8s2)   0.000  CASPT2   1/6                      *
*              Rh  4F(d8s1)   0.010  CASPT2   1/6                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction          CASPT2(Rh,4F)     2F   2D(d9)   P  3F    M 3F   *
* MB: 5s4p2d          -4780.47274376   0.690   -       6.785  -0.082(+)*
* DZP:6s5p3d1f        -4780.85790545   0.601   0.610   7.359   0.749   *
* TZP:7s6p4d2f1g      -4781.02271231   0.354   0.538   7.504   0.949   *
* QZP:8s7p5d3f2g      -4781.06501346   0.334   0.531   7.510   1.014   *
* large:10s9p9d6f4g   -4781.08329224   0.334   0.512   7.520   1.058   *
* Primitive:          -4781.08405506   0.336   0.513   7.520   1.058   *
* Expt.(J-averaged)     	       0.342   0.633   7.479   1.137   *
* (+) only 4d,5s,5p active                                             *
* Orbital energies from d8s1                                           *
************************************************************************
Options
OrbitalEnergies
EndOptions
   45.00   5
*  s-type ANO's, max 10 functions can be used
   21    10
25045890.4 3516802.14 711829.437 177418.745 51373.0591
16667.3080 5911.28535 2247.42075 901.285391 377.304594
162.801541 69.4371914 31.5557514 14.5294686 6.69166287
3.03807343 1.29801277 0.51264782 0.17962134 0.05365590
0.02146236
  0.00021981 -0.00007394  0.00003183 -0.00001302  0.00000316 -0.00000494  0.00001245 -0.00001535  0.00002119 -0.00004342
  0.00064674 -0.00021784  0.00009380 -0.00003838  0.00000930 -0.00001456  0.00003661 -0.00004503  0.00006248 -0.00013001
  0.00183214 -0.00061849  0.00026641 -0.00010903  0.00002644 -0.00004141  0.00010445 -0.00012929  0.00017733 -0.00035668
  0.00470834 -0.00159726  0.00068843 -0.00028161  0.00006826 -0.00010672  0.00026746 -0.00032664  0.00045929 -0.00099184
  0.01171935 -0.00400692  0.00172911 -0.00070838  0.00017191 -0.00026968  0.00068431 -0.00085808  0.00115062 -0.00215258
  0.02884716 -0.01002955  0.00433742 -0.00177364  0.00042954 -0.00066994  0.00166345 -0.00198950  0.00290553 -0.00693187
  0.07047012 -0.02522364  0.01095666 -0.00450048  0.00109373 -0.00172175  0.00442429 -0.00569589  0.00730515 -0.01153474
  0.16258419 -0.06216208  0.02724738 -0.01115182  0.00269766 -0.00419186  0.01025285 -0.01183688  0.01845626 -0.05097762
  0.31166815 -0.13631399  0.06099983 -0.02525806  0.00615663 -0.00975098  0.02559260 -0.03437077  0.04130101 -0.04654315
  0.38185584 -0.22220138  0.10388091 -0.04283906  0.01033778 -0.01590533  0.03727675 -0.03852525  0.07386915 -0.28064088
  0.18711993 -0.11514714  0.05733662 -0.02515056  0.00633643 -0.01078226  0.03524975 -0.06514370  0.03576515  0.27555807
  0.01182914  0.42680420 -0.28775270  0.13148332 -0.03293111  0.05456483 -0.16423643  0.27719832 -0.26216937 -0.22216949
  0.00229459  0.61216857 -0.61190463  0.28779763 -0.07003783  0.10643357 -0.22312810  0.13735385 -0.60132691  3.80971640
 -0.00176537  0.13968659  0.07014019 -0.02457275  0.00236576  0.00194804 -0.09048784  0.38543526  0.56900602 -9.83050714
  0.00108881  0.00662164  0.90177494 -0.78756292  0.22416686 -0.39418740  1.36628928 -2.88316904  2.89180126 12.34020788
 -0.00063394 -0.00165552  0.31009058 -0.30209931  0.06783838 -0.06199159 -0.57149932  3.90833906 -6.83633437 -9.90444459
  0.00031093  0.00090209 -0.00385287  0.97797387 -0.34172929  0.76422337 -2.09106439 -1.46598527  7.63273478  5.92016675
 -0.00013320 -0.00051009  0.00547495  0.43909746 -0.33971195  0.05716299  2.38223892 -1.63866940 -5.91840090 -2.98374228
  0.00005345  0.00020300 -0.00177315 -0.00741917  0.35467522 -0.95134308 -0.13124483  2.99183743  3.74444601  1.36951308
 -0.00002301 -0.00008727  0.00075417  0.00888882  0.71238989 -0.53646554 -1.56936579 -2.90811496 -2.32331708 -0.67433310
  0.00000854  0.00003317 -0.00028323 -0.00259463  0.17989538  1.30079548  1.21430195  1.50989607  1.02655330  0.26891819
  5
   -857.4466   -127.3313    -24.0465     -3.7139     -0.2387
*  p-type ANO's, max 9 functions can be used
   18    9
653796.040 95338.4754 20976.5777 5974.87139 2047.98601
798.616045 341.137014 155.523827 74.1243186 36.3871663
17.7649289 8.73040822 4.33419529 1.96316312 0.88046209
0.35864406 0.14345762 0.05738304
  0.00003475 -0.00001552  0.00000597 -0.00000264  0.00000600 -0.00000692  0.00000989 -0.00001403  0.00002475
  0.00015436 -0.00006900  0.00002654 -0.00001173  0.00002654 -0.00002969  0.00004048 -0.00006349  0.00013285
  0.00065389 -0.00029309  0.00011303 -0.00005007  0.00011402 -0.00013649  0.00020593 -0.00026125  0.00035177
  0.00268553 -0.00120738  0.00046415 -0.00020509  0.00046217 -0.00049472  0.00062327 -0.00113623  0.00290064
  0.01045835 -0.00474246  0.00183497 -0.00081388  0.00185998 -0.00230413  0.00364539 -0.00422112  0.00405900
  0.03674609 -0.01689752  0.00651572 -0.00287994  0.00648451 -0.00676356  0.00808717 -0.01635721  0.04658422
  0.10837156 -0.05148271  0.02010398 -0.00893773  0.02052515 -0.02611624  0.04276521 -0.04758213  0.03866986
  0.24527293 -0.12205693  0.04766335 -0.02111464  0.04758608 -0.04769303  0.05218587 -0.12773855  0.42106784
  0.37599294 -0.19973766  0.08012436 -0.03586494  0.08332284 -0.11676172  0.21326296 -0.18255035 -0.14298833
  0.30959568 -0.12930607  0.04590106 -0.01968223  0.04038532  0.00693085 -0.14050493 -0.04177742  0.87810850
  0.09552890  0.22991913 -0.11939068  0.05730511 -0.14575570  0.09800759  0.06062379  0.73065635 -4.52174630
  0.00475666  0.54617805 -0.32245424  0.15066180 -0.34972659  0.64906955 -1.58679419  0.87401577  7.71458412
  0.00131510  0.33272610 -0.15111213  0.07131701 -0.14838145 -0.43848655  2.64257474 -3.77928550 -7.28846561
 -0.00052642  0.04238885  0.45564418 -0.34298692  1.31127956 -1.36782059 -1.16687801  5.21303846  4.97046879
  0.00020142 -0.00069625  0.57924948 -0.28180874 -0.47667365  2.03610691 -1.15279830 -4.78572262 -2.99993670
 -0.00011188  0.00085687  0.16902382  0.27330386 -0.92805688 -0.63539734  2.57244462  3.51718283  1.63084138
  0.00004506 -0.00026690 -0.00110669  0.54465322  0.22792529 -1.09966926 -2.54426830 -2.20073474 -0.84101019
 -0.00001442  0.00008053  0.00258489  0.37616526  0.61189303  1.13323492  1.25470994  0.84809776  0.28875656
  3
   -113.9397    -19.5146     -2.3417
*  d-type ANO's, max 8 functions can be used
   13    8
901.285391 377.304594 162.801541 69.4371914 31.5557514
14.5294686 6.69166287 3.03807343 1.29801277 0.51264782
0.17962134 0.07184853 0.02873941
  0.00109682 -0.00033348  0.00038363 -0.00055714  0.00076185 -0.00033798  0.00049320 -0.00115705
  0.00401812 -0.00121075  0.00121682 -0.00094811  0.00176545 -0.00637957  0.01194523 -0.00052978
  0.02311851 -0.00707209  0.00801790 -0.01105478  0.01558878 -0.01158987  0.01997979 -0.02305093
  0.08771943 -0.02694760  0.02828443 -0.02798387  0.04593752 -0.11147109  0.21162353 -0.04274704
  0.22872175 -0.07149787  0.08126980 -0.11209341  0.16246474 -0.13375043  0.21180840 -0.20725743
  0.39025579 -0.11721695  0.11870585 -0.10503537  0.17405826 -0.48046194  0.72234303  0.12536802
  0.36962950 -0.08944890  0.11668250 -0.24071606  0.18242213  0.81160628 -2.43378408  0.40855792
  0.13393261  0.14527891 -0.25110593  0.70795468 -1.38947963  0.27734453  2.76530042 -0.81483567
  0.01055494  0.41597713 -0.58272918  0.24376134  1.37680976 -1.36511887 -2.02290767  0.95866878
  0.00141071  0.43699630  0.18540220 -1.01632877 -0.24305355  1.65851172  1.18898630 -1.06111816
  0.00012828  0.23586129  0.61048354  0.31329476 -0.80357762 -1.52166016 -0.53395016  1.50228565
  0.00016387  0.03161456  0.19775150  0.49757274  0.82700455  0.80298481 -0.08623144 -2.01801319
 -0.00003217  0.00880461  0.03806124  0.07663392  0.08745183  0.17151474  0.41237805  1.53505562
  2
    -12.2635     -0.4305
*  f-type ANO's, max 6 functions can be used
    6    6
8.128343 3.251337 1.300535 0.520214 0.208085 0.083234
  0.01032780 -0.07358133  0.19573820 -0.17537574  0.07108826 -1.38954440
  0.17088729  0.43199434 -0.96172069  1.18212770  0.32447312  1.08665321
  0.52649771  0.54791519  0.49372141 -1.63733524 -0.75144429 -0.63623102
  0.40401993 -0.63331294  0.59075118  1.37569345  1.20560233  0.46061248
  0.13035514 -0.37157268 -0.81758381 -0.52524066 -1.61799693 -0.32701333
  0.01406239 -0.07147297 -0.13514445 -0.36378648  1.35049405  0.17530290
  0
*  g-type ANO's, max 4 functions can be used
    4    4
4.325892 1.730357 0.692142 0.276856
  0.07433073 -0.25170498  0.64364038 -1.08634586
  0.61594256 -0.69210685 -0.11650351  1.33320243
  0.42490046  0.71057861 -0.74040990 -1.18984082
  0.09947925  0.36575206  0.99172956  0.73218550
  0
*  h-type ANO's, max 2 functions can be used
    2   2
2.1629 0.8651
  0.68633069 -0.94541133
  0.45438758  1.07628264
  0
************************************************************************
/Pd.ano-rcc.Roos.21s18p13d6f4g2h.10s9p9d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Pd Palladium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (10/14).  CASPT2 Correlation of 4p         *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Pd  1S(d10s0)  0.000  CASPT2   1/5                      *
*              Pd  3D(d9s1)   0.000  CASPT2   1/5                      *
*              Pd+ 2D(d9s0)   0.000  CASPT2   1/5                      *
*              Pd- 2S(d10s1)  0.000  CASPT2   1/5                      *
*              Pd  1S(d10s0)  0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p9d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Pd,1S) 3D(d9s1)   IP       EA             *
* MB: 5s4p2d         -5041.93684754   1.077   7.762  -0.232(+)         *
* DZP:6s5p3d1f       -5042.35372082   0.904   8.489   0.067	       *
* TZP:7s6p4d2f1g     -5042.50211840   0.865   8.450   0.321	       *
* QZP:8s7p5d3f2g     -5042.54246345   0.874   8.460   0.401	       *
* large:10s9p9d6f4g  -5042.55924161   0.867   8.474   0.461	       *
* Primitive:         -5042.55942579   0.867   8.474   0.461	       *
* Expt.(J-averaged) Expt:*	      0.875   8.502   0.562	       *
* (+) only 4d,5s,5p active                                             *
* Polarizability: 26.14(CASSCF),  26.53(CASPT2/FFPT)                   *
* Orbital energies from d9s1                                           *
************************************************************************
Options
OrbitalEnergies
EndOptions
   46.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
25334367.1 3578951.86 726332.644 181170.386 52448.7218
17003.8928 6024.25525 2287.00833 915.293159 382.217078
164.389362 69.9129300 31.6460666 14.5425026 6.69823863
3.00561105 1.28640317 0.50011603 0.16996704 0.04801057
0.01920423
  0.00023411 -0.00007905  0.00003422 -0.00001413  0.00000279 -0.00000337  0.00001030 -0.00001455  0.00001925  -0.00003584
  0.00068301 -0.00023097  0.00010000 -0.00004129  0.00000816 -0.00000985  0.00003004 -0.00004224  0.00005633  -0.00010774
  0.00192949 -0.00065396  0.00028323 -0.00011699  0.00002313 -0.00002793  0.00008544 -0.00012135  0.00015913  -0.00028646
  0.00494226 -0.00168374  0.00072972 -0.00030125  0.00005953 -0.00007188  0.00021823 -0.00030352  0.00041245  -0.00083996
  0.01226185 -0.00421054  0.00182704 -0.00075541  0.00014950 -0.00018041  0.00055603 -0.00080541  0.00102222  -0.00160674
  0.03005989 -0.01050519  0.00456890 -0.00188547  0.00037222 -0.00044969  0.00134942 -0.00181540  0.00260498  -0.00622249
  0.07308829 -0.02630488  0.01149222 -0.00476468  0.00094461 -0.00113918  0.00356449 -0.00537220  0.00638801  -0.00692550
  0.16762160 -0.06460869  0.02849472 -0.01176994  0.00232017 -0.00280544  0.00825762 -0.01046906  0.01651787  -0.04888304
  0.31812075 -0.14061680  0.06335541 -0.02649069  0.00527013 -0.00634950  0.02036909 -0.03265308  0.03515737  -0.00931671
  0.38026019 -0.22527267  0.10619470 -0.04420468  0.00868372 -0.01052602  0.02920896 -0.02991705  0.06530205  -0.29665348
  0.17615827 -0.09918848  0.04940643 -0.02209867  0.00460827 -0.00545842  0.02484200 -0.06710426  0.02090634   0.43356416
  0.00902035  0.46200115 -0.31932662  0.14794106 -0.03030469  0.03627450 -0.13337758  0.28223800 -0.19896134  -0.92968161
  0.00250022  0.59489730 -0.61377394  0.29312808 -0.05793337  0.07133999 -0.16619429  0.02252656 -0.57456237   4.98516677
 -0.00186706  0.11667142  0.15311547 -0.07195762  0.01106719 -0.01637119 -0.07926529  0.65548591  0.40821258 -10.91690069
  0.00112553  0.00680334  0.91059389 -0.84864780  0.19922397 -0.23613479  1.03973069 -3.18426101  3.03410222  12.76034723
 -0.00063854 -0.00244745  0.25295581 -0.16222843  0.01737036 -0.05149225 -0.17684832  4.03540430 -6.89844009  -9.77207891
  0.00031031  0.00122073 -0.00431862  1.00435331 -0.28962776  0.47527513 -2.12272592 -1.28076136  7.49823559   5.67350762
 -0.00012797 -0.00061871  0.00426403  0.36100396 -0.25081058  0.12101837  1.92829347 -1.84875493 -5.58028274  -2.76971401
  0.00004943  0.00023622 -0.00123446 -0.00804031  0.35740079 -0.43213342  0.50000462  2.82021008  3.40810535   1.25289053
 -0.00002127 -0.00010339  0.00052644  0.00623785  0.34052116 -1.43489412 -1.73970743 -2.40379709 -2.04869188  -0.61964387
  0.00000820  0.00003995 -0.00020231 -0.00237866  0.54861153  1.70109800  1.01655323  1.12578168  0.87858328   0.25056580
  5
   -899.1807   -134.4991    -25.6848     -3.9918     -0.2387
*  p-type ANO's, max 9 functions can be used
   18   9
722403.950 105149.876 23007.4386 6505.29955 2214.90691
859.197703 365.553859 166.168424 79.0263174 38.7316401
18.9008763 9.29594738 4.62479714 2.10154947 0.93723320
0.37833009 0.15133203 0.06053281
  0.00003495 -0.00001572  0.00000611 -0.00000446  0.00000672 -0.00000796  0.00000990 -0.00001348  0.00002575
  0.00015347 -0.00006910  0.00002685 -0.00001961  0.00002933 -0.00003340  0.00004042 -0.00006113  0.00013086
  0.00064383 -0.00029067  0.00011324 -0.00008264  0.00012561 -0.00015610  0.00020027 -0.00024157  0.00038686
  0.00262493 -0.00118878  0.00046176 -0.00033758  0.00050026 -0.00053551  0.00061744 -0.00109479  0.00270498
  0.01018571 -0.00465193  0.00181837 -0.00132685  0.00203548 -0.00264821  0.00350058 -0.00378549  0.00487781
  0.03583081 -0.01659342  0.00646512 -0.00473624  0.00698919 -0.00719417  0.00802192 -0.01587556  0.04268302
  0.10623312 -0.05080089  0.02004152 -0.01466309  0.02273045 -0.03064491  0.04152678 -0.04277777  0.05201843
  0.24240597 -0.12143485  0.04792379 -0.03532834  0.05198759 -0.05044491  0.05341680 -0.12740613  0.38374511
  0.37554768 -0.20080769  0.08139262 -0.05984065  0.09552515 -0.14541333  0.21079591 -0.16218141 -0.00377999
  0.31342232 -0.13370358  0.04826808 -0.03495722  0.03806463  0.04207230 -0.14304979 -0.07690669  0.59327978
  0.09825621  0.22693291 -0.11994673  0.10584291 -0.16993783  0.07262091  0.02802650  0.82887477 -4.17775869
  0.00495506  0.54913489 -0.32960168  0.24653683 -0.41235320  0.88245809 -1.57023966  0.54320820  7.47037414
  0.00132237  0.33288454 -0.14952638  0.11452591 -0.01213498 -1.01915063  3.00058515 -3.29643338 -7.19015226
 -0.00054842  0.04217568  0.46545386 -0.70779708  1.45903277 -0.79841640 -2.15654244  4.82090883  4.91534074
  0.00019680 -0.00047551  0.57434362 -0.18575429 -1.09858007  2.14183786  0.08728811 -4.62734704 -2.95775069
 -0.00011483  0.00085810  0.16651008  0.63654763 -0.55281185 -1.55755004  1.71412976  3.66368530  1.64956137
  0.00004489 -0.00024400 -0.00063839  0.41797449  0.67117716 -0.14263392 -2.36455669 -2.52815481 -0.89564361
 -0.00001490  0.00007994  0.00283386  0.13303315  0.36843570  0.87085912  1.41926980  1.06413144  0.32155290
  3
   -120.4367    -20.9210     -2.5696
*  d-type ANO's, max 9 functions can be used
   13   9
915.293159 382.217078 164.389362 69.9129300 31.6460666
14.5425026 6.69823863 3.00561105 1.28640317 0.50011603
0.16996704 0.06798682 0.02719472
  0.00119408 -0.00037280  0.00041086 -0.00054606  0.00078777 -0.00046261  0.00069825 -0.00115221  0.00854310
  0.00441754 -0.00138654  0.00140145 -0.00133296  0.00238601 -0.00649423  0.01108756 -0.00267924 -0.00161220
  0.02522144 -0.00793985  0.00867744 -0.01118773  0.01667819 -0.01421675  0.02314095 -0.02465470  0.16864277
  0.09534213 -0.03041557  0.03166037 -0.03366749  0.05592751 -0.11594433  0.20279357 -0.07831075  0.22261366
  0.24372025 -0.07838260  0.08618564 -0.11208941  0.17081904 -0.15165754  0.22623689 -0.22067682  1.24784346
  0.40047130 -0.12466035  0.12438432 -0.11798054  0.19009681 -0.43367255  0.56505468  0.03834507 -3.02956193
  0.35526650 -0.07840441  0.09039108 -0.15441101  0.06204570  0.86278602 -2.14268388  0.73873237  3.11181523
  0.11367871  0.18142863 -0.29624171  0.66161511 -1.27381277  0.11935040  2.48838133 -1.27096453 -2.12180090
  0.00916120  0.42491050 -0.52674377  0.16489660  1.33435041 -1.21156208 -1.76764692  1.36044116  1.16525248
  0.00436727  0.41825086  0.23057158 -0.91758014 -0.22591518  1.52035061  0.89679622 -1.32879008 -0.59675286
  0.00132581  0.22364310  0.57974741  0.23440778 -0.77187803 -1.33507796 -0.15617052  1.67913148  0.38051837
  0.00041537  0.02948491  0.19846630  0.52063480  0.71493880  0.55337082 -0.53047601 -2.04957330 -0.28841497
  0.00001075  0.01173381  0.05695972  0.12658309  0.15963700  0.32230582  0.68507329  1.39639122  0.14014067
  2
    -13.3523     -0.4674
*  f-type ANO's, max 6 functions can be used
    6    6
8.160681 3.264273 1.305709 0.522283 0.208913 0.083565
  0.01478792 -0.06781732  0.16898122 -0.12225906  0.09585102 -1.39748751
  0.18655097  0.47720675 -0.96967929  1.08645014  0.32011088  1.15697864
  0.53205907  0.49407278  0.59557802 -1.56788714 -0.79403601 -0.70768378
  0.39151455 -0.65916524  0.47306067  1.32472459  1.28034639  0.51548849
  0.11989221 -0.33368904 -0.75614683 -0.45527050 -1.66955005 -0.36342873
  0.01490595 -0.07704193 -0.17730856 -0.43857603  1.32127009  0.18646621
  0
*  g-type ANO's, max 4 functions can be used
    4    4
4.269155 1.707662 0.683064 0.273226
  0.08461472 -0.29958605  0.73105699 -1.01584696
  0.62015203 -0.65360992 -0.27910357  1.32653997
  0.42325329  0.74123011 -0.57973379 -1.25886817
  0.08134657  0.32387260  0.93555012  0.82252017
  0
*  h-type ANO's, max 2 functions can be used
    2   2
2.1345 0.8538
  0.61699750 -0.99210015
  0.53013827  1.04110616
  0
************************************************************************
/Ag.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Ag Silver atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 4d,4d',5s,5p (11/14).  CASPT2 Correlation of 4p         *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s, remove 2 add 3, 0.4 scale factor                      *
*            2p, remove 2 add 4, 0.4 scale factor                      *
*            2d, remove 2 add 4, 0.4 scale factor                      *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Ag  2S(d10s1)  0.000  CASPT2   1/5                      *
*              Ag  2D(d9s2)   0.000  CASPT2   1/5                      *
*              Ag+ 1S(d10s0)  0.000  CASPT2   1/5                      *
*              Ag- 1S(d10s2)  0.000  CASPT2   1/5                      *
*              Ag  2S(d10s1)  0.010  CASPT2   1/5                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d6f4g2h                            *
* Results(eV)                                                          *
* Contraction         CASPT2(Ag,2S)  2D(d9s2)  IP      EA              *
* MB: 5s4p2d         -5311.90048326   4.482   6.581  -0.043(+)         *
* DZP:6s5p3d1f       -5312.26745136   3.842   7.298   0.913	       *
* TZP:7s6p4d2f1g     -5312.41610651   3.821   7.628   1.134	       *
* QZP:8s7p5d3f2g     -5312.45039801   3.783   7.661   1.235	       *
* large:10s9p8d6f4g  -5312.46421360   3.761   7.676   1.282	       *
* Primitive:         -5312.46504966   3.761   7.675   1.147	       *
* Expt.(J-averaged) Expt:*	      3.971   7.576   1.302	       *
* (+) only 4d,5s,5p active                                             *
* Polarizability: 72.90(CASSCF)(only 5s active),  36.69(CASPT2/FFPT)   *
* Orbital energies from d10s1                                          *
************************************************************************
Options
OrbitalEnergies
EndOptions
   47.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
26432394.5 3777215.23 770956.210 192774.005 55850.6676
18103.5019 6409.46968 2430.90956 971.774045 405.345464
174.263049 74.0750601 33.5395120 15.4333122 7.13057532
3.20721794 1.38121938 0.54025268 0.18455348 0.05022576
0.02009030
  0.00024327 -0.00008247  0.00003590 -0.00001506  0.00000345 -0.00000449  0.00001122 -0.00001326  0.00002339  -0.00004161
  0.00069978 -0.00023758  0.00010344 -0.00004338  0.00000994 -0.00001293  0.00003227 -0.00003802  0.00006738  -0.00012251
  0.00196802 -0.00066968  0.00029166 -0.00012236  0.00002805 -0.00003650  0.00009136 -0.00010832  0.00019009  -0.00032969
  0.00501223 -0.00171443  0.00074720 -0.00031333  0.00007179 -0.00009328  0.00023223 -0.00027174  0.00048681  -0.00092986
  0.01236297 -0.00426269  0.00186006 -0.00078111  0.00017916 -0.00023341  0.00058741 -0.00070518  0.00121460  -0.00190433
  0.03009886 -0.01056140  0.00461940 -0.00193644  0.00044336 -0.00057492  0.00141975 -0.00162723  0.00300887  -0.00655711
  0.07269863 -0.02627018  0.01154155 -0.00485949  0.00111610 -0.00145797  0.00371083 -0.00457211  0.00758388  -0.00920248
  0.16609268 -0.06422099  0.02848416 -0.01195088  0.00273367 -0.00353301  0.00860787 -0.00951154  0.01860301  -0.04905800
  0.31573389 -0.13973938  0.06329679 -0.02686722  0.00618872 -0.00812100  0.02107593 -0.02707415  0.04244836  -0.02728987
  0.38078241 -0.22482370  0.10652951 -0.04503258  0.01028129 -0.01316038  0.03080434 -0.03015519  0.07104564  -0.28184198
  0.17988078 -0.10298823  0.05149998 -0.02328428  0.00555484 -0.00782495  0.02578611 -0.04822653  0.03871604   0.35040583
  0.00989658  0.45550883 -0.31635894  0.14865918 -0.03515862  0.04754714 -0.13803929  0.21766380 -0.27572802  -0.57279969
  0.00250560  0.59865417 -0.61947004  0.30088063 -0.06951918  0.08724471 -0.18329598  0.10167087 -0.56902707   4.38281743
 -0.00186532  0.12024077  0.14484955 -0.06929050  0.01324108 -0.00999366 -0.05495295  0.33031175  0.39183937 -10.42962837
  0.00102482  0.00711113  0.91531390 -0.86879229  0.23539132 -0.33341041  1.10351659 -2.20700125  3.37700574  12.65575332
 -0.00066882 -0.00240617  0.25514387 -0.15807058  0.02057234 -0.00601138 -0.37589634  2.54559895 -7.44416740  -9.93799694
  0.00042896  0.00100299 -0.00391311  1.01422701 -0.34336020  0.57839955 -1.96076010  0.08437921  7.70683341   5.80597720
 -0.00009526 -0.00069465  0.00432417  0.35439449 -0.28903254  0.16605902  2.06004274 -2.69598027 -5.24986400  -2.74198375
  0.00006521  0.00020978 -0.00117864 -0.00856018  0.40055932 -1.00932597  0.16688745  3.22185336  2.82006922   1.14697686
 -0.00016093  0.00009651  0.00036057  0.00818942  0.72875608 -0.42150098 -1.77167680 -2.83857806 -1.57826250  -0.53039179
  0.00013257 -0.00013411 -0.00007253 -0.00349795  0.11052600  1.25549415  1.32479873  1.51687333  0.71393042   0.22015124
  5
   -941.9914   -141.8740    -27.3655     -4.2717     -0.2380
*  p-type ANO's, max 9 functions can be used
   18   9
808951.845 117533.550 25567.6973 7171.53526 2423.57706
934.649140 395.880027 179.362744 85.0962790 41.6447133
20.3380365 10.0109845 4.98857747 2.27373513 1.01456283
0.40945662 0.16378265 0.06551304
  0.00003471 -0.00001572  0.00000622 -0.00000268  0.00000602 -0.00000688  0.00001053 -0.00001399  0.00002566
  0.00015050 -0.00006823  0.00002697 -0.00001160  0.00002607 -0.00002924  0.00004298 -0.00006055  0.00012985
  0.00062444 -0.00028385  0.00011246 -0.00004847  0.00010898 -0.00012756  0.00020553 -0.00025546  0.00036894
  0.00252444 -0.00115123  0.00045485 -0.00019538  0.00043957 -0.00047924  0.00065555 -0.00101425  0.00267530
  0.00975485 -0.00448499  0.00178275 -0.00076969  0.00173070 -0.00207677  0.00351714 -0.00412602  0.00437528
  0.03436734 -0.01601944  0.00634853 -0.00272749  0.00614731 -0.00658854  0.00857265 -0.01422994  0.04254390
  0.10263466 -0.04935994  0.01980102 -0.00857370  0.01933162 -0.02369599  0.04166468 -0.04790223  0.04442554
  0.23705538 -0.11941105  0.04793930 -0.02064391  0.04679158 -0.04910816  0.05943378 -0.11145099  0.39231921
  0.37371280 -0.20088771  0.08279289 -0.03617792  0.08181636 -0.10754386  0.21228685 -0.21474334 -0.03454044
  0.31987612 -0.14138767  0.05262144 -0.02175524  0.04820465 -0.01797315 -0.10499018  0.01251729  0.74110375
  0.10395488  0.21580592 -0.11719799  0.05539381 -0.15063411  0.14115730 -0.02177973  0.55696504 -4.43242543
  0.00566387  0.55014883 -0.33674124  0.15491869 -0.33653674  0.53469682 -1.46281577  1.22012940  7.68039520
  0.00132767  0.34083162 -0.15842470  0.06403552 -0.13772414 -0.28140443  2.38550161 -4.17983864 -7.23898289
 -0.00056624  0.04434435  0.47058296 -0.33672497  1.21674477 -1.36745755 -0.72218611  5.45936400  4.80062628
  0.00019693 -0.00046516  0.57942405 -0.26538541 -0.38787020  1.74857324 -1.59151673 -4.80015420 -2.75819497
 -0.00011618  0.00088055  0.16042538  0.28666479 -0.88658932 -0.16952725  2.79461245  3.40056375  1.43793112
  0.00004663 -0.00026799 -0.00210119  0.46647651  0.06090749 -1.46581995 -2.52070222 -2.05442858 -0.72049432
 -0.00001491  0.00008048  0.00255917  0.44795604  0.71333677  1.22940708  1.14722563  0.75610634  0.23949775
  3
   -127.0998    -22.3728     -2.7445
*  p-type ANO's, max 8 functions can be used
   13   8
971.774045 405.345464 174.263049 74.0750601 33.5395120
15.4333122 7.13057532 3.20721794 1.38121938 0.54025268
0.18455348 0.07382139 0.02952855
  0.00119000 -0.00040171  0.00049600 -0.00067861  0.00069122 -0.00039796  0.00072971 -0.00118263
  0.00438716 -0.00149522  0.00163807 -0.00160122  0.00323854 -0.00749489  0.00979578 -0.00269240
  0.02511333 -0.00855382  0.01044568 -0.01392248  0.01564740 -0.01388633  0.02256038 -0.02526826
  0.09528003 -0.03297480  0.03764962 -0.04128244  0.06807566 -0.13205708  0.18416366 -0.08108741
  0.24414601 -0.08499246  0.10475062 -0.14158809  0.16380082 -0.15031877  0.22142753 -0.22752479
  0.40123136 -0.13571855  0.14546657 -0.13582676  0.23676313 -0.48244864  0.47642008  0.05950178
  0.35308679 -0.08189981  0.10429892 -0.16023589 -0.17011746  1.16187880 -1.98290428  0.73819993
  0.11221944  0.19807889 -0.41383399  0.96736484 -1.02013755 -0.45015235  2.45095271 -1.32173003
  0.01172402  0.44598946 -0.53420234 -0.36530172  1.51137184 -0.66184854 -1.87776363  1.43550794
  0.00702064  0.41771091  0.45550877 -0.75937808 -0.79661112  1.22289224  1.06509239 -1.38255459
  0.00217947  0.18403466  0.55297867  0.66240579 -0.31264707 -1.36411201 -0.33628083  1.69406770
  0.00028023  0.00516437  0.04119334  0.25639381  0.75964436  0.79292709 -0.43787209 -2.03919822
 -0.00002168  0.00605673  0.02412452  0.05929298  0.09046870  0.26836575  0.74779137  1.38792846
  2
    -14.4807     -0.5121
*  f-type ANO's, max 6 functions can be used
    6    6
8.857112 3.542845 0.566855 0.226742 0.090696 0.036278
  0.05587682 -0.17567160  0.08187778 -0.04339462  1.27135767 -0.20231482
 -0.44986178  0.91016852 -0.51668950 -0.08142392 -0.67775328  0.15684926
 -0.91260237 -0.26822471  0.99883434  0.39058301  0.10763213 -0.23971735
  0.19679579 -0.50653283 -1.29788356 -1.04769246 -0.04569512  0.78351871
 -0.17301120  0.06395163  0.14131942  1.18345260 -0.11476618 -1.47342454
  0.06173133 -0.03371976 -0.11804128  0.19532145  0.20000286  1.37494443
  0
*  g-type ANO's, max 4 functions can be used
    4    4
4.875135 1.950054 0.780021 0.312008
  0.08322980 -0.30092047  0.63886518 -1.07595154
  0.61618460 -0.67150101 -0.18732203  1.33555781
  0.43229951  0.77990966 -0.65384985 -1.19446058
  0.07334476  0.28191539  1.00793868  0.75000113
  0
*  h-type ANO's, max 2 functions can be used
    2   2
2.4375 0.9750
  0.62830780 -0.98497611
  0.51819221  1.04710336
  0
************************************************************************
/Cd.ano-rcc.Roos.21s19p13d6f4g2h.10s8p8d5f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Cd Cadmium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s,5p (2/4).  CASPT2 Correlation of 4d                  *
* Basic primitive: K. Faegri 20s16p11d                                 *
* Augmented: 1s,  0.4 scale factor			  	       *
*            3p,  0.4 scale factor			  	       *
*            2d,  0.4 scale factor			  	       *
*            6f, 4g CASPT2 optimized                                   *
*            2h functions added with exp 1.25*g                        *
*                                                                      *
* Contraction:      State     Field  Method  Weight                    *
*              Cd  1S(s2p0)   0.000  CASPT2   1/4                      *
*              Cd  3P(s1p1)   0.000  CASPT2   1/4                      *
*              Cd+ 2S(s1p0)   0.000  CASPT2   1/4                      *
*              Cd  1S(s2p0)   0.010  CASPT2   1/4                      *
*                                                                      *
* Contraction range: 5s4p2d - 10s8p8d5f4g                              *
* Results(eV)                                                          *
* Contraction          CASPT2(Cd,2S)      3P      P 2S                 *
* MB: 5s4p2d            -5590.30965588   3.326   8.160                 *
* DZP:6s5p3d1f          -5590.59577472   3.721   8.607                 *
* TZP:7s6p4d2f1g        -5590.65853768   3.789   8.782                 *
* QZP:8s7p5d3f2g        -5590.67475870   3.776   8.807                 *
* large:10s8p8d6f4g     -5590.67999080   3.770   8.819                 *
* Primitive:            -5590.68028517   3.778   8.846                 *
* Expt.(J-averaged)   			 3.874   8.993                 *
* Polarizability: 57.37(CASSCF),  46.89(CASPT2) Others:49.7+-1.6       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   48.00   5
*  s-type ANO's, max 10 functions can be used
   21   10
27563063.3 4023923.89 831028.280 209117.070 60794.2054
19739.6940 6994.00924 2653.33413 1060.81572 442.593459
190.585656 81.1318646 36.8534197 17.0183020 7.90105891
3.59848804 1.57017494 0.62925059 0.22361714 0.08944686
0.03577874
  0.00025203 -0.00008577  0.00003752 -0.00001589  0.00000407 -0.00000730  0.00001079 -0.00001473  0.00002340  -0.00004295
  0.00070778 -0.00024121  0.00010553 -0.00004469  0.00001145 -0.00002054  0.00003033 -0.00004122  0.00006570  -0.00012437
  0.00197705 -0.00067535  0.00029557 -0.00012520  0.00003209 -0.00005756  0.00008504 -0.00011682  0.00018480  -0.00032716
  0.00499125 -0.00171365  0.00075051 -0.00031776  0.00008143 -0.00014610  0.00021559 -0.00028956  0.00046537  -0.00094233
  0.01220977 -0.00422611  0.00185309 -0.00078567  0.00020142 -0.00036124  0.00053439 -0.00074966  0.00116966  -0.00179547
  0.02944651 -0.01036621  0.00455616 -0.00192863  0.00049416 -0.00088694  0.00130650 -0.00169400  0.00278847  -0.00674181
  0.07051102 -0.02555770  0.01128190 -0.00479589  0.00123030 -0.00220569  0.00327177 -0.00480059  0.00728679  -0.00757747
  0.16053338 -0.06207576  0.02765856 -0.01172057  0.00300295 -0.00539454  0.00792387 -0.00964236  0.01658083  -0.05164741
  0.30760117 -0.13554401  0.06162248 -0.02640986  0.00678631 -0.01216380  0.01813554 -0.02859687  0.04171601  -0.01142319
  0.38206303 -0.22186857  0.10538233 -0.04502311  0.01154382 -0.02079784  0.03032305 -0.03012825  0.06006369  -0.31396239
  0.19308464 -0.11908531  0.05989756 -0.02711829  0.00706148 -0.01256211  0.01996200 -0.05947090  0.06367445   0.42108965
  0.01335631  0.42137574 -0.29014473  0.13771907 -0.03607067  0.06496562 -0.10113908  0.23516857 -0.29827316  -0.88473279
  0.00215472  0.61555856 -0.62631179  0.30755544 -0.08056275  0.14884544 -0.21707989  0.07180403 -0.38437644   5.11163139
 -0.00174999  0.14196017  0.07406280 -0.02899778  0.00635022 -0.02146948  0.02879083  0.49982826 -0.23764930 -11.36864237
  0.00111298  0.00683915  0.91796893 -0.85922944  0.25515310 -0.47088037  0.77132841 -2.60074401  4.45208027  13.48505960
 -0.00066605 -0.00201725  0.29757390 -0.25086537  0.06457750 -0.16062787  0.21919208  2.97845397 -8.65164166 -10.50230493
  0.00034199  0.00110629 -0.00408073  1.00250711 -0.39927908  1.18039500 -2.66944814 -0.07635180  8.88843820   6.18130218
 -0.00015471 -0.00063956  0.00567657  0.41270898 -0.31210466 -0.15262761  2.86917188 -3.11845140 -6.55367422  -3.11390653
  0.00007563  0.00031218 -0.00218277 -0.01285749  0.27158689 -1.43661332 -0.26467454  4.86425230  4.67037261   1.67202665
 -0.00003851 -0.00016199  0.00110719  0.01042088  0.73646069  0.18629623 -1.99250356 -4.45321243 -3.08530527  -0.92882129
  0.00001145  0.00004794 -0.00032361 -0.00281706  0.21905824  0.94884000  1.55966849  1.90698921  1.10916024   0.29702919
  5
     -986.0920 -149.6724    -29.2991     -4.7426     -0.2809
*  p-type ANO's, max 9 functions can be used
   19    8
914994.370 132787.711 28725.0465 7990.89292 2678.94666
1026.57029 432.700620 195.351086 92.4471168 45.1795981
22.1047361 10.8855916 5.43069145 2.48455863 1.11712599
0.45575952 0.18230380 0.07292152 0.02916860
  0.00003415 -0.00001557  0.00000626 -0.00000134  0.00000339 -0.00000478  0.00000623 -0.00001558
  0.00014598 -0.00006662  0.00002676 -0.00000573  0.00001453 -0.00002061  0.00002609 -0.00006136
  0.00059823 -0.00027370  0.00011020 -0.00002362  0.00005964 -0.00008338  0.00011251 -0.00030394
  0.00239519 -0.00109946  0.00044149 -0.00009449  0.00024025 -0.00034465  0.00041754 -0.00086845
  0.00920949 -0.00426057  0.00172103 -0.00036922  0.00092977 -0.00128693  0.00180674 -0.00527576
  0.03249362 -0.01523653  0.00613641 -0.00131344  0.00334731 -0.00484041  0.00569492 -0.01070084
  0.09787366 -0.04729822  0.01927963 -0.00414228  0.01041466 -0.01432439  0.02072941 -0.06365835
  0.22951604 -0.11613114  0.04737841 -0.01013776  0.02626340 -0.03624777  0.05245230 -0.04556759
  0.37027905 -0.19983936  0.08368002 -0.01804492  0.04565139 -0.05782958  0.11424601 -0.32482337
  0.32834806 -0.15156191  0.05824584 -0.01225963  0.03343710 -0.05357039  0.04216801  0.26138690
  0.11256543  0.19726260 -0.11019146  0.02428066 -0.06830800  0.12210570 -0.11202049 -0.45105514
  0.00698855  0.54888392 -0.34145776  0.07811641 -0.19321922  0.21173599 -0.66001699  3.36402376
  0.00131843  0.35560468 -0.17520260  0.03653761 -0.13462615  0.31498805  0.06500803 -6.22451302
 -0.00058087  0.04877608  0.46365097 -0.12951832  0.49483992 -1.24722268  2.49681212  5.97856909
  0.00020122 -0.00049384  0.58770151 -0.17902835  0.44272056  0.30318821 -3.82445280 -3.92198491
 -0.00012528  0.00101396  0.16395162 -0.00496121 -0.79324115  1.55316563  2.92437748  1.92697434
  0.00005825 -0.00035976 -0.00377261  0.35279661 -0.62342547 -1.66069567 -1.21387849 -0.70738200
 -0.00002762  0.00016514  0.00450614  0.53370392  0.49522009  0.16506020 -0.18646025  0.03145911
  0.00000871 -0.00005173 -0.00134373  0.25088069  0.41009087  0.61073290  0.46800216  0.12551002
  3
   -134.1545    -24.0614     -3.1173
*  d-type ANO's, max 8 functions can be used
   13    8
1060.81572 442.593459 190.585656 81.1318646 36.8534197
17.0183020 7.90105891 3.59848804 1.57017494 0.62925059
0.22361714 0.08944685 0.03577874
  0.00112961 -0.00038195  0.00049521 -0.00059231  0.00074055 -0.00053771  0.00013320 -0.00033857
  0.00411185 -0.00140161  0.00173199 -0.00152277  0.00206267 -0.00491066 -0.01187023 -0.00765789
  0.02372246 -0.00809460  0.01046851 -0.01216538  0.01540001 -0.01389703 -0.00685585 -0.01233971
  0.09073334 -0.03143745  0.03977027 -0.03929610  0.05247699 -0.09501081 -0.19793413 -0.14421743
  0.23647754 -0.08263868  0.10844777 -0.12830789  0.16728191 -0.16585063 -0.12596355 -0.16674494
  0.39880750 -0.13550167  0.16137504 -0.12952544  0.14595987 -0.32242208 -0.69783379 -0.32567369
  0.36195009 -0.08708663  0.08165498 -0.09864070  0.03579634  0.51843384  2.14397092  1.53759045
  0.11813018  0.19246875 -0.38626964  0.71000582 -1.08028735  0.63900533 -2.31431422 -2.12051225
  0.00657323  0.45595010 -0.55624381 -0.05850101  1.19222446 -1.70714476  1.42397233  1.91782441
  0.00083067  0.42322611  0.47335082 -0.92007216 -0.21071329  1.82309699 -0.45367799 -1.55644971
 -0.00032719  0.15990757  0.56901406  0.64336612 -0.83896953 -1.44163955 -0.36206452  1.63024067
  0.00017545 -0.00109498  0.01781505  0.36373131  0.92582358  0.59918370  1.04031575 -1.83865126
 -0.00006157  0.00445263  0.02528073  0.08905607  0.15567122  0.30062087 -0.96493133  1.24177350
  2
     -15.843     -0.7205
*  f-type ANO's, max 5 functions can be used
    6    5
8.802300 3.520920 0.563347 0.225338 0.090135 0.036054
  0.03816491 -0.10705161  0.02667537 -0.11838675  1.29310345
 -0.47887546  0.86090849 -0.47149649 -0.02517274 -0.77122142
 -0.91070910 -0.33824019  0.99596341  0.37195009  0.20353562
  0.23907610 -0.47814683 -1.38336604 -1.12236816 -0.26108487
 -0.16919988  0.08257799  0.23839618  1.55814103  0.22794974
  0.06207494 -0.03423662 -0.12609689 -0.23329450 -0.05888348
  0
*  g-type ANO's, max 5 functions can be used
    4    4
4.299747 0.687959 0.275183 0.110073
  0.27085788 -0.85603097  0.46159827 -0.06490695
  0.99914592  0.10814097 -0.77953590  0.21915845
 -0.16072960  0.52922387  1.23183427 -0.75598839
  0.10027534 -0.09493843 -0.15659483  1.25960285
  0
*  h-type ANO's, max 2 functions can be used
    2   2
0.8599 0.3439
  1.01243310 -0.58282573
 -0.02447528  1.16795016
  0
************************************************************************
/In.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* In Indium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 4d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              In(2P,s2p)  0.000  CASPT2  1/4                          *
*              In(4P,sp2)  0.000  CASPT2  1/4                          *
*              In+(1S,s2)  0.000  CASPT2  1/4                          *
*              In(2P,s2p)  0.005  CASPT2  1/4                          *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(In,2P)     IP     4P                    *
* MB: 5s4p2d          -5877.0910712513  4.959  3.316                   *
* DZP:6s5p3d1f        -5877.4493217384  5.266  4.113                   *
* TZP:7s6p4d2f1g      -5877.5391036640  5.529  4.368                   *
* QZP:8s7p5d3f2g      -5877.5630429544  5.603  4.396                   *
* large:10s9p8d5f2g   -5877.5699512296  5.620  4.410                   *
* Primitive:          -5877.5722713806  5.634  4.404                   *
* Expt.                                 5.602  4.350                   *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 2P J=1/2     0.000	     IP(2P,J=1/2 to 1S, J=0): 4.24 (4.17)      *
*    J=3/2     0.261(0.274)  EA(3P,J=0 to 4S, J=3/2): 0.32 (0.3?)      *
*               	     Expt data within parenthesis	       *
*                                                                      *
* The In dimer 3Pi_u state: CASPT2 results with 5s,5p active           *
*(6/8) with and without counterpoise correction (CP).  Contraction:    *
*10s9p8d5f2g 4d correlated at the CASPT2 level, no level shift,        *
* Focktype=G1. The D_0 include spin-orbit coupling (-0.279 eV).        *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)     3.119       3.123       2.959       2.970                 *
* D_0(eV)    1.033       1.018       1.151       0.829       0.77      *
* omega_e    107         107         122         121                   *
************************************************************************
Options
OrbitalEnergies
EndOptions
   49.00   4
*  s-type ANO's, max 10 functions can be used
   22    10
29246626.8 4349050.46 907295.897 229517.227 66902.3133
21746.7260 7707.10357 2923.64754 1168.83930 487.777829
210.391754 89.7406260 40.8927632 18.9437760 8.83300541
4.07300477 1.80091017 0.74002614 0.27282881 0.08236298
0.03294519 0.01317808
  0.00025791 -0.00008811  0.00003873 -0.00001663  0.00000474 -0.00000873  0.00001177 -0.00001478  0.00002402 -0.00001914
  0.00070881 -0.00024250  0.00010661 -0.00004577  0.00001304 -0.00002402  0.00003238 -0.00004045  0.00006571 -0.00005420
  0.00196773 -0.00067478  0.00029677 -0.00012744  0.00003631 -0.00006688  0.00009019 -0.00011396  0.00018536 -0.00014216
  0.00492631 -0.00169763  0.00074714 -0.00032072  0.00009133 -0.00016833  0.00022682 -0.00028006  0.00045424 -0.00040289
  0.01195384 -0.00415325  0.00183005 -0.00078655  0.00022427 -0.00041278  0.00055712 -0.00071929  0.00117366 -0.00077541
  0.02855978 -0.01008470  0.00445395 -0.00191170  0.00054389 -0.00100380  0.00135110 -0.00160860  0.00259484 -0.00280618
  0.06779673 -0.02464161  0.01092894 -0.00470885  0.00134488 -0.00247142  0.00334200 -0.00452186  0.00743506 -0.00330283
  0.15385252 -0.05944599  0.02660430 -0.01143258  0.00324827 -0.00601043  0.00807606 -0.00899232  0.01434854 -0.02102418
  0.29760869 -0.13037089  0.05947485 -0.02582409  0.00740082 -0.01356983  0.01842078 -0.02686600  0.04476047 -0.00616750
  0.38264475 -0.21775466  0.10360803 -0.04489884  0.01272247 -0.02371829  0.03174414 -0.02882071  0.04432177 -0.12763210
  0.20935323 -0.13725469  0.06932726 -0.03152467  0.00931914 -0.01660084  0.02342690 -0.06089502  0.10855336  0.15848752
  0.01850834  0.37803016 -0.25738309  0.12350877 -0.03659484  0.06645008 -0.09374091  0.21162917 -0.38263679 -0.35953242
  0.00166318  0.63244031 -0.62852434  0.31258208 -0.08945422  0.17447632 -0.23756925  0.07668781 -0.08230257  2.07364441
 -0.00149321  0.17141469 -0.01263320  0.02007281 -0.01175133  0.00045357  0.00461524  0.54059769 -1.06251472 -4.32659410
  0.00099605  0.00709172  0.91076010 -0.83463731  0.28470456 -0.52801497  0.79529103 -2.53100367  5.76087520  4.58998920
 -0.00062213 -0.00120174  0.35331605 -0.36871591  0.09807440 -0.27737282  0.35525035  2.68093591 -9.89789087 -2.84557945
  0.00032421  0.00072716 -0.00227702  0.98432373 -0.40303103  1.43828972 -3.01108605  0.25366548  9.58610103  0.90535909
 -0.00014422 -0.00047450  0.00669072  0.47762685 -0.45956999 -0.24332182  3.37865895 -3.13915036 -6.53822362  0.30546656
  0.00006003  0.00019452 -0.00222986 -0.00622446  0.49036398 -1.56038750 -1.08257917  3.94035655  3.68085969 -1.01325469
 -0.00002948 -0.00010205  0.00113930  0.00903910  0.84703509  0.75796627 -1.41526557 -3.96932681 -2.22684737  2.33294360
  0.00001745  0.00005893 -0.00065382 -0.00505169 -0.06388988  0.50726387  1.79981906  2.71920342  1.13211718 -3.70906041
 -0.00000545 -0.00001851  0.00020501  0.00160368  0.03764275 -0.02999921 -0.28717150 -0.48728256 -0.08654550  2.50329470
  5
  -1031.3960   -157.7925    -31.3809     -5.3041     -0.3966
*  p-type ANO's, max 9 functions can be used
   19   9
1193833.48 173045.589 37088.0119 10163.4813 3355.69619
1270.34787 530.647407 238.127140 112.272655 54.8418672
27.1304599 13.3148243 6.63680875 3.08681956 1.44141655
0.62992186 0.15532528 0.04785412 0.01914164
  0.00002981 -0.00001367  0.00000560 -0.00000123  0.00000264 -0.00000406  0.00000575 -0.00000574  0.00001208
  0.00012372 -0.00005681  0.00002325 -0.00000510  0.00001086 -0.00001699  0.00002457 -0.00002303  0.00004242
  0.00049349 -0.00022708  0.00009310 -0.00002052  0.00004449 -0.00006701  0.00009171 -0.00009977  0.00024335
  0.00193242 -0.00089241  0.00036525 -0.00007976  0.00016760 -0.00027008  0.00040626 -0.00034094  0.00045343
  0.00734465 -0.00341294  0.00140311 -0.00031063  0.00068175 -0.00099844  0.00130899 -0.00158431  0.00447196
  0.02601059 -0.01224263  0.00502482 -0.00109390  0.00227542 -0.00375400  0.00581679 -0.00448753  0.00403721
  0.08032087 -0.03877587  0.01606788 -0.00357148  0.00790146 -0.01136090  0.01448806 -0.01886313  0.05782451
  0.19795730 -0.09987199  0.04149720 -0.00901147  0.01851482 -0.03145654  0.05052728 -0.03530337  0.01209612
  0.34776656 -0.18634512  0.07909758 -0.01780596  0.04049172 -0.05479939  0.06296398 -0.10495352  0.39657226
  0.35646680 -0.18469139  0.07596901 -0.01579868  0.02830377 -0.06502228  0.13534870 -0.02699726 -0.39704887
  0.15528253  0.10379093 -0.06501276  0.01296499 -0.01553912  0.07675646 -0.22571532 -0.00785436  0.98342930
  0.01701180  0.51176795 -0.31343292  0.07744827 -0.19496747  0.20279099 -0.13534158  0.74261945 -4.28469758
  0.00096177  0.43872139 -0.27014649  0.05331965 -0.07835856  0.36102053 -0.89230187 -0.32295005  7.09975697
 -0.00033103  0.08336157  0.34617140 -0.08453966  0.12965921 -0.84086052  3.03581022 -1.69037893 -6.64616539
  0.00007479 -0.00046576  0.62379647 -0.22228801  0.81100204 -0.54555346 -3.23954288  2.83844866  4.27223770
 -0.00006193  0.00137601  0.24898373 -0.00295315 -0.82483757  1.63593519  1.42202869 -2.07439690 -1.76216466
  0.00001185 -0.00022990  0.00937333  0.61218486 -0.71065702 -1.28148742  0.09443629  1.43817287  0.61509271
 -0.00000660  0.00012276 -0.00202255  0.49504485  0.95524696  0.51580575 -1.02602739 -1.84185991 -0.48827287
  0.00000272 -0.00005038  0.00074729  0.00849781  0.03737631  0.29663553  1.09533729  1.38899670  0.28592910
  4
   -141.4956    -25.8908     -3.5810     -0.2006
*  d-type ANO's, max 8 functions can be used
   13    8
1168.83930 487.777829 210.391754 89.7406260 40.8927632
18.9437760 8.83300541 4.07300477 1.80091017 0.74002614
0.27282881 0.10913152 0.04365261
  0.00104537 -0.00037239  0.00042852 -0.00043814  0.00070530 -0.00068459  0.00012887 -0.00004096
  0.00375564 -0.00134300  0.00146511 -0.00127992  0.00155847 -0.00305928  0.00529429  0.01411668
  0.02184210 -0.00784775  0.00900356 -0.00907570  0.01430201 -0.01513176  0.00652619  0.01019235
  0.08436507 -0.03069389  0.03434125 -0.03184496  0.04369414 -0.06861772  0.09189186  0.24400104
  0.22489440 -0.08284870  0.09648551 -0.09834859  0.15794919 -0.17794235  0.09880658  0.20162567
  0.39215536 -0.14055380  0.14906988 -0.12603578  0.13749201 -0.22620818  0.36872417  0.74472891
  0.37177704 -0.10035191  0.08792400 -0.07900675  0.11691310  0.15474555 -0.74590947 -2.67193849
  0.13089576  0.18035591 -0.32601550  0.45143457 -1.00807777  1.10592276  0.00794628  3.28070812
  0.00907980  0.46231468 -0.53408937  0.29321042  0.68873198 -1.83709989  1.02291525 -2.55028597
  0.00070884  0.42704375  0.36030846 -0.87659435  0.51662444  1.38686620 -1.59181724  1.60936336
 -0.00026979  0.14737580  0.57221369  0.13317745 -1.18264904 -0.40366119  1.96916383 -1.07161659
  0.00013889 -0.00106253  0.15306141  0.67059129  0.57420845 -0.63116260 -2.05481052  0.74608727
 -0.00004907  0.00360959  0.04722970  0.16751281  0.40933762  0.88547045  1.23541572 -0.33509459
  2
    -17.3377     -1.0082
*  f-type ANO's, max 5 functions can be used
    5    5
2.568277 1.027310 0.410924 0.164369 0.065747
  0.49012676 -0.75589062  0.85460200 -0.65454730  0.18610835
  0.50065865  0.21470214 -1.15161472  1.37361142 -0.51927634
  0.19536384  0.66426558  0.34682279 -1.63575660  0.99957134
 -0.00099666  0.14287890  0.58997173  1.03737391 -1.52798458
  0.00560668  0.02239308  0.08634058  0.18328144  1.40121310
  0
*  g-type ANO's, max 3 functions can be used
    3    3
2.851342 0.954500 0.381800
  0.48991187 -0.81305503  0.65935935
  0.63969271  0.41914695 -1.17706157
  0.07274733  0.54169300  1.12902156
  0
************************************************************************
/Sn.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Sn Tin atom                                                          *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Sn(3P,s2p2)   0.000  CASPT2  1/8                        *
*              Sn(1D,s2p2)   0.000  CASPT2  1/8                        *
*              Sn+(2P,s2p1)  0.000  CASPT2  1/8                        *
*              Sn-(4S,s2p3)  0.000  CASPT2  1/8                        *
*              Sn(GS)        0.010  CASPT2  1/2                        *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(Sn,3P)      IP     EA     1D            *
* MB: 5s4p2d           -6172.4538913314   6.977  0.146  0.932	       *
* DZP:6s5p3d1f         -6172.8112706362   7.226  1.025	0.906	       *
* TZP:7s6p4d2f1g       -6172.9236227124   7.312  1.351	0.777	       *
* QZP:8s7p5d4f2g       -6172.9507968942   7.372  1.438	0.686	       *
* large:10s9p8d5f2g    -6172.9641341242   7.386  1.460	0.660	       *
* Primitive:           -6172.9643609333   7.386  1.460	0.660          *
* Expt.(J-averaged)                       7.387  1.397  0.762          *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 3P J=0       0.000	     IP(3P,J=0 to 2P, J=1/2): 7.37 (7.34)      *
*    J=1       0.179(0.210)  EA(3P,J=0 to 4S, J=3/2): 1.10 (1.11)      *
*    J=2       0.378(0.425)  					       *
* 1D J=2       1.059(1.067)					       *
* 1S J=0       2.266	     Expt data within parenthesis	       *
*                                                                      *
* The Sn dimer 3Sigma_g- state: CASPT2 results with 5s,5p              *
* active (8/8) with and without counterpoise correction (CP).          *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
* The D_0 includes spin-orbit coupling (-0.49 eV).                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.807      2.808	    2.733	2.738 	               *
* D_0(eV)   1.448      1.426        1.754       1.703        1.90      *
* w_e(cm-1) 182        181          191	        190 	               *
************************************************************************
Options
OrbitalEnergies
EndOptions
   50.00   4
*  s-type ANO's, max 10 functions can be used
   22   10
30478431.6 4625993.26 976417.834 248618.795 72736.2434
23688.1235 8402.61916 3188.63522 1274.98676 532.192307
229.810408 98.2017082 44.8412729 20.8208529 9.74349605
4.53424229 2.02629829 0.84940458 0.32027879 0.10083040
0.04033216 0.01613286
  0.00026705 -0.00009159  0.00004045 -0.00001761  0.00000527 -0.00000881  0.00001238 -0.00001410  0.00002471 -0.00001628
  0.00071657 -0.00024610  0.00010871 -0.00004732  0.00001416 -0.00002368  0.00003326 -0.00003774  0.00006580 -0.00004378
  0.00197671 -0.00068050  0.00030071 -0.00013093  0.00003920 -0.00006553  0.00009202 -0.00010530  0.00018548 -0.00012097
  0.00490564 -0.00169691  0.00075037 -0.00032661  0.00009774 -0.00016348  0.00022959 -0.00025833  0.00044562 -0.00030271
  0.01181000 -0.00411913  0.00182365 -0.00079468  0.00023807 -0.00039779  0.00055854 -0.00064928  0.00116575 -0.00073317
  0.02795950 -0.00990560  0.00439556 -0.00191320  0.00057207 -0.00095790  0.00134580 -0.00147513  0.00245815 -0.00178037
  0.06580018 -0.02399014  0.01068948 -0.00466906  0.00140088 -0.00233785  0.00328203 -0.00395155  0.00739275 -0.00430474
  0.14866853 -0.05746567  0.02583177 -0.01125804  0.00336258 -0.00564233  0.00793481 -0.00828909  0.01288395 -0.01056037
  0.28935885 -0.12628460  0.05782214 -0.02544376  0.00765837 -0.01275899  0.01791762 -0.02284971  0.04548992 -0.02362280
  0.38205848 -0.21407622  0.10208857 -0.04487602  0.01337794 -0.02258566  0.03186410 -0.02909884  0.03526909 -0.04320850
  0.22254427 -0.15039124  0.07616977 -0.03491841  0.01077719 -0.01760720  0.02472106 -0.04879694  0.13214417 -0.03400758
  0.02348928  0.34255445 -0.23168260  0.11251445 -0.03502112  0.05788768 -0.08220904  0.15501818 -0.41768423  0.13024408
  0.00116135  0.64258385 -0.62698767  0.31598510 -0.09546134  0.16766831 -0.24658824  0.13988254  0.05851122  0.39947624
 -0.00119845  0.19702277 -0.08014233  0.05865564 -0.02393534  0.02388215 -0.00933317  0.35459251 -1.36828415 -0.16846516
  0.00084561  0.00771614  0.89787907 -0.81412590  0.29153670 -0.49676403  0.73674060 -1.79652459  5.94602627 -2.27418917
 -0.00055567 -0.00049979  0.39977856 -0.45905262  0.14221745 -0.31851610  0.54178217  1.17917876 -9.48812472  4.94671363
  0.00029815  0.00040131  0.00015134  0.96530205 -0.42483876  1.30278125 -3.09850247  2.08599423  8.47251796 -5.56530514
 -0.00013639 -0.00033796  0.00753004  0.53105185 -0.51144809  0.04386162  3.09075092 -4.57126404 -4.98958970  4.61424377
  0.00005800  0.00013688 -0.00255977 -0.00448766  0.50791577 -1.72216521 -0.52829776  4.60494814  1.96173833 -3.59407805
 -0.00002749 -0.00008605  0.00150253  0.00758948  0.81672123  0.68538687 -1.83211773 -3.76961287  0.06152196  4.02896853
  0.00001606  0.00004227 -0.00075156 -0.00503740 -0.01693324  0.59744736  1.80138253  1.95812192 -1.42001377 -4.55874321
 -0.00000493 -0.00001350  0.00023832  0.00153938  0.03123539 -0.00263888 -0.14635271 -0.01162628  1.21159139  2.52774329
  5
  -1077.8331   -166.1590    -33.5339     -5.8795     -0.5080
*  p-type ANO's, max 9 functions can be used
   19   9
1224643.53 177456.003 37958.6836 10372.4236 3414.51095
1289.09077 537.195567 240.599182 113.302609 55.3080046
27.3028315 13.4581595 6.74330142 3.13136544 1.46412063
0.65369320 0.18811129 0.06053112 0.02421245
  0.00003177 -0.00001466  0.00000611 -0.00000143  0.00000246 -0.00000378  0.00000437 -0.00000759  0.00001291
  0.00013147 -0.00006075  0.00002529 -0.00000592  0.00001012 -0.00001563  0.00001852 -0.00003116  0.00004699
  0.00052308 -0.00024223  0.00010104 -0.00002373  0.00004106 -0.00006251  0.00007019 -0.00012712  0.00024938
  0.00204420 -0.00095001  0.00039556 -0.00009233  0.00015658 -0.00024439  0.00030118 -0.00048092  0.00055495
  0.00775481 -0.00362793  0.00151788 -0.00035753  0.00062364 -0.00093965  0.00101220 -0.00193736  0.00443624
  0.02741763 -0.01299461  0.00542624 -0.00126430  0.00212984 -0.00335530  0.00426364 -0.00654979  0.00572759
  0.08434912 -0.04105159  0.01731991 -0.00409254  0.00717789 -0.01073963  0.01124769 -0.02244413  0.05654314
  0.20596738 -0.10482588  0.04433219 -0.01031917  0.01723896 -0.02749634  0.03631199 -0.05331988  0.02813586
  0.35477330 -0.19203742  0.08310431 -0.01983856  0.03550615 -0.05193998  0.04894302 -0.11352785  0.37346833
  0.35051023 -0.17865151  0.07401676 -0.01664662  0.02521611 -0.04646500  0.08577895 -0.07915707 -0.33303090
  0.14357678  0.12972805 -0.08002940  0.01815160 -0.02362344  0.05697102 -0.14949975  0.12689828  0.76811868
  0.01372445  0.52683157 -0.33465563  0.08707648 -0.16767970  0.22207866 -0.11496842  0.64693981 -4.01285485
  0.00109667  0.41426999 -0.24721522  0.05302267 -0.07412076  0.22137174 -0.57524941  0.09489215  7.00378612
 -0.00046156  0.07213720  0.39880420 -0.11238428  0.18052800 -0.61741942  1.78032792 -2.88363052 -6.81785643
  0.00013610 -0.00097433  0.61347649 -0.23143876  0.61886861 -0.66091570 -1.22658259  4.37491393  4.63461305
 -0.00008501  0.00129194  0.20828714  0.00764026 -0.63409795  1.58083323 -0.37331186 -3.09699256 -2.08123531
  0.00002167 -0.00028528  0.00721463  0.59335601 -0.72606315 -0.75643329  1.42316143  1.67382246  0.74588776
 -0.00001084  0.00013401 -0.00073534  0.48822348  0.67856035 -0.47984496 -2.01258811 -1.32199007 -0.45130241
  0.00000431 -0.00005339  0.00026976  0.04358747  0.37537087  0.92648080  1.37971244  0.69423143  0.20268635
  4
   -149.0442    -27.7788     -4.0461     -0.2671
*  d-type ANO's, max 8 functions can be used
   13    8
1274.98676 532.192307 229.810408 98.2017082 44.8412729
20.8208529 9.74349605 4.53424229 2.02629829 0.84940458
0.32027879 0.12811152 0.05124461
  0.00098382 -0.00036631  0.00028691 -0.00047016  0.00052566 -0.00078903  0.00049506 -0.00010487
  0.00349760 -0.00130366  0.00098931 -0.00148719  0.00118213 -0.00171558  0.00440002  0.01462657
  0.02043399 -0.00767166  0.00600228 -0.00977082  0.01062396 -0.01597919  0.01261798  0.00924301
  0.07955559 -0.03018937  0.02329747 -0.03625842  0.03307408 -0.04933955  0.08716382  0.25201244
  0.21606892 -0.08324239  0.06596556 -0.10860647  0.11943442 -0.18452764  0.16828742  0.21624602
  0.38664911 -0.14509210  0.10827076 -0.15897807  0.12164098 -0.14945991  0.31325983  0.78799343
  0.37871047 -0.11097176  0.07128503 -0.09455446  0.10450711 -0.09344185 -0.47084320 -2.79717011
  0.14095710  0.17191102 -0.20033293  0.43383681 -0.69247945  1.27372457 -0.72927882  3.39583984
  0.01124745  0.46867856 -0.39855860  0.50130595  0.14636900 -1.50260368  1.92921000 -2.58375290
  0.00060297  0.42854350  0.08613249 -0.85966857  0.88301548  0.50732894 -2.23529811  1.55769189
 -0.00021944  0.13694515  0.54693738 -0.19831957 -1.04174331  0.72077899  2.14149826 -0.93714818
  0.00010806 -0.00068268  0.38061063  0.61964179  0.02456337 -1.43871590 -1.77710501  0.58125581
 -0.00003905  0.00324229  0.10561160  0.23467171  0.77287637  1.06850162  0.87916727 -0.23707307
  2
    -18.8897     -1.3110
*  f-type ANO's, max 5 functions can be used
    5    5
2.884249 1.153699 0.428330 0.171332 0.068530
  0.48721579 -0.53293469  0.82335546 -0.81900059  0.28364345
  0.51336987  0.01226406 -0.75255169  1.43368408 -0.65524125
  0.19167464  0.62430292 -0.29300388 -1.39693019  1.13801354
 -0.00566395  0.34018993  0.74826365  0.58859725 -1.62596614
  0.01075229  0.08175122  0.15070680  0.35140361  1.35576033
  0
*  g-type ANO's, max 3 functions can be used
    3    3
1.442123 0.535412 0.214164
  0.86295642 -0.71117014  0.48151690
  0.19631286  0.85869978 -1.18362744
  0.07990827  0.33949406  1.21685278
  0
************************************************************************
/Sb.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Sb Antimony atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Sb(4S,s2p3)   0.000  CASPT2  1/8                        *
*              Sb(2D,s2p3)   0.000  CASPT2  1/8                        *
*              Sb+(3P,s2p2)  0.000  CASPT2  1/8                        *
*              Sb-(3P,s2p4)  0.000  CASPT2  1/8                        *
*              Sb(GS)        0.010  CASPT2  1/2                        *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(Sb,4S)      IP     EA     2D            *
* MB: 5s4p2d            -6476.4988485542  8.885	-1.163  1.587          *
* DZP:6s5p3d1f          -6476.8787732444  9.070	-0.063  1.526          *
* TZP:7s6p4d2f1g        -6477.0063630305  9.160	 0.465  1.307          *
* QZP:8s7p5d4f2g        -6477.0422796168  9.215	 0.650  1.213          *
* large:10s9p8d5f2g     -6477.0568304162  9.221	 0.725  1.185          *
* Primitive:            -6477.0571653921  9.221	 0.726  1.185          *
* Expt.(J-averaged)     	          9.155  0.864  1.155          *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 4S J=3/2     0.000         IP(4S, J=3/2 to 3P, J=0): 8.69(8.64)      *
* 2D J=3/2     1.141(1.055)  EA(4S, J=3/2 to 3P, J=2): 1.09(1.05)      *
*    J=5/2     1.255(1.222)  					       *
* 2P J=1/2     2.308         					       *
*    J=3/2     2.464         Expt data within parenthesis	       *
*                                                                      *
* The Sb dimer 1Sigma_g+ state: CASPT2 results with 5s,5p              *
* active (8/8) with and without counterpoise correction (CP).          *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
* The D_0 includes no spin-orbit coupling.                             *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.542      2.543        2.493      2.497          -        *
* D_0(eV)   2.1536     2.138        2.907      2.858         3.07      *
* w_e(cm-1) 253        253          266        265            -        *
************************************************************************
Options
OrbitalEnergies
EndOptions
   51.00   4
*  s-type ANO's, max 10 functions can be used
   22   10
31912527.4 4923608.24 1048962.80 268441.989 78744.8335
25675.1302 9110.44492 3456.88157 1381.89467 576.700062
249.145913 106.608726 48.7373776 22.6659456 10.6388170
4.98564312 2.24740870 0.95704483 0.36626076 0.11935129
0.04774052 0.01909620
  0.00027571 -0.00009493  0.00004211 -0.00001856  0.00000590 -0.00000889  0.00001194 -0.00001555  0.00001978 -0.00002540
  0.00072510 -0.00024999  0.00011093 -0.00004888  0.00001554 -0.00002341  0.00003145 -0.00004086  0.00005156 -0.00006654
  0.00198952 -0.00068757  0.00030520 -0.00013452  0.00004278 -0.00006442  0.00008651 -0.00011304  0.00014496 -0.00018512
  0.00489973 -0.00170131  0.00075570 -0.00033300  0.00010584 -0.00015949  0.00021436 -0.00027693  0.00034385 -0.00044861
  0.01171377 -0.00410134  0.00182392 -0.00080455  0.00025598 -0.00038529  0.00051698 -0.00068272  0.00090129 -0.00113021
  0.02750491 -0.00977818  0.00435842 -0.00192065  0.00061007 -0.00092032  0.00123885 -0.00157290  0.00185251 -0.00250228
  0.06421658 -0.02348866  0.01051218 -0.00464746  0.00148072 -0.00222574  0.00298093 -0.00403356  0.00567062 -0.00684927
  0.14443375 -0.05588815  0.02522875 -0.01113331  0.00353293 -0.00534178  0.00721286 -0.00887016  0.00937402 -0.01362217
  0.28236293 -0.12292969  0.05648963 -0.02515280  0.00803771 -0.01205896  0.01610765 -0.02270900  0.03509401 -0.04025867
  0.38096982 -0.21083879  0.10078850 -0.04486875  0.01421733 -0.02163568  0.02946143 -0.03334011  0.02407018 -0.04623695
  0.23362558 -0.16037203  0.08139914 -0.03761957  0.01227993 -0.01806840  0.02349800 -0.04527549  0.11053068 -0.10182033
  0.02824629  0.31311048 -0.21100493  0.10358198 -0.03422354  0.05074392 -0.06657043  0.13044731 -0.32538765  0.31001114
  0.00068817  0.64860547 -0.62378171  0.31820274 -0.10234901  0.16219735 -0.23342928  0.20973432  0.09769080  0.22206607
 -0.00089570  0.21919381 -0.13374563  0.08964509 -0.03536219  0.03792664 -0.01769929  0.25903907 -1.23025782  0.74164251
  0.00067842  0.00860451  0.88309083 -0.79616804  0.30197064 -0.46058183  0.62176212 -1.52144971  4.69824478 -5.03225826
 -0.00047333  0.00010754  0.43800718 -0.53010631  0.18312278 -0.36807724  0.64705345  0.41100637 -6.92795124  9.00490487
  0.00026195  0.00008757  0.00330871  0.94752680 -0.44813584  1.23690905 -2.83747535  3.25161691  5.43666369 -9.18921052
 -0.00012144 -0.00021671  0.00831060  0.57136118 -0.56556818  0.18609936  2.37442226 -5.48486700 -2.26499539  6.84045761
  0.00005218  0.00009113 -0.00299581 -0.00147804  0.53706400 -1.76928741  0.30000021  4.82622454 -0.27316689 -4.56507150
 -0.00002542 -0.00004848  0.00148820  0.00905902  0.80836420  0.60395477 -2.33579486 -3.22358236  2.31746532  4.03322754
  0.00001411  0.00002636 -0.00081515 -0.00512382 -0.00834551  0.65142812  1.79028998  1.13206597 -3.49422178 -3.78150115
 -0.00000431 -0.00000815  0.00025007  0.00159202  0.02704855  0.04803700  0.02825877  0.33269402  2.12182862  1.84347654
  5
  -1125.4185   -174.7796    -35.7635     -6.4733     -0.6194
*  p-type ANO's, max 9 functions can be used
   19   9
1053669.13 152505.104 32700.3236 8984.32678 2975.28502
1128.57143 471.848465 211.586711 99.5794035 48.3836757
23.3501417 11.5179271 5.74031715 2.67308060 1.20581165
0.46845448 0.18117255 0.06434872 0.02573948
  0.00003915 -0.00001817  0.00000770 -0.00000200  0.00000277 -0.00000454  0.00000619 -0.00000780  0.00001383
  0.00016477 -0.00007659  0.00003244 -0.00000841  0.00001167 -0.00001921  0.00002610 -0.00003138  0.00005568
  0.00066610 -0.00031050  0.00013176 -0.00003421  0.00004742 -0.00007733  0.00010590 -0.00014170  0.00025188
  0.00263819 -0.00123382  0.00052266 -0.00013540  0.00018809 -0.00031161  0.00042129 -0.00046550  0.00082235
  0.01006161 -0.00474718  0.00202117 -0.00052537  0.00072776 -0.00117909  0.00162381 -0.00232684  0.00416207
  0.03533797 -0.01690290  0.00718551 -0.00186140  0.00258773 -0.00431090  0.00581101 -0.00599843  0.01056634
  0.10581509 -0.05228551  0.02248128 -0.00585577  0.00810706 -0.01307669  0.01812070 -0.02730332  0.04927570
  0.24472972 -0.12673728  0.05466666 -0.01418046  0.01974335 -0.03317502  0.04455262 -0.04118799  0.07267258
  0.38110032 -0.21084503  0.09324553 -0.02445198  0.03383832 -0.05369068  0.07649760 -0.13907933  0.25841047
  0.31388951 -0.13178253  0.05095170 -0.01272700  0.01812476 -0.03490687  0.04062901  0.05626244 -0.13195055
  0.09337650  0.26348585 -0.15690953  0.04214383 -0.06011961  0.11504513 -0.16256573 -0.00689595 -0.04470875
  0.00292123  0.57015409 -0.39034747  0.11081397 -0.15417314  0.22974642 -0.36144970  1.07616337 -2.37686198
  0.00148061  0.28719550 -0.08318828  0.01196572 -0.03563784  0.13658631 -0.06822462 -1.44374654  5.55550531
 -0.00074516  0.02899560  0.57972475 -0.19836886  0.38356780 -1.00932477  1.87785488 -0.36574211 -6.10102739
  0.00024887  0.00066717  0.52939984 -0.22161199  0.23358301  0.27797800 -2.34449017  2.25181079  4.41254833
 -0.00012484  0.00014651  0.07861496  0.16232015 -0.69791198  1.30124633  0.90037455 -2.96837634 -2.65677630
  0.00005735 -0.00004449 -0.00487839  0.63469395 -0.39717955 -1.16153469  0.73879541  2.85055949  1.64963706
 -0.00002544  0.00001042  0.00247393  0.35876918  0.61245295 -0.23473721 -1.67181545 -2.26145930 -0.96697406
  0.00000899 -0.00000402 -0.00080856  0.02486832  0.44853596  0.83223491  1.18166703  1.13624734  0.41111232
  4
   -156.8077    -29.7368     -4.5338     -0.3346
*  d-type ANO's, max 8 functions can be used
   13    8
1381.89467 576.700062 249.145913 106.608726 48.7373776
22.6659456 10.6388170 4.98564312 2.24740870 0.95704483
0.36626076 0.14650430 0.05860172
  0.00093547 -0.00036202  0.00023670 -0.00048062  0.00055795 -0.00076330  0.00050797 -0.00017115
  0.00330031 -0.00127645  0.00081763 -0.00150650  0.00118719 -0.00157281  0.00418252  0.01453840
  0.01933372 -0.00754329  0.00493068 -0.00994213  0.01120157 -0.01536990  0.01264675  0.00779254
  0.07581089 -0.02986437  0.01936217 -0.03711562  0.03429930 -0.04671018  0.08430721  0.24933957
  0.20921361 -0.08381844  0.05540924 -0.11322452  0.12877564 -0.18172327  0.17342325  0.21449382
  0.38220331 -0.14936661  0.09470262 -0.17066213  0.13207748 -0.14859451  0.31415638  0.82156490
  0.38381211 -0.11975846  0.06786832 -0.10813710  0.11948464 -0.09261615 -0.45121193 -2.88014836
  0.14884956  0.16634085 -0.15600277  0.44412246 -0.75750122  1.26982540 -0.78486511  3.51930837
  0.01303870  0.47577967 -0.35884927  0.56224580  0.18034700 -1.55921758  2.00683878 -2.70240691
  0.00050210  0.42861687 -0.00211238 -0.90188741  0.94210723  0.63157515 -2.29508677  1.63136719
 -0.00018429  0.12652182  0.55985287 -0.23839013 -1.21045379  0.58010067  2.16101368 -0.95971389
  0.00008383 -0.00096942  0.43910112  0.64506218  0.27052982 -1.37459414 -1.80587505  0.58496777
 -0.00003132  0.00286293  0.08276846  0.16777115  0.63960515  1.12511262  0.93533176 -0.24202322
  2
    -20.4976     -1.6149
*  f-type ANO's, max 5 functions can be used
    5    5
3.220455 1.288182 0.448690 0.179476 0.071790
  0.48544779 -0.42843418  0.85196950 -0.82978686  0.27738319
  0.52291478 -0.07557934 -0.72293756  1.36325673 -0.58905538
  0.18847587  0.63437386 -0.39322168 -1.32838528  1.02916084
 -0.00784976  0.38880683  0.77954835  0.63979944 -1.55390486
  0.01326798  0.06951585  0.08711604  0.31514867  1.36708510
  0
*  g-type ANO's, max 3 functions can be used
    3    3
1.610228  0.560862 0.224345
  0.82535826 -0.69256112  0.47417000
  0.25864697  0.76741622 -1.17689674
  0.08559514  0.39062983  1.19321228
  0
************************************************************************
/Te.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Te Tellurium atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Te(3P,s2p4)   0.000  CASPT2  1/8                        *
*              Te(1D,s2p4)   0.000  CASPT2  1/8                        *
*              Te+(4S,s2p3)  0.000  CASPT2  1/8                        *
*              Te-(2P,s2p5)  0.000  CASPT2  1/8                        *
*              Te(GS)        0.010  CASPT2  1/2                        *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(Te,3P)      IP     EA     1D            *
* MB: 5s4p2d           -6789.2360142733   8.340  0.120  1.151          *
* DZP:6s5p3d1f         -6789.6407558276   8.197  1.288  1.111          *
* TZP:7s6p4d2f1g       -6789.7831830700   8.505  1.684  0.943          *
* QZP:8s7p5d4f2g       -6789.8318060577   8.590  1.846  0.906          *
* large:10s9p8d5f2g    -6789.8509814905   8.618  1.910  0.895          *
* Primitive:           -6789.8514439360   8.618  1.911  0.894          *
* Expt.(J-averaged)                       8.75   2.027  1.048	       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 3P J=2       0.000         IP(3P,J=2 to 4S, J=3/2): 8.80 (9.01)      *
*    J=1       0.537(0.589)  EA(3P,J=0 to 2P, J=3/2): 1.82 (1.97)      *
*    J=0       0.600(0.584)  					       *
* 1D J=2       1.309(1.309)  					       *
* 1S J=0       3.206(2.876)  Expt data within parenthesis	       *
*               	        				       *
* The Te dimer 3Sigma_g- state: CASPT2 results with 5s,5p              *
* active (8/8) with and without counterpoise correction (CP).          *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
* The D_0 includes spin-orbit coupling (-0.45 eV).                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.600   	2.600       2.543      2.554         2.557     *
* D_0(eV)   1.676       1.664       2.734      2.669         2.64      *
* w_e(cm-1) 236         236         267        241           247       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   52.00   4
*  s-type ANO's, max 10 functions can be used
   22   10
32552587.7 5132412.41 1107734.54 285674.816 84195.5033
27528.8933 9783.77347 3715.47018 1485.80871 620.156424
268.049789 114.856758 52.5581665 24.4790210 11.5224993
5.43065876 2.46703030 1.06494646 0.41183415 0.13779757
0.05511903 0.02204761
  0.00028944 -0.00010004  0.00004457 -0.00001988  0.00000663 -0.00000915  0.00001027 -0.00001649  0.00001131  -0.00003415
  0.00074179 -0.00025674  0.00011442 -0.00005103  0.00001701 -0.00002393  0.00002385 -0.00004841  0.00002170  -0.00008915
  0.00202290 -0.00070185  0.00031288 -0.00013958  0.00004654 -0.00006321  0.00007827 -0.00010094  0.00009743  -0.00023641
  0.00493683 -0.00172085  0.00076769 -0.00034240  0.00011411 -0.00016628  0.00012666 -0.00040558  0.00004834  -0.00061814
  0.01171473 -0.00411787  0.00183921 -0.00082111  0.00027392 -0.00034835  0.00059721 -0.00026328  0.00097298  -0.00131455
  0.02727149 -0.00973090  0.00435610 -0.00194315  0.00064719 -0.00104737  0.00011738 -0.00375821 -0.00147782  -0.00387300
  0.06314239 -0.02317750  0.01041745 -0.00466094  0.00155693 -0.00166626  0.00520343  0.00288630  0.01082534  -0.00646668
  0.14122370 -0.05474959  0.02481736 -0.01108709  0.00368935 -0.00713710 -0.00604837 -0.03773294 -0.02797929  -0.02631024
  0.27664197 -0.12032138  0.05549554 -0.02500188  0.00837574 -0.00680205  0.04042874  0.04561651  0.09503589  -0.02950617
  0.37941105 -0.20805675  0.09972747 -0.04495215  0.01493879 -0.04583269 -0.12234888 -0.39032367 -0.39585232  -0.17653150
  0.24240582 -0.16760220  0.08524801 -0.03975940  0.01359113  0.08647370  0.63278728  1.44744450  1.78200190   0.38378051
  0.03254723  0.28931567 -0.19479280  0.09668947 -0.03353647 -0.17025008 -1.31050241 -2.96030752 -3.69723281  -0.66336766
  0.00027105  0.65156430 -0.61988397  0.32012397 -0.10815458  0.38838081  1.16304983  3.55351141  3.77529215   1.22571295
 -0.00060769  0.23792786 -0.17624548  0.11480340 -0.04568596 -0.09561137 -0.87148829 -1.93166978 -2.80510098   0.91470289
  0.00051110  0.00964866  0.86831500 -0.78232425  0.31108433 -0.37177877  0.82998504 -0.18173129  2.67106021  -7.10226037
 -0.00038524  0.00061153  0.46940087 -0.58778123  0.21951869 -0.40564755  0.58237550 -0.59519130 -1.51299617  11.96514628
  0.00022040 -0.00018698  0.00661130  0.93356851 -0.46881077  1.14371514 -2.42120578  3.58516781 -1.58489027 -11.36788538
 -0.00010336 -0.00010077  0.00883225  0.60367382 -0.61700336  0.33629413  1.66718393 -4.65297132  4.09261744   7.55513409
  0.00004477  0.00004325 -0.00326899  0.00079464  0.57487328 -1.83619494  0.83608804  2.92202307 -4.75398719  -4.10579859
 -0.00002200 -0.00002091  0.00156235  0.00954054  0.79874533  0.60423212 -2.21188195 -0.34251551  5.14148551   2.47298234
  0.00001186  0.00001236 -0.00085935 -0.00511849 -0.00806679  0.60175004  1.05757541 -1.67009063 -4.53956353  -1.53582789
 -0.00000359 -0.00000377  0.00026043  0.00159069  0.02459629  0.14527517  0.54501870  1.45250555  1.90726724   0.50416427
  5
  -1174.1827   -183.6767    -38.0896     -7.1050     -0.7480
*  p-type ANO's, max 9 functions can be used
   19   9
1153009.83 166849.469 35647.6564 9735.44228 3203.63772
1208.77389 503.289807 224.976239 105.629106 51.2376754
24.7167970 12.1987614 6.08295897 2.83867220 1.28775299
0.48520319 0.19763749 0.07279719 0.02911888
  0.00003943 -0.00001841  0.00000792 -0.00000220  0.00000290 -0.00000495  0.00000644 -0.00000761  0.00001427
  0.00016421 -0.00007676  0.00003303 -0.00000918  0.00001210 -0.00002075  0.00002677 -0.00003022  0.00005708
  0.00065760 -0.00030827  0.00013290 -0.00003694  0.00004870 -0.00008258  0.00010834 -0.00013588  0.00025332
  0.00258496 -0.00121582  0.00052330 -0.00014533  0.00019167 -0.00033160  0.00042288 -0.00043790  0.00083467
  0.00981479 -0.00465657  0.00201425 -0.00056042  0.00073846 -0.00124194  0.00164934 -0.00221799  0.00412426
  0.03446482 -0.01657524  0.00715945 -0.00198907  0.00262415 -0.00457287  0.00578341 -0.00556763  0.01071314
  0.10365221 -0.05147180  0.02248516 -0.00626720  0.00825805 -0.01380834  0.01854689 -0.02624398  0.04896310
  0.24164605 -0.12574324  0.05511558 -0.01534429  0.02026073 -0.03570094  0.04465195 -0.03826377  0.07538971
  0.38045135 -0.21149741  0.09504509 -0.02663698  0.03514765 -0.05753637  0.08114139 -0.13762725  0.25930957
  0.31796818 -0.13659261  0.05410296 -0.01468617  0.01953142 -0.04036908  0.03751648  0.06126783 -0.12043881
  0.09633718  0.25904438 -0.15785689  0.04603411 -0.06186328  0.12820215 -0.15647549 -0.02411665 -0.08760003
  0.00310288  0.57254127 -0.39999264  0.12115208 -0.16210838  0.24511876 -0.40915253  1.08640145 -2.31139532
  0.00151495  0.28942586 -0.08365740  0.01417208 -0.03281135  0.15394350  0.02486991 -1.52735192  5.51042776
 -0.00077704  0.02921391  0.59285738 -0.22503614  0.40286996 -1.17511521  1.86582818 -0.11934947 -6.09867669
  0.00025748  0.00061293  0.52591638 -0.23287693  0.22107624  0.52622590 -2.55006470  1.92966928  4.38476304
 -0.00013094  0.00011824  0.07023946  0.22450681 -0.77199075  1.29922737  1.38746812 -2.90959444 -2.74863973
  0.00006641 -0.00005130 -0.00628864  0.61912367 -0.34915604 -1.50824627  0.22854795  3.10488164  1.86361571
 -0.00002890  0.00000776  0.00306671  0.32487774  0.74492121  0.15494775 -1.43453980 -2.55410823 -1.09645405
  0.00000987 -0.00000407 -0.00089982  0.02420555  0.33428238  0.64649399  1.17017022  1.32445209  0.46475533
  4
   -164.8059    -31.7812     -5.0564     -0.3615
*  d-type ANO's, max 8 functions can be used
   13    8
1485.80871 620.156424 268.049789 114.856758 52.5581665
24.4790210 11.5224993 5.43065876 2.46703030 1.06494646
0.41183415 0.16473366 0.06589346
  0.00090143 -0.00036089  0.00021075 -0.00046123  0.00057103 -0.00073550  0.00057787 -0.00024903
  0.00315628 -0.00126175  0.00072291 -0.00145193  0.00121288 -0.00137383  0.00378519  0.01463176
  0.01850300 -0.00746845  0.00435969 -0.00949040  0.01141024 -0.01465238  0.01357208  0.00623715
  0.07294392 -0.02970900  0.01720398 -0.03583793  0.03520746 -0.04282520  0.07963938  0.24866545
  0.20389818 -0.08455695  0.04984111 -0.11018240  0.13346077 -0.17543257  0.18528504  0.20796086
  0.37854904 -0.15336073  0.08743827 -0.17174761  0.14322826 -0.14186760  0.30267032  0.86855095
  0.38751860 -0.12711344  0.06723565 -0.11295985  0.12739663 -0.10351564 -0.37739896 -2.97405989
  0.15502021  0.16285538 -0.13358286  0.42043338 -0.77419370  1.24064359 -0.95430938  3.63089586
  0.01449193  0.48275329 -0.33735804  0.60080805  0.12436298 -1.51083144  2.19574406 -2.78742642
  0.00042543  0.42724321 -0.04669453 -0.88778440  1.05359827  0.59638302 -2.40059212  1.66171362
 -0.00016036  0.11722804  0.57075462 -0.31173745 -1.31876436  0.59832383  2.15714720 -0.94005505
  0.00006628 -0.00128642  0.46505435  0.68382359  0.39020613 -1.40524890 -1.76709349  0.55353262
 -0.00002592  0.00261829  0.06907768  0.14498986  0.55709830  1.18307256  0.92915450 -0.22723272
  2
    -22.1834     -1.9489
*  f-type ANO's, max 5 functions can be used
    5    5
3.595381 1.438153 0.412517 0.165007 0.066003
  0.47142747 -0.34615304  0.86831971 -0.83124098  0.17794248
  0.54470034 -0.13019060 -0.72332826  1.20481677 -0.32936368
  0.20479710  0.70538723 -0.44618247 -1.24196284  0.67270522
 -0.01688752  0.34371141  0.86337819  0.90214785 -1.30919456
  0.01951570  0.04013106 -0.03749185  0.09428580  1.39424082
  0
*  g-type ANO's, max 3 functions can be used
    3    3
1.797691 0.719076 0.287631
  0.68823044 -0.80418727  0.71258910
  0.30457108  0.49355421 -1.42974515
  0.24942622  0.59359206  1.10163583
  0
************************************************************************
/I.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* I Iodine atom                                                        *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              I(2P,s2p5)   0.000  CASPT2  1/6                         *
*              I+(3P,s2p4)  0.000  CASPT2  1/6                         *
*              I-(1S,s2p6)  0.000  CASPT2  1/6                         *
*              I(GS)        0.010  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(I,2P)      IP        EA                 *
* MB: 5s4p2d           -7110.8575954226  10.377   1.531 	       *
* DZP:6s5p3d1f         -7111.2914326200  10.169   2.728 	       *
* TZP:7s6p4d2f1g       -7111.4477721844  10.342   3.032 	       *
* QZP:8s7p5d4f2g       -7111.5054663387  10.431   3.158 	       *
* large:10s9p8d5f2g    -7111.5241835620  10.457   3.212 	       *
* Primitive:           -7111.5246568106  10.448   3.212 	       *
* Expt.(J-averaged)     	   	 10.522   3.373                *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2pn we obtain(largest basis set)*
* 2P J=3/2     0.000	     IP(2P, J=3/2 to 3P, J=2): 10.30(10.45)    *
*    J=1/2     0.863(0.942)  EA(2P, J=3/2 to 1S, J=0): 2.94(3.06)      *
*                            Expt data within parenthesis	       *
*                                                                      *
* The I dimer 1Sigma_g+ state: CASPT2 results with 5p                  *
* active (10/6) with and without counterpoise correction (CP).         *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
* The D_0 includes spin-orbit coupling (-0.58 eV).                     *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    2.724      2.725        2.657      2.662        2.666      *
* D_0(eV)   0.798      0.785        1.576      1.525        1.53       *
* w_e(cm-1) 199        199          218        217          215        *
************************************************************************
Options
OrbitalEnergies
EndOptions
   53.00   4
*  s-type ANO's, max 10 functions can be used
   22   10
34197758.5 5458858.97 1186554.75 307137.412 90681.6879
29665.7961 10541.5450 4001.16417 1599.03111 667.002937
288.234477 123.614796 56.5829476 26.3774552 12.4441726
5.89297206 2.69533250 1.17717452 0.45871729 0.15667348
0.06266939 0.02506775
  0.00029811 -0.00010344  0.00004628 -0.00002088  0.00000723 -0.00001007  0.00001539 -0.00001755  0.00002805 -0.00002443
  0.00075150 -0.00026112  0.00011685 -0.00005272  0.00001825 -0.00002542  0.00003887 -0.00004416  0.00007006 -0.00006146
  0.00204048 -0.00071070  0.00031815 -0.00014357  0.00004970 -0.00006923  0.00010578 -0.00012106  0.00019488 -0.00016857
  0.00494682 -0.00173095  0.00077540 -0.00034985  0.00012107 -0.00016872  0.00025812 -0.00029125  0.00045563 -0.00040526
  0.01166838 -0.00411742  0.00184666 -0.00083394  0.00028884 -0.00040207  0.00061371 -0.00071160  0.00117502 -0.00099254
  0.02696849 -0.00965731  0.00434110 -0.00195905  0.00067760 -0.00094532  0.00144932 -0.00160027  0.00238914 -0.00222216
  0.06199163 -0.02283201  0.01030438 -0.00466308  0.00161709 -0.00224802  0.00342224 -0.00409147  0.00715141 -0.00574052
  0.13798997 -0.05359047  0.02438817 -0.01102350  0.00380997 -0.00532767  0.00820424 -0.00869162  0.01174499 -0.01201689
  0.27096588 -0.11772152  0.05448735 -0.02482323  0.00863192 -0.01197552  0.01815882 -0.02286561  0.04358161 -0.03253145
  0.37776263 -0.20528199  0.09864537 -0.04499307  0.01553824 -0.02186754  0.03406799 -0.03249189  0.03133861 -0.04455611
  0.25120251 -0.17436829  0.08885264 -0.04181132  0.01478964 -0.02016180  0.02956209 -0.05215754  0.14378755 -0.07948983
  0.03716088  0.26618006 -0.17918349  0.08989165 -0.03234700  0.04410179 -0.06445761  0.12797796 -0.38709579  0.21116022
 -0.00014615  0.65324846 -0.61503156  0.32132281 -0.11298851  0.16542000 -0.27813496  0.19614847  0.08269805  0.32277230
 -0.00029864  0.25649876 -0.21605038  0.13879379 -0.05593799  0.06359009 -0.04631629  0.36646199 -1.60477258  0.44083000
  0.00032427  0.01092539  0.85216247 -0.76780953  0.31701591 -0.44181157  0.67901820 -1.71215073  6.24533157 -4.09641371
 -0.00028187  0.00110540  0.49924984 -0.64187717  0.25496299 -0.47408801  0.98335353  0.58857606 -9.57137636  7.64212474
  0.00016897 -0.00046791  0.01024878  0.91983700 -0.48556764  1.23445893 -3.74778958  3.21820295  8.31152832 -8.13058450
 -0.00007999  0.00002510  0.00923713  0.63354299 -0.66402434  0.44995503  3.41521932 -5.71436692 -4.60434688  6.35945878
  0.00003494 -0.00001017 -0.00348501  0.00299800  0.60845384 -2.15718179 -0.39239494  5.44709474  1.39364786 -4.57415988
 -0.00001723  0.00000638  0.00165176  0.00977927  0.78950698  0.92023136 -2.07961560 -4.23797962  0.82922685  4.41559421
  0.00000910 -0.00000207 -0.00089596 -0.00510836 -0.00760457  0.56819856  1.91068652  2.07723496 -2.24023661 -4.42581444
 -0.00000274  0.00000061  0.00026973  0.00158445  0.02326753 -0.00421253 -0.17403929 -0.01838085  1.62970835  2.33492747
  5
  -1224.1148   -192.8325    -40.4922     -7.7545     -0.8775
*  p-type ANO's, max 9 functions can be used
   19   9
1299065.81 187865.250 39958.5855 10832.1862 3536.36612
1325.48101 549.032522 244.486136 114.464314 55.4357363
26.8008008 13.2396634 6.62235173 3.09133726 1.41508599
0.53504738 0.22275475 0.08313935 0.03325574
  0.00003874 -0.00001818  0.00000794 -0.00000234  0.00000301 -0.00000508  0.00000673 -0.00000764  0.00001449
  0.00015929 -0.00007486  0.00003269 -0.00000961  0.00001239 -0.00002101  0.00002765 -0.00002992  0.00005724
  0.00063025 -0.00029702  0.00012995 -0.00003822  0.00004928 -0.00008268  0.00011056 -0.00013339  0.00025135
  0.00245323 -0.00116015  0.00050677 -0.00014898  0.00019214 -0.00032848  0.00042742 -0.00042163  0.00081602
  0.00926192 -0.00441644  0.00193887 -0.00057054  0.00073568 -0.00122414  0.00165710 -0.00215639  0.00404677
  0.03253482 -0.01572281  0.00689141 -0.00202706  0.00261517 -0.00450372  0.00581128 -0.00528175  0.01034508
  0.09862991 -0.04915236  0.02178950 -0.00642248  0.00828310 -0.01370604  0.01876785 -0.02580404  0.04855211
  0.23354179 -0.12190565  0.05421094 -0.01598517  0.02064171 -0.03593342  0.04589281 -0.03684940  0.07416747
  0.37694557 -0.21011708  0.09582850 -0.02838414  0.03667157 -0.05955188  0.08548552 -0.14116011  0.26762791
  0.32739915 -0.14852370  0.06101510 -0.01770794  0.02289824 -0.04563980  0.04524301  0.06157994 -0.11733705
  0.10521637  0.23728675 -0.14803817  0.04606710 -0.06069950  0.12614297 -0.15916300 -0.04382355 -0.06541456
  0.00423500  0.57227503 -0.40550731  0.12980654 -0.17059004  0.25652730 -0.43408493  1.13924435 -2.39878438
  0.00154329  0.30763670 -0.10888325  0.02459942 -0.04324784  0.17167643  0.01309806 -1.61498241  5.61468306
 -0.00080186  0.03371043  0.58905888 -0.24245527  0.41891883 -1.22857240  1.99083376  0.01689230 -6.22838153
  0.00027057  0.00025139  0.53844849 -0.25130441  0.24147652  0.57401327 -2.76135546  1.79857525  4.52225968
 -0.00013907  0.00023463  0.07193446  0.25177572 -0.83429137  1.33359098  1.66179914 -2.89910781 -2.88978752
  0.00007227 -0.00012361 -0.00664908  0.61504477 -0.30226578 -1.64404334 -0.03730327  3.20715849  2.00794083
 -0.00003094  0.00003279  0.00336954  0.31173934  0.78197712  0.28583526 -1.27219399 -2.67670057 -1.18744139
  0.00001041 -0.00001332 -0.00093819  0.02128218  0.29338614  0.59430234  1.11717971  1.40680843  0.50742127
  4
   -173.0175    -33.8858     -5.5803     -0.4040
*  d-type ANO's, max 8 functions can be used
   13    8
1599.03111 667.002937 288.234477 123.614796 56.5829476
26.3774552 12.4441726 5.89297206 2.69533250 1.17717452
0.45871729 0.18348691 0.07339476
  0.00086578 -0.00035726  0.00019587 -0.00043387  0.00058788 -0.00075170  0.00056954 -0.00029805
  0.00301631 -0.00124179  0.00066802 -0.00137567  0.00124374 -0.00136173  0.00353306  0.01454523
  0.01769495 -0.00736148  0.00403385 -0.00890169  0.01171463 -0.01492944  0.01319588  0.00513435
  0.07019215 -0.02944887  0.01599910 -0.03403718  0.03637321 -0.04337132  0.07548171  0.24623310
  0.19882811 -0.08502547  0.04698459 -0.10548282  0.13961041 -0.18218339  0.18350111  0.20513650
  0.37502252 -0.15690859  0.08434164 -0.16997069  0.15555050 -0.14989660  0.29741361  0.89988215
  0.39106630 -0.13412574  0.06874365 -0.11605977  0.13729012 -0.10024185 -0.36179133 -3.04361886
  0.16097100  0.15918364 -0.12127083  0.39226714 -0.80427032  1.29953825 -0.95762074  3.72973271
  0.01590160  0.48907478 -0.33093615  0.63050395  0.08592017 -1.66334642  2.19579797 -2.88002045
  0.00035879  0.42591076 -0.06966516 -0.87373743  1.15713860  0.79988778 -2.40122401  1.71321514
 -0.00014135  0.10984668  0.58930334 -0.36937104 -1.43694584  0.39297341  2.16526823 -0.95185240
  0.00005167 -0.00147952  0.47029435  0.73354229  0.53639070 -1.26352083 -1.82697185  0.55674590
 -0.00002151  0.00242557  0.05544006  0.12168166  0.44932217  1.16092915  1.01708040 -0.23340677
  2
    -23.9316     -2.3087
*  f-type ANO's, max 5 functions can be used
    5    5
3.945209 1.578083 0.445947 0.178379 0.0713515
  0.47046768 -0.34613639  0.84805401 -0.85477268  0.14880806
  0.54047827 -0.15607712 -0.71683286  1.20797744 -0.27311635
  0.21604061  0.76675575 -0.44463128 -1.23514560  0.58215997
 -0.01426013  0.28257779  0.91985143  0.99226133 -1.21218101
  0.01794154  0.02345444 -0.08429512  0.00751731  1.39521186
  0
*  g-type ANO's, max 3 functions can be used
    3    3
1.972603 0.557433 0.222973
  0.57455266 -0.83822982  0.39125023
  0.55722600  0.55942259 -1.06443465
  0.15224571  0.35699683  1.17849315
  0
************************************************************************
/Xe.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Xe Xenon atom                                                        *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5s and 5p orbitals. 4d correlated in CASPT2             *
* Basic primitive: 20s18p11d from  K. Faegri                           *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            5f two for 3d and three more diffuse. Optimized CASPT2    *
*            3g with exponents 1.25 times f                            *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Xe(1S,s2p6)   0.000  CASPT2  1/3                        *
*              Xe+(2P,s2p5)  0.000  CASPT2  1/3                        *
*              Xe(GS)        0.010  CASPT2  1/3                        *
*                                                                      *
* Contraction range: 5s4p2d - 10s9p8d5f3g                              *
* Results(eV)                                                          *
* Contraction           CASPT2(Xe,1S)      IP                          *
* MB: 5s4p2d           -7441.4727659850   11.948 		       *
* DZP:6s5p3d1f         -7441.9479307395   12.159 		       *
* TZP:7s6p4d2f1g       -7442.1112297161   12.298 		       *
* QZP:8s7p5d4f2g       -7442.1742837664   12.366 		       *
* large:10s9p8d5f2g    -7442.1918260565   12.395 		       *
* Primitive:           -7442.1923262227   12.395 		       *
* Expt.(J-averaged)     		  12.562 		       *
*                                                                      *
* IP computed with SO for the positive ion:12.014(12.127)              *
*                                                                      *
* The Xe dimer 1Sigma_g+ state: CASPT2 results with no active          *
* orbitals with and without counterpoise correction (CP).              *
* Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level,         *
* No level shift, Focktype=G1.                                         *
*                                                                      *
* Method:  CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.     *
* R_e(A)    	not bound           4.237       4.290          -       *
* D_0(eV)   	                    0.040       0.031        0.026     *
* w_e(cm-1) 	                    25.2        23.1                   *
************************************************************************
Options
OrbitalEnergies
EndOptions
   54.00   4
*  s-type ANO's, max 10 functions can be used
   22   10
35044079.4 5694148.44 1251157.83 325944.647 96607.0889
31673.3690 11267.6559 4278.71246 1709.99325 713.142959
308.157362 132.285932 60.5723333 28.2650951 13.3648811
6.35531687 2.92551272 1.29118762 0.50615402 0.17587020
0.07034808 0.02813923
  0.00031191 -0.00010865  0.00004881 -0.00002226  0.00000802 -0.00001143  0.00001765 -0.00001791  0.00002776 -0.00002852
  0.00076886 -0.00026819  0.00012050 -0.00005496  0.00001979 -0.00002823  0.00004360 -0.00004403  0.00006777 -0.00007006
  0.00207695 -0.00072625  0.00032642 -0.00014890  0.00005363 -0.00007648  0.00011807 -0.00012031  0.00018767 -0.00019167
  0.00499412 -0.00175434  0.00078905 -0.00035989  0.00012957 -0.00018497  0.00028567 -0.00028618  0.00043481 -0.00045485
  0.01170246 -0.00414577  0.00186689 -0.00085221  0.00030708 -0.00043751  0.00067526 -0.00069867  0.00111530 -0.00111653
  0.02683848 -0.00964706  0.00435398 -0.00198639  0.00071484 -0.00102221  0.00158023 -0.00154265  0.00224513 -0.00244049
  0.06122168 -0.02263028  0.01025438 -0.00469043  0.00169213 -0.00240533  0.00370948 -0.00397992  0.00669295 -0.00641745
  0.13550423 -0.05275082  0.02409968 -0.01101339  0.00396074 -0.00568438  0.00880702 -0.00817342  0.01082651 -0.01280303
  0.26624179 -0.11566568  0.05372644 -0.02473614  0.00894774 -0.01267182  0.01952932 -0.02227430  0.04053916 -0.03657346
  0.37587734 -0.20288031  0.09775544 -0.04508487  0.01620460 -0.02347950  0.03661271 -0.02985481  0.02864418 -0.04564055
  0.25826436 -0.17936068  0.09157428 -0.04347528  0.01597771 -0.02197971  0.03361479 -0.05516527  0.13727911 -0.09816636
  0.04131896  0.24715464 -0.16665797  0.08447545 -0.03164444  0.04309795 -0.06634612  0.12924653 -0.35619861  0.24779655
 -0.00050040  0.65325952 -0.61022984  0.32239087 -0.11812768  0.18014617 -0.30048020  0.16334134  0.08442398  0.28938876
 -0.00001534  0.27235013 -0.24854486  0.15893956 -0.06575061  0.07143487 -0.07206679  0.44215818 -1.56950938  0.70354687
  0.00014717  0.01227566  0.83700804 -0.75614380  0.32516083 -0.44653569  0.75798006 -1.84900105  5.95307980 -4.89878156
 -0.00018043  0.00151020  0.52433401 -0.68771483  0.28915944 -0.59289485  1.10881226  0.90392683 -9.03222372  8.84212237
  0.00011692 -0.00071036  0.01380455  0.90887593 -0.50496015  1.42889229 -4.32799185  2.72595708  7.76887481 -9.26060708
 -0.00005573  0.00013723  0.00950013  0.65821182 -0.71461565  0.40857741  4.32375818 -5.30724127 -4.18800502  7.08567954
  0.00002461 -0.00005724 -0.00365226  0.00505021  0.65454218 -2.36823147 -1.27399988  5.39179231  1.08260588 -4.92047384
 -0.00001225  0.00003072  0.00171325  0.00988734  0.78736627  1.27807517 -1.48096221 -4.52103139  1.13765843  4.48579243
  0.00000635 -0.00001449 -0.00091799 -0.00506144 -0.02527768  0.34514300  1.71081917  2.36649524 -2.58049636 -4.27019755
 -0.00000190  0.00000431  0.00027498  0.00155991  0.02221008  0.00617760 -0.19121276 -0.06378994  1.83746650  2.18750580
  5
  -1275.2276   -202.2515    -42.9733     -8.4234     -1.0091
*  p-type ANO's, max 9 functions can be used
   19   9
1451368.65 209943.067 44492.7307 11981.8053 3882.73321
1446.04931 595.974578 264.401138 123.454688 59.6965465
28.9100996 14.2853426 7.15892804 3.34415908 1.54515749
0.59108812 0.24803052 0.09379649 0.03751859
  0.00003829 -0.00001807  0.00000801 -0.00000252  0.00000373 -0.00000586  0.00000806 -0.00001112  0.00001159
  0.00015552 -0.00007347  0.00003255 -0.00001023  0.00001518 -0.00002393  0.00003225 -0.00004225  0.00004669
  0.00060834 -0.00028816  0.00012790 -0.00004021  0.00005963 -0.00009290  0.00013155 -0.00019406  0.00018838
  0.00234534 -0.00111490  0.00049404 -0.00015530  0.00023053 -0.00036714  0.00047583 -0.00055741  0.00069298
  0.00880336 -0.00421814  0.00187859 -0.00059093  0.00087601 -0.00135120  0.00198979 -0.00318964  0.00285361
  0.03091178 -0.01500880  0.00667286 -0.00209891  0.00311816 -0.00501161  0.00628671 -0.00659114  0.00921264
  0.09433411 -0.04717876  0.02121486 -0.00668419  0.00990955 -0.01518609  0.02308745 -0.03927941  0.03349216
  0.22639796 -0.11855207  0.05346762 -0.01686273  0.02509443 -0.04086800  0.04915787 -0.04341561  0.07337008
  0.37339921 -0.20867818  0.09653981 -0.03056452  0.04537132 -0.06813494  0.11613460 -0.23474346  0.17494612
  0.33538758 -0.15855020  0.06709945 -0.02091732  0.03134099 -0.05859510  0.02491186  0.15803240  0.01562520
  0.11344282  0.21828301 -0.13951327  0.04668852 -0.07223839  0.14907486 -0.11728946 -0.18737225 -0.32778244
  0.00542177  0.57152234 -0.41081572  0.14085247 -0.21267283  0.29096124 -0.72517733  2.18002708 -1.42045881
  0.00154933  0.32317411 -0.13014157  0.03440119 -0.06961649  0.22814013  0.49026311 -4.18942184  4.05179963
 -0.00081932  0.03776834  0.58657627 -0.26323368  0.56471974 -1.63703878  1.84282627  3.73246264 -5.04333112
  0.00028239  0.00001584  0.54759505 -0.27557562  0.24426986  1.22740122 -3.37204951 -1.74633935  4.18612551
 -0.00014564  0.00034247  0.07328350  0.28556374 -1.15896962  0.88791696  3.20890058 -0.10119436 -3.29563592
  0.00007644 -0.00018519 -0.00653261  0.63757725  0.03303092 -1.91146150 -2.05484780  1.25032092  2.93268843
 -0.00003241  0.00005532  0.00333929  0.27501812  0.85372947  1.07465131  0.36771952 -1.87475720 -2.39481991
  0.00001076 -0.00002040 -0.00092921  0.00159160  0.05419775  0.13834270  0.43370741  1.36649881  1.36663129
  4
   -181.4471    -36.0626     -6.1326     -0.4567
*  d-type ANO's, max 8 functions can be used
   13    8
1709.99325 713.142959 308.157362 132.285932 60.5723333
28.2650951 13.3648811 6.35531687 2.92551272 1.29118762
0.50615402 0.20246160 0.08098464
  0.00084022 -0.00035626  0.00019407 -0.00042890  0.00064679 -0.00083410  0.00035556 -0.00031415
  0.00291064 -0.00123076  0.00065982 -0.00136156  0.00124425 -0.00184753  0.00345236  0.01435008
  0.01706542 -0.00729534  0.00397305 -0.00875496  0.01276050 -0.01678071  0.00910794  0.00453208
  0.06801261 -0.02931251  0.01584743 -0.03375393  0.03812231 -0.05409553  0.06840812  0.24261329
  0.19474563 -0.08561270  0.04699240 -0.10557330  0.15417661 -0.21172637  0.13850442  0.20427478
  0.37202732 -0.16024769  0.08602296 -0.17360331  0.16430691 -0.19716163  0.29171173  0.91458243
  0.39375336 -0.14019706  0.07269510 -0.12067637  0.15880816 -0.02936179 -0.45163189 -3.08879214
  0.16578924  0.15677315 -0.11812235  0.39094420 -0.92980654  1.49217458 -0.54549661  3.82162369
  0.01706707  0.49507562 -0.34455742  0.67034248  0.24117885 -2.25840699  1.64137157 -2.99257062
  0.00030953  0.42387811 -0.07574805 -0.95967452  1.11912846  1.62318523 -2.00061046  1.80173175
 -0.00013060  0.10323816  0.64006974 -0.30649705 -1.60832975 -0.47149071  2.04003080 -1.01349334
  0.00004211 -0.00194109  0.44401513  0.78903248  0.88093310 -0.55839874 -2.01088855  0.61754307
 -0.00001831  0.00219371  0.02401742  0.03908279  0.20818519  0.87645319  1.32970838 -0.28089058
  2
    -25.7333     -2.6662
*  f-type ANO's, max 5 functions can be used
    5    5
4.321037 1.728414 0.500972 0.200389 0.080156
  0.46982864 -0.35950292  0.86843900 -0.84062097  0.10881336
  0.53620954 -0.17243743 -0.77120782  1.21065066 -0.20751259
  0.22117099  0.82245657 -0.36776886 -1.29369743  0.47549670
 -0.01403274  0.22282764  0.92772079  1.14984925 -1.08043501
  0.01488777  0.00915816 -0.13871308 -0.11902113  1.38693335
  0
*  g-type ANO's, max 3 functions can be used
    3    3
2.160518 0.626215 0.250486
  0.46821479 -0.91169492  0.39078694
  0.63100395  0.52574873 -1.05200774
  0.17136791  0.31199014  1.19036134
  0
************************************************************************
/Cs.ano-rcc.Roos.26s22p15d4f2g.12s10p8d4f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Cs Cesium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5p correlated in CASPT2             *
* Basic primitive: 23s19p12d - from  Knut Faegri                       *
* Augmented: 3s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            3d with exponent 0.40x lowest exponent                    *
*            4f optimized for 5p correlation with added diffuse        *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Cs(2S,6s)  0.000  CASPT2  1/5                           *
*              Cs(2P,6p)  0.000  CASPT2  1/5                           *
*              Cs(2D,5d)  0.000  CASPT2  1/5                           *
*              Cs+(1S)    0.000  CASPT2  1/5                           *
*              Cs2        0.000  CASPT2  1/5                           *
*                                                                      *
* Contraction range: 7s5p4d -  12s10p8d4f2g                            *
* Results(eV)                                                          *
* Contraction           CASPT2(Cs,2S)     IP       2D     2P           *
* DZ: 7s5p3d         -7780.8480087322   3.590    2.655  1.262          *
* DZP:7s6p5d1f       -7780.9460259026   3.772    1.942  1.355          *
* TZP:8s7p6d2f       -7780.9519590630   3.814    1.904  1.391          *
* QZP:9s8p7d3f       -7780.9543857475   3.823    1.888  1.395          *
* Large:12s10p8d4f   -7780.9553077333   3.826    1.889  1.397          *
* Primitive          -7780.9553788968   3.826    1.891  1.398          *
* Expt.                                 3.893    1.804  1.432          *
* Comment: error in 2D due to lack of enough diffuse functions.        *
*                                                                      *
* The Cs dimer: CASPT2 results with 6s,6p,active (2el/5 orb)           *
* with and without counterpoise correction (CP).                       *
* Contraction: 12s10p8d4f                                              *
* 5p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:     CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.  *
* Re(a)        5.032        5.032       4.684      4.692       4.648   *
* De(eV)       0.429        0.429       0.445      0.441       0.452   *
* D0(eV)       0.427        0.427       0.442      0.438               *
* dG(1/2)(cm-1)37.93        37.95       41.94      41.92       41.86   *
* Comment: the primitive basis set gives Re=4.677 A, De=0.44 eV.       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   55.00   4
*  s-type ANO's, max 12 functions can be used
   26   12
43741594.9 7873687.34 1852155.65 504542.030 154191.073
51638.8627 18660.0284 7177.33645 2902.88968 1224.09014
534.883231 238.946336 109.978553 52.3596680 25.3350581
12.4425921 6.07225684 2.89759660 1.33489028 0.55211656
0.21762920 0.08705168 0.03482067 0.01392827 0.00557131
0.00222852
  0.00027873 -0.00009746  0.00004395 -0.00002015  0.00000786 -0.00000172  0.00000773 -0.00000646  0.00001088 -0.00000832  0.00001130  -0.00003164
  0.00060654 -0.00021234  0.00009578 -0.00004392  0.00001713 -0.00000375  0.00001685 -0.00001406  0.00002358 -0.00001805  0.00002458  -0.00006981
  0.00160671 -0.00056360  0.00025429 -0.00011659  0.00004548 -0.00000996  0.00004473 -0.00003744  0.00006320 -0.00004831  0.00006548  -0.00018095
  0.00369913 -0.00130242  0.00058798 -0.00026967  0.00010520 -0.00002304  0.00010341 -0.00008616  0.00014367 -0.00011018  0.00015048  -0.00043627
  0.00839511 -0.00297541  0.00134454 -0.00061653  0.00024049 -0.00005268  0.00023656 -0.00019900  0.00033901 -0.00025884  0.00034816  -0.00091978
  0.01851922 -0.00663761  0.00300455 -0.00137920  0.00053820 -0.00011790  0.00052853 -0.00043792  0.00071634 -0.00055279  0.00076233  -0.00235413
  0.04076822 -0.01491271  0.00677047 -0.00310618  0.00121157 -0.00026563  0.00119227 -0.00101632  0.00177007 -0.00134843  0.00177882  -0.00415336
  0.08869175 -0.03363975  0.01535818 -0.00706776  0.00276007 -0.00060507  0.00270426 -0.00221833  0.00347641 -0.00272500  0.00382968  -0.01331264
  0.18266200 -0.07443966  0.03435827 -0.01580488  0.00616674 -0.00135497  0.00606876 -0.00530937  0.00955480 -0.00728338  0.00927257  -0.01669526
  0.31374235 -0.14732928  0.06958468 -0.03230189  0.01264220 -0.00277885  0.01232093 -0.00997103  0.01422093 -0.01162705  0.01686510  -0.07103379
  0.35137548 -0.21433410  0.10587049 -0.04927488  0.01925798 -0.00425561  0.01899810 -0.01792256  0.03559988 -0.02700512  0.03136587  -0.00850751
  0.16375646 -0.08452333  0.04257483 -0.02073252  0.00825776 -0.00179677  0.00759665 -0.00218638 -0.01406050  0.00760152  0.00120586  -0.20302513
  0.00994767  0.40673658 -0.29480270  0.15200973 -0.06093351  0.01342041 -0.05869508  0.03950480 -0.01781283  0.02578034 -0.06482382   0.73689266
  0.00327516  0.58972232 -0.61315729  0.33351604 -0.13438320  0.02979568 -0.13732066  0.14642485 -0.36796484  0.26685229 -0.28220703  -0.56357281
 -0.00242618  0.17283268 -0.02405667  0.02210659 -0.01148780  0.00231026 -0.00259846 -0.06612903  0.40348008 -0.27046850  0.19206388   2.45436965
  0.00163450  0.00674468  0.87927456 -0.87117409  0.40511678 -0.09051714  0.40959736 -0.22390135 -0.18930880 -0.00456464  0.42298652  -8.73648235
 -0.00105586 -0.00011724  0.39976660 -0.48810748  0.22758593 -0.05380016  0.25274637 -0.50166875  1.99420066 -1.35241229  0.98752875  14.06905183
  0.00060287  0.00008372  0.00910987  0.95198494 -0.61541993  0.15130696 -0.77746507  1.34743042 -4.93423337  4.25518817 -4.73506395 -13.30029218
 -0.00030845 -0.00034802  0.00594867  0.57128546 -0.67912727  0.16901993 -1.00319852 -0.03171882  4.75632352 -5.66795437  7.25009413   8.58418301
  0.00014916  0.00022858 -0.00188092  0.01441406  0.65676958 -0.19451364  2.70838484 -2.41539461 -1.26199638  4.90173316 -7.53901721  -4.52629300
 -0.00006793  0.00005691  0.00208366  0.02075757  0.77875929 -0.34603140 -1.15067185  3.00447766 -2.54883353 -3.43534147  7.53136701   2.44852484
  0.00004825  0.00006651 -0.00066233 -0.00496274  0.00799628 -0.18363364 -0.80568997 -0.79041550  4.72479338  1.33287714 -7.47222566  -1.12016659
 -0.00003459 -0.00009046  0.00018946  0.00255203  0.02356242  0.68554085 -0.07762562 -1.86192064 -4.15686050  1.41005253  6.71515359  -0.15261961
  0.00000477 -0.00005566 -0.00050199 -0.00282816 -0.01774092  0.58874614  0.64954681  1.50988615  1.76415460 -3.25168813 -4.99053285   1.36066867
 -0.00000553 -0.00000314  0.00011178  0.00084207  0.00668669 -0.02947973  0.02923898  0.12530396 -0.11234431  2.25278083  2.28583793  -1.96568886
  0.00000194  0.00000097 -0.00003900 -0.00029543 -0.00236066  0.01074463 -0.00672285 -0.02514811  0.12583784 -0.05351369 -0.16950655   1.20045988
  6
  -1327.7470  -212.1500    -45.7460     -9.3230     -1.3083     -0.1284
*  p-type ANO's, max 10 functions can be used
   22   10
3127489.24 459367.446 96636.8075 25325.1102 7898.00768
2836.59436 1135.93879 493.723904 227.953266 109.896427
54.4932110 26.8611892 13.5790489 6.89780504 3.35956284
1.60472212 0.64738236 0.25895294 0.10358118 0.04143247
0.01657299 0.00662919
  0.00002223 -0.00001054  0.00000473 -0.00000159  0.00000030 -0.00000197  0.00000159 -0.00000268  0.00000388 -0.00000238
  0.00008297 -0.00003937  0.00001769 -0.00000594  0.00000111 -0.00000737  0.00000593 -0.00000978  0.00001417 -0.00000899
  0.00029938 -0.00014230  0.00006394 -0.00002144  0.00000402 -0.00002651  0.00002165 -0.00003729  0.00005431 -0.00003181
  0.00107098 -0.00051073  0.00022985 -0.00007716  0.00001448 -0.00009624  0.00007633 -0.00012096  0.00017441 -0.00011910
  0.00382874 -0.00183358  0.00082463 -0.00027646  0.00005181 -0.00034014  0.00028239 -0.00050746  0.00074294 -0.00040202
  0.01332438 -0.00644372  0.00290989 -0.00097784  0.00018360 -0.00122560  0.00095774 -0.00144831  0.00207834 -0.00154323
  0.04308590 -0.02117308  0.00956802 -0.00320950  0.00060131 -0.00393592  0.00331129 -0.00614262  0.00903794 -0.00461564
  0.11971367 -0.06088506  0.02779772 -0.00936320  0.00175914 -0.01179566  0.00911585 -0.01324730  0.01902381 -0.01523000
  0.25857629 -0.13806194  0.06344546 -0.02133718  0.00399627 -0.02603319  0.02243810 -0.04388995  0.06514997 -0.03023080
  0.37670759 -0.21361181  0.10025669 -0.03399549  0.00640078 -0.04361072  0.03168453 -0.03609023  0.04963872 -0.05853645
  0.29052745 -0.10939718  0.04204529 -0.01338364  0.00244927 -0.01284724  0.01869436 -0.07137220  0.10643967  0.00536191
  0.08202510  0.29228859 -0.18964762  0.06743909 -0.01262865  0.07913357 -0.08792689  0.25125713 -0.40197410  0.10176085
  0.00243651  0.56228582 -0.41812213  0.15543324 -0.02967675  0.21662972 -0.13475571  0.02004071  0.01281505  0.32755158
  0.00122905  0.26498766 -0.04982975 -0.00008111  0.00095629 -0.05475619 -0.02024121  0.40183226 -0.57748202 -0.36231175
 -0.00069832  0.02631134  0.60783959 -0.29090588  0.05566087 -0.34336182  0.47701787 -1.67484199  2.98808723 -0.81938196
  0.00022829  0.00105672  0.50539913 -0.28982305  0.05840505 -0.49746845  0.09661860  1.44615377 -4.26138822  1.88362006
 -0.00011278 -0.00008288  0.06553594  0.36775759 -0.09113946  1.42679586 -1.35076278  0.48978876  3.61650684 -2.24625292
  0.00005844  0.00004993 -0.00499795  0.66853935 -0.14666221 -0.27410455  1.49359543 -2.25646184 -2.62262116  2.58036253
 -0.00003212 -0.00003125  0.00286613  0.17669986 -0.09341232 -0.88367265 -0.06501167  2.90443507  1.37401415 -3.03488846
  0.00001738  0.00001704 -0.00146273  0.00359938  0.27876677 -0.01370717 -1.38097216 -2.06310224  0.05279944  3.42296513
 -0.00000829 -0.00001048  0.00063878  0.00022515  0.70626260  0.30357970  0.70273448  0.45017649 -1.04205187 -3.17163654
  0.00000284  0.00000318 -0.00022908  0.00017663  0.14974935  0.11276213  0.35186487  0.38355959  0.87934330  1.72285588
  4
   -190.3066    -38.5160     -6.9052     -0.6810
*  d-type ANO's, max 8 functions can be used
   15    8
2902.88968 1224.09014 534.883231 238.946336 109.978553
52.3596680 25.3350581 12.4425921 6.07225684 2.89759660
1.33489028 0.55211656 0.19324080 0.06763428 0.02705371
  0.00032889 -0.00014312  0.00002068 -0.00005326  0.00008905 -0.00010943  0.00015294 -0.00040459
  0.00114066 -0.00049206  0.00007357 -0.00020270  0.00010275  0.00009740 -0.00008856  0.00257053
  0.00614076 -0.00268640  0.00038932 -0.00100773  0.00158980 -0.00186008  0.00260114 -0.00634253
  0.02654867 -0.01161637  0.00171977 -0.00463814  0.00398279 -0.00131058  0.00253791  0.02916409
  0.09178443 -0.04094521  0.00597356 -0.01560159  0.02159327 -0.02223981  0.03137694 -0.05197984
  0.23043591 -0.10357802  0.01536624 -0.04138317  0.03732787 -0.01573732  0.02928587  0.25898017
  0.38138052 -0.16744732  0.02438014 -0.06359360  0.10155904 -0.12097718  0.17983192 -0.19007912
  0.35197110 -0.10759004  0.01579197 -0.04741140  0.00355558  0.06797043 -0.05515212  1.44852589
  0.12987282  0.20972816 -0.03858846  0.11209513 -0.01977607 -0.13661977  0.09662760 -3.76412039
  0.01121172  0.49407470 -0.08273235  0.21759476 -0.57251594  0.92622661 -1.49029153  4.10961580
  0.00049403  0.38222522 -0.06632367  0.22488385  0.25325188 -1.21340055  2.60915072 -2.53027124
 -0.00021392  0.08774096  0.16899919 -0.74643489  1.01075182  0.36649441 -2.22154698  1.11523951
  0.00006271  0.00011264  0.28038482 -0.42790398 -1.18195434  0.72365814  1.61640221 -0.48897748
 -0.00003448  0.00122255  0.20418405  0.20545193  0.02258403 -1.64195086 -1.30662831  0.26184028
  0.00001312 -0.00047246  0.66128277  0.41008576  0.38704527  1.11848358  0.65913848 -0.10783864
  2
    -27.8070     -3.2511
*  f-type ANO's, max 4 functions can be used
    4    4
1.332172 0.532869 0.213147 0.085259
  0.10899360 -0.29305695  0.57260684 -1.24873374
  0.76833529 -0.54362451 -0.03359370  1.65278590
  0.22259065  0.82060517 -0.92905100 -1.42570320
  0.02703690  0.34419238  1.14270253  0.74834101
  0
*  g-type ANO's, max 2 functions can be used
    2    2
1.6652 0.2664
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Ba.ano-rcc.Roos.26s22p15d4f2g.12s10p8d4f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Ba Barium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5p correlated in CASPT2             *
* Basic primitive: 23s19p12d - from  Knut Faegri                       *
* Augmented: 3s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            3d three diffuse optimized CASPT2                         *
*            4f (4/3) times basic 3d                                   *
*            2g with exponent 1.25 times f (added 081118)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Ba(1S,s2)  0.000  CASPT2  1/5                           *
*              Ba(3P,sp)  0.000  CASPT2  1/5                           *
*              Ba(3D,sd)  0.000  CASPT2  1/5                           *
*              Ba+(2S,s)  0.000  CASPT2  1/5                           *
*              Ba2        0.000  CASPT2  1/5                           *
*                                                                      *
* Contraction range: 5s3p - 12s10p8d4f2g                               *
* Results(eV)                                                          *
* Contraction      CASPT2(Ba,1S)          IP       3D     3P           *
* DZ: 7s5p3d        -8129.205614355     4.942    2.304  1.633          *
* DZP:7s6p5d1f      -8129.2868485426    5.023    1.316  1.542          *
* TZP:8s7p6d2f      -8129.2973682399    5.052    1.191  1.540          *
* QZP:9s8p7d3f      -8129.3011164034    5.061    1.182  1.541          *
* Large:12s10p8d4f  -8129.3021938894    5.063    1.181  1.542          *
* Expt.                                 5.210    1.166  1.622          *
*                                                                      *
* The Ba dimer: CASSCF/CASPT2 results with 6s,6p,7s,7p active          *
*(2el/16 orb)   with and without counterpoise correction (CP).         *
* Contraction: 12s10p8d4f                                              *
* 5p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:       CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.*
* Re(a)          5.231      5.232        5.094      5.100              *
* De(eV)         0.129      0.129        0.143      0.141              *
* D0(eV)         0.127      0.127        0.141      0.139              *
* dG(1/2)(cm-1)  29.95      29.87        30.74      30.54              *
* Comment: the primitive basis set gives Re=5.271 A, De=0.13 eV.       *
*          (only 6s,6p active).                                        *
************************************************************************
Options
OrbitalEnergies
EndOptions
   56.00   4
*  s-type ANO's, max 12 functions can be used
   26   12
44657912.1 8203252.85 1956596.60 538220.722 165646.341
55739.1615 20199.2912 7780.32026 3149.14923 1328.93366
581.405015 260.690946 120.284157 57.4128518 27.8691714
13.7423116 6.77147296 3.26571964 1.52648119 0.64813559
0.26835876 0.12076144 0.05434265 0.02445419 0.01100444
0.00440178
  0.00029225 -0.00010259  0.00004644 -0.00002158  0.00000851 -0.00000237  0.00000195 -0.00000808  0.00000832 -0.00000970  0.00000709  -0.00001392
  0.00061797 -0.00021721  0.00009833 -0.00004570  0.00001803 -0.00000502  0.00000412 -0.00001712  0.00001758 -0.00002044  0.00001490  -0.00002932
  0.00163012 -0.00057406  0.00025996 -0.00012082  0.00004766 -0.00001327  0.00001089 -0.00004524  0.00004664 -0.00005458  0.00003994  -0.00007825
  0.00370991 -0.00131139  0.00059419 -0.00027625  0.00010898 -0.00003033  0.00002491 -0.00010348  0.00010596 -0.00012261  0.00008906  -0.00017586
  0.00835604 -0.00297289  0.00134827 -0.00062674  0.00024720 -0.00006881  0.00005646 -0.00023470  0.00024311 -0.00028761  0.00021160  -0.00041163
  0.01826982 -0.00657318  0.00298627 -0.00138955  0.00054834 -0.00015261  0.00012549 -0.00052091  0.00052784 -0.00060187  0.00043211  -0.00086268
  0.03989653 -0.01464087  0.00667063 -0.00310254  0.00122363 -0.00034064  0.00027928 -0.00116188  0.00121797 -0.00148110  0.00110386  -0.00211067
  0.08616780 -0.03276807  0.01501306 -0.00700289  0.00276562 -0.00076957  0.00063444 -0.00263009  0.00260470 -0.00288170  0.00201341  -0.00411679
  0.17695483 -0.07209209  0.03337685 -0.01556534  0.00614039 -0.00170956  0.00140040 -0.00583483  0.00623029 -0.00796303  0.00604692  -0.01123338
  0.30625579 -0.14303356  0.06771713 -0.03185282  0.01260856 -0.00350716  0.00290815 -0.01202478  0.01134913 -0.01188618  0.00778297  -0.01675056
  0.35304737 -0.21197919  0.10475754 -0.04942705  0.01952670 -0.00543965  0.00443878 -0.01859289  0.02112362 -0.03069434  0.02444695  -0.04248813
  0.17625679 -0.10105751  0.05170727 -0.02535396  0.01021033 -0.00282875  0.00247957 -0.00986203  0.00324758  0.00985937 -0.01363712   0.01339697
  0.01397463  0.37106379 -0.26628703  0.13884704 -0.05638992  0.01569711 -0.01337128  0.05449453 -0.03706807  0.00932181  0.01053659   0.01503458
  0.00304545  0.60102722 -0.61121843  0.33610081 -0.13687932  0.03842325 -0.03067564  0.13131243 -0.18203484  0.31350453 -0.27374055   0.44760330
 -0.00230761  0.20030518 -0.09966290  0.07018495 -0.03248350  0.00888251 -0.00983412  0.03405234  0.07569688 -0.31520384  0.33778759  -0.45610778
  0.00160710  0.00843776  0.85404267 -0.83274614  0.39287405 -0.11143777  0.09809207 -0.40465282  0.20566236  0.20101838 -0.35481625   0.20301853
 -0.00108226  0.00052461  0.45681468 -0.60118294  0.28904817 -0.08450551  0.06050121 -0.28416364  0.74287260 -1.87644778  1.83262527  -2.73051193
  0.00064375 -0.00021609  0.01645096  0.90044947 -0.58470487  0.17857043 -0.13290807  0.65740397 -1.67707026  4.26673820 -4.34897845   7.85775072
 -0.00034009 -0.00013035  0.00764322  0.65881865 -0.77238421  0.25113727 -0.27041015  1.28389669 -0.11253171 -3.60682318  5.22808304 -10.93156276
  0.00017812  0.00008141 -0.00332615  0.01596886  0.60371931 -0.23486916  0.38829586 -2.86320041  3.38308398 -0.29037970 -4.09972784  11.22715187
 -0.00011347 -0.00002534  0.00221006  0.01534949  0.83666763 -0.47566695  0.19503782  0.80598331 -4.51907989  5.38273386  2.33032413 -11.76374459
  0.00007973  0.00002925 -0.00150990 -0.00878397  0.00616502 -0.14343242 -0.05851315  1.46775701  1.36151862 -9.49906266 -0.18646441  11.77288110
 -0.00004984 -0.00001026  0.00100519  0.00613541  0.04765438  0.62070168  0.14502047  0.34288931  3.84004271 10.46660381 -1.32395608  -9.65901814
  0.00003058  0.00003366 -0.00043479 -0.00292353 -0.01234404  0.42586616 -2.87562619 -2.75700867 -5.91055830 -8.53163940  0.49949092   6.02460168
 -0.00001196  0.00000014  0.00026201  0.00158766  0.00182278  0.30307693  3.71239381  2.22791322  3.95472070  5.16983187  1.76168342  -2.10952420
  0.00000275  0.00000071 -0.00005501 -0.00033784  0.00086430 -0.06680545 -0.99411036 -0.64685907 -1.29413546 -1.93894979 -1.92577969   0.03003066
  6
 -1381.4807   -222.3280    -48.6076    -10.2494     -1.6024     -0.1630
*  p-type ANO's, max 10 functions can be used
   22   10
3810207.00 564863.400 118832.200 30922.4800 9525.64200
3374.87600 1335.45000 574.842800 263.504000 126.350200
62.4888200 30.9661200 15.6758600 8.02592600 3.90765200
1.89382600 0.79666540 0.36435220 0.14901130 0.05960452
0.02384181 0.00953672
  0.00002051 -0.00000977  0.00000444 -0.00000158  0.00000038 -0.00000141  0.00000181 -0.00000243  0.00000164 -0.00000458
  0.00007470 -0.00003562  0.00001621 -0.00000575  0.00000140 -0.00000514  0.00000664 -0.00000881  0.00000587 -0.00001629
  0.00026438 -0.00012625  0.00005745 -0.00002039  0.00000495 -0.00001811  0.00002334 -0.00003178  0.00002168 -0.00006132
  0.00092876 -0.00044489  0.00020283 -0.00007201  0.00001745 -0.00006466  0.00008366 -0.00010864  0.00007064 -0.00019257
  0.00328020 -0.00157766  0.00071834 -0.00025505  0.00006194 -0.00022520  0.00028948 -0.00040507  0.00028355 -0.00081736
  0.01137313 -0.00551905  0.00252497 -0.00089689  0.00021722 -0.00081039  0.00105120 -0.00132972  0.00084002 -0.00223873
  0.03706290 -0.01825294  0.00834592 -0.00296596  0.00072075 -0.00260681  0.00334560 -0.00479094  0.00342258 -0.01001690
  0.10541207 -0.05357816  0.02476848 -0.00881474  0.00213425 -0.00801165  0.01042495 -0.01293817  0.00798743 -0.02098551
  0.23710619 -0.12626659  0.05863930 -0.02090626  0.00508709 -0.01825927  0.02340207 -0.03479502  0.02562035 -0.07673624
  0.36909180 -0.20920670  0.09949683 -0.03559007  0.00860187 -0.03301164  0.04327495 -0.04887332  0.02668405 -0.06187638
  0.31627859 -0.14319758  0.06091341 -0.02135647  0.00526448 -0.01585544  0.01858001 -0.04663436  0.04610125 -0.15602307
  0.10534629  0.22686056 -0.15051688  0.05739403 -0.01427689  0.04618273 -0.05874662  0.14098988 -0.13431844  0.47946159
  0.00560106  0.55859333 -0.41567164  0.16231115 -0.03930078  0.16520408 -0.22595219  0.19251811 -0.05114265 -0.03212700
  0.00138018  0.32211710 -0.14126662  0.04311610 -0.01109102 -0.00196176  0.03460509  0.14516949 -0.24014334  0.90363187
 -0.00078383  0.04220785  0.55427271 -0.28919378  0.07533175 -0.23699647  0.31454299 -1.00051567  1.04078457 -4.05488036
  0.00028574  0.00051353  0.56700152 -0.33683465  0.08283240 -0.42188884  0.58019995  0.21458704 -0.86783294  5.90816001
 -0.00016567  0.00029250  0.09683799  0.24795544 -0.07200144  0.79513486 -1.67955812  2.15278119 -0.53777507 -5.69625029
  0.00009145 -0.00014435 -0.00852384  0.67253541 -0.24134637  0.35598779  0.65883078 -3.40826006  1.92276897  4.51261661
 -0.00004382  0.00004912  0.00397517  0.28417286 -0.04394576 -0.63703118  1.40345146  2.67547761 -2.78936269 -2.86784189
  0.00002256 -0.00002668 -0.00193929 -0.00017714  0.20804996 -0.85638084 -1.97612817 -0.98848998  3.27572087  1.78944431
 -0.00000961  0.00001047  0.00076983  0.00450484  0.81621252  0.79982114  0.75571879 -0.54300214 -3.11741755 -1.00157736
  0.00000314 -0.00000348 -0.00025335 -0.00140637  0.06084275  0.15507961  0.29702439  0.81505252  1.78492004  0.37972440
  4
   -199.3947    -41.0453     -7.6995     -0.8995
*  d-type ANO's, max 8 functions can be used
   15    8
3149.14923 1328.93366 581.405015 260.690946 120.284157
57.4128518 27.8691714 13.7423116 6.77147296 3.26571964
1.52648119 0.64813559 0.264601 0.108023 0.044100
  0.00031118 -0.00013839  0.00002563 -0.00005269  0.00005796 -0.00010467  0.00017640 -0.00032020
  0.00106715 -0.00047214  0.00008590 -0.00019336  0.00012948 -0.00000151 -0.00014058  0.00264868
  0.00568930 -0.00254414  0.00047100 -0.00097356  0.00104114 -0.00179846  0.00296255 -0.00485228
  0.02457438 -0.01101379  0.00201823 -0.00441148  0.00353470 -0.00270600  0.00223507  0.03285617
  0.08574651 -0.03909990  0.00723608 -0.01513020  0.01502503 -0.02284223  0.03519492 -0.02993057
  0.21942202 -0.10112497  0.01860525 -0.04054745  0.03328471 -0.02848014  0.02921917  0.29057373
  0.37382643 -0.16858481  0.03126729 -0.06546709  0.07052286 -0.12086505  0.21052039 -0.12274186
  0.36065212 -0.12114204  0.02065859 -0.05226432  0.03301778  0.02418818 -0.06775446  1.27877811
  0.14358652  0.18692127 -0.04155034  0.10078946 -0.05710378 -0.06123189  0.14986915 -3.71648191
  0.01475010  0.49010706 -0.10784262  0.23033688 -0.34550691  0.81639129 -1.77761895  4.28753533
  0.00042429  0.39683402 -0.07244468  0.23232815 -0.04878736 -0.75408458  3.14104230 -2.84244825
 -0.00018919  0.09553297  0.13619611 -0.70856017  1.06898045 -0.66528708 -2.92245127  1.45784583
  0.00006593 -0.00059141  0.33596173 -0.44053705 -0.70933842  1.90387151  2.18181692 -0.76016185
 -0.00003739  0.00201146  0.29999456  0.23866477 -0.75310983 -2.07852964 -1.36583593  0.37665716
  0.00001339 -0.00070685  0.49658081  0.51040627  0.93252258  1.07290197  0.53066216 -0.12933816
  2
    -29.9480     -3.8548
*  f-type ANO's, max 4 functions can be used
    4    4
0.864180 0.352801 0.144031 0.058780
  0.35304976 -0.56044483  0.94701888 -0.86031702
  0.52962221 -0.19451471 -0.90922199  1.66206512
  0.22849014  0.54542125 -0.25249119 -1.86879246
  0.16129272  0.45351666  0.77587544  1.11393011
  0
*  g-type ANO's, max 2 functions can be used
    2    2
0.4410 0.1800
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/La.ano-rcc.Roos.24s21p15d5f3g2h.11s10p8d5f3g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* La Lanthanum atom                                                    *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,6s,6p (3/9). 5s,5p correlated in CASPT2              *
* Basic primitive:  23s19p14d from  K. Faegri                          *
*                                                                      *
* Augmented: 1s with exponent 0.40x lowest exponent                    *
*            2p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            5f with exponent CASPT2 optimized                         *
*            4g with exponents 1.25*f                                  *
*            2h with exponents 1.2*g  (081118)                         *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              La(2D,s2d)    0.000  CASPT2  1/5                        *
*              La(2P,s2p)    0.000  CASPT2  1/5                        *
*              La+(1S,s2)    0.000  CASPT2  1/5                        *
*              La-(3F,s2d2)  0.000  CASPT2  1/5                        *
*              La(2D,s2d)    0.010  CASPT2  1/5                        *
*                                                                      *
* Results obtained with the smaller active space within parenthesis    *
* Contraction range: 6s5p3d1f - 11s10p8d5f3g                           *
* Results(eV)                                                          *
* Contraction           CASPT2(La,2D)         2P       IP      EA      *
* MB: 6s5p3d             -8486.58239830   1.625   5.616   0.846        *
* DZP:7s6p4d1f           -8486.72007395   1.763   5.510  -0.190        *
* TZP:8s7p5d2f1g         -8486.77718444   1.876   5.498  -0.390        *
* QZP:9s8p6d3f2g         -8486.78980403   1.889   5.515  -0.443        *
* large:11s10p8d5f3g     -8486.79558758   1.892   5.518  -0.454        *
* Primitive:             -8486.79579089   1.893   5.517  -0.454        *
* Expt.                 		  1.975   5.652  -0.47         *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* for (6s)2(6d) and (6s)2(6p) we obtain (largest basis set)            *
* 2D J=3/2     0.000	     IP(2D,J=3/2 to 3F, J=2): 5.43 (5.56)      *
*    J=5/2     0.135(0.131)                                            *
* 2P J=1/2     1.853(1.887)                                            *
*    J=3/2     2.012(2.051)  Expt data within parenthesis              *
************************************************************************
Options
OrbitalEnergies
EndOptions
   57.00   5
*  s-type ANO's, max 11 functions can be used
   24   11
44334794.2 8123190.06 1933165.17 530660.675 162993.864
54741.6813 19800.6504 7611.63314 3073.74453 1293.69218
564.232150 251.407624 115.669634 55.0689832 26.6987416
13.1632213 6.41189459 3.07135819 1.42250633 0.56974097
0.22988546 0.09195418 0.03678167 0.01471267
 0.00031377 -0.00011058  0.00005023 -0.00002360  0.00000957 -0.00000281  0.00000328 -0.00001074  0.00001082 -0.00001737   0.00003832
 0.00066370 -0.00023421  0.00010641 -0.00004999  0.00002027 -0.00000596  0.00000694 -0.00002273  0.00002285 -0.00003674   0.00008203
 0.00174886 -0.00061841  0.00028105 -0.00013202  0.00005355 -0.00001575  0.00001834 -0.00006014  0.00006070 -0.00009736   0.00021263
 0.00397771 -0.00141198  0.00064208 -0.00030171  0.00012236 -0.00003598  0.00004189 -0.00013695  0.00013731 -0.00022118   0.00050260
 0.00895263 -0.00319986  0.00145660 -0.00068437  0.00027762 -0.00008167  0.00009510 -0.00031276  0.00031743 -0.00050734   0.00107174
 0.01955723 -0.00707111  0.00322435 -0.00151647  0.00061496 -0.00018082  0.00021043 -0.00068493  0.00068024 -0.00110274   0.00264626
 0.04264333 -0.01574656  0.00720329 -0.00338647  0.00137448 -0.00040448  0.00047121 -0.00156049  0.00160643 -0.00254550   0.00491728
 0.09182013 -0.03518053  0.01618427 -0.00763152  0.00309488 -0.00090968  0.00105809 -0.00341183  0.00332029 -0.00545816   0.01459302
 0.18706898 -0.07713251  0.03589242 -0.01692275  0.00687770 -0.00202534  0.00236144 -0.00791820  0.00835354 -0.01305134   0.02125287
 0.31722470 -0.15087842  0.07186356 -0.03419322  0.01387991 -0.00407744  0.00473820 -0.01500490  0.01401424 -0.02374090   0.07687583
 0.34820276 -0.21488748  0.10714956 -0.05114499  0.02089424 -0.00616799  0.00721251 -0.02521534  0.02870149 -0.04298707   0.02969159
 0.15624114 -0.07024580  0.03447083 -0.01722511  0.00686134 -0.00196841  0.00221007 -0.00287197 -0.00629652  0.00130561   0.17807033
 0.00807397  0.43018264 -0.31910016  0.16940810 -0.06997796  0.02052118 -0.02373776  0.06698493 -0.04448061  0.10070478  -0.77226363
 0.00337411  0.57805391 -0.61744588  0.34736810 -0.14837625  0.04430198 -0.05233512  0.20410481 -0.27264537  0.38402934   0.38837572
-0.00250157  0.15562040  0.03404689 -0.01745857  0.01055437 -0.00402561  0.00622042 -0.09615850  0.25733095 -0.30546172  -1.93310576
 0.00166939  0.00603677  0.89551779 -0.94932495  0.45665105 -0.13630255  0.15885950 -0.40889625  0.14884015 -0.63760119   8.50930985
-0.00106864 -0.00070474  0.35801452 -0.40034574  0.21522650 -0.06984784  0.08512426 -0.53264495  1.09321826 -1.00344843 -14.89523981
 0.00061237  0.00041513  0.00630050  1.04335501 -0.79600636  0.26648645 -0.33595333  1.87090400 -3.50289829  5.85424688  14.89203233
-0.00029736 -0.00037949  0.00521573  0.49396098 -0.59831081  0.20281415 -0.23259845 -0.30787814  3.36409840 -8.84158006  -9.88255221
 0.00013663  0.00019019 -0.00203316 -0.00327619  0.95949384 -0.41679836  0.65461596 -2.83825811 -0.24370050  8.75289306   5.43312582
-0.00007394 -0.00009902  0.00094664  0.00865999  0.56060973 -0.51606312  0.48626544  3.08174474 -3.35203575 -7.65617977  -3.25552207
 0.00003928  0.00005417 -0.00051423 -0.00434703 -0.03744918  0.38113562 -1.21616821 -0.24827364  5.47515453  5.74804680   1.87965357
-0.00001814 -0.00002537  0.00023896  0.00203930  0.02257005  0.75024611 -0.68178152 -1.70134936 -4.72050752 -3.39373962  -0.92848608
 0.00000520  0.00000721 -0.00006779 -0.00057880 -0.00635218  0.20084611  1.48439890  1.12603899  1.93851552  1.14432939   0.28000316
  6
  -1436.3365  -232.6795    -51.4496    -11.0945     -1.7897     -0.1864
*  p-type ANO's, max 10 functions can be used
   21   10
3947501.17 585217.192 123114.084 32036.7170 9868.88138
3496.48341 1383.57034 595.556178 272.998837 130.903043
64.7404875 32.0819227 16.2407083 8.31512574 4.04845718
1.96206638 0.82537179 0.33014872 0.13205949 0.05282379
0.02112952
  0.00002154 -0.00001031  0.00000474 -0.00000177  0.00000058 -0.00000169  0.00000190 -0.00000275  0.00000453 -0.00000990
  0.00007819 -0.00003746  0.00001725 -0.00000643  0.00000210 -0.00000618  0.00000691 -0.00000980  0.00001610 -0.00003808
  0.00027525 -0.00013207  0.00006080 -0.00002266  0.00000738 -0.00002162  0.00002443 -0.00003639  0.00005982 -0.00011677
  0.00096027 -0.00046217  0.00021313 -0.00007960  0.00002593 -0.00007683  0.00008534 -0.00011528  0.00018927 -0.00052785
  0.00336498 -0.00162654  0.00074933 -0.00027898  0.00009095 -0.00026449  0.00030193 -0.00047429  0.00078115 -0.00120787
  0.01157863 -0.00564648  0.00261302 -0.00097772  0.00031842 -0.00094998  0.00104515 -0.00132950  0.00218345 -0.00734331
  0.03750988 -0.01857066  0.00859268 -0.00319875  0.00104318 -0.00301676  0.00347555 -0.00570042  0.00941319 -0.01182323
  0.10623878 -0.05427593  0.02538320 -0.00952664  0.00310271 -0.00931342  0.01017455 -0.01229876  0.02028331 -0.07976219
  0.23826155 -0.12758901  0.05998224 -0.02236757  0.00730038 -0.02093567  0.02449206 -0.04286211  0.07123441 -0.06338290
  0.36964621 -0.21050287  0.10127832 -0.03837181  0.01249367 -0.03834501  0.04056186 -0.03799797  0.06211826 -0.41550264
  0.31498643 -0.14188783  0.06083457 -0.02163651  0.00709251 -0.01693372  0.02514830 -0.08626166  0.13867982  0.44514196
  0.10390050  0.23377007 -0.15774502  0.06165999 -0.02042417  0.05229225 -0.07681205  0.24094210 -0.42931902 -0.42454013
  0.00530481  0.56190448 -0.42571314  0.17930663 -0.05888489  0.19809592 -0.19590957  0.02699347 -0.03591605  3.47037337
  0.00133604  0.31469007 -0.12810230  0.03089755 -0.01010907 -0.01757126 -0.02683462  0.50653667 -0.74010208 -7.29157852
 -0.00076611  0.03969978  0.58041247 -0.30920325  0.10738439 -0.27308364  0.48681508 -1.85176045  3.67560913  7.72958159
  0.00026491  0.00035864  0.55127275 -0.37645801  0.13023925 -0.54543400  0.36722935  1.56031348 -5.29974930 -5.19482960
 -0.00013212  0.00022604  0.08045042  0.41578491 -0.17596305  1.28061014 -1.81851394  0.44517981  4.58990071  2.60959474
  0.00006417 -0.00011050 -0.00510380  0.70795950 -0.37328944 -0.11874027  1.85788719 -2.26026232 -3.57778469 -1.39655686
 -0.00003327  0.00004702  0.00259515  0.11239667  0.12828083 -1.14730819 -0.36668210  3.14529967  2.68274497  0.79726533
  0.00001570 -0.00002047 -0.00119835  0.01143812  0.73640046  0.26721022 -1.24726423 -2.75870181 -1.69103299 -0.41488724
 -0.00000499  0.00000678  0.00037047 -0.00303396  0.29364503  0.57729876  1.22011187  1.31876974  0.65958104  0.14243797
  4
   -208.6041    -43.5408     -8.4075     -1.0265
*  d-type ANO's, max 8 functions can be used
   15    8
3073.74453 1293.69218 564.232150 251.407624 115.669634
55.0689832 26.6987416 13.1632213 6.41189459 3.07135819
1.42250633 0.56974097 0.22988546 0.07826592 0.03130637
  0.00035916 -0.00016382  0.00004053 -0.00006360  0.00006465 -0.00012927  0.00012400 -0.00026346
  0.00123192 -0.00055379  0.00012956 -0.00017821  0.00010048  0.00002862  0.00015696  0.00244701
  0.00664572 -0.00304769  0.00075206 -0.00117016  0.00115820 -0.00222336  0.00217356 -0.00387191
  0.02853391 -0.01304491  0.00311382 -0.00448387  0.00327058 -0.00287993  0.00561957  0.03153182
  0.09783446 -0.04578544  0.01124339 -0.01714966  0.01594650 -0.02776399  0.02932259 -0.01948122
  0.24145889 -0.11341795  0.02720259 -0.03937138  0.02929677 -0.02820353  0.05286515  0.27490040
  0.38835515 -0.17828465  0.04411646 -0.06959136  0.07038038 -0.13841847  0.14529487 -0.16159636
  0.34068462 -0.09529390  0.01816998 -0.02366722  0.00129481  0.07213762  0.02311818  1.21034342
  0.11556483  0.25495820 -0.07106404  0.09447781 -0.03476649 -0.09159057 -0.17801770 -3.53918021
  0.00769711  0.51770890 -0.15949344  0.29506805 -0.38937485  0.99592017 -1.07090191  4.17246854
  0.00060682  0.33770762 -0.04119724  0.02439587  0.17941208 -1.31862513  2.36207722 -2.74431762
 -0.00030192  0.05485111  0.27059543 -0.80590867  0.87887190  0.18615047 -2.45083367  1.39782394
  0.00011541 -0.00294926  0.49738592 -0.03668349 -0.95766326  0.97507901  1.92409530 -0.73044685
 -0.00005099  0.00147199  0.39077719  0.52928977 -0.20053360 -1.49735530 -1.33135278  0.36029917
  0.00001885 -0.00052694  0.08101157  0.30796928  0.87516873  1.04605495  0.69086313 -0.15419031
  3
    -32.0480     -4.3728     -0.2240
*  f-type ANO's, max 5 functions can be used
    5    5
5.938678 1.503588 0.601435 0.240574 0.102252
  0.04443221 -0.01982415  0.06309812 -0.56884454  0.95170034
  0.14851212  0.20545270  0.67952058 -0.65570920 -1.21765427
  0.59813856  0.67568997 -0.09445950  1.22116898  1.26577658
  0.31264700 -0.57446537 -1.03285099 -1.25140668 -0.99571552
  0.16941465 -0.53252080  1.03126009  0.77904813  0.48787423
  0
*  g-type ANO's, max 3 functions can be used
    3    3
0.751793 0.300717 0.127815
  0.81041319 -0.76315980  0.64310229
  0.24706439  0.76070800 -1.39781300
  0.08486214  0.43823969  1.25812002
  0
*  h-type ANO's, max 2 functions can be used
    2    2
0.9022 0.3608
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Ce.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Ce Cerium atom                                                       *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2        *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Ce(1G,f1d1s2)  0.000  CASPT2  1/4                       *
*              Ce(3F,f1d1s2)  0.000  CASPT2  1/4                       *
*              Ce+(4I,f1d2)   0.000  CASPT2  1/4                       *
*              Ce(1G,f1d1s2)  0.010  CASPT2  1/4                       *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Ce,1G)     3F      IP                   *
* MB: 6s5p3d1f        	-8853.38854803   0.204   5.849  	       *
* DZP:7s6p3d2f1g      	-8853.55738367   0.238   5.657  	       *
* TZP:8s7p4d3f2g1h    	-8853.59719933   0.274   5.712  	       *
* QZP:9s8p5d4f3g2h    	-8853.62064182   0.229   5.711++  	       *
* large:12s11p8d7f4g2h	-8853.62754563   0.224   5.728++  	       *
* Primitive:           	-8853.63121540   0.272   5.731  	       *
* Expt (J averaged).                     0.240   5.980                 *
*++ An imaginary levelshift of 0.1 was used                            *
*Note: more accurate results requires spin-orbit coupling              *
*AN SOC calculation of the IP gives 5.53 eV (Expt. 5.54)               *
************************************************************************
Options
OrbitalEnergies
EndOptions
   58.00   5
*  s-type ANO's, max 12 functions can be used
   25    12
45191317.3 8375256.96 2008484.48 553938.141 170633.491
57400.9238 20779.2538 7989.27326 3225.20602 1356.51771
591.159645 263.327832 121.071763 57.6253036 27.9498725
13.7930970 6.72376354 3.22291959 1.49142031 0.59320372
0.23792043 0.08040999 0.02876124 0.01150450 0.00460118
  0.00032964 -0.00011665  0.00005317 -0.00002509  0.00001014 -0.00000304  0.00000846 -0.00001120  0.00001187 -0.00001659   0.00003524 -0.00001134
  0.00068489 -0.00024267  0.00011064 -0.00005222  0.00002109 -0.00000632  0.00001759 -0.00002326  0.00002463 -0.00003452   0.00007420 -0.00002361
  0.00179991 -0.00063904  0.00029144 -0.00013754  0.00005557 -0.00001665  0.00004638 -0.00006147  0.00006522 -0.00009100   0.00019139 -0.00006219
  0.00406582 -0.00144917  0.00066130 -0.00031218  0.00012611 -0.00003778  0.00010506 -0.00013877  0.00014666 -0.00020628   0.00045096 -0.00014122
  0.00910923 -0.00326929  0.00149344 -0.00070494  0.00028484 -0.00008538  0.00023809 -0.00031654  0.00033691 -0.00046711   0.00095075 -0.00031896
  0.01978345 -0.00718300  0.00328692 -0.00155305  0.00062733 -0.00018790  0.00052139 -0.00068519  0.00072024 -0.00102454   0.00236047 -0.00070407
  0.04288155 -0.01590114  0.00729993 -0.00344799  0.00139392 -0.00041801  0.00116973 -0.00156730  0.00168190 -0.00229392   0.00426621 -0.00156163
  0.09178232 -0.03531167  0.01630228 -0.00772274  0.00311972 -0.00093393  0.00257970 -0.00335371  0.00348454 -0.00508008   0.01298025 -0.00352742
  0.18622566 -0.07705323  0.03598333 -0.01704601  0.00690032 -0.00207120  0.00583277 -0.00792430  0.00862657 -0.01143721   0.01773615 -0.00775772
  0.31569904 -0.15042077  0.07188483 -0.03436101  0.01389451 -0.00415569  0.01138019 -0.01448183  0.01469925 -0.02254418   0.06882616 -0.01607065
  0.34839281 -0.21454441  0.10730159 -0.05146456  0.02093987 -0.00630571  0.01814649 -0.02578804  0.02933291 -0.03559030   0.01871306 -0.02391043
  0.15839633 -0.07202808  0.03539656 -0.01772309  0.00704257 -0.00203759  0.00406331 -0.00050669 -0.00497453 -0.00845758   0.17792677 -0.00623085
  0.00864270  0.42700530 -0.31797212  0.16969391 -0.06985828  0.02081039 -0.05414175  0.05935646 -0.04981602  0.11441103  -0.71068704  0.09994727
  0.00334174  0.57967474 -0.62065275  0.35144521 -0.14955223  0.04563960 -0.13985327  0.22122833 -0.27634535  0.28388234   0.48332636  0.19514679
 -0.00249361  0.15742410  0.03176063 -0.01705691  0.01035451 -0.00440696  0.04024942 -0.13631961  0.24167924 -0.09531468  -2.30741577 -0.13107252
  0.00166746  0.00608564  0.89813719 -0.96045983  0.46107662 -0.13939368  0.35968222 -0.34584187  0.24725753 -0.98351813   8.83029352 -1.38478846
 -0.00106330 -0.00070170  0.35776521 -0.39403837  0.21032910 -0.07097500  0.28907053 -0.68332604  1.02636800 -0.23222085 -14.84605341  3.32913035
  0.00060263  0.00040816  0.00641992  1.05054608 -0.80171399  0.27530444 -1.14616803  2.42468282 -3.92805420  4.46832279  14.49040454 -3.98165419
 -0.00028524 -0.00036406  0.00498852  0.48664741 -0.58118644  0.19532425 -0.07536401 -1.43813517  4.71695042 -7.23880097  -9.29190573  3.21469451
  0.00012367  0.00017308 -0.00183499 -0.00234159  0.96352814 -0.41481860  1.93568676 -1.76142537 -2.74469218  7.23431608   4.70312622 -2.39201713
 -0.00005840 -0.00007818  0.00073481  0.00696803  0.53804745 -0.51960293 -1.09501320  3.36237809  0.11204671 -5.90185991  -2.27554017  2.08286153
  0.00002734  0.00003801 -0.00035341 -0.00302178 -0.02269072  0.56623603 -1.16763419 -2.52039675  2.28426862  4.50386777   0.83679379 -2.43534063
 -0.00001635 -0.00002256  0.00021414  0.00186154  0.02262397  0.77229624  0.99220235  0.46880222 -3.60892659 -3.59464822   0.07393357  3.84756064
  0.00000877  0.00001222 -0.00011370 -0.00098820 -0.01068642 -0.04230791  0.21580085  0.65859660  2.45843921  1.77234419  -0.76846381 -4.71662626
 -0.00000265 -0.00000370  0.00003446  0.00030002  0.00330873  0.02710784  0.02580110  0.01956529 -0.22443096 -0.10704112   0.62519038  2.76727247
  6
  -1491.9358   -242.7605    -53.7364    -11.3842     -1.7384     -0.1689
* p-type functions, max 11 functions can be used
   22    11
3555062.42 524129.966 109980.949 28617.5242 8834.96472
3139.55221 1245.36053 536.789665 245.860493 117.583984
57.7776005 28.0566294 14.0640973 6.94695462 3.39735340
1.62215185 0.72992149 0.31474648 0.12199870 0.04879948
0.01951979 0.00780792
  0.00002528 -0.00001215  0.00000562 -0.00000208  0.00000083 -0.00000222  0.00000213 -0.00000361  0.00000412 -0.00000526  0.00000666
  0.00009290 -0.00004471  0.00002070 -0.00000767  0.00000305 -0.00000817  0.00000778 -0.00001313  0.00001526 -0.00002034  0.00002547
  0.00033077 -0.00015947  0.00007385 -0.00002738  0.00001090 -0.00002925  0.00002811 -0.00004834  0.00005379 -0.00006431  0.00008263
  0.00116774 -0.00056505  0.00026191 -0.00009704  0.00003855 -0.00010308  0.00009749 -0.00016150  0.00019534 -0.00028439  0.00034977
  0.00413010 -0.00200696  0.00093093 -0.00034548  0.00013768 -0.00037012  0.00035899 -0.00063030  0.00067026 -0.00069927  0.00093013
  0.01426056 -0.00700385  0.00325703 -0.00120693  0.00047908 -0.00127875  0.00119879 -0.00194371  0.00246666 -0.00394194  0.00476888
  0.04591457 -0.02291895  0.01069030 -0.00397346  0.00158514 -0.00426976  0.00417398 -0.00745393  0.00764832 -0.00703510  0.00971365
  0.12707685 -0.06576794  0.03093332 -0.01148364  0.00455593 -0.01215102  0.01131279 -0.01802141  0.02391211 -0.04130012  0.04949485
  0.27195408 -0.14786967  0.07028071 -0.02624391  0.01049147 -0.02836489  0.02812392 -0.05175385  0.05008512 -0.03519066  0.05332020
  0.38448390 -0.22145513  0.10687655 -0.03978925  0.01572781 -0.04165155  0.03725183 -0.05305788  0.08731803 -0.19573835  0.22316427
  0.27590119 -0.08299702  0.02826125 -0.01002254  0.00423179 -0.01244723  0.01781263 -0.05343687 -0.00676625  0.22941866 -0.23926142
  0.06674184  0.36171950 -0.24866283  0.10064947 -0.04123206  0.11647555 -0.12993465  0.29300470 -0.20373275 -0.16129035  0.04742766
  0.00048450  0.56408065 -0.43737455  0.17740980 -0.07027977  0.18815537 -0.15293692  0.14048704 -0.50725232  1.71470235 -1.84299704
  0.00107991  0.20154719  0.09956796 -0.06824172  0.02699945 -0.08407313  0.04391812  0.09250046  0.78192838 -4.18989173  5.04667931
 -0.00069879  0.00935151  0.69677739 -0.40484260  0.17883148 -0.55927081  0.73725211 -2.03516215  1.22987566  4.95551204 -6.53762859
  0.00028142  0.00236661  0.36807766 -0.20486927  0.07554467 -0.08201804 -0.41063604  3.11360912 -3.82519707 -3.65532950  5.57799563
 -0.00014590 -0.00092059  0.02432152  0.52283848 -0.29833139  1.43433261 -1.21993382 -1.65757295  4.83076301  1.87257366 -3.87273642
  0.00006952  0.00040688  0.00288280  0.60256179 -0.34859699 -0.77248641  1.85895661 -0.59077607 -4.31847298 -0.52923475  2.60727984
 -0.00003334 -0.00019988 -0.00127646  0.10930138  0.34238719 -0.81468352 -0.79876555  2.08986241  3.38642182 -0.49327757 -2.09417457
  0.00001794  0.00010834  0.00069002 -0.00568575  0.72244307  0.49649828 -0.82298811 -2.27239394 -2.29035780  1.46419330  2.15462281
 -0.00000858 -0.00005176 -0.00033804  0.00297317  0.12316783  0.39404419  1.13186818  1.19357051  0.85704545 -2.13651687 -2.12113457
  0.00000272  0.00001642  0.00010801 -0.00087118  0.01314713  0.03584077  0.05112408 -0.00508332  0.08363012  1.54645200  1.29771036
  4
   -217.4970    -45.4869     -8.6048     -0.9810
* d-type functions, max 8 functions can be used
   15    8
3225.20602 1356.51771 591.159645 263.327832 121.071763
57.6253036 27.9498725 13.7930970 6.72376354 3.22291959
1.49142031 0.59320372 0.23792043 0.08040999 0.03216400
   0.00036080 -0.00016620  0.00004409 -0.00007147  0.00007776 -0.00013133  0.00008703 -0.00016687
   0.00123163 -0.00055891  0.00014018 -0.00018987  0.00006681 -0.00001301  0.00033155  0.00227925
   0.00662465 -0.00306843  0.00081209 -0.00130251  0.00136527 -0.00226351  0.00159650 -0.00218411
   0.02845879 -0.01313762  0.00336248 -0.00485335  0.00305479 -0.00356512  0.00743949  0.03167347
   0.09785454 -0.04626124  0.01218471 -0.01904005  0.01818617 -0.02892791  0.02450426  0.00113625
   0.24200500 -0.11483112  0.02953527 -0.04291408  0.02802238 -0.03423785  0.06678471  0.27150942
   0.38936628 -0.18059733  0.04792523 -0.07810408  0.08414707 -0.14180477  0.10632786 -0.10691633
   0.33994842 -0.09401009  0.01890221 -0.02227128 -0.01658805  0.06043388  0.08776007  1.03642818
   0.11412511  0.26153366 -0.07854484  0.10097943 -0.00042718 -0.04560567 -0.34534499 -3.34732470
   0.00745890  0.51948624 -0.17237288  0.34389634 -0.53037473  1.04113855 -0.70664249  4.09045294
   0.00064083  0.33156886 -0.03647479 -0.02620654  0.44474723 -1.61517985  1.96103201 -2.75913495
  -0.00028169  0.05218106  0.30323193 -0.92281983  0.68530014  0.76178776 -2.24051517  1.44773448
   0.00011977 -0.00286709  0.53592531  0.17958719 -1.14895121  0.37671629  1.93492095 -0.78776296
  -0.00004618  0.00140086  0.35235101  0.60963522  0.31577262 -1.19890838 -1.52812460  0.41326352
   0.00001878 -0.00052118  0.01470508  0.11296449  0.62943760  1.09237771  0.90243804 -0.18685041
  2
    -33.5802     -4.3988
* f-type functions, max 7 functions can be used
   11    7
117.583984 57.7776005 28.0566294 14.0640973 6.94695462
3.39735340 1.62215185 0.72992149 0.31474648 0.12589859
0.05035943
  0.00309537 -0.00221909  0.00167961 -0.00004632  0.00011156 -0.00385498  0.01957749
  0.01021691 -0.00782243  0.00916299  0.01331996 -0.01487988 -0.00691683  0.00130854
  0.03772998 -0.02704796  0.02017686 -0.00157197  0.00360747 -0.04135058  0.23857542
  0.09822897 -0.07485604  0.08354679  0.10948932 -0.12054697 -0.06211994 -0.03001502
  0.20982815 -0.15326940  0.11853833  0.00932610 -0.02339906 -0.32909579  1.51925156
  0.29951076 -0.23153993  0.31645181  0.53277106 -0.63632129 -0.32803121 -2.77603283
  0.33498447 -0.19145045  0.03403136 -0.62207577  1.31147479  1.63356753  2.30742877
  0.27034456  0.29209375 -0.85156873 -0.49439144 -0.79841514 -2.09642190 -1.44998084
  0.14048340  0.47519449  0.14783736  1.13452750 -0.23894871  1.89828764  0.84757685
  0.03460312  0.33147647  0.56619418 -0.44302012  1.07524588 -1.45102155 -0.44860633
  0.00678382  0.07352276  0.18831028 -0.48767237 -1.06044340  0.77791367  0.17966787
  1
    -0.3145
* g-type functions, max 4 functions can be used
   4  4
2.276372 0.910549 0.3642196 0.145688
  0.14456565 -0.33959696  1.00795164 -0.71491960
  0.64396196 -0.51436137 -0.69289313  1.22067665
  0.36402981  0.66815373 -0.17650417 -1.42804365
  0.06626818  0.41247185  0.63053266  1.04460899
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.0926588 .43706352
  0.74915516 -0.89650163
  0.37997587  1.10479272
  0
************************************************************************
/Pr.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Pr Praseodymium atom                                                 *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2        *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Pr(4I,f3s2)    0.000  CASPT2  1/4                       *
*              Pr(4I,f2d1s2)  0.000  CASPT2  1/4                       *
*              Pr+(5I,f3s1)   0.000  CASPT2  1/4                       *
*              Pr(4I,f3s2)    0.010  CASPT2  1/4                       *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Pr,4I)  4I,f2d1s2   IP                  *
* MB: 6s5p3d1f        	-9229.82255291  -0.066   5.085  	       *
* DZP:7s6p3d2f1g      	-9230.05528455   0.690   5.305  	       *
* TZP:8s7p4d3f2g1h     	-9230.11592861   0.652   5.349  	       *
* QZP:9s8p5d4f3g2h    	-9230.13127839   0.588   5.337  	       *
* large:12s11p8d7f4g2h	-9230.14563185   0.595   5.348  	       *
* Primitive:           	-9230.14610250   0.594   5.349  	       *
* Expt (J averaged).                     0.495   5.473                 *
************************************************************************
Options
OrbitalEnergies
EndOptions
   59.00   5
* s-type functions, max 12 functions can be used
   25   12
45930612.7 8598448.44 2075998.45 575022.132 177618.160
59841.4657 21675.9942 8333.65735 3362.45594 1413.10085
615.297422 273.930697 125.903890 59.9229241 29.0847945
14.3699569 7.00674645 3.35821993 1.55125993 0.61186856
0.24356801 0.09742720 0.03897088 0.01558835 0.00623534
  0.00034696 -0.00012328  0.00005639 -0.00002663  0.00001066 -0.00000322  0.00000823 -0.00001248  0.00001653 -0.00001571  0.00001337  -0.00003493
  0.00070918 -0.00025231  0.00011544 -0.00005452  0.00002183 -0.00000658  0.00001684 -0.00002551  0.00003379 -0.00003224  0.00002768  -0.00007219
  0.00185922 -0.00066282  0.00030336 -0.00014326  0.00005736 -0.00001730  0.00004431 -0.00006718  0.00008907 -0.00008437  0.00007128  -0.00018658
  0.00417180 -0.00149315  0.00068378 -0.00032301  0.00012931 -0.00003900  0.00009973 -0.00015092  0.00019973 -0.00019164  0.00016656  -0.00043325
  0.00930558 -0.00335387  0.00153754 -0.00072625  0.00029083 -0.00008773  0.00022498 -0.00034167  0.00045366 -0.00042529  0.00035079  -0.00092330
  0.02010112 -0.00732989  0.00336612 -0.00159154  0.00063714 -0.00019210  0.00049026 -0.00073993  0.00097690 -0.00095420  0.00086117  -0.00222309
  0.04333537 -0.01614034  0.00743658 -0.00351503  0.00140831 -0.00042496  0.00109351 -0.00166770  0.00222310 -0.00202780  0.00156376  -0.00418039
  0.09223160 -0.03564311  0.01651509 -0.00782899  0.00313443 -0.00094468  0.00240026 -0.00360178  0.00473163 -0.00480089  0.00466541  -0.01188140
  0.18629970 -0.07740988  0.03628373 -0.01720139  0.00690084 -0.00208383  0.00539544 -0.00829232  0.01113395 -0.00966293  0.00647200  -0.01792731
  0.31512602 -0.15062531  0.07224237 -0.03455780  0.01384950 -0.00417150  0.01050867 -0.01559150  0.02029374 -0.02218558  0.02440534  -0.06094869
  0.34800426 -0.21432576  0.10756373 -0.05163283  0.02081920 -0.00630259  0.01666848 -0.02628252  0.03611599 -0.02632406  0.00715460  -0.02757816
  0.15881983 -0.07114545  0.03481308 -0.01742347  0.00685789 -0.00201470  0.00371102 -0.00281722  0.00034621 -0.02309477  0.06284669  -0.13895752
  0.00879262  0.42789505 -0.32059271  0.17142353 -0.06995002  0.02102354 -0.05031636  0.06935817 -0.08564766  0.14616937 -0.24749374   0.59019625
  0.00333453  0.57906891 -0.62328146  0.35395359 -0.14926476  0.04570541 -0.12850928  0.21641521 -0.31627215  0.14709242  0.16863558  -0.25926741
 -0.00250021  0.15640432  0.03832242 -0.02261037  0.01277502 -0.00485463  0.03668360 -0.10270561  0.19674640  0.18733479 -0.86715127   1.82485904
  0.00167585  0.00603732  0.90145354 -0.97162630  0.46216304 -0.14123429  0.33569826 -0.45305708  0.62859412 -1.55119436  3.15659893  -8.03936817
 -0.00106794 -0.00077469  0.35261120 -0.37271430  0.19515248 -0.06527079  0.26206373 -0.56229086  0.80546714  1.05626061 -4.88834261  14.27781358
  0.00060607  0.00048155  0.00573194  1.04988791 -0.79058254  0.27046244 -1.07849925  2.30945958 -4.59087004  2.44042300  4.02566684 -14.78280651
 -0.00028976 -0.00036997  0.00473830  0.47678510 -0.55730695  0.19061508  0.03039087 -1.21933234  5.99420961 -5.44370580 -1.64545396  10.38346326
  0.00013177  0.00018074 -0.00177709 -0.00019048  0.92866229 -0.40264625  1.51650155 -2.10932086 -3.96820464  6.63856467 -0.39079117  -6.40854503
 -0.00007350 -0.00010838  0.00093595  0.00921592  0.56046115 -0.52434564 -0.47789788  3.74614932  0.71634979 -7.12507446  1.93290340   4.74460736
  0.00004249  0.00006160 -0.00053273 -0.00444659 -0.03990801  0.33380874 -1.42907612 -2.19871669  2.37925623  6.53467304 -3.44837739  -3.82761654
 -0.00002344 -0.00003407  0.00028313  0.00264405  0.03770645  0.86732240  0.43827278 -0.48619222 -3.40244414 -4.48436169  4.77219482   3.15897243
  0.00001095  0.00001601 -0.00013663 -0.00115797 -0.01214646  0.10969432  0.80632935  1.15580762  1.90875522  1.47760024 -4.97956824  -2.31897260
 -0.00000316 -0.00000462  0.00003918  0.00033999  0.00387704  0.00222955 -0.06998679 -0.07909201 -0.11526557  0.29255472  2.72994272   1.02139434
  6
  -1548.9628   -253.3342    -56.3558    -11.9257     -1.7833     -0.1675
* p-type functions, max 11 functions can be used
   22    11
3874286.95 573050.982 120213.601 31189.8659 9581.57756
3386.03768 1336.42201 573.487150 261.545097 124.488433
60.8649496 29.4359584 14.7004768 7.24802857 3.50824428
1.65430979 0.74257092 0.31537233 0.12614893 0.05045957
0.020183820 .00807353
  0.00002545 -0.00001229  0.00000569 -0.00000208  0.00000088 -0.00000245  0.00000229 -0.00000375  0.00000400 -0.00000133  0.00000800
  0.00009257 -0.00004477  0.00002073 -0.00000758  0.00000319 -0.00000892  0.00000832 -0.00001357  0.00001474 -0.00000508  0.00003016
  0.00032663 -0.00015822  0.00007329 -0.00002680  0.00001129 -0.00003164  0.00002974 -0.00004887  0.00005063 -0.00001603  0.00009809
  0.00114255 -0.00055546  0.00025754 -0.00009410  0.00003957 -0.00011049  0.00010230 -0.00016586  0.00018810 -0.00006949  0.00040325
  0.00401169 -0.00195864  0.00090865 -0.00033244  0.00014025 -0.00039400  0.00037354 -0.00061869  0.00060784 -0.00017213  0.00109824
  0.01379241 -0.00680456  0.00316555 -0.00115694  0.00048599 -0.00135424  0.00124334 -0.00200079  0.00238935 -0.00095008  0.00540132
  0.04442570 -0.02227035  0.01038799 -0.00380611  0.00160759 -0.00452620  0.00432428 -0.00721232  0.00677749 -0.00171995  0.01149545
  0.12377652 -0.06428922  0.03024836 -0.01107572  0.00464971 -0.01294143  0.01180510 -0.01890116  0.02361572 -0.00994844  0.05594374
  0.26831367 -0.14637506  0.06955955 -0.02559755  0.01083616 -0.03063376  0.02966163 -0.05011505  0.04382453 -0.00887538  0.06611554
  0.38609776 -0.22330105  0.10787254 -0.03963212  0.01657398 -0.04577397  0.04029048 -0.06231669  0.09476045 -0.04834307  0.25603203
  0.28171782 -0.08902869  0.03126286 -0.01093711  0.00489471 -0.01525699  0.02018870 -0.04060805 -0.02746754  0.05140261 -0.23989330
  0.06860425  0.36247597 -0.25001346  0.09952493 -0.04328557  0.12817592 -0.13916436  0.26119920 -0.13189095 -0.04564640  0.02402152
  0.00049890  0.56793454 -0.44169016  0.17680317 -0.07419641  0.20771148 -0.17144822  0.25322131 -0.66730359  0.45622125 -2.27774886
  0.00106538  0.19925098  0.11321879 -0.07439160  0.03133701 -0.09752620  0.06741511 -0.14423737  1.14754519 -1.00453484  6.13716247
 -0.00066019  0.00891917  0.70505319 -0.40060438  0.19136439 -0.65361046  0.84949040 -1.79073477  0.55846682  0.98409010 -7.80947494
  0.00027943  0.00181688  0.35379045 -0.18884415  0.06229291  0.06513274 -0.75045594  3.16371806 -3.09828572 -0.41436920  6.57426332
 -0.00014477 -0.00077077  0.02114319  0.52402136 -0.32144920  1.40715009 -0.84876134 -2.09258192  4.38170195 -0.23953197 -4.39946270
  0.00006693  0.00036623  0.00448644  0.59620582 -0.32264145 -0.85719487  1.83677730 -0.08264220 -4.31519327  0.78531287  2.71824749
 -0.00003536 -0.00017580 -0.00155311  0.10441970  0.32118721 -0.77246074 -1.09919640  1.77026627  3.65241043 -1.38283714 -1.75723651
  0.00001835  0.00009486  0.00087947 -0.00013023  0.73970025  0.58140009 -0.60516768 -2.23772465 -2.56202051  2.16917221  1.22713276
 -0.00000872 -0.00004492 -0.00042778  0.00070640  0.11865928  0.31408866  1.15499186  1.35626032  1.07045270 -2.77105701 -0.81137909
  0.00000276  0.00001423  0.00013601 -0.00014205  0.00984201  0.00424899 -0.04697398 -0.08803603  0.02635541  1.98814418  0.36656064
  4
   -226.8170    -47.7300     -9.0095     -0.9912
* d-type functions, max 8 functions can be used
   15    8
3362.45594 1413.10085 615.297422 273.930697 125.903890
59.9229241 29.0847945 14.3699569 7.00674645 3.35821993
1.55125993 0.61186856 0.24356801 0.08175098 0.03270039
  0.00036663 -0.00016926  0.00004676 -0.00007291  0.00007109 -0.00011099  0.00009805 -0.00016755
  0.00124515 -0.00056626  0.00014686 -0.00018785  0.00006905 -0.00005902  0.00032558  0.00221426
  0.00668597 -0.00310423  0.00085533 -0.00131904  0.00124510 -0.00192374  0.00177719 -0.00221959
  0.02869277 -0.01327717  0.00352205 -0.00483455  0.00289610 -0.00374336  0.00759972  0.03062131
  0.09870339 -0.04678918  0.01281669 -0.01921314  0.01668384 -0.02521088  0.02673423 -0.00023023
  0.24387738 -0.11602335  0.03093393 -0.04276232  0.02644855 -0.03491587  0.06793459  0.25936023
  0.39087217 -0.18165947  0.05023508 -0.07892702  0.07695447 -0.12033681  0.11631668 -0.11579942
  0.33786911 -0.09046401  0.01829993 -0.01935233 -0.01254649  0.03454907  0.08274963  1.07508471
  0.11135163  0.26869220 -0.08294386  0.09820989 -0.00631759  0.00043305 -0.33169953 -3.38483654
  0.00676858  0.51732108 -0.18026273  0.35495464 -0.49436991  0.86722308 -0.81116762  4.10984719
  0.00049408  0.32742637 -0.03086015 -0.05272988  0.43861494 -1.30769222  2.10653617 -2.74911831
 -0.00029694  0.05251540  0.33143284 -0.92267101  0.58831896  0.39694918 -2.29777055  1.41683024
  0.00012045 -0.00290666  0.52700253  0.23199108 -1.00695742  0.70602000  1.88027997 -0.75056578
 -0.00004725  0.00152570  0.34066334  0.59603231  0.17239673 -1.40553418 -1.36108730  0.37020928
  0.00001914 -0.00056097  0.00551071  0.10810672  0.74717976  1.14856474  0.72737865 -0.15376946
  3
    -35.4334     -4.6534     -0.1000
* f-type functions, max 7 functions can be used
   11    7
124.488433 60.8649496 29.4359584 14.7004768 7.24802857
3.50824428 1.65430979 0.74257092 0.31537233 0.12614893
0.05045957
  0.00314922 -0.00253177  0.00191557 -0.00041385  0.00091117 -0.00733582  0.01746076
  0.01061535 -0.00898279  0.01019277 -0.00513587  0.01648876 -0.01373825  0.01317868
  0.03957776 -0.03190847  0.02400945 -0.00513478  0.01084271 -0.08965027  0.22517695
  0.10310920 -0.08681879  0.09350676 -0.04517951  0.14114454 -0.13945723  0.13735647
  0.21890239 -0.17201866  0.13248476 -0.03290903  0.05970432 -0.47309102  1.05507482
  0.31319851 -0.23513735  0.31320721 -0.18674370  0.56700068  0.07163298 -2.47992822
  0.33820074 -0.12662095 -0.05722087  0.17471946 -1.02982714  1.35645866  2.44016592
  0.25752680  0.32902945 -0.76723694  0.23407470 -0.02245109 -1.95749735 -1.73173188
  0.13177956  0.44215744  0.16885305 -0.15117870  1.20679248  1.66831271  1.06928412
 -0.00458906  0.35155096  0.55480183 -0.73082764 -1.30556992 -1.03653754 -0.54828078
  0.02734621  0.03035645  0.21171268  1.22426428  0.57199378  0.36120304  0.18278624
  1
     -0.3469
* g-type functions, max 4 functions can be used
    4    4
2.840405 1.136162 0.454465 0.181786
  0.20750136 -0.49472113  0.91531469 -0.73327667
  0.54975822 -0.37035411 -0.69658886  1.31330688
  0.42278944  0.57116729 -0.21673697 -1.44825735
  0.07942438  0.41548047  0.72616243  0.97829306
  0
*  h-type ANO's, max 2 functions can be used
    2    2
1.363394 0.545358
  0.70371057 -0.93259909
  0.43437085  1.08456056
  0
************************************************************************
/Nd.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Nd Neodymium atom                                                    *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2        *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Nd(5Ig,f4s2)    0.000  CASPT2  1/4  no active 5d        *
*              Nd(5Lu,f3d1s2)  0.000  CASPT2  1/4                      *
*              Nd+(6Ig,f4s1)   0.000  CASPT2  1/4  no active 5d        *
*              Nd(5Ig,f3s2)    0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Nd,1G)      5Lu      IP(6Ig)           *
* MB: 6s5p3d1f          -9616.11552904     1.108   5.190	       *
* DZP:7s6p3d2f1g        -9616.34773676     1.038   5.472	       *
* TZP:8s7p4d3f2g1h      -9616.42696882     0.851   5.453	       *
* QZP:9s8p5d4f3g2h      -9616.44728268     0.760   5.473	       *
* large:12s11p8d7f4g2h  -9616.46771163     0.735   5.493	       *
* Primitive:            -9616.47191973     0.931   5.459	       *
* Expt (J averaged).                       0.845   5.510               *
************************************************************************
Options
OrbitalEnergies
EndOptions
   60.00   5
* s-type functions, max 12 functions can be used
   25   12
46423811.4 8793995.87 2140753.57 596157.962 184797.310
62395.6575 22629.0774 8704.47094 3511.77776 1475.14185
641.917417 285.711385 131.279210 62.4821754 30.3476501
15.0097769 7.32311142 3.51071425 1.61987456 0.63444357
0.25377742 0.10151097 0.04060439 0.01624175 0.00649670
  0.00036636 -0.00013070  0.00006029 -0.00002779  0.00001115 -0.00000330  0.00000641 -0.00001336  0.00001146 -0.00001980  0.00001585  -0.00003729
  0.00073475 -0.00026249  0.00012109 -0.00005582  0.00002240 -0.00000663  0.00001287 -0.00002682  0.00002298 -0.00003978  0.00003212  -0.00007555
  0.00192140 -0.00068782  0.00031742 -0.00014631  0.00005872 -0.00001738  0.00003377 -0.00007041  0.00006042 -0.00010429  0.00008288  -0.00019510
  0.00427903 -0.00153794  0.00071015 -0.00032744  0.00013139 -0.00003889  0.00007547 -0.00015713  0.00013455 -0.00023334  0.00019070  -0.00044826
  0.00950043 -0.00343857  0.00158951 -0.00073284  0.00029415 -0.00008708  0.00016935 -0.00035355  0.00030392 -0.00052266  0.00040588  -0.00095663
  0.02040064 -0.00747122  0.00345971 -0.00159667  0.00064067 -0.00018958  0.00036733 -0.00076333  0.00065169 -0.00113767  0.00096536  -0.00226650
  0.04372477 -0.01635645  0.00759945 -0.00350626  0.00140804 -0.00041697  0.00081299 -0.00170265  0.00147051 -0.00250436  0.00182481  -0.00431334
  0.09249901 -0.03590278  0.01677550 -0.00776262  0.00311487 -0.00092140  0.00177925 -0.00368152  0.00312312 -0.00553203  0.00506830  -0.01188576
  0.18598002 -0.07758191  0.03667181 -0.01697208  0.00682418 -0.00202223  0.00396171 -0.00834612  0.00727018 -0.01216690  0.00780100  -0.01855342
  0.31405178 -0.15050147  0.07278614 -0.03399233  0.01365080 -0.00403563  0.00774163 -0.01588433  0.01330688 -0.02429281  0.02552426  -0.05985451
  0.34775327 -0.21395674  0.10824723 -0.05073991  0.02049951 -0.00608908  0.01212612 -0.02605716  0.02333759 -0.03686901  0.01261409  -0.03137818
  0.16005612 -0.07153337  0.03512899 -0.01714092  0.00675145 -0.00194979  0.00297363 -0.00406643  0.00080188 -0.01143558  0.05723140  -0.13047762
  0.00917877  0.42645629 -0.32284035  0.16896179 -0.06893022  0.02033752 -0.03750215  0.07301756 -0.05632600  0.12749779 -0.23766675   0.56377446
  0.00330961  0.57953368 -0.62959559  0.35062981 -0.14767434  0.04433818 -0.09259888  0.20984981 -0.20125749  0.28287701  0.10121837  -0.18995583
 -0.00249468  0.15706448  0.03965093 -0.02418251  0.01350184 -0.00491296  0.02293263 -0.08327643  0.11566567 -0.03251015 -0.77614201   1.74986588
  0.00167580  0.00609185  0.91420985 -0.97219623  0.45782610 -0.13717823  0.25154537 -0.48914552  0.38629210 -1.18294439  2.96655063  -8.07254091
 -0.00106617 -0.00077889  0.35485857 -0.35878058  0.18477737 -0.06043246  0.17707527 -0.49677120  0.57113943 -0.08394547 -4.04586281  14.47589728
  0.00060283  0.00044854 -0.00566931  1.05337968 -0.77648505  0.25862681 -0.73577263  2.11734439 -2.68130904  4.51218636  2.05927236 -15.06053402
 -0.00028643 -0.00039090 -0.00043793  0.47452088 -0.53931402  0.17881363 -0.04972397 -0.88804846  2.71535179 -7.16920191  0.99365058  10.61487834
  0.00013035  0.00018148 -0.00190908 -0.00305699  0.90089068 -0.37326388  1.03732797 -2.21705380 -0.23879048  6.71665460 -3.36076396  -6.63488022
 -0.00007349 -0.00011008  0.00070519  0.00693358  0.56926121 -0.50063250  0.01236560  2.94285043 -2.60908233 -4.91570499  5.28429020   4.96286829
  0.00004239  0.00006245 -0.00046828 -0.00418444 -0.03453874  0.25997876 -1.22288798 -0.69936614  3.93801892  2.12630254 -6.68569865  -3.89611462
 -0.00002337 -0.00003420  0.00023657  0.00235405  0.03817730  0.85842916 -0.22738019 -1.18728538 -2.45579788  0.53378578  6.94705598   2.97595079
  0.00001091  0.00001622 -0.00011969 -0.00107124 -0.01086352  0.15280779  0.99528617  0.68497694 -0.33178309 -1.88297745 -5.40697730  -1.90492888
 -0.00000315 -0.00000467  0.00003367  0.00031717  0.00375625  0.02113332  0.17427336  0.36318426  1.13313776  1.21199037  2.27691476   0.71210201
  6
  -1607.2607   -264.1989    -59.0565    -12.4952     -1.8514     -0.1737
* p-type functions, max 11 functions can be used
   22   11
4275119.49 635349.261 133347.642 34508.6695 10547.5564
3705.31500 1454.48350 621.173957 282.059831 133.641942
65.0608992 31.3890844 15.6316425 7.70588891 3.71239929
1.74107942 0.77891246 0.31156498 0.12462599 0.04985040
0.01994016 0.00797606
  0.00002534 -0.00001229  0.00000571 -0.00000205  0.00000082 -0.00000181  0.00000219 -0.00000412  0.00000422 -0.00000179  0.00000782
  0.00009106 -0.00004421  0.00002056 -0.00000738  0.00000294 -0.00000650  0.00000787 -0.00001473  0.00001534 -0.00000663  0.00002903
  0.00031790 -0.00015462  0.00007191 -0.00002583  0.00001030 -0.00002280  0.00002774 -0.00005233  0.00005253 -0.00002163  0.00009433
  0.00109978 -0.00053681  0.00024990 -0.00008980  0.00003576 -0.00007889  0.00009518 -0.00017657  0.00019039 -0.00008582  0.00037745
  0.00382723 -0.00187610  0.00087373 -0.00031398  0.00012530 -0.00027785  0.00033977 -0.00064770  0.00062278 -0.00024108  0.00104348
  0.01308720 -0.00648050  0.00302711 -0.00108859  0.00043324 -0.00095399  0.00114533 -0.00210395  0.00236869 -0.00111989  0.00496408
  0.04216739 -0.02120773  0.00992877 -0.00357143  0.00142649 -0.00316940  0.00389388 -0.00749186  0.00694223 -0.00253232  0.01089927
  0.11847700 -0.06167184  0.02913033 -0.01049916  0.00417718 -0.00918858  0.01099282 -0.02006095  0.02344665 -0.01150933  0.05154970
  0.26128253 -0.14276554  0.06806625 -0.02457157  0.00982985 -0.02191674  0.02713875 -0.05305082  0.04652015 -0.01531874  0.06551621
  0.38619620 -0.22402960  0.10871781 -0.03939770  0.01564295 -0.03420025  0.04018225 -0.07061275  0.09639890 -0.05392441  0.24427088
  0.29175933 -0.10161187  0.03824010 -0.01301077  0.00535775 -0.01283885  0.01873082 -0.04586272 -0.01286813  0.03797548 -0.20276450
  0.07400408  0.35009810 -0.24291620  0.09429216 -0.03860302  0.09023234 -0.12106657  0.27204614 -0.15357960 -0.00616083  0.01110769
  0.00073737  0.57482881 -0.44914935  0.17854204 -0.07114535  0.15508174 -0.17563318  0.29784184 -0.66986217  0.47227637 -2.28127944
  0.00113178  0.20714654  0.10129541 -0.07127970  0.02915215 -0.07050142  0.08072010 -0.20183709  1.10856072 -0.93960780  6.06725915
 -0.00068922  0.01028842  0.70707214 -0.38605817  0.16796609 -0.41986720  0.62176383 -1.67996398  0.66392156  0.51456318 -7.66236858
  0.00028539  0.00178203  0.35920651 -0.20377493  0.08305243 -0.10785918 -0.19057636  2.69689910 -3.07389680  0.49614195  6.39135863
 -0.00014173 -0.00064950  0.02186540  0.53536534 -0.32348920  1.08998714 -1.27438779 -1.19441320  3.90696205 -1.29323671 -4.09281613
  0.00006391  0.00030402  0.00419905  0.61233541 -0.30837668 -0.40642839  1.50145423 -0.96999106 -3.54513447  1.87954676  2.45290251
 -0.00003550 -0.00015530 -0.00166409  0.07737472  0.33475912 -0.80365694 -0.13069418  2.15434136  2.71181936 -2.56739896 -1.64551798
  0.00001886  0.00008559  0.00093012  0.01013092  0.66639710  0.17968327 -1.20314354 -1.85794855 -1.26981467  3.23618729  1.09886664
 -0.00000902 -0.00004079 -0.00045571 -0.00436750  0.16936329  0.54460585  0.86415275  0.60127965 -0.19578743 -3.28679975 -0.64349446
  0.00000286  0.00001296  0.00014556  0.00153838  0.05060322  0.19282201  0.29456548  0.22062520  0.59237671  1.87230138  0.24233297
  4
   -236.3657    -50.0327     -9.4298     -1.0202
* d-type functions, max 8 functions can be used
   15    8
3511.77776 1475.14185 641.917417 285.711385 131.279210
62.4821754 30.3476501 15.0097769 7.32311142 3.51071425
1.61987456 0.63444357 0.25076317 0.08337747 0.03335099
  0.00037876 -0.00015309  0.00005297 -0.00006934  0.00007276 -0.00008936  0.00012068 -0.00002853
  0.00127837 -0.00050824  0.00016370 -0.00017941  0.00008970 -0.00010098  0.00045064 -0.00179125
  0.00685058 -0.00278656  0.00096065 -0.00124574  0.00127346 -0.00156027  0.00219829 -0.00104358
  0.02937274 -0.01190433  0.00392667 -0.00458428  0.00324706 -0.00383812  0.01014737 -0.02919094
  0.10123103 -0.04213654  0.01437997 -0.01818001  0.01735256 -0.02113533  0.03388263 -0.03699001
  0.25030499 -0.10460765  0.03458385 -0.04064687  0.02956056 -0.03514213  0.09046611 -0.25377013
  0.40046697 -0.16306979  0.05654112 -0.07458209  0.07814330 -0.09648528  0.13539364 -0.03421445
  0.34074455 -0.07145031  0.01944264 -0.01772067 -0.00856126  0.01059127  0.10116068 -0.63230205
  0.09594640  0.27883220 -0.09312351  0.09634184 -0.03622357  0.04867258 -0.50316699  2.88760774
 -0.01936862  0.51576350 -0.20550177  0.33414142 -0.48203453  0.62426048 -0.65791320 -3.86419013
 -0.01578714  0.32409213 -0.02443580 -0.06956814  0.53562717 -0.82873382  2.07457911  2.74340001
 -0.00291012  0.05222802  0.41125239 -0.85553251  0.35150504 -0.19005627 -2.24627273 -1.47363975
  0.00026588 -0.00292108  0.50345172  0.22072354 -0.74212750  1.16402768  1.69594092  0.78578684
 -0.00012486  0.00156413  0.27550665  0.69474750 -0.08355930 -1.62798157 -1.00942850 -0.37222581
  0.00004755 -0.00057432  0.02558123  0.04233717  0.91401955  1.18708783  0.40241242  0.14223000
  2
    -37.3207     -4.9161
* f-type functions, max 7 functions can be used
   11    7
133.641942 65.0608992 31.3890844 15.6316425 7.70588891
3.71239929 1.74107942 0.77891246 0.32737967 0.13095187
0.05238075
  0.00308432 -0.00271706  0.00220267 -0.00003724  0.00258437 -0.00909020  0.01442476
  0.01060267 -0.00965408  0.01120050 -0.00074428  0.01783390 -0.01553781  0.03502500
  0.04013250 -0.03552332  0.02900896 -0.00058397  0.03383753 -0.11659698  0.19138185
  0.10500651 -0.09548874  0.10537920 -0.00676998  0.16104490 -0.16148708  0.31998804
  0.22300929 -0.19150875  0.15901557 -0.00486082  0.17333973 -0.56340684  0.57786442
  0.31948567 -0.24332584  0.31281804 -0.02544226  0.41323774  0.52679338 -2.08704501
  0.33824990 -0.09311464 -0.16284176  0.03292041 -1.08003733  0.79139331  2.40792584
  0.25295787  0.36003013 -0.71313785 -0.05238476  0.18547206 -1.65342787 -1.87541844
  0.12454814  0.44293816  0.20550623  0.19911882  1.00715873  1.60879980  1.21542811
 -0.00963779  0.34276698  0.77426969 -0.75117325 -1.09460298 -1.04692727 -0.64441537
  0.02681389 -0.05874619 -0.15837607  1.32043654  0.32958841  0.32587664  0.20712998
  1
      -.4252
* g-type functions, max 4 functions can be used
    4    4
3.244517 1.297807 0.519122 0.207649
  0.25656739 -0.67482025  0.80787327 -0.69959456
  0.50498705 -0.18568319 -0.78549983  1.32018941
  0.43782374  0.56659623 -0.10078586 -1.45826055
  0.07918903  0.30156598  0.77700862  0.98099311
  0
*  h-type ANO's, max 2 functions can be used
    2    2
1.557368 0.622946
  0.67638978 -0.95259793
  0.46561804  1.07151565
  0
************************************************************************
/Pm.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Pm Promethium atom                                                   *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,6p orbitals. 5s,5p correlated in CASPT2           *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Pm(6Hu,f5s2)    0.000  CASPT2  1/4                      *
*              Pm(6Fu,f5s2)    0.000  CASPT2  1/4                      *
*              Pm+(7Hu,f5s1)   0.000  CASPT2  1/4                      *
*              Pm(6Hu,f5s2)    0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Pm,6Hu)       6Fu    IP(7Hu)           *
* MB: 6s5p3d1f         -10012.33549615       0.649    5.260	       *
* DZP:7s6p3d2f1g       -10012.57957042       0.586    5.426	       *
* TZP:8s7p4d3f2g1h     -10012.66939041       0.529    5.428	       *
* QZP:9s8p5d4f3g2h     -10012.69258321       0.547    5.408	       *
* large:12s11p8d7f4g2h -10012.71540680       0.555    5.428	       *
* Primitive:           -10012.7168617995     0.570    5.487	       *
* Expt (J averaged).                         0.517    5.522            *
************************************************************************
Options
OrbitalEnergies
EndOptions
   61.00   5
* s-type functions, max 12 functions can be used
   25   12
47141420.5 9019630.25 2210953.17 618449.153 192254.419
65021.1229 23600.5179 9079.69850 3661.89574 1537.13015
668.352188 297.323783 136.548154 64.9781522 31.5757304
15.6307482 7.62728486 3.65581644 1.68413656 0.65458569
0.26183428 0.10473371 0.04189348 0.01675739 0.00670295
  0.00038558 -0.00013813  0.00006357 -0.00003023  0.00001176 -0.00000340  0.00000790 -0.00001481  0.00001182 -0.00002197  0.00001924  -0.00003794
  0.00076039 -0.00027277  0.00012557 -0.00005971  0.00002323 -0.00000671  0.00001560 -0.00002923  0.00002332 -0.00004342  0.00003837  -0.00007548
  0.00198402 -0.00071319  0.00032842 -0.00015618  0.00006075 -0.00001756  0.00004083 -0.00007656  0.00006112 -0.00011345  0.00009866  -0.00019507
  0.00438821 -0.00158380  0.00072977 -0.00034714  0.00013501 -0.00003903  0.00009061 -0.00016972  0.00013535 -0.00025263  0.00022591  -0.00044274
  0.00970082 -0.00352602  0.00162648 -0.00077364  0.00030098 -0.00008703  0.00020257 -0.00038013  0.00030375 -0.00056135  0.00047716  -0.00095046
  0.02071600 -0.00761961  0.00352098 -0.00167635  0.00065198 -0.00018844  0.00043669 -0.00081675  0.00065037 -0.00122338  0.00113524  -0.00220119
  0.04415715 -0.01659089  0.00769243 -0.00366166  0.00142527 -0.00041224  0.00096248 -0.00181032  0.00145015 -0.00264894  0.00211229  -0.00429488
  0.09287526 -0.03620833  0.01688318 -0.00805927  0.00313477 -0.00090572  0.00209039 -0.00389772  0.00309402 -0.00592015  0.00592683  -0.01126621
  0.18588574 -0.07785981  0.03672846 -0.01753707  0.00683526 -0.00197826  0.00464556 -0.00877607  0.00706263 -0.01262770  0.00882619  -0.01877352
  0.31325110 -0.15055117  0.07264999 -0.03499514  0.01362551 -0.00393457  0.00900898 -0.01669726  0.01317543 -0.02610818  0.02990558  -0.05513763
  0.34742150 -0.21365049  0.10782661 -0.05213636  0.02042449 -0.00592478  0.01419221 -0.02720853  0.02223309 -0.03695911  0.01288075  -0.03729207
  0.16084469 -0.07116092  0.03461551 -0.01737126  0.00663402 -0.00187221  0.00320588 -0.00437772  0.00214267 -0.01662596  0.07009872  -0.10496425
  0.00943747  0.42646568 -0.32258028  0.17395039 -0.06898332  0.01988279 -0.04344510  0.07767293 -0.05927836  0.14747129 -0.28699342   0.48814257
  0.00329172  0.57938084 -0.62795639  0.36044040 -0.14779326  0.04331936 -0.10992383  0.21960941 -0.18736209  0.26578453  0.14480639  -0.03564647
 -0.00249228  0.15662520  0.04406380 -0.02921065  0.01552489 -0.00536337  0.03149499 -0.08613885  0.09046259  0.04670043 -0.97397628   1.35889054
  0.00167577  0.00606314  0.90577698 -0.99216176  0.45916047 -0.13432992  0.29441148 -0.53949237  0.44895504 -1.47823553  3.75317599  -7.31373604
 -0.00106328 -0.00082926  0.34681777 -0.34626068  0.17402653 -0.05548487  0.20447481 -0.46387619  0.40000698  0.42701323 -5.61287431  13.60417474
  0.00059870  0.00049020  0.00585957  1.05499954 -0.77197122  0.24987897 -0.91651814  2.24478191 -2.43016806  4.02224724  4.01239651 -14.50500640
 -0.00028207 -0.00039157  0.00464544  0.46561278 -0.52082769  0.16781859  0.10142466 -1.16713807  2.56951643 -6.92487688 -0.66939689  10.49847658
  0.00012789  0.00019212 -0.00169792 -0.00165411  0.88486532 -0.35053252  1.06726648 -1.95625699 -0.31617787  6.76938457 -2.19747025  -6.89099280
 -0.00007286 -0.00010665  0.00085199  0.00742625  0.56919668 -0.48381736 -0.08034642  2.89488529 -2.38859979 -5.12883767  4.50092949   5.51432898
  0.00004211  0.00006330 -0.00050244 -0.00404977 -0.03289949  0.20230527 -1.17736607 -0.84863413  3.70498571  2.35925982 -6.22714331  -4.61497307
 -0.00002324 -0.00003490  0.00025265  0.00240334  0.04145034  0.86335828 -0.26532947 -1.10844496 -2.26257069  0.26380029  6.67109161   3.70504822
  0.00001085  0.00001646 -0.00013122 -0.00104286 -0.00908672  0.18652945  1.06032719  0.72294219 -0.49632870 -1.61124089 -5.23552166  -2.45364179
 -0.00000313 -0.00000474  0.00003646  0.00031044  0.00382062  0.01662628  0.09112521  0.34842743  1.23941459  1.07737640  2.21229507   0.93847494
  6
  -1666.7864   -275.3081    -61.7997    -13.0603     -1.9085     -0.1761
* p-type functions, max 11 functions can be used
   22   11
4693265.48 700774.512 147169.319 37999.4065 11559.9513
4037.78936 1576.53108 670.138184 303.008023 142.954762
69.3214227 33.3795133 16.5777000 8.16464784 3.91817683
1.82805156 0.81432640 0.32573056 0.13029222 0.05211689
0.02084675 0.00833870
  0.00002532 -0.00001258  0.00000525 -0.00000183  0.00000085 -0.00000242  0.00000208 -0.00000377  0.00000430 -0.00000196  0.00000779
  0.00008993 -0.00004474  0.00001869 -0.00000653  0.00000301 -0.00000861  0.00000737 -0.00001335  0.00001546 -0.00000728  0.00002850
  0.00031088 -0.00015493  0.00006472 -0.00002260  0.00001044 -0.00002990  0.00002570 -0.00004681  0.00005214 -0.00002286  0.00009230
  0.00106425 -0.00053224  0.00022259 -0.00007775  0.00003586 -0.00010234  0.00008730 -0.00015734  0.00018887 -0.00009435  0.00036111
  0.00367188 -0.00184431  0.00077154 -0.00026949  0.00012461 -0.00035775  0.00030886 -0.00056631  0.00060211 -0.00023958  0.00100890
  0.01248851 -0.00633487  0.00265914 -0.00092922  0.00042811 -0.00121928  0.00103555 -0.00185451  0.00233153 -0.00124841  0.00466678
  0.04022863 -0.02072080  0.00871606 -0.00304585  0.00140990 -0.00405695  0.00351755 -0.00648965  0.00661853 -0.00238325  0.01051954
  0.11384555 -0.06064000  0.02575885 -0.00901162  0.00414948 -0.01180247  0.00999154 -0.01781831  0.02330446 -0.01317013  0.04854971
  0.25490016 -0.14247628  0.06110068 -0.02138999  0.00991924 -0.02865384  0.02501575 -0.04663681  0.04483278 -0.01359406  0.06580375
  0.38582814 -0.22923975  0.10031054 -0.03519460  0.01615999 -0.04566100  0.03807408 -0.06643151  0.10093215 -0.06695184  0.23311382
  0.30068639 -0.11467131  0.03979798 -0.01357258  0.00651437 -0.02016948  0.01995922 -0.04256568 -0.01455169  0.05966216 -0.16405454
  0.07919083  0.34916374 -0.22364409  0.08174367 -0.03880179  0.11747096 -0.10983476  0.22551712 -0.12403449 -0.05308242 -0.02236272
  0.00112967  0.60154794 -0.43479670  0.16163262 -0.07450089  0.21353676 -0.17625267  0.31476223 -0.75299631  0.66054081 -2.23342089
  0.00115142  0.20992147  0.10340813 -0.06142498  0.02798316 -0.08673124  0.07036397 -0.18139983  1.20004184 -1.45702345  5.90150969
 -0.00091358 -0.02153885  0.72288348 -0.35118759  0.18017571 -0.63817727  0.68381495 -1.63786041  0.62498882  1.45587959 -7.38238942
  0.00019284 -0.01503032  0.37115701 -0.18843186  0.06539842  0.08385555 -0.47195910  2.67509315 -3.13798030 -0.69861339  6.15850493
 -0.00015850 -0.00191110  0.00173468  0.51518527 -0.31904106  1.23063125 -0.84835089 -1.30565972  4.10577082 -0.17933236 -4.02403218
  0.00006083 -0.00023582 -0.01980257  0.61816527 -0.27342620 -0.68178562  1.35441706 -0.86552773 -3.85416667  0.98192056  2.53257497
 -0.00003781 -0.00011822 -0.00526958  0.08969547  0.26387998 -0.69227321 -0.34936562  2.17192091  3.09706555 -1.90246642 -1.84483960
  0.00001961  0.00003359  0.00066574  0.00853707  0.68099287  0.30930860 -1.04758199 -1.91689305 -1.73011446  2.88373896  1.41617538
 -0.00000937 -0.00001547 -0.00034601 -0.00343488  0.20369535  0.38940906  0.85395446  0.62541452  0.30750912 -3.20356505 -1.00524556
  0.00000297  0.00000488  0.00010709  0.00124867  0.04363643  0.14495713  0.36251018  0.23956755  0.27650348  1.89460903  0.45977628
  4
   -246.0964    -52.3720     -9.8563     -1.0454
* d-type functions, max 8 functions can be used
   15     8
3661.89574 1537.13015 668.352188 297.323783 136.548154
64.9781522 31.5757304 15.6307482 7.62728486 3.65581644
1.68413656 0.65458569 0.25689546 0.08469506 0.03387802
  0.00037512 -0.00017520  0.00007176 -0.00005871  0.00006979 -0.00010735  0.00007963 -0.00009317
  0.00125982 -0.00057958  0.00021119 -0.00011880  0.00007704 -0.00011577  0.00046025  0.00197641
  0.00673402 -0.00316385  0.00128936 -0.00103755  0.00121229 -0.00186142  0.00148327 -0.00103621
  0.02885471 -0.01351097  0.00512771 -0.00333927  0.00295105 -0.00449246  0.00920729  0.02879509
  0.09949243 -0.04774690  0.01918610 -0.01474705  0.01640974 -0.02520208  0.02477469  0.01216456
  0.24597488 -0.11846965  0.04528572 -0.02985475  0.02691776 -0.04112391  0.08092262  0.24311169
  0.39278292 -0.18466871  0.07606494 -0.06258474  0.07461520 -0.11545840  0.09498634 -0.06364328
  0.33505322 -0.08602595  0.02225896 -0.00459899 -0.01156187  0.01454507  0.14271460  0.93680269
  0.10804847  0.27972284 -0.11852269  0.05484371 -0.01544661  0.05763415 -0.50110572 -3.22022555
  0.00665153  0.51528058 -0.29187506  0.32747515 -0.48408472  0.80804536 -0.54625273  4.03150122
  0.00077339  0.32026167 -0.00496580 -0.18110978  0.48976728 -1.27652858  1.87519167 -2.75170458
 -0.00023163  0.05137917  0.66879347 -0.65596250  0.44058076  0.38339316 -2.17969566  1.44952757
  0.00011340 -0.00299034  0.39239722  0.42756837 -0.85003211  0.70294720  1.83261701 -0.78745106
 -0.00004576  0.00156004  0.07649804  0.67053130  0.07271705 -1.40395695 -1.30881803  0.39268006
  0.00001789 -0.00059440 -0.02879618  0.08157436  0.82924268  1.10827125  0.68402117 -0.16496541
  2
    -39.2322     -5.1702
* f-type functions, max 7 functions can be used
   11    7
142.954762 69.3214227 33.3795133 16.5777000 8.16464784
3.91817683 1.82805156 0.81432640 0.33933311 0.13573324
0.05429330
  0.00300691 -0.00286512  0.00240654 -0.00073345  0.00341997 -0.00901692  0.01220354
  0.01052454 -0.01032581  0.01183483 -0.00458231  0.01772863 -0.01122945  0.02183833
  0.04033979 -0.03861515  0.03270729 -0.01009459  0.04619310 -0.11934182  0.17072794
  0.10621031 -0.10418388  0.11442808 -0.04337010  0.17364354 -0.14263453  0.25253573
  0.22529914 -0.20691406  0.16985345 -0.05191260  0.22639453 -0.57567024  0.67749157
  0.32238559 -0.25007681  0.28876186 -0.11566358  0.30701786  0.70863622 -2.15588184
  0.33696463 -0.06722478 -0.22154137  0.14422327 -1.17696080  0.46912439  2.47417860
  0.25160399  0.37659331 -0.66347130  0.14844381  0.52250838 -1.47076315 -1.95329924
  0.12264721  0.43925236  0.32324264 -0.03446205  0.72164372  1.65449691  1.31345689
 -0.00406388  0.30049943  0.51249397 -0.75111056 -1.04048014 -1.19703976 -0.73976117
  0.01611788 -0.03376965  0.17994172  1.26503117  0.40147211  0.41360636  0.25032731
  1
     -0.4530
* g-type functions, max 4 functions can be used
    4    4
3.713287 1.485315 0.5941260 0.2376504
  0.26424784 -0.68344341  0.77646980 -0.72351531
  0.48714761 -0.19468485 -0.77441954  1.33209057
  0.44797924  0.59078094 -0.11698662 -1.44430334
  0.08753068  0.26498099  0.79892832  0.97321028
  0
*  h-type ANO's, max 2 functions can be used
    2    2
1.7823780 0.7129512
  0.65941649 -0.96442652
  0.48451737  1.06310467
  0
************************************************************************
/Sm.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Sm Samarium atom                                                     *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,5d orbitals. 5s,5p correlated in CASPT2           *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.2*g                         *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Sm(7F,f6s2)   0.000  CASPT2  1/4                        *
*              Sm(9H,f6d1s1) 0.000  CASPT2  1/4                        *
*              Sm+(8F,f6s1)  0.000  CASPT2  1/4                        *
*              Sm(7F,f6s2)   0.005  CASPT2  1/4                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 12s11p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction             CASPT2(Sm,7F)     9H      IP                 *
* MB: 6s5p3d1f        	-10418.51190802   2.131   5.270 	       *
* DZP:7s6p3d2f1g      	-10418.89206988   1.294   5.461 	       *
* TZP:8s7p4d3f2g1h    	-10418.99078134   0.822   5.474 	       *
* QZP:9s8p5d4f3g2h    	-10419.02430024   0.869   5.508 	       *
* large:12s11p8d7f4g2h	-10419.04670969   0.883   5.513 	       *
* Primitive:            -10419.04848288   0.912   5.535 	       *
* Expt (J averaged).                      1.354   5.644                *
************************************************************************
Options
OrbitalEnergies
EndOptions
   62.00   5
*  s-type ANO's, max 12 functions can be used
   25   12
47004000.9 9115615.20 2256227.10 635273.414 198388.802
67300.8138 24475.6946 9426.42464 3802.91683 1595.95902
693.599700 308.437310 141.630612 67.3983911 32.7737247
16.2400278 7.92574534 3.79797559 1.74692538 0.67393915
0.26257271 0.08581669 0.03077003 0.01230801 0.00492320
  0.00041058 -0.00014769  0.00006818 -0.00003251  0.00001274 -0.00000365  0.00000993 -0.00001665  0.00002338 -0.00001584  0.00000703  -0.00004242
  0.00079216 -0.00028535  0.00013176 -0.00006283  0.00002462 -0.00000705  0.00001919 -0.00003214  0.00004519 -0.00003082  0.00001372  -0.00008264
  0.00206243 -0.00074448  0.00034387 -0.00016397  0.00006425 -0.00001839  0.00005012 -0.00008404  0.00011798 -0.00007952  0.00003525  -0.00021273
  0.00452265 -0.00163925  0.00075761 -0.00036137  0.00014159 -0.00004052  0.00011028 -0.00018460  0.00025983 -0.00017876  0.00007978  -0.00048015
  0.00994947 -0.00363198  0.00168049 -0.00080155  0.00031415 -0.00008994  0.00024537 -0.00041196  0.00057724 -0.00038271  0.00016875  -0.00102052
  0.02111441 -0.00780048  0.00361564 -0.00172617  0.00067634 -0.00019349  0.00052570 -0.00087799  0.00124025 -0.00087691  0.00039492  -0.00236933
  0.04474118 -0.01688661  0.00785402 -0.00374917  0.00147016 -0.00042112  0.00115215 -0.00194141  0.00270638 -0.00171497  0.00074409  -0.00452747
  0.09351765 -0.03662762  0.01713241 -0.00820076  0.00321350 -0.00091878  0.00248674 -0.00413263  0.00588601 -0.00440910  0.00202371  -0.01206785
  0.18620476 -0.07834234  0.03707506 -0.01775422  0.00697136 -0.00199893  0.00549903 -0.00932984  0.01288403 -0.00746128  0.00312448  -0.01927085
  0.31277510 -0.15085476  0.07302511 -0.03527263  0.01383566 -0.00395151  0.01061489 -0.01746501  0.02532307 -0.02113183  0.01002597  -0.05921610
  0.34671225 -0.21329822  0.10796685 -0.05236496  0.02066762 -0.00594716  0.01667415 -0.02895020  0.03872999 -0.01518496  0.00509316  -0.03445738
  0.16085818 -0.06963872  0.03362321 -0.01686844  0.00647868 -0.00177683  0.00356135 -0.00321840  0.01040452 -0.03859202  0.02192131  -0.12167978
  0.00952653  0.42791272 -0.32554508  0.17617485 -0.07040389  0.02000996 -0.05146403  0.07953808 -0.13143013  0.17813730 -0.09447199   0.54401564
  0.00327802  0.57826988 -0.62975950  0.36342802 -0.15023978  0.04383202 -0.12992894  0.23963862 -0.30354487 -0.01023412  0.03399376  -0.12726217
 -0.00248658  0.15527664  0.05153376 -0.03608984  0.01881322 -0.00679495  0.03975430 -0.11210062  0.05439991  0.49680116 -0.29943038   1.62573181
  0.00166757  0.00599612  0.90827310 -1.00355038  0.46852345 -0.13483779  0.35168583 -0.54807612  1.22733248 -2.17486769  1.33203360  -7.90270672
 -0.00104849 -0.00087570  0.34138600 -0.32826676  0.16589456 -0.05494641  0.22743283 -0.53103195  0.00572508  2.67115759 -2.29010986  14.19697104
  0.00058069  0.00051595  0.00557054  1.06351694 -0.79028156  0.25894890 -1.09691013  2.58701210 -4.36244546 -0.51194836  2.19956782 -14.50309253
 -0.00026432 -0.00037025  0.00419257  0.45115551 -0.50439128  0.15599719  0.17106181 -1.71478446  6.66323449 -2.06527268 -1.31008718   9.73377404
  0.00010928  0.00016465 -0.00138380 -0.00022697  0.92546697 -0.36660277  1.32992873 -1.57195382 -5.51060508  3.55145007  0.49143489  -5.39922366
 -0.00005102 -0.00007947  0.00060340  0.00611632  0.52976844 -0.49082103 -0.49648668  3.18874788  3.00566520 -4.13198184  0.05548115   3.21674796
  0.00002449  0.00003797 -0.00029680 -0.00239695 -0.02251992  0.50836306 -1.49755095 -2.41953500 -0.34160374  4.72522773 -0.79718202  -2.17423171
 -0.00001520 -0.00002383  0.00014943  0.00179348  0.02707226  0.80267007  1.01479237  0.58598342 -1.36379298 -5.31432050  2.27755791   2.01562697
  0.00000824  0.00001290 -0.00009328 -0.00087562 -0.01180744 -0.04631422  0.35083789  0.52855380  1.40767481  3.63226162 -3.75344715  -1.60353421
 -0.00000250 -0.00000392  0.00002791  0.00026935  0.00370839  0.02799309 -0.02422226 -0.04258963 -0.26681482 -0.76926388  2.64435925   0.67101800
  6
  -1727.5680  -286.6752    -64.5888    -13.6200     -1.9615     -0.1784
* p-type functions
   22    11
5107139.49 767489.123 161457.467 41634.0623 12616.6164
4384.32395 1703.34971 720.854570 324.647006 152.559697
73.7177969 35.4457721 17.5615749 8.64081165 4.13625958
1.92288810 0.85304463 0.35281605 0.12922538 0.05169015
0.02067606 0.00827042
  0.00002544 -0.00001244  0.00000582 -0.00000206  0.00000118 -0.00000282  0.00000317 -0.00000389  0.00000358 -0.00000746  0.00000316
  0.00008926 -0.00004369  0.00002046 -0.00000722  0.00000415 -0.00000991  0.00001109 -0.00001368  0.00001286 -0.00002692  0.00001127
  0.00030558 -0.00014981  0.00007018 -0.00002478  0.00001427 -0.00003409  0.00003844 -0.00004694  0.00004198 -0.00008653  0.00003746
  0.00103515 -0.00050923  0.00023882 -0.00008428  0.00004846 -0.00011545  0.00012817 -0.00015977  0.00015714 -0.00033382  0.00013589
  0.00354043 -0.00174935  0.00082058 -0.00028986  0.00016708 -0.00040005  0.00045561 -0.00054937  0.00046095 -0.00092857  0.00042006
  0.01197214 -0.00597184  0.00281031 -0.00099211  0.00056999 -0.00135538  0.00148992 -0.00188375  0.00196225 -0.00425376  0.00167728
  0.03852553 -0.01950815  0.00919640 -0.00325274  0.00187697 -0.00450362  0.00517727 -0.00617473  0.00487098 -0.00959108  0.00454373
  0.10967970 -0.05736424  0.02728944 -0.00965175  0.00554376 -0.01316817  0.01437092 -0.01841033  0.02008790 -0.04440972  0.01713862
  0.24892627 -0.13653464  0.06550626 -0.02326129  0.01345053 -0.03238655  0.03776742 -0.04446005  0.03209834 -0.06134762  0.03128946
  0.38505512 -0.22450196  0.10980393 -0.03900333  0.02236138 -0.05283514  0.05585947 -0.07511198  0.09578393 -0.21948000  0.07834760
  0.30889325 -0.12300584  0.05027806 -0.01739106  0.01028668 -0.02607267  0.03782122 -0.03002482 -0.03907875  0.14240436 -0.02519350
  0.08426169  0.32696925 -0.22993537  0.08831566 -0.05268541  0.13254211 -0.17782772  0.19042749 -0.02750824  0.01479544 -0.10598658
  0.00134334  0.58691092 -0.46230979  0.17936668 -0.10490196  0.25284582 -0.26362340  0.44876989 -0.82161585  2.13329935 -0.70314509
  0.00122322  0.22176699  0.08029640 -0.05817579  0.03790715 -0.10236936  0.11512122 -0.49667407  1.46360870 -5.53103917  2.13283313
 -0.00073278  0.01186406  0.71282994 -0.38693726  0.26300775 -0.76664255  1.28142769 -1.37676012 -0.28699112  6.81240933 -2.84376351
  0.00030730  0.00167528  0.36748982 -0.19212788  0.05807696  0.20158725 -1.72219184  3.19482605 -1.76501173 -5.57735722  2.58068660
 -0.00015582 -0.00061190  0.02071390  0.49505370 -0.47695495  1.41504417  0.15795252 -3.02957497  3.03570157  3.53962843 -1.95662837
  0.00006610  0.00029627  0.00425882  0.61414014 -0.18898862 -1.10557654  1.45996755  1.53464064 -3.27376587 -1.90987277  1.48979568
 -0.00003487 -0.00013019 -0.00164890  0.12080922  0.39750955 -0.53923245 -1.72601775  0.16131755  3.35380608  0.94218516 -1.57469839
  0.00001967  0.00007825  0.00099936 -0.00997726  0.63031392  0.75335125  0.47656406 -1.44870371 -3.08835060 -0.19950638  2.15859728
 -0.00000960 -0.00003803 -0.00049308  0.00523390  0.11426875  0.11178147  0.53502801  1.37268608  1.72650625 -0.54949451 -2.63449619
  0.00000306  0.00001216  0.00015844 -0.00154833  0.00112904  0.01499113 -0.00636416 -0.13648838 -0.17912986  0.67275118  1.88629206
  4
   -256.0209    -54.7554    -10.2960     -1.0785
* d-type functions
   15    8
3802.91683 1595.95902 693.599700 308.437310 141.630612
67.3983911 32.7737247 16.2400278 7.92574534 3.79797559
1.74692538 0.67393915 0.26257271 0.08581669 0.03432668
  0.00038269 -0.00017881  0.00004187 -0.00007345  0.00005337 -0.00009930  0.00011311 -0.00007361
  0.00127626 -0.00058700  0.00012913 -0.00018834  0.00006811 -0.00010499  0.00041304  0.00189346
  0.00681084 -0.00320192  0.00074825 -0.00130105  0.00092403 -0.00171187  0.00202292 -0.00075599
  0.02912823 -0.01364217  0.00306846 -0.00477791  0.00238354 -0.00408473  0.00925307  0.02789586
  0.10042335 -0.04823865  0.01120763 -0.01898691  0.01260440 -0.02306439  0.03102186  0.01442135
  0.24797334 -0.11949800  0.02700902 -0.04231592  0.02159859 -0.03732789  0.08203942  0.23574016
  0.39451848 -0.18551941  0.04351335 -0.07696744  0.05658838 -0.10633018  0.12739962 -0.04029184
  0.33331957 -0.08198479  0.01322702 -0.01376690 -0.00681475  0.01548218  0.09838219  0.89588600
  0.10495267  0.28803418 -0.07436355  0.09761103 -0.02102537  0.03410892 -0.43776047 -3.17936609
  0.00468991  0.51754274 -0.15160277  0.33697975 -0.34789277  0.71440861 -0.74921235  3.98928999
 -0.00018538  0.31236591 -0.01698625 -0.06511886  0.33057997 -0.88719409  2.11256354 -2.69498759
 -0.00036692  0.04724318  0.28431008 -0.82797818  0.35064561 -0.32773492 -2.20490793  1.38555227
  0.00012493 -0.00276080  0.47728654  0.02646422 -0.42219209  1.33705819  1.62205341 -0.72497646
 -0.00004573  0.00151478  0.40112482  0.58526028 -0.62608585 -1.53316834 -0.93027666  0.33652463
  0.00002036 -0.00054469  0.09025529  0.17049217  1.18459717  0.90410407  0.36559320 -0.12847796
  2
    -41.1558     -5.4035
* f-type functions
   11    7
152.559697 73.7177969 35.4457721 17.5615749 8.64081165
4.13625958 1.92288810 0.85304463 0.35281605 0.14112642
0.05645056
  0.00297391 -0.00273085  0.00239410 -0.00155183  0.00370063 -0.00842788  0.01166491
  0.01057764 -0.00995820  0.01052395 -0.00946361  0.01681336 -0.01125220  0.02328706
  0.04099027 -0.03783631  0.03342580 -0.02197470  0.05131740 -0.11395455  0.16658412
  0.10875123 -0.10259683  0.10580467 -0.09222853  0.17049690 -0.14781700  0.27216076
  0.23034315 -0.20415027  0.17599465 -0.11115898  0.25118568 -0.54884234  0.62132569
  0.32818234 -0.24257695  0.23708812 -0.21124049  0.19548661  0.72165355 -2.09888530
  0.33584154 -0.05771346 -0.17373465  0.40654399 -1.06797473  0.41445759  2.44624293
  0.24422444  0.37144077 -0.58541636  0.20962739  0.56544107 -1.43491061 -1.92820696
  0.11422054  0.44921041  0.18906654 -0.37008271  0.63326895  1.65696847  1.28338531
  0.00746331  0.25855515  0.44775884 -0.52765149 -1.15463354 -1.24727016 -0.72384073
  0.00053832  0.05697454  0.37562845  1.05579685  0.67289992  0.49954981  0.25504690
  1
     -0.5012
* g-type functions
   4   4
4.1162375 1.646495 0.658598 0.263439
  0.26959891 -0.65137902  0.75979872 -0.76748217
  0.46875846 -0.22761555 -0.67764730  1.38515547
  0.45903442  0.56078519 -0.25198268 -1.43551900
  0.09796940  0.31877550  0.84502649  0.91543096
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.975794 0.790318
  0.59945420 -1.00279808
  0.54836588  1.03162212
  0
************************************************************************
/Eu.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008). Unitary transformation of core 2016/02/05
************************************************************************
* Eu Europium atom                                                     *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,6p (5d) orbitals. 5s,5p correlated in CASPT2      *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Eu(8Su,f7s2)    0.000  CASPT2  1/4                      *
*              Eu(10Du,f7sd)   0.000  CASPT2  1/4                      *
*              Eu+(9Su,f7s1)   0.000  CASPT2  1/4                      *
*              Eu(8Su,f7s2)    0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Eu,8Su)    10Du       IP(9Su)          *
* MB: 6s5p3d1f          -10835.03333490   3.084        5.480	       *
* DZP:7s6p3d2f1g        -10835.43361967   1.722        5.613	       *
* TZP:8s7p4d3f2g1h      -10835.57136132   1.285        5.613	       *
* QZP:9s8p5d4f3g2h      -10835.61085828   1.187        5.767	       *
* large:12s11p8d7f4g2h  -10835.62951709   1.083        5.775	       *
* Primitive:            -10835.62717313   no conv      5.683	       *
* Expt (J averaged).                      1.658        5.670           *
* The error in 10D is unacceptably large. Not understood.              *
*                                                                      *
* 2016/02/05: A unitary transformation was performed of the occupied   *
*    orbitals to get a 1:1 correspondance of basis function and AO.    *
*    The function space was not changed.                               *
************************************************************************
Options
OrbitalEnergies
EndOptions
  63.00    5
* s-type functions, max 12 functions can be used
   25   12
47804974.0 9354398.01 2330045.32 658743.849 206258.648
70075.9634 25503.0894 9823.03982 3961.32010 1661.18447
721.312696 320.561956 147.109731 69.9857783 34.0445867
16.8809690 8.23794254 3.94568267 1.81173327 .693761480
.277504590 .111001800 .044400720 .017760280 .007104110
  0.00043146  0.00015585  0.00007214 -0.00003449 -0.00001337 -0.00000364  0.00001035 -0.00001780  0.00002386 -0.00002028   0.00004130 -0.00002511
  0.00081922  0.00029634  0.00013720 -0.00006559 -0.00002544 -0.00000691  0.00001967 -0.00003384  0.00004538 -0.00003880   0.00007911 -0.00004784
  0.00212881  0.00077167  0.00035739 -0.00017087 -0.00006626 -0.00001802  0.00005128 -0.00008828  0.00011822 -0.00010009   0.00020362 -0.00012432
  0.00463673  0.00168774  0.00078215 -0.00037404 -0.00014504 -0.00003943  0.00011208 -0.00019274  0.00025878 -0.00022285   0.00045517 -0.00027342
  0.01015848  0.00372419  0.00172789 -0.00082628 -0.00032051 -0.00008717  0.00024835 -0.00042786  0.00057189 -0.00047773   0.00096931 -0.00059976
  0.02144194  0.00795613  0.00369797 -0.00177000 -0.00068628 -0.00018658  0.00052933 -0.00090906  0.00122487 -0.00107894   0.00221708 -0.00130479
  0.04519433  0.01713326  0.00799105 -0.00382449 -0.00148436 -0.00040383  0.00115393 -0.00199243  0.00264963 -0.00213324   0.00429374 -0.00275649
  0.09393057  0.03695299  0.01733318 -0.00831823 -0.00322517 -0.00087662  0.00247704 -0.00424156  0.00576217 -0.00532873   0.01110354 -0.00626922
  0.18617097  0.07865090  0.03732716 -0.01792209 -0.00696640 -0.00189644  0.00544988 -0.00945063  0.01245010 -0.00931181   0.01841933 -0.01274807
  0.31202281  0.15093177  0.07326166 -0.03547844 -0.01376637 -0.00373985  0.01048475 -0.01784931  0.02467438 -0.02501011   0.05321307 -0.02778655
  0.34633915  0.21296648  0.10806335 -0.05255006 -0.02054301 -0.00560445  0.01642708 -0.02890521  0.03686966 -0.02021786   0.03628310 -0.03549671
  0.16155524  0.06905941  0.03315502 -0.01664403 -0.00627165 -0.00166517  0.00342393 -0.00418898  0.01117549 -0.04110432   0.09507190 -0.01834218
  0.00976432 -0.42823264 -0.32736032  0.17776356  0.07018089  0.01903852 -0.05101514  0.08399482 -0.13152448  0.20350785  -0.48005099  0.19621702
  0.00326315 -0.57795359 -0.63170423  0.36609291  0.15015862  0.04137990 -0.12844905  0.23552702 -0.28250481  0.01925202   0.07938912  0.20586409
 -0.00248833 -0.15456017  0.05716099 -0.04141880 -0.02184988 -0.00674294  0.04091106 -0.09826016  0.02964128  0.51754066  -1.28639245  0.13167766
  0.00167385 -0.00600513  0.91006360 -1.01294231 -0.46645643 -0.12852428  0.34863397 -0.59680054  1.24134343 -2.46886261   6.72595150 -2.99389910
 -0.00105534  0.00093699  0.33703084 -0.31073075 -0.15732346 -0.04742011  0.21758382 -0.44667641 -0.11620172  2.98354155 -12.29737195  6.43939780
  0.00058973 -0.00053396  0.00553952  1.06359668  0.78727763  0.24017286 -1.08992980  2.47996652 -3.98863731 -0.27212055  12.67079665 -7.39009258
 -0.00027367  0.00040229  0.00431009  0.44502633  0.48078044  0.14596642  0.21897517 -1.58766193  6.08325155 -2.97398330  -8.56567704  5.75611022
  0.00012225 -0.00021081 -0.00154053 -0.00165103 -0.89035075 -0.34055351  1.20779991 -1.75546614 -4.78236553  5.23117264   4.86820249 -4.34235715
 -0.00007163  0.00010902  0.00075842  0.00768282 -0.55364486 -0.44840542 -0.27578654  3.34364115  1.88843188 -6.88594421  -2.94293535  4.26848086
  0.00004302 -0.00004699 -0.00045327 -0.00401696  0.02980386  0.18502500 -1.21665153 -1.71329576  1.34379404  7.18415740   1.17621788 -4.63838811
 -0.00002239  0.00004612  0.00025082  0.00209708 -0.02532741  0.85612265 -0.11776234 -0.77459352 -2.62787867 -5.47582327   0.56297953  5.15972621
  0.00000911 -0.00004078 -0.00011471 -0.00107085  0.01020478  0.21643199  1.12502864  1.17132700  1.56967615  2.32560378  -1.77121123 -4.91548926
 -0.00000303  0.00000603  0.00003344  0.00030250 -0.00311812 -0.00672032 -0.09585010 -0.08423696 -0.14767287 -0.10811113   1.31443921  2.60943881
  6
  -1789.5698   -298.2534    -67.3733    -14.1044     -1.9184     -0.1388
* p-type functions
   22   11
5552562.81 838658.906 176618.823 45471.6849 13725.5852
4745.25462 1834.37028 772.862546 346.697175 162.301548
78.1631260 37.5352908 18.5533604 9.11780827 4.35491510
2.01776962 .891646570 .356658620 .142663450 .057065380
.022826150 .009130460
  0.00002559  0.00001256  0.00000590 -0.00000205  0.00000133 -0.00000289  0.00000378 -0.00000435  0.00000344 -0.00000813  0.00000201
  0.00008878  0.00004360  0.00002049 -0.00000713  0.00000464 -0.00001004  0.00001308 -0.00001521  0.00001238 -0.00002888  0.00000661
  0.00030126  0.00014822  0.00006966 -0.00002422  0.00001578 -0.00003423  0.00004490 -0.00005090  0.00003883 -0.00009348  0.00002545
  0.00101063  0.00049888  0.00023473 -0.00008162  0.00005311 -0.00011480  0.00014867 -0.00017697  0.00015248 -0.00034733  0.00006710
  0.00342819  0.00169987  0.00079994 -0.00027817  0.00018148 -0.00039463  0.00052181 -0.00057373  0.00040043 -0.00100850  0.00033538
  0.01152843  0.00576918  0.00272385 -0.00094780  0.00061617 -0.00132877  0.00170712 -0.00210021  0.00194407 -0.00432120  0.00065581
  0.03705021  0.01881879  0.00889898 -0.00309743  0.00202328 -0.00441073  0.00587896 -0.00627811  0.00398003 -0.01052004  0.00416051
  0.10602567  0.05557233  0.02651975 -0.00924757  0.00600983 -0.01294116  0.01652872 -0.02089962  0.02038236 -0.04418109  0.00503664
  0.24355478  0.13382406  0.06438719 -0.02248816  0.01472246 -0.03222518  0.04349924 -0.04488322  0.02494180 -0.07338323  0.03666701
  0.38410612  0.22437926  0.11010176 -0.03860496  0.02504157 -0.05358964  0.06687160 -0.09334212  0.10677515 -0.21686598  0.00210111
  0.31615397  0.13194783  0.05538423 -0.01874622  0.01256600 -0.02906152  0.04586281 -0.01099225 -0.07644206  0.11624163  0.08555881
  0.08900995 -0.31645716 -0.22396143  0.08421321 -0.05707404  0.13133451 -0.20129742  0.14574207  0.06735112  0.11479434 -0.36201322
  0.00169987 -0.59157354 -0.46715814  0.17964068 -0.11907686  0.25923283 -0.33307501  0.66908896 -1.04021227  2.01138050  0.27481432
  0.00125178 -0.22828354  0.07074560 -0.05543374  0.04103463 -0.09862930  0.17373249 -0.94164488  2.10535760 -5.50455780  0.26491467
 -0.00075169 -0.01297101  0.71194056 -0.37393456  0.29312764 -0.78706986  1.50103663 -0.95168773 -1.66335036  6.97676405 -0.73979402
  0.00030643 -0.00191836  0.37293998 -0.20313336  0.06553019  0.24854277 -2.21448924  3.21789442  0.10493435 -5.94820564  0.90302582
 -0.00015562  0.00062083  0.02198927  0.49536445 -0.54791220  1.34226606  0.64448908 -3.72258168  1.31949802  4.05042347 -0.86228350
  0.00007544 -0.00028062  0.00460781  0.61954291 -0.17168347 -1.09489297  1.34197112  2.85915691 -2.37336539 -2.70362379  0.82329758
 -0.00004023  0.00015992 -0.00190524  0.10677467  0.40513715 -0.50331092 -1.94422779 -1.38450003  3.29122560  2.06620535 -0.75652744
  0.00002194 -0.00008727  0.00109019  0.00724459  0.63000600  0.77006523  0.80091387 -0.33226075 -3.74836608 -1.64808694  0.25679187
 -0.00001038  0.00004125 -0.00053255 -0.00229444  0.10361109  0.12969036  0.30468153  1.01845201  3.01218119  1.23762090  0.95907371
  0.00000329 -0.00001312  0.00016995  0.00088941 -0.00297889 -0.00271001 -0.04195571 -0.29363625 -1.11982922 -0.62570342 -1.53533662
  4
   -266.0798    -57.0862    -10.6118     -1.0060
* d-type functions
   15    8
3961.32010 1661.18447 721.312696 320.561956 147.109731
69.9857783 34.0445867 16.8809690 8.23794254 3.94568267
1.81173327 .693761480 .268331130 .086886100 .034754440
  0.00038662  0.00018289  0.00004617 -0.00006884  0.00008603 -0.00011355  0.00004900 -0.00002378
  0.00128295  0.00059745  0.00013942 -0.00018070  0.00009741 -0.00016435  0.00055048  0.00177542
  0.00683222  0.00325201  0.00081883 -0.00121317  0.00147736 -0.00195448  0.00095154 -0.00009468
  0.02920164  0.01384769  0.00332191 -0.00452290  0.00362300 -0.00534777  0.00985064  0.02829384
  0.10077744  0.04901679  0.01224084 -0.01777573  0.02000560 -0.02698541  0.01915019  0.02418034
  0.24884071  0.12141792  0.02929363 -0.04008618  0.03298762 -0.04836511  0.08460350  0.22132344
  0.39491914  0.18794121  0.04762348 -0.07163326  0.09115748 -0.12197023  0.06305727 -0.01285675
  0.33145011  0.08037789  0.01310491 -0.01295623 -0.01343072 -0.00173028  0.20507227  0.82093504
  0.10417201 -0.29284385 -0.07983662  0.09514876 -0.02067254  0.12084912 -0.64677428 -3.07522562
  0.00629961 -0.51581103 -0.16935002  0.30732153 -0.59900859  0.83667674 -0.22295133  3.92942765
  0.00094712 -0.30946665 -0.01255727 -0.05032883  0.61208194 -1.48859640  1.49413348 -2.70525272
 -0.00018827 -0.04704865  0.35036904 -0.79563225  0.52662016  0.73314540 -1.94041005  1.45305618
  0.00011070  0.00288860  0.43417139  0.03014118 -0.96166873  0.34078475  1.80121552 -0.82438788
 -0.00004147 -0.00149430  0.38230082  0.54328754  0.00387882 -1.17499496 -1.45835702  0.43963473
  0.00001825  0.00057532  0.11056078  0.25555204  0.70704821  1.03978248  0.83594831 -0.19512229
  2
    -43.0597     -5.5753
* f-type functions
   11    7
162.301548 78.1631260 37.5352908 18.5533604 9.11780827
4.35491510 2.01776962 .891646570 .366311230 .146524490
.058609790
  0.00291231 -0.00269342  0.00281846 -0.00289813  0.00614247 -0.00999137  0.00963784
  0.01051102 -0.00992516  0.01191208 -0.01462442  0.01607281 -0.00947389  0.03549981
  0.04113039 -0.03826451  0.04038772 -0.04143296  0.08468440 -0.13395764  0.12828973
  0.10992979 -0.10419888  0.12276645 -0.14980095  0.17979226 -0.13328189  0.33967303
  0.23256742 -0.20606330  0.20667065 -0.20006070  0.39680488 -0.58875042  0.27020970
  0.33078670 -0.23455234  0.23020050 -0.22466211 -0.24483694  1.32744374 -1.59033630
  0.33587715 -0.03431599 -0.20109552  0.78106532 -0.93381079 -0.84368325  2.15491341
  0.24379786  0.36277976 -0.55965975 -0.00823582  1.34172465 -0.20071194 -1.98201040
  0.10875591  0.44523757  0.18232163 -0.74302180 -0.61208499  1.04997490  1.64380389
  0.00790919  0.23033439  0.42083779  0.15806310 -0.38600538 -1.38855260 -1.24774162
 -0.02091757  0.13354005  0.37918890  0.58133579  0.61403157  0.87792903  0.60457759
  1
     -0.4509
* g-type functions
   4    4
 4.975232 1.990093 0.7960372 0.3184148
  0.25798430 -0.63626955  0.72198192 -0.81893145
  0.44051831 -0.27948818 -0.59597569  1.42198754
  0.48304774  0.55045077 -0.35899910 -1.40861388
  0.12503321  0.32283187  0.88915568  0.86766878
  0
* h-type functions
   2    2
2.388112 0.955245
  0.52709929 -1.04264819
  0.61988861  0.99029643
  0
************************************************************************
/Gd.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Gd Gadolinium atom                                                   *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 4f,5d,6s,6p orbitals. 5s,5p correlated in CASPT2        *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.2*g                         *
*                                                                      *
* Contraction: State           Field  Method  Weight                   *
*              Gd(9D,f7d1s2)   0.000  CASPT2  1/4                      *
*              Gd(11F,f7d2s1)  0.000  CASPT2  1/4                      *
*              Gd+(10D,f7d1s1) 0.000  CASPT2  1/4                      *
*              Gd(9D,f7d1s2)   0.010  CASPT2  1/4                      *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Gd,9D)     11F      IP                  *
* MB: 6s5p3d1f        -11261.76460687    1.330   5.913  	       *
* DZP:7s6p3d2f1g      -11262.15108032    0.820   5.944  	       *
* TZP:8s7p4d3f2g      -11262.24707812    0.560   5.898  	       *
* QZP:9s8p5d4f3g      -11262.28263832    0.552   5.902  	       *
* large:12s11p8d7f4g  -11262.29942973    0.557   5.919  	       *
* Primitive:          -11262.30079125    0.557   5.920  	       *
* Expt (J averaged).                     0.821   6.163  	       *
* More accurate results can only be obtained with spin-orbit coupling  *
************************************************************************
Options
OrbitalEnergies
EndOptions
   64.00   5
*  s-type ANO's, max 12 functions can be used
   25   12
47757955.7 9460580.02 2377757.08 676377.585 212690.702
72467.7525 26421.0008 10186.0623 4108.48885 1722.31277
747.425561 332.000420 152.329537 72.4667004 35.2719276
17.5043252 8.54173610 4.08926005 1.87459311 0.71264801
0.27354766 0.08774806 0.03158129 0.01263252 0.00505301
  0.00045863 -0.00016635  0.00007721 -0.00003709  0.00001461 -0.00000426  0.00001017 -0.00002042  0.00002570 -0.00001634   0.00004719 -0.00001524
  0.00085278 -0.00030977  0.00014381 -0.00006908  0.00002721 -0.00000793  0.00001894 -0.00003800  0.00004790 -0.00003061   0.00008862 -0.00002801
  0.00221207 -0.00080523  0.00037396 -0.00017964  0.00007077 -0.00002062  0.00004930 -0.00009901  0.00012448 -0.00007882   0.00022729 -0.00007462
  0.00477748 -0.00174641  0.00081155 -0.00038995  0.00015360 -0.00004475  0.00010687 -0.00021422  0.00027052 -0.00017398   0.00050515 -0.00015541
  0.01041855 -0.00383610  0.00178470 -0.00085756  0.00033792 -0.00009847  0.00023565 -0.00047398  0.00059394 -0.00037145   0.00106549 -0.00036767
  0.02185717 -0.00814623  0.00379680 -0.00182598  0.00071918 -0.00020949  0.00049953 -0.00099886  0.00126897 -0.00083308   0.00244119 -0.00068864
  0.04580888 -0.01744537  0.00815952 -0.00392411  0.00154729 -0.00045104  0.00108204 -0.00218526  0.00271386 -0.00164040   0.00463067 -0.00181939
  0.09463126 -0.03740163  0.01759330 -0.00848335  0.00334099 -0.00097287  0.00231218 -0.00459765  0.00592143 -0.00406367   0.01214757 -0.00281021
  0.18659808 -0.07918685  0.03769078 -0.01818624  0.00718268 -0.00209512  0.00505071 -0.01028039  0.01255207 -0.00708182   0.01929956 -0.00964677
  0.31165601 -0.15129902  0.07364750 -0.03583498  0.01412179 -0.00411000  0.00970337 -0.01907599  0.02529712 -0.01889365   0.05855636 -0.00863299
  0.34556980 -0.21258738  0.10815378 -0.05286298  0.02100715 -0.00614157  0.01505961 -0.03147784  0.03624002 -0.01521470   0.03382174 -0.04062324
  0.16137429 -0.06716964  0.03191273 -0.01603499  0.00608884 -0.00172735  0.00309647 -0.00279769  0.01347680 -0.03094907   0.11896662  0.04571955
  0.00980376  0.43015144 -0.33066035  0.18054809 -0.07236384  0.02103459 -0.04785092  0.08776598 -0.14112566  0.15324371  -0.53928326 -0.04969536
  0.00325179  0.57651425 -0.63303816  0.36960879 -0.15445327  0.04563575 -0.11759296  0.26354387 -0.26935901  0.01764521   0.12449374  0.57366747
 -0.00248271  0.15289073  0.06576442 -0.04943795  0.02653354 -0.00865570  0.03775845 -0.13283677 -0.00899651  0.38664389  -1.59037595 -0.97236255
  0.00166452  0.00592687  0.91199768 -1.02612722  0.48058696 -0.14212270  0.32926161 -0.61669151  1.39253177 -1.85839338   7.77145496 -0.01243332
 -0.00103858 -0.00098409  0.33116080 -0.29290311  0.15342708 -0.04984191  0.17795207 -0.51342341 -0.42359677  2.23456465 -13.91790985  1.75987262
  0.00056936  0.00055135  0.00537180  1.07882216 -0.83022226  0.27280521 -0.97720534  2.86072101 -3.70167496 -0.21430130  14.04904210 -2.67038853
 -0.00025446 -0.00038733  0.00386699  0.42764953 -0.45861431  0.14992868  0.16312479 -2.19786183  6.10801594 -2.07238614  -9.16853075  2.35855067
  0.00010274  0.00017093 -0.00124947 -0.00286873  0.98291674 -0.41961066  1.22030204 -1.11122247 -5.32438949  3.30481092   4.79643409 -1.88745472
 -0.00004777 -0.00007669  0.00050897  0.00528313  0.46448704 -0.44619517 -0.45492751  2.89751369  3.14023294 -3.75505672  -2.58137863  1.79171404
  0.00002321  0.00003833 -0.00027350 -0.00231635 -0.02433523  0.60212111 -1.54325406 -2.37654101 -0.59780811  4.28503871   1.30596707 -2.33313474
 -0.00001472 -0.00002429  0.00012291  0.00165437  0.02999799  0.70433205  1.14276399  0.76423976 -1.14284127 -4.68211465  -0.52468018  3.84692136
  0.00000800  0.00001325 -0.00008190 -0.00084677 -0.01242156 -0.03132853  0.28358703  0.33468717  1.23329350  2.77701400  -0.30404125 -4.72544993
 -0.00000243 -0.00000403  0.00002443  0.00025955  0.00391751  0.02270489  0.00238430  0.00311557 -0.14354031 -0.20279357   0.47968560  2.78142893
  6
  -1853.2663   -310.5415    -70.6953    -15.0815     -2.2247     -0.1996
* p-type functions
   22    11, max 11 functions can be used
5979841.01 909355.731 191924.141 49379.8409 14859.1241
5114.02661 1967.87734 825.688444 369.025635 172.143640
82.6489064 39.6480671 19.5554659 9.59867792 4.57627292
2.11418525 0.93074707 0.37997236 0.13782410 0.05512964
0.02205186 0.00882074
  0.00002589 -0.00001275  0.00000602 -0.00000215  0.00000083 -0.00000264  0.00000287 -0.00000414  0.00000435 -0.00000815  0.00000188
  0.00008876 -0.00004375  0.00002068 -0.00000737  0.00000284 -0.00000905  0.00000981 -0.00001419  0.00001519 -0.00002871  0.00000599
  0.00029860 -0.00014744  0.00006971 -0.00002485  0.00000958 -0.00003059  0.00003334 -0.00004809  0.00004919 -0.00009129  0.00002395
  0.00099206 -0.00049146  0.00023263 -0.00008290  0.00003193 -0.00010158  0.00010959 -0.00015880  0.00017730 -0.00034140  0.00005609
  0.00333752 -0.00166093  0.00078632 -0.00028040  0.00010816 -0.00034639  0.00037995 -0.00054670  0.00052703 -0.00095049  0.00032160
  0.01115859 -0.00560286  0.00266119 -0.00094875  0.00036518 -0.00115902  0.00124209 -0.00180639  0.00213655 -0.00422320  0.00046894
  0.03579344 -0.01823984  0.00867655 -0.00309778  0.00119570 -0.00384007  0.00424033 -0.00608810  0.00552796 -0.00967203  0.00411707
  0.10284430 -0.05403289  0.02593655 -0.00926443  0.00356501 -0.01129674  0.01204868 -0.01759627  0.02182499 -0.04421190  0.00332819
  0.23873604 -0.13144847  0.06360913 -0.02279664  0.00880926 -0.02841610  0.03168319 -0.04543883  0.03819392 -0.06445477  0.03608569
  0.38299712 -0.22416530  0.11064854 -0.03971454  0.01526675 -0.04807455  0.05031836 -0.07444934  0.10736158 -0.22792831 -0.00810655
  0.32254545 -0.13986125  0.06012923 -0.02110309  0.00827440 -0.02833918  0.03569740 -0.04707138 -0.02379852  0.12191574  0.12045090
  0.09346953  0.30688831 -0.21945558  0.08516823 -0.03359272  0.11551277 -0.14290893  0.20430611 -0.04976244  0.01746839 -0.42544538
  0.00206544  0.59595267 -0.47363617  0.18622638 -0.07197469  0.23086016 -0.24366134  0.41762615 -0.92123588  2.29909870  0.38396937
  0.00126214  0.23422649  0.06302931 -0.05237835  0.02084653 -0.08134148  0.09830867 -0.34439021  1.55791546 -5.87312166  0.11302813
 -0.00076089  0.01347326  0.71922514 -0.39509028  0.16333232 -0.65094408  0.98485619 -1.55607906 -0.09694929  7.20133953 -0.58927257
  0.00031108  0.00184660  0.37300814 -0.19730908  0.08129938  0.04288412 -1.02390178  3.00193711 -2.19215442 -5.92286854  0.80193394
 -0.00015538 -0.00062070  0.01886583  0.52376818 -0.29890954  1.38617838 -0.50985552 -2.22336581  3.40899001  3.81733556 -0.85539178
  0.00007071  0.00026978  0.00399920  0.60591311 -0.30938131 -0.88973765  1.53372427  0.38268729 -3.43183366 -2.15754377  0.94271981
 -0.00003499 -0.00013741 -0.00188817  0.10064879  0.34889167 -0.67295535 -1.09536309  1.25316364  3.22044913  1.26056557 -1.42959921
  0.00002035  0.00008047  0.00110074 -0.00518866  0.68620005  0.52691288 -0.32908167 -1.94664693 -2.58328795 -0.67020835  2.33718270
 -0.00000997 -0.00003939 -0.00054915  0.00300198  0.13948871  0.28633428  0.88080211  1.21045936  1.15761417  0.07950157 -2.93299055
  0.00000319  0.00001261  0.00017653 -0.00082045  0.01346438  0.04465692  0.08646227  0.00851176 -0.02552127  0.16664754  1.99810637
  4
   -276.7725    -59.9477    -11.4245     -1.2340
* d-type functions
   15   8, max 8 functions can be used
4108.48885 1722.31277 747.425561 332.000420 152.329537
72.4667004 35.2719276 17.5043252 8.54173610 4.08926005
1.87459311 0.71264801 0.27354766 0.08774806 0.03509922
  0.00039379 -0.00018832  0.00004562 -0.00008333  0.00009509 -0.00012281  0.00000027 -0.00002546
  0.00129802 -0.00061063  0.00013900 -0.00020828  0.00013890 -0.00030892 -0.00074826 -0.00151701
  0.00690235 -0.00332182  0.00080351 -0.00145544  0.00163283 -0.00213312 -0.00016882 -0.00078679
  0.02944254 -0.01411017  0.00328425 -0.00527880  0.00446727 -0.00778096 -0.01165826 -0.02439244
  0.10157102 -0.04996002  0.01201928 -0.02117754  0.02252345 -0.03103846 -0.01148051 -0.02962476
  0.25045008 -0.12351881  0.02889995 -0.04678456  0.04038990 -0.06969446 -0.09996975 -0.20753044
  0.39600891 -0.19045495  0.04626031 -0.08564590  0.09954494 -0.13282941 -0.01419854 -0.04431665
  0.32949117 -0.07738632  0.01201456 -0.01077745 -0.01173890 -0.04463325 -0.30230525 -0.62674787
  0.10210509  0.30185486 -0.08213094  0.11642457 -0.07695906  0.32232907  0.97469934  2.79213730
  0.00589347  0.52048378 -0.15959616  0.37563605 -0.58615701  0.73248776 -0.56627801 -3.78633723
  0.00090351  0.29881978 -0.00279533 -0.15776639  0.75560134 -1.77020171 -0.54621978  2.75470109
 -0.00019229  0.04031285  0.31808116 -0.87445898  0.33093873  1.42236895  1.27506954 -1.58192902
  0.00011982 -0.00265802  0.50217198  0.23011265 -1.03601817 -0.48023963 -1.54232017  0.98723276
 -0.00003093  0.00131482  0.37163634  0.54120864  0.43982882 -0.51793594  1.65723914 -0.64874925
  0.00001805 -0.00048403  0.03901244  0.11445148  0.47778750  0.78550670 -1.17954476  0.36194783
  3
    -45.4553     -6.1894     -0.2487
* f-type functions
   11    7, max 7 functions can be used
172.143640 82.6489064 39.6480671 19.5554659 9.59867792
4.57627292 2.11418525 0.93074707 0.37997236 0.15198894
0.06079557
  0.00296418 -0.00304645  0.00274536 -0.00405174  0.00658535 -0.00854914  0.00721171
  0.01083135 -0.01158435  0.01250615 -0.01696258  0.01108681 -0.00854207  0.03355497
  0.04277161 -0.04434821  0.04049067 -0.05914853  0.09251776 -0.12109286  0.11584231
  0.11518297 -0.12353607  0.13080421 -0.18184337  0.14319155 -0.12813552  0.35112166
  0.24315922 -0.23796285  0.20317153 -0.28163995  0.43533019 -0.51508379  0.22583805
  0.34293395 -0.26009762  0.20513232 -0.08299257 -0.54577673  1.30349464 -1.50810935
  0.33617097  0.00386847 -0.39393554  0.96396514 -0.47429546 -1.06755773  2.06163457
  0.22362729  0.50322527 -0.47503332 -0.57653238  1.27634898  0.21873272 -1.88970584
  0.08653758  0.40823038  0.49456116 -0.45861335 -1.15233763  0.63191321  1.59184634
  0.01041666  0.11379588  0.45428351  0.60447551  0.27653480 -1.23400420 -1.29867949
  0.00100488  0.02272695  0.12486630  0.24795831  0.50684832  1.06487481  0.73533816
  1
     -0.8341
* g-type functions
   4   4, max 4 functions can be used
6.104588 2.441835 0.976734 0.3906936 0.156277
  0.25664946 -0.54035248  0.65081148 -0.93909303
  0.42907188 -0.36649870 -0.32289362  1.49222011
  0.49998058  0.51663359 -0.63687282 -1.31411853
  0.11758432  0.41383400  0.97460933  0.72687910
  0
*  h-type ANO's, max 2 functions can be used
    2   2
2.930202 1.172081
  0.40511889 -1.09582277
  0.72847636  0.91338439
  0
************************************************************************
/Tb.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Tb Terbium atom                                                      *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f,6p (5d) orbitals. 5s,5p correlated in CASPT2      *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Tb(6Hu,f9s2)    0.000  CASPT2  1/4                      *
*              Tb(8Gg,f8s2d)   0.000  CASPT2  1/4                      *
*              Tb+(7Hu,f7s1)   0.000  CASPT2  1/4                      *
*              Tb(6Hu,f7s2)    0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Tb,6Hu)    8Gg        IP(7Hu)          *
* MB: 6s5p3d1f          -11698.74003606  -1.122        5.531           *
* DZP:7s6p3d2f1g        -11699.29633846  -0.275        5.721           *
* TZP:8s7p4d3f2g1h      -11699.46384574  -0.004        5.757           *
* QZP:9s8p5d4f3g2h      -11699.50570918  -0.053        5.822           *
* large:12s11p8d7f4g2h   11699.52537105  -0.055        5.860           *
* Primitive:            -11699.52708749  -0.048        5.858           *
* Expt (J averaged).                     -0.315        5.864           *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   65.00   5
* s-type functions, max 12 functions can be used
   25   12
48375636.1 9671040.30 2446885.31 699121.858 220488.132
75257.6274 27463.6264 10590.6816 4270.35744 1788.90336
775.654722 344.306786 157.890582 75.0911159 36.5616592
18.1547566 8.85716066 4.23756820 1.93920437 0.73194772
0.29277908 0.11711164 0.04684465 0.01873786 0.00749515
  0.00048301 -0.00017594  0.00008189 -0.00003934  0.00001524 -0.00000443  0.00001147 -0.00002084  0.00002733 -0.00002372   0.00004910 -0.00001439
  0.00088311 -0.00032217  0.00014997 -0.00007207  0.00002791 -0.00000812  0.00002100 -0.00003813  0.00005008 -0.00004374   0.00009049 -0.00002576
  0.00228707 -0.00083610  0.00038935 -0.00018709  0.00007247 -0.00002108  0.00005456 -0.00009914  0.00012992 -0.00011228   0.00023258 -0.00006962
  0.00490402 -0.00180042  0.00083893 -0.00040325  0.00015617 -0.00004542  0.00011741 -0.00021317  0.00028040 -0.00024664   0.00050992 -0.00014006
  0.01065071 -0.00393873  0.00183747 -0.00088323  0.00034220 -0.00009954  0.00025794 -0.00046899  0.00061289 -0.00052242   0.00108398 -0.00034577
  0.02222189 -0.00831907  0.00388804 -0.00187054  0.00072430 -0.00021064  0.00054356 -0.00098590  0.00130333 -0.00117307   0.00242110 -0.00059049
  0.04632921 -0.01772337  0.00831269 -0.00399930  0.00155057 -0.00045116  0.00117248 -0.00213546  0.00276975 -0.00227180   0.00473125 -0.00177024
  0.09516477 -0.03778391  0.01782311 -0.00859741  0.00332844 -0.00096775  0.00248767 -0.00450201  0.00602080 -0.00569587   0.01172924 -0.00211954
  0.18676399 -0.07959743  0.03799425 -0.01834031  0.00712293 -0.00207352  0.00541979 -0.00990484  0.01266307 -0.00959332   0.02012958 -0.00992875
  0.31107711 -0.15150100  0.07394921 -0.03599650  0.01394065 -0.00405177  0.01033463 -0.01862000  0.02552880 -0.02656259   0.05459241 -0.00385570
  0.34504207 -0.21222540  0.10823510 -0.05292352  0.02068701 -0.00603288  0.01608906 -0.02974935  0.03615312 -0.01917418   0.04193814 -0.04734579
  0.16170590 -0.06598492  0.03107395 -0.01558765  0.00576871 -0.00164316  0.00296204 -0.00400407  0.01376743 -0.04697781   0.09175491  0.07257977
  0.00995633  0.43127242 -0.33325376  0.18222141 -0.07166635  0.02081902 -0.05082069  0.08942757 -0.14401658  0.22508570  -0.46579484 -0.12868850
  0.00324336  0.57571582 -0.63468218  0.37132392 -0.15274624  0.04495189 -0.12712689  0.24341923 -0.26695275 -0.00836446  -0.05610381  0.74400411
 -0.00248641  0.15159020  0.07334191 -0.05623478  0.02974713 -0.00940399  0.04578124 -0.10553931 -0.01494685  0.61564088  -1.16287645 -1.43605601
  0.00166657  0.00591356  0.91375147 -1.03363539  0.47380600 -0.13991446  0.34875373 -0.64914594  1.42350846 -2.83237346   7.12527801  0.97671124
 -0.00104807 -0.00105644  0.32601910 -0.27203109  0.14115903 -0.04485433  0.19012852 -0.37635662 -0.50115836  3.73920451 -13.49777280  0.39252544
  0.00058857  0.00059572  0.00489369  1.07473311 -0.81295711  0.26241500 -1.08455255  2.54182781 -3.53903090 -1.25392631  14.32456092 -1.41203000
 -0.00026041 -0.00042851  0.00383872  0.42145761 -0.43195842  0.14142572  0.30041147 -1.81387428  5.80162549 -2.12792244 -10.08867692  1.59399354
  0.00010787  0.00022554 -0.00133784 -0.00258470  0.91603107 -0.37571503  1.12558798 -1.48263261 -4.80655772  4.72218436   6.36040393 -1.69269919
 -0.00007697 -0.00010395  0.00070715  0.00743831  0.49802028 -0.44432821 -0.31667584  3.12231920  2.10582133 -6.72284270  -4.74793546  2.27421574
  0.00004165  0.00006874 -0.00041541 -0.00388260 -0.02307053  0.23004651 -1.10011848 -1.56716862  1.15200174  7.30364448   3.26602079 -3.27110835
 -0.00002018 -0.00004367  0.00019949  0.00220067  0.03937849  0.82522327 -0.22330713 -0.82103341 -2.51345119 -5.74662434  -1.72686130  4.55885275
  0.00001164  0.00001623 -0.00011015 -0.00100488 -0.00485224  0.21249590  1.17224480  1.14249080  1.53192929  2.64019312   0.33234787 -5.02866883
 -0.00000312 -0.00000516  0.00003034  0.00029368  0.00259321 -0.00479230 -0.07771207 -0.05967747 -0.16362762 -0.30827045   0.22485892  2.88232563
  6
  -1917.7245   -322.5124    -73.4052    -15.3899     -2.1169     -0.1821
* p-type functions
   22    11
6434586.89 984118.402 208047.195 53481.9586 16043.5143
5496.97071 2105.55550 879.814351 391.779348 182.132682
87.1893914 41.7851637 20.5668880 10.0823754 4.79891281
2.21094266 0.96973153 0.38789261 0.15515704 0.06206282
0.02482512 0.00993005
  0.00002621 -0.00001323  0.00000555 -0.00000198  0.00000131 -0.00000310  0.00000401 -0.00000457  0.00000476 -0.00000736  0.00001621
  0.00008890 -0.00004494  0.00001885 -0.00000671  0.00000444 -0.00001051  0.00001359 -0.00001566  0.00001676 -0.00002535  0.00004919
  0.00029667 -0.00015025  0.00006303 -0.00002245  0.00001487 -0.00003526  0.00004575 -0.00005125  0.00005152 -0.00008223  0.00021060
  0.00097674 -0.00049627  0.00020845 -0.00007426  0.00004908 -0.00011601  0.00014940 -0.00017683  0.00019989 -0.00028953  0.00040413
  0.00326019 -0.00166418  0.00069911 -0.00024908  0.00016512 -0.00039249  0.00051204 -0.00055303  0.00050752 -0.00087318  0.00298603
  0.01083899 -0.00558151  0.00235320 -0.00083857  0.00055358 -0.00130567  0.00167294 -0.00205807  0.00250164 -0.00343866  0.00232668
  0.03469580 -0.01813153  0.00765586 -0.00272893  0.00181155 -0.00431698  0.00566321 -0.00589511  0.00486860 -0.00915616  0.04010467
  0.10003206 -0.05386547  0.02296905 -0.00819316  0.00540517 -0.01273031  0.01625976 -0.02068128  0.02661065 -0.03535094  0.00599465
  0.23438985 -0.13225773  0.05687778 -0.02030783  0.01351148 -0.03232132  0.04276434 -0.04259476  0.03028870 -0.06536567  0.37258365
  0.38184766 -0.22910455  0.10069681 -0.03601241  0.02369992 -0.05552521  0.07008776 -0.09899915  0.14722970 -0.17597764 -0.26783173
  0.32822642 -0.14976410  0.05743401 -0.02027381  0.01384715 -0.03467843  0.04982786 -0.00823178 -0.10476479  0.03723117  1.54306118
  0.09760182  0.30869451 -0.20172240  0.07513584 -0.05172608  0.13012184 -0.18936899  0.10886765  0.12859215  0.17518087 -5.57253033
  0.00257922  0.62235166 -0.45186487  0.17068795 -0.11404722  0.27385809 -0.37373884  0.77301494 -1.56258139  1.74895234  8.59719244
  0.00124227  0.23619718  0.06961728 -0.04722975  0.03280000 -0.08944179  0.20115344 -1.09647703  3.34459042 -4.90323134 -7.94690284
 -0.00101603 -0.02109394  0.72736343 -0.35659647  0.27880023 -0.83129135  1.52581268 -0.77733003 -3.35134569  6.32409119  5.39669482
  0.00017986 -0.01654417  0.38319641 -0.19102138  0.06228722  0.28975253 -2.31835406  3.11266240  1.80208386 -5.59285500 -3.10091062
 -0.00017869 -0.00208412  0.00590390  0.50146800 -0.49700548  1.35250655  0.80827063 -3.82647300 -0.08322011  4.10319977  1.61748794
  0.00006018 -0.00043129 -0.01381510  0.61456783 -0.22416033 -1.14721661  1.23025827  3.21976534 -1.27019778 -3.10138130 -0.85647384
 -0.00004365 -0.00014844 -0.00527307  0.10460206  0.41717758 -0.46529265 -1.99597324 -1.93930922  2.39244782  2.71684679  0.49800920
  0.00002189  0.00002669  0.00094621  0.00784382  0.66421196  0.78388712  0.99661797  0.27033066 -3.01858981 -2.33502866 -0.23424525
 -0.00001050 -0.00001292 -0.00050737 -0.00245253  0.06899374  0.06924018  0.13361648  0.56007899  2.29438862  1.46350512 -0.02069867
  0.00000333  0.00000393  0.00015675  0.00094689  0.00140223  0.00864225  0.01934684 -0.07540876 -0.50119880 -0.30398725  0.14136689
  4
   -287.0775    -62.1822    -11.5848     -1.1236
* d-type functions
   15     8
4270.35744 1788.90336 775.654722 344.306786 157.890582
75.0911159 36.5616592 18.1547566 8.85716066 4.23756820
1.93920437 0.73194772 0.27881497 0.08855477 0.03542190
  0.00039930 -0.00019098  0.00005823 -0.00008224  0.00012169 -0.00008673  0.00001857 -0.00009571
  0.00130925 -0.00061620  0.00017245 -0.00020196  0.00021635 -0.00052990 -0.00082278 -0.00121617
  0.00694943 -0.00334544  0.00101764 -0.00142684  0.00208682 -0.00156991  0.00012454 -0.00187475
  0.02961372 -0.01419920  0.00409496 -0.00512845  0.00628668 -0.01034315 -0.01240495 -0.02138416
  0.10221826 -0.05030577  0.01516676 -0.02073124  0.02929222 -0.02668639 -0.00879748 -0.03985855
  0.25193466 -0.12432792  0.03606876 -0.04547008  0.05641106 -0.09033007 -0.10525485 -0.18266428
  0.39710474 -0.19090530  0.05850942 -0.08371691  0.12647856 -0.09471030  0.01029827 -0.10662462
  0.32775853 -0.07415050  0.01298256 -0.00824641  0.00120703 -0.14814653 -0.33893808 -0.44539208
  0.10015687  0.30649361 -0.10187772  0.11478464 -0.15752120  0.62193546  1.18832307  2.49400785
  0.00552663  0.51718202 -0.20851802  0.37608686 -0.75186373  0.27173836 -1.23953642 -3.53282422
  0.00084938  0.29713705  0.01912631 -0.20902346  1.21903351 -1.54588925  0.41936762  2.64713842
 -0.00019064  0.04181814  0.44416169 -0.83079427 -0.12472827  1.81259552  0.34135245 -1.58786387
  0.00010975 -0.00267137  0.48192731  0.37882941 -0.89008919 -1.32876943 -0.83533658  1.07286623
 -0.00003916  0.00139619  0.26170045  0.58473775  0.77295633  0.38666414  1.44689914 -0.85424462
  0.00001696 -0.00052558  0.02288821  0.04863496  0.07850080  0.32755606 -1.38270925  0.58374578
  2
    -47.2204     -6.1814
* f-type functions
   11     7
182.132682 87.1893914 41.7851637 20.5668880 10.0823754
4.79891281 2.21094266 0.96973153 0.39355152 0.15742060
0.06296824
  0.00284923 -0.00296424  0.00315719 -0.00382985  0.00610941 -0.00827229  0.00284349
  0.01053004 -0.01116496  0.01359316 -0.01471295  0.01228171 -0.01791958  0.03936659
  0.04193472 -0.04386378  0.04720669 -0.05640010  0.08771861 -0.12257833  0.05662273
  0.11363177 -0.12115005  0.14601136 -0.16387299  0.15964581 -0.23610528  0.42324245
  0.23891181 -0.24044010  0.24339655 -0.28912725  0.43618136 -0.49826705 -0.06557168
  0.33538025 -0.26073334  0.19970594 -0.02011600 -0.57214561  1.56981341 -1.01621901
  0.33272374  0.00401561 -0.43451406  0.86574462 -0.46525941 -1.50766128  1.66166807
  0.23609002  0.43459736 -0.44591589 -0.51607760  1.27026278  0.63782112 -1.74454539
  0.10513467  0.43870175  0.44225563 -0.47371011 -1.07742269  0.30536162  1.68785115
  0.01391114  0.15666143  0.42988702  0.54873009  0.17498950 -0.95100942 -1.53891948
 -0.00200190  0.02577594  0.14210594  0.34182680  0.52145115  0.85488979  0.92510286
  1
     -0.4913
* g-type functions
   4   4
6.042490 2.416996 0.9667984 0.3867193
  0.25556700 -0.62568991  0.74057183 -0.81120420
  0.43768263 -0.28678284 -0.59646148  1.42120672
  0.48040363  0.52225353 -0.37317771 -1.41654752
  0.13805867  0.35486305  0.87549604  0.86707530
  0
* h-type functions
   2   2
2.900395 1.160158
  0.54479022 -1.03351451
  0.60292330  1.00071580
  0
************************************************************************
/Dy.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Dy Dysprosium atom                                                   *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2         *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Dy(5Ig,f10s2)   0.000  CASPT2  1/4                      *
*              Dy(7Hu,f9s2d)   0.000  CASPT2  1/4                      *
*              Dy+(6Ig,f10s1)  0.000  CASPT2  1/4                      *
*              Dy(5Ig,f10s2)   0.010  CASPT2  1/4  no active 6p        *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Dy,5Ig)    7Hu        IP(6Ig)          *
* MB: 6s5p3d1f           -12146.49052617   0.180       5.528 	       *
* DZP:7s6p3d2f1g         -12147.12418963   0.986       5.812 	       *
* TZP:8s7p4d3f2g1h       -12147.30774443   1.221       5.829 	       *
* QZP:9s8p5d4f3g2h       -12147.35532213   1.165       5.893 	       *
* large:12s11p8d7f4g2h   -12147.37712208   1.160       5.929 	       *
* Primitive:             -12147.37895696   1.157       5.928 	       *
* Expt (J averaged).                       0.626       5.939	       *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   66.00   5
* s-type functions, max 12 functions can be used
   25   12
48703424.0 9835905.78 2507419.33 720107.291 227915.188
77972.0454 28493.1637 10994.2054 4432.76659 1855.93530
804.115628 356.717248 163.510611 77.7468785 37.8689264
18.8149364 9.17736071 4.38814536 2.00478195 0.75156290
0.30062516 0.12025006 0.04810002 0.01924001 0.00769600
  0.00051062 -0.00018679  0.00008715 -0.00004197  0.00001623 -0.00000477  0.00001315 -0.00002160  0.00002850 -0.00002612   0.00005215 -0.00001374
  0.00091639 -0.00033574  0.00015669 -0.00007546  0.00002917 -0.00000858  0.00002363 -0.00003881  0.00005128 -0.00004727   0.00009429 -0.00002402
  0.00236982 -0.00087008  0.00040620 -0.00019563  0.00007564 -0.00002224  0.00006131 -0.00010077  0.00013283 -0.00012119   0.00024223 -0.00006536
  0.00504151 -0.00185896  0.00086841 -0.00041835  0.00016172 -0.00004754  0.00013091 -0.00021500  0.00028443 -0.00026407   0.00052603 -0.00012873
  0.01090246 -0.00404956  0.00189401 -0.00091246  0.00035289 -0.00010376  0.00028639 -0.00047092  0.00061916 -0.00055736   0.00111705 -0.00032353
  0.02261548 -0.00850442  0.00398490 -0.00192142  0.00074263 -0.00021829  0.00060006 -0.00098470  0.00130894 -0.00124284   0.00246719 -0.00052664
  0.04689622 -0.01802220  0.00847490 -0.00408667  0.00158160 -0.00046509  0.00128761 -0.00212041  0.00276791 -0.00239944   0.00484171 -0.00167121
  0.09576921 -0.03819922  0.01806638 -0.00873429  0.00337470 -0.00099179  0.00271605 -0.00444871  0.00597951 -0.00596367   0.01176906 -0.00174527
  0.18702809 -0.08005879  0.03831646 -0.01853919  0.00718665 -0.00211419  0.00588848 -0.00972556  0.01252010 -0.01003359   0.02053546 -0.00954762
  0.31055332 -0.15174939  0.07426101 -0.03622926  0.01399717 -0.00411230  0.01117732 -0.01823945  0.02511197 -0.02753835   0.05389019 -0.00174149
  0.34439942 -0.21181579  0.10826990 -0.05306712  0.02070126 -0.00609900  0.01734779 -0.02894414  0.03546611 -0.01993985   0.04405010 -0.04759857
  0.16185973 -0.06452100  0.03005414 -0.01505805  0.00552152 -0.00159367  0.00298113 -0.00374778  0.01302725 -0.04801100   0.08471864  0.07999726
  0.01008270  0.43261834 -0.33597759  0.18427161 -0.07218752  0.02120503 -0.05524760  0.08846365 -0.14209884  0.23341613  -0.45070996 -0.15461327
  0.00324412  0.57466530 -0.63590421  0.37361716 -0.15343224  0.04557852 -0.13781894  0.23720559 -0.26273072 -0.00736144  -0.10045141  0.78261637
 -0.00248632  0.15019709  0.08114765 -0.06359666  0.03339437 -0.01049085  0.05257394 -0.10483675 -0.00925251  0.63363529  -1.05106639 -1.59184920
  0.00163138  0.00587647  0.91500815 -1.04227461  0.47561418 -0.14203101  0.38038991 -0.64681977  1.39977708 -2.94338705   6.95731885  1.43565732
 -0.00105311 -0.00111289  0.32079411 -0.25331861  0.13200862 -0.04203827  0.19176141 -0.33030623 -0.51897772  3.91901068 -13.35336726 -0.37069649
  0.00062977  0.00063454  0.00486577  1.07760000 -0.81808349  0.26539425 -1.18360413  2.47056998 -3.41971263 -1.38595391  14.26198296 -0.57476385
 -0.00023431 -0.00043087  0.00376344  0.41151803 -0.41033224  0.13626068  0.38466386 -1.83682961  5.61545026 -2.08080765 -10.09574541  0.91740135
  0.00005661  0.00021594 -0.00142450 -0.00265658  0.91652097 -0.38106898  1.18550874 -1.36176016 -4.63032848  4.73023987   6.46450740 -1.13599964
 -0.00010589 -0.00011463  0.00057648  0.00742910  0.48350787 -0.43085190 -0.44340253  3.07056964  1.95326424 -6.74959780  -4.96513545  1.70726613
  0.00004483  0.00007125 -0.00038449 -0.00384615 -0.01942043  0.22604469 -1.07254728 -1.62013597  1.31607314  7.33925895   3.55850759 -2.73023172
 -0.00000908 -0.00004207  0.00022269  0.00203717  0.04117364  0.80254130 -0.13239773 -0.82657694 -2.69011341 -5.85206296  -2.07545697  4.15797349
  0.00001628  0.00001783 -0.00009191 -0.00103399 -0.00227057  0.23566263  1.08074075  1.19474292  1.65953015  2.81929264   0.66603750 -4.85685643
 -0.00000336 -0.00000537  0.00002816  0.00029030  0.00231050 -0.00603435 -0.06909287 -0.06570914 -0.20494624 -0.43200143   0.05054492  2.86945531
  6
  -1983.7591   -335.0431    -76.4889    -16.0107     -2.1760     -0.1845
* p-type functions
   22    11
6873747.25 1057919.64 224119.965 57590.4869 17230.9546
5880.06430 2242.72524 933.490886 414.230948 191.936524
91.6221274 43.8611428 21.5452745 10.5469112 5.01110350
2.30220189 1.00615809 0.40246323 0.16098529 0.06439411
0.02575764 0.01030306
  0.00002666 -0.00001322  0.00000626 -0.00000217  0.00000174 -0.00000310  0.00000412 -0.00000463  0.00000473 -0.00000757  0.00001656
  0.00008947 -0.00004441  0.00002105 -0.00000729  0.00000586 -0.00001041  0.00001382 -0.00001570  0.00001645 -0.00002577  0.00004979
  0.00029634 -0.00014736  0.00006986 -0.00002420  0.00001948 -0.00003465  0.00004610 -0.00005099  0.00005050 -0.00008312  0.00021059
  0.00096719 -0.00048248  0.00022899 -0.00007935  0.00006374 -0.00011303  0.00014968 -0.00017451  0.00019217 -0.00028903  0.00040528
  0.00320383 -0.00160580  0.00076224 -0.00026418  0.00021288 -0.00037961  0.00050674 -0.00054094  0.00049315 -0.00087016  0.00293475
  0.01059206 -0.00535410  0.00254986 -0.00088417  0.00070936 -0.00125515  0.00165715 -0.00200660  0.00236510 -0.00338315  0.00230637
  0.03382242 -0.01734906  0.00827371 -0.00287033  0.00231667 -0.00414154  0.00554898 -0.00570845  0.00471836 -0.00905369  0.03923240
  0.09775736 -0.05162290  0.02484149 -0.00863138  0.00692082 -0.01222770  0.01612064 -0.02017290  0.02509745 -0.03473105  0.00575338
  0.23086474 -0.12769733  0.06192917 -0.02155795  0.01744556 -0.03130606  0.04220192 -0.04157383  0.03004792 -0.06535524  0.36735684
  0.38098619 -0.22389326  0.11079347 -0.03870530  0.03096556 -0.05443014  0.07137339 -0.09864379  0.14020442 -0.17571879 -0.26115955
  0.33293017 -0.15241264  0.06721320 -0.02292433  0.01903911 -0.03563671  0.05014447 -0.00950035 -0.09185260  0.02887900  1.55612299
  0.10085375  0.29251263 -0.21134869  0.07942482 -0.06706591  0.12652894 -0.18308254  0.10129210  0.11376015  0.17336604 -5.57145732
  0.00273707  0.60300143 -0.48031630  0.18403668 -0.15121810  0.27224936 -0.39372467  0.78526473 -1.49926074  1.77863308  8.54942304
  0.00126568  0.24249463  0.05368759 -0.04800893  0.04549055 -0.09403040  0.23727068 -1.12610374  3.20230672 -4.94041270 -7.87625288
 -0.00075274  0.01405951  0.71825381 -0.37734966  0.37839782 -0.83289852  1.48745987 -0.69609896 -3.17813315  6.34068654  5.33284242
  0.00031427  0.00187369  0.37777337 -0.19918231  0.04045255  0.37973994 -2.33432997  3.00202706  1.65971159 -5.58726301 -3.05946216
 -0.00015858 -0.00062766  0.02067059  0.49696473 -0.68804394  1.23004075  0.90264391 -3.76106981  0.01354548  4.09450444  1.60127826
  0.00007634  0.00032028  0.00478163  0.61274689 -0.07519176 -1.20088909  1.12887094  3.21549149 -1.34485103 -3.08820147 -0.85516829
 -0.00004221 -0.00016848 -0.00217212  0.10916501  0.49911417 -0.33516687 -1.96163411 -1.95193731  2.46632747  2.68518688  0.50312190
  0.00002262  0.00009305  0.00121056  0.00770242  0.53286480  0.83057532  1.01583216  0.26471943 -3.09395437 -2.29449154 -0.24862796
 -0.00001084 -0.00004439 -0.00059588 -0.00205505  0.06155774  0.07822070  0.13301871  0.58059072  2.35946333  1.44634743  0.00552946
  0.00000344  0.00001410  0.00018992  0.00083932  0.00036550  0.00872590  0.01962353 -0.08419957 -0.53954203 -0.32294170  0.11713574
  4
   -297.8573    -64.7677    -12.0416     -1.1473
* d-type functions
   15     8
4432.76659 1855.93530 804.115628 356.717248 163.510611
77.7468785 37.8689264 18.8149364 9.17736071 4.38814536
2.00478195 0.75156290 0.28409153 0.08929497 0.03571798
  0.00040529 -0.00019466  0.00005910 -0.00008240  0.00012196 -0.00008473  0.00000165 -0.00010168
  0.00132115 -0.00062435  0.00017362 -0.00020321  0.00023420 -0.00054989 -0.00053237 -0.00126444
  0.00700052 -0.00338464  0.00102541 -0.00142046  0.00208260 -0.00152534 -0.00008410 -0.00195646
  0.02979034 -0.01434480  0.00411341 -0.00512371  0.00653222 -0.01056462 -0.00825536 -0.02220392
  0.10285194 -0.05084729  0.01526330 -0.02064304  0.02943213 -0.02630603 -0.00774986 -0.04137282
  0.25333255 -0.12556523  0.03622242 -0.04540741  0.05847198 -0.09214319 -0.07035056 -0.18950867
  0.39807990 -0.19208143  0.05867513 -0.08302307  0.12587606 -0.09171499 -0.00296257 -0.11381974
  0.32606805 -0.07116155  0.01177525 -0.00741375  0.00649177 -0.15906356 -0.21096184 -0.46473155
  0.09839079  0.31223450 -0.10295527  0.11752781 -0.18276148  0.66307894  0.74618344  2.60128064
  0.00522266  0.51695902 -0.20842942  0.36949961 -0.72012887  0.19684354 -0.66274139 -3.65118421
  0.00082068  0.29235923  0.02569030 -0.21701068  1.20793867 -1.47195334  0.00857658  2.67004290
 -0.00018753  0.04017088  0.44985419 -0.81737173 -0.13312085  1.76538739  0.55736150 -1.50903020
  0.00010876 -0.00257837  0.48110489  0.38179704 -0.87820366 -1.31096222 -0.95121797  0.92441310
 -0.00003808  0.00136356  0.25089251  0.57870432  0.77689528  0.38252443  1.54238577 -0.62066935
  0.00001676 -0.00051167  0.03211638  0.05747733  0.06296428  0.32770766 -1.45272704  0.36631694
  2
    -49.3198     -6.4495
* f-type functions
   11     7
191.936524 91.6221274 43.8611428 21.5452745 10.5469112
5.01110350 2.30220189 1.00615809 0.40632415 0.16252966
0.06501186
  0.00282264 -0.00304480  0.00320732 -0.00391541  0.00587880 -0.00747446  0.00230034
  0.01054334 -0.01157445  0.01375268 -0.01436845  0.01227683 -0.02022417  0.04118606
  0.04227740 -0.04586565  0.04873740 -0.05833700  0.08560343 -0.11366748  0.05030467
  0.11522458 -0.12726733  0.15040619 -0.16441954  0.16212350 -0.26108474  0.44912321
  0.24128770 -0.25118357  0.25366062 -0.30279401  0.42873819 -0.44405396 -0.12588525
  0.33641748 -0.26298914  0.17960333  0.03979829 -0.61232209  1.52402438 -0.94284920
  0.33089588  0.02145490 -0.48019965  0.82856567 -0.37988987 -1.50664967  1.60464772
  0.23406372  0.44728066 -0.39520092 -0.57162244  1.21579789  0.66824532 -1.70805545
  0.10588540  0.42666992  0.47485034 -0.41335737 -1.09096596  0.27223684  1.66861784
  0.01641108  0.13926544  0.40928466  0.57250285  0.21604291 -0.93487909 -1.53516839
 -0.00020473  0.01908808  0.12171316  0.32225029  0.51830080  0.85816816  0.93196966
  1
     -0.4904
* g-type functions
   4   4
6.670112 2.668045 1.067218 0.426887
  0.24895926 -0.61348622  0.75012430 -0.81379903
  0.42755061 -0.30814390 -0.58658254  1.42392910
  0.48636482  0.50096055 -0.39630435 -1.41592177
  0.15364251  0.37473538  0.86901535  0.86260062
  0
* h-type functions
   2   2
3.201654 1.280661
  0.52157065 -1.04542433
  0.62512412  0.98699940
  0
************************************************************************
/Ho.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Ho Holmium atom                                                      *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2         *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Ho(4Iu,f11s2)   0.000  CASPT2  1/4                      *
*              Ho(6Lg,f10s2d)  0.000  CASPT2  1/4                      *
*              Ho+(5Iu,f10s1)  0.000  CASPT2  1/4                      *
*              Ho(4Iu,f10s2)   0.010  CASPT2  1/4                      *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Ho,4Iu)     6Lg        IP(5Iu)         *
* MB: 6s5p3d1f          -12604.96859802    0.417       5.619	       *
* DZP:7s6p3d2f1g        -12605.68665305    1.412       5.839	       *
* TZP:8s7p4d3f2g1h      -12605.89516647    1.703       5.891	       *
* QZP:9s8p5d4f3g2h      -12605.95479159    1.640       5.968	       *
* large:12s11p8d7f4g2h  -12605.98244410    1.616       6.008	       *
* Primitive:            -12605.99191685    1.629       6.006	       *
* Expt (J averaged).                         ?         6.022	       *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   67.00   5
* s-type functions, max 12 functions can be used
   25   12
49421634.7 10063669.2 2581201.03 744311.315 236206.874
80936.0875 29599.3048 11422.6055 4603.66485 1925.97873
833.679565 369.548207 169.283367 80.4614158 39.1996508
19.4838584 9.49990708 4.53854094 2.06972027 0.77043704
0.30817481 0.12326992 0.04930797 0.01972318 0.00788927
  0.00053693 -0.00019726  0.00009226 -0.00004453  0.00001719 -0.00000492  0.00001244 -0.00002345  0.00002749 -0.00002132  0.00002522  -0.00005374
  0.00094824 -0.00034891  0.00016323 -0.00007879  0.00003042 -0.00000871  0.00002199 -0.00004145  0.00004866 -0.00003786  0.00004501  -0.00009554
  0.00244888 -0.00090299  0.00042258 -0.00020398  0.00007877 -0.00002256  0.00005699 -0.00010747  0.00012592 -0.00009746  0.00011490  -0.00024549
  0.00517297 -0.00191574  0.00089710 -0.00043317  0.00016722 -0.00004790  0.00012084 -0.00022772  0.00026766 -0.00020896  0.00024976  -0.00052792
  0.01114321 -0.00415719  0.00194908 -0.00094116  0.00036351 -0.00010413  0.00026330 -0.00049676  0.00058074 -0.00044653  0.00052091  -0.00112239
  0.02299166 -0.00868456  0.00407928 -0.00197144  0.00076092 -0.00021793  0.00054898 -0.00103371  0.00122012 -0.00096329  0.00117145  -0.00244492
  0.04743498 -0.01831190  0.00863254 -0.00417242  0.00161271 -0.00046206  0.00117151 -0.00221341  0.00257139 -0.00194141  0.00219680  -0.00484502
  0.09633198 -0.03859868  0.01830100 -0.00886802  0.00342151 -0.00097974  0.00245969 -0.00462310  0.00551048 -0.00446192  0.00563223  -0.01145898
  0.18724147 -0.08049346  0.03862224 -0.01873175  0.00725256 -0.00207884  0.00529982 -0.01004200  0.01152383 -0.00838260  0.00886897  -0.02058784
  0.31001204 -0.15196651  0.07454823 -0.03645234  0.01406164 -0.00402541  0.01003672 -0.01879589  0.02289034 -0.01950871  0.02638046  -0.05137159
  0.34383985 -0.21141427  0.10829110 -0.05320488  0.02073639 -0.00595307  0.01547345 -0.02961239  0.03252402 -0.02037204  0.01495018  -0.04646853
  0.16212074 -0.06315449  0.02907543 -0.01454743  0.00528506 -0.00148475  0.00259126 -0.00373127  0.01092915 -0.02246646  0.05287597  -0.07172370
  0.01022327  0.43394152 -0.33864811  0.18630098 -0.07283360  0.02085150 -0.05004833  0.09204228 -0.12869353  0.14014987 -0.24132501   0.41374556
  0.00323159  0.57368566 -0.63709205  0.37586660 -0.15439999  0.04470155 -0.12298361  0.24269204 -0.24410348  0.09311270  0.07056658   0.17262290
 -0.00248310  0.14876298  0.08922148 -0.07123722  0.03723580 -0.01134708  0.04816391 -0.10930762  0.00700058  0.23981552 -0.73988986   0.84249190
  0.00162360  0.00585244  0.91620549 -1.05075931  0.47837156 -0.13924543  0.34418482 -0.67202928  1.24801582 -1.63225402  3.18649957  -6.51639190
 -0.00104849 -0.00117002  0.31538615 -0.23389073  0.12285541 -0.03819924  0.15518285 -0.30439834 -0.44357372  1.68469482 -4.79054310  12.81850524
  0.00062976  0.00065560  0.00474916  1.08043508 -0.82566503  0.26105930 -1.03391222  2.47654164 -3.08401129  0.85052160  3.21771878 -13.90043923
 -0.00023010 -0.00044352  0.00364316  0.40127454 -0.38962272  0.12619776  0.32421454 -1.83215824  4.91242960 -3.30939474 -0.16792238  10.01205583
  0.00005366  0.00022595 -0.00138774 -0.00295333  0.92210078 -0.37554521  1.04909103 -1.36404977 -3.71490895  4.58783274 -2.45635148  -6.67768640
 -0.00010427 -0.00011421  0.00052549  0.00725072  0.47174823 -0.41994714 -0.30424594  2.88782253  0.94795670 -4.99682303  4.65597202   5.50639217
  0.00004438  0.00007284 -0.00036196 -0.00377468 -0.01811763  0.22989916 -1.01394708 -1.28042729  1.99341504  3.73543856 -6.26689382  -4.46030072
 -0.00001071 -0.00004404  0.00022013  0.00199486  0.03567978  0.78910565 -0.28263384 -0.89534061 -2.55300987 -0.98755747  6.68110797   3.36383040
  0.00001547  0.00001799 -0.00008473 -0.00100982 -0.00268277  0.23357290  1.04301341  0.92728328  0.86439367 -1.61349506 -5.30981551  -2.07431570
 -0.00000310 -0.00000555  0.00002703  0.00028362  0.00242785  0.00948994  0.07989896  0.12234888  0.35731150  1.61067108  2.30091298   0.74612798
  6
  -2051.1570   -347.8855    -79.6575    -16.6532     -2.2395     -0.1874
* p-type functions
   22    11
7359797.53 1139454.11 241859.285 62119.4675 18537.0632
6299.82009 2392.28381 991.755978 438.544555 202.565672
96.4481016 46.1395653 22.6231167 11.0626624 5.25030478
2.40683469 1.04810098 0.41924039 0.16769615 0.06707846
0.02683138 0.01073255
  0.00002706 -0.00001346  0.00000639 -0.00000220  0.00000149 -0.00000283  0.00000269 -0.00000441  0.00000460 -0.00000785  0.00000419
  0.00008988 -0.00004476  0.00002127 -0.00000733  0.00000496 -0.00000941  0.00000894 -0.00001467  0.00001554 -0.00002675  0.00001373
  0.00029548 -0.00014742  0.00007006 -0.00002415  0.00001636 -0.00003105  0.00002958 -0.00004841  0.00004937 -0.00008345  0.00004676
  0.00095607 -0.00047847  0.00022765 -0.00007848  0.00005309 -0.00010053  0.00009536 -0.00015688  0.00017218 -0.00030169  0.00014318
  0.00314273 -0.00158039  0.00075207 -0.00025930  0.00017590 -0.00033433  0.00031954 -0.00052119  0.00050479 -0.00082856  0.00052036
  0.01033123 -0.00523844  0.00250102 -0.00086270  0.00058304 -0.00110227  0.00104230 -0.00172236  0.00199211 -0.00358917  0.00152430
  0.03290486 -0.01693003  0.00809390 -0.00279331  0.00189760 -0.00361337  0.00346544 -0.00563380  0.00515466 -0.00816761  0.00581573
  0.09533436 -0.05046055  0.02434028 -0.00841277  0.00568289 -0.01073304  0.01012726 -0.01681525  0.02033631 -0.03759419  0.01467143
  0.22691861 -0.12577216  0.06113639 -0.02117042  0.01441576 -0.02752566  0.02653018 -0.04302516  0.03677081 -0.05595172  0.04660829
  0.37955217 -0.22342167  0.11081800 -0.03850969  0.02596887 -0.04888470  0.04580527 -0.07718522  0.10575098 -0.20573990  0.06129959
  0.33793900 -0.15858291  0.07083119 -0.02409092  0.01675686 -0.03291547  0.03335330 -0.04957483 -0.01296046  0.09135349  0.07208682
  0.10490136  0.28409220 -0.20667071  0.07731085 -0.05476093  0.10865181 -0.11118681  0.17580850 -0.03479683 -0.03257187 -0.32186970
  0.00315513  0.60612775 -0.48380560  0.18439040 -0.12764753  0.24547563 -0.23813885  0.46728699 -0.94389283  2.22416300 -0.50294799
  0.00126510  0.24772385  0.04630805 -0.04459383  0.03591347 -0.07825612  0.09350321 -0.36362860  1.51826951 -5.37999223  2.10652602
 -0.00075262  0.01461069  0.71870708 -0.37535469  0.31205840 -0.70346589  0.84156980 -1.50778778  0.00252435  6.33504675 -3.05542515
  0.00031397  0.00193677  0.38131702 -0.19936951  0.04409771  0.21692198 -0.81876173  2.79904780 -2.30584750 -4.96150496  3.01883641
 -0.00015873 -0.00064071  0.02088512  0.49045684 -0.55971008  1.13135272 -0.54222143 -1.83541072  3.53395696  2.96587393 -2.58479113
  0.00007700  0.00033127  0.00481306  0.61319315 -0.11073469 -0.77659190  1.38189394 -0.17280662 -3.71630056 -1.44018382  2.43298533
 -0.00004259 -0.00017515 -0.00221329  0.11458155  0.38295918 -0.54544432 -0.63021492  1.69822759  3.19733918  0.33275912 -2.75057492
  0.00002284  0.00009666  0.00123655  0.00721451  0.49585087  0.35675313 -0.85014484 -1.80061577 -1.84588294  0.65414626  3.20988265
 -0.00001095 -0.00004614 -0.00060844 -0.00168468  0.22567081  0.40326910  0.76318679  0.62472171  0.28462819 -1.21935865 -3.13882303
  0.00000347  0.00001466  0.00019407  0.00073943  0.06781539  0.15826995  0.33944213  0.26190525  0.35165172  0.83615225  1.74292720
  4
   -308.8628    -67.4162    -12.5134     -1.1738
* d-type functions
   15     8
4603.66485 1925.97873 833.679565 369.548207 169.283367
80.4614158 39.1996508 19.4838584 9.49990708 4.53854094
2.06972027 0.77043704 0.28888120 0.08985155 0.03594062
  0.00041049 -0.00019814  0.00005746 -0.00008429  0.00012194 -0.00008457  0.00001325 -0.00013480
  0.00133146 -0.00063236  0.00016768 -0.00021090  0.00025234 -0.00048799  0.00062060 -0.00114060
  0.00704241 -0.00342243  0.00099044 -0.00144529  0.00207490 -0.00149805  0.00034079 -0.00245725
  0.02994047 -0.01449084  0.00396424 -0.00526469  0.00678193 -0.00956862  0.00996163 -0.02101532
  0.10342955 -0.05140517  0.01473760 -0.02105537  0.02956246 -0.02517144  0.01207753 -0.04624131
  0.25464814 -0.12687375  0.03491896 -0.04663353  0.06056604 -0.08360134  0.08529470 -0.17973381
  0.39899286 -0.19338137  0.05644823 -0.08402484  0.12474028 -0.08935527  0.01808251 -0.14507660
  0.32440873 -0.06831040  0.01008036 -0.00683229  0.01048006 -0.13205737  0.23432353 -0.38371822
  0.09680057  0.31787943 -0.09983228  0.12460671 -0.20687239  0.58752756 -0.84863581  2.49602849
  0.00515734  0.51670376 -0.19902641  0.36549835 -0.68112671  0.20040367  0.61181827 -3.59033420
  0.00091983  0.28760581  0.02981704 -0.22317396  1.18451096 -1.33317107  0.28257779  2.66367427
 -0.00016836  0.03854018  0.43122199 -0.80632721 -0.13816899  1.50621657 -0.94208104 -1.52272408
  0.00010439 -0.00252726  0.46985513  0.33458303 -0.83964259 -0.97144816  1.26764320  0.93374841
 -0.00003760  0.00131354  0.29499448  0.58540388  0.66819035 -0.05223572 -1.61305329 -0.59755886
  0.00001634 -0.00050036  0.02641349  0.05945899  0.15648041  0.67326824  1.32676486  0.32647424
  2
    -51.4692     -6.7272
* f-type functions
   11     7
202.565672 96.4481016 46.1395653 22.6231167 11.0626624
5.25030478 2.40683469 1.04810098 0.42059661 0.16823864
0.06729545
  0.00278026 -0.00306578  0.00329735 -0.00395883  0.00561881 -0.00683433  0.00173195
  0.01048329 -0.01174360  0.01399075 -0.01401315  0.01215998 -0.02189844  0.04357177
  0.04236059 -0.04697977  0.05090944 -0.05977733  0.08302936 -0.10661822  0.04387538
  0.11622019 -0.13111155  0.15603673 -0.16491258  0.16336220 -0.28113190  0.48188302
  0.24281900 -0.25828978  0.26742769 -0.31353687  0.41927799 -0.39955664 -0.19227096
  0.33704598 -0.26367074  0.16014749  0.09547044 -0.63774113  1.48048280 -0.87301918
  0.32973128  0.03395932 -0.51661338  0.78754065 -0.30750546 -1.48549881  1.56000393
  0.23309115  0.45241234 -0.35271540 -0.61983721  1.14689916  0.65499317 -1.68861018
  0.10673672  0.41956085  0.49830366 -0.34064400 -1.05514482  0.29417344  1.66646724
  0.01816900  0.12958774  0.38015243  0.55457183  0.19140584 -0.95576461 -1.53122233
  0.00104440  0.01687272  0.11308824  0.33630216  0.55101949  0.85442696  0.91052716
  1
     -0.4798
* g-type functions
   4   4
6.670112 2.668045 1.067218 0.426887
  0.24547591 -0.60335756  0.76684445 -0.80681606
  0.42314556 -0.32031314 -0.59327735  1.41977966
  0.48639221  0.48292542 -0.39911711 -1.42137819
  0.16516853  0.39330601  0.85385704  0.86732869
  0
* h-type functions
   2   2
3.201654 1.280661
  0.51312251 -1.04959702
  0.63306366  0.98192618
  0
************************************************************************
/Er.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Er Erbium atom                                                       *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2         *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Er(3Hg,f12s2)   0.000  CASPT2  1/4                      *
*              Er(5Lu,f11s2d)  0.000  CASPT2  1/4                      *
*              Er+(4Hg,f12s1)  0.000  CASPT2  1/4                      *
*              Er(3Hg,f12s2)   0.010  CASPT2  1/4                      *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Er,3Hg)     5Lu        IP(4Hg)         *
* MB: 6s5p3d1f          -13074.34525499    0.338       5.682	       *
* DZP:7s6p3d2f1g        -13075.17918688    1.709       5.921	       *
* TZP:8s7p4d3f2g1h      -13075.41452981    2.076       5.969	       *
* QZP:9s8p5d4f3g2h      -13075.48063599    2.029       6.049	       *
* large:12s11p8d7f4g2h  -13075.51057488    1.999       6.084	       *
* Primitive:            -13075.51320378    1.984       6.080	       *
* Expt (J averaged).                         ?         6.022	       *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   68.00   5
* s-type functions, max 12 functions can be used
   25   12
49289000.0 10149989.5 2625820.85 761777.638 242801.040
83441.9160 30574.2556 11810.9619 4761.32627 1991.26235
861.403109 381.592297 174.761459 83.0561699 40.4819475
20.1337438 9.81397220 4.68537972 2.13329077 0.78890272
0.31556108 0.12622443 0.05048977 0.02019591 0.00807836
  0.00057094 -0.00021066  0.00009876 -0.00004775  0.00001833 -0.00000517  0.00001341 -0.00002528  0.00002986 -0.00002297  0.00002681  -0.00005665
  0.00098749 -0.00036494  0.00017113 -0.00008275  0.00003177 -0.00000896  0.00002323 -0.00004378  0.00005178 -0.00003997  0.00004685  -0.00009859
  0.00254763 -0.00094351  0.00044259 -0.00021402  0.00008218 -0.00002319  0.00006014 -0.00011337  0.00013380 -0.00010270  0.00011947  -0.00025326
  0.00533404 -0.00198416  0.00093137 -0.00045050  0.00017294 -0.00004879  0.00012639 -0.00023813  0.00028205 -0.00021856  0.00025738  -0.00053916
  0.01143989 -0.00428706  0.00201482 -0.00097463  0.00037434 -0.00010562  0.00027421 -0.00051716  0.00060883 -0.00046400  0.00053475  -0.00114412
  0.02345910 -0.00890189  0.00419155 -0.00202926  0.00077884 -0.00021972  0.00056833 -0.00107002  0.00127325 -0.00099872  0.00119424  -0.00246688
  0.04813497 -0.01866969  0.00882301 -0.00427219  0.00164224 -0.00046347  0.00120630 -0.00227790  0.00266290 -0.00198936  0.00223137  -0.00489796
  0.09716800 -0.03912067  0.01859508 -0.00902641  0.00346333 -0.00097687  0.00251814 -0.00473361  0.00569443 -0.00459103  0.00567508  -0.01139179
  0.18787761 -0.08114654  0.03903578 -0.01896783  0.00730606 -0.00206275  0.00539681 -0.01021687  0.01177867 -0.00844344  0.00891451  -0.02070407
  0.30981349 -0.15245497  0.07497708 -0.03672717  0.01409261 -0.00397394  0.01017102 -0.01905985  0.02348528 -0.02002019  0.02631956  -0.05024494
  0.34291023 -0.21095661  0.10829777 -0.05331160  0.02068959 -0.00585032  0.01559312 -0.02978375  0.03264523 -0.01971510  0.01482102  -0.04741242
  0.16156053 -0.06053377  0.02733993 -0.01363549  0.00486824 -0.00134548  0.00233688 -0.00337868  0.01151536 -0.02443358  0.05206754  -0.06480110
  0.01015606  0.43677829 -0.34281717  0.18910690 -0.07361617  0.02076252 -0.05115254  0.09446909 -0.13516528  0.14892614 -0.24178396   0.39774697
  0.00321223  0.57166852 -0.63770098  0.37774560 -0.15491886  0.04417220 -0.12441170  0.24442828 -0.24131347  0.07819464  0.07039035   0.20530771
 -0.00248170  0.14635700  0.10051899 -0.08147414  0.04215940 -0.01257396  0.05202632 -0.11432742 -0.00379876  0.27680681 -0.73290338   0.73481840
  0.00166760  0.00576948  0.91713501 -1.05925282  0.48037826 -0.13774085  0.35075096 -0.69069535  1.32320992 -1.76049727  3.21297860  -6.28945697
 -0.00103244 -0.00124558  0.30864073 -0.21096103  0.11171225 -0.03424012  0.14191497 -0.26425528 -0.59171191  1.97210073 -4.94807601  12.54149056
  0.00056418  0.00071112  0.00426630  1.08292817 -0.83255804  0.25894725 -1.04490248  2.47756897 -2.95882804  0.46211266  3.54191441 -13.68457693
 -0.00025462 -0.00044473  0.00333762  0.39008737 -0.36706916  0.11719303  0.36333899 -1.90570620  4.89935310 -2.99791941 -0.55345569   9.89591474
  0.00011352  0.00021176 -0.00111235 -0.00345228  0.92687988 -0.37277734  1.02658526 -1.26548312 -3.84555176  4.48796333 -2.06800313  -6.67507908
 -0.00006814 -0.00012794  0.00058838  0.00690730  0.45829542 -0.40958116 -0.31931857  2.83137104  1.15431867 -5.15071557  4.27439079   5.59815598
  0.00004013  0.00007605 -0.00034619 -0.00366692 -0.01625073  0.22756645 -0.99101728 -1.27726927  1.84844806  4.09626325 -5.96931297  -4.58864099
 -0.00002229 -0.00004212  0.00017964  0.00196618  0.03249213  0.78715787 -0.29620545 -0.88637738 -2.53144476 -1.39767723  6.54198853   3.49428917
  0.00001045  0.00001992 -0.00009071 -0.00096913 -0.00234292  0.23523785  1.04823632  0.92797768  0.93688228 -1.32407151 -5.33392214  -2.17529033
 -0.00000302 -0.00000574  0.00002543  0.00027548  0.00218504  0.00918621  0.07815158  0.11886617  0.29533364  1.50882360  2.36304608   0.79011077
  6
  -2119.8197   -360.9232    -82.7892    -17.1983     -2.1954     -0.1613
* p-type functions
   22    11
7808641.11 1218475.47 259441.141 66665.6111 19857.3045
6725.19955 2543.77788 1050.67208 463.071043 213.260921
101.294699 48.4261072 23.7037886 11.5790033 5.49016739
2.51193194 1.08996679 0.43598671 0.17439468 0.06975787
0.02790315 0.01116126
  0.00002763 -0.00001379  0.00000656 -0.00000225  0.00000157 -0.00000294  0.00000278 -0.00000453  0.00000473 -0.00000789  0.00000454
  0.00009070 -0.00004531  0.00002158 -0.00000740  0.00000516 -0.00000965  0.00000913 -0.00001488  0.00001579 -0.00002655  0.00001476
  0.00029596 -0.00014813  0.00007056 -0.00002420  0.00001689 -0.00003161  0.00002997 -0.00004870  0.00004979 -0.00008241  0.00004948
  0.00094930 -0.00047658  0.00022728 -0.00007794  0.00005432 -0.00010148  0.00009584 -0.00015670  0.00017206 -0.00029406  0.00015275
  0.00309629 -0.00156208  0.00074509 -0.00025558  0.00017857 -0.00033480  0.00031834 -0.00051516  0.00050066 -0.00080686  0.00053606
  0.01011835 -0.00514616  0.00246260 -0.00084507  0.00058829 -0.00109750  0.00103360 -0.00169894  0.00196497 -0.00344696  0.00162424
  0.03212885 -0.01658089  0.00794523 -0.00272797  0.00190874 -0.00358506  0.00341970 -0.00551102  0.00505657 -0.00788388  0.00587672
  0.09323471 -0.04946614  0.02391319 -0.00822234  0.00572121 -0.01066307  0.01002309 -0.01656650  0.02003835 -0.03602506  0.01575737
  0.22342800 -0.12409969  0.06045362 -0.02082643  0.01460639 -0.02750660  0.02635897 -0.04233169  0.03629014 -0.05452632  0.04688234
  0.37819021 -0.22299017  0.11083786 -0.03831586  0.02661865 -0.04946503  0.04622584 -0.07769003  0.10604305 -0.19992041  0.06999519
  0.34231785 -0.16394436  0.07399124 -0.02508635  0.01795051 -0.03467801  0.03468189 -0.05051882 -0.01119534  0.08148500  0.06619119
  0.10855656  0.27680091 -0.20271815  0.07549598 -0.05511791  0.10777278 -0.10929500  0.16864768 -0.02796599 -0.03604157 -0.29724613
  0.00355576  0.60883785 -0.48690534  0.18458509 -0.13185218  0.25068395 -0.24401129  0.48019571 -0.96089050  2.19464214 -0.62963101
  0.00125761  0.25215131  0.04043511 -0.04185387  0.03542222 -0.07726510  0.09563825 -0.37486553  1.53770384 -5.26281583  2.34823881
 -0.00074867  0.01504972  0.71913358 -0.37347961  0.32114744 -0.71308496  0.84822007 -1.48675803 -0.02717521  6.15401057 -3.31953708
  0.00031205  0.00198740  0.38404596 -0.19884145  0.04064439  0.22956240 -0.84329560  2.76955482 -2.25971352 -4.77774302  3.22485627
 -0.00015794 -0.00065267  0.02105189  0.48458201 -0.56988548  1.12462134 -0.50356237 -1.82391070  3.49524652  2.82030590 -2.72644696
  0.00007718  0.00034166  0.00482793  0.61295333 -0.10179814 -0.78052668  1.35687926 -0.16474019 -3.69161552 -1.31587216  2.53212070
 -0.00004270 -0.00018114 -0.00224056  0.11986018  0.38023113 -0.53920038 -0.62908214  1.68459971  3.16226200  0.19250532 -2.80977234
  0.00002293  0.00009997  0.00125472  0.00693474  0.49177295  0.36416583 -0.84063158 -1.78132136 -1.79305656  0.81276687  3.21681049
 -0.00001099 -0.00004774 -0.00061757 -0.00137450  0.22713671  0.39809562  0.74713197  0.59950131  0.23485420 -1.36150598 -3.09447616
  0.00000349  0.00001518  0.00019701  0.00064484  0.06767419  0.15840547  0.35183812  0.27931710  0.37363925  0.90691278  1.69778479
  4
   -319.9747    -70.0056    -12.8828     -1.1059
* d-type functions
   15    8
4761.32627 1991.26235 861.403109 381.592297 174.761459
83.0561699 40.4819475 20.1337438 9.81397220 4.68537972
2.13329077 0.78890272 0.29335810 0.09026527 0.03610611
  0.00041853 -0.00020287  0.00005719 -0.00008659  0.00012669 -0.00008132  0.00001529 -0.00015897
  0.00134860 -0.00064315  0.00016556 -0.00021799  0.00028060 -0.00053702  0.00060188 -0.00105432
  0.00712427 -0.00347715  0.00097857 -0.00147475  0.00214524 -0.00143961  0.00036118 -0.00281350
  0.03022202 -0.01468982  0.00390310 -0.00539757  0.00728958 -0.01021483  0.00969515 -0.02016601
  0.10431687 -0.05208154  0.01451871 -0.02146554  0.03073960 -0.02494476  0.01203440 -0.04957124
  0.25639338 -0.12829342  0.03429321 -0.04766123  0.06477134 -0.08878896  0.08287464 -0.17219226
  0.39994066 -0.19448391  0.05523665 -0.08487756  0.12766357 -0.08424232  0.01835367 -0.16715048
  0.32223146 -0.06473886  0.00847633 -0.00560637  0.01462840 -0.15003409  0.22269537 -0.31850982
  0.09486604  0.32392727 -0.09870791  0.13086129 -0.24196110  0.66380862 -0.83817836  2.40229879
  0.00494449  0.51610244 -0.19357692  0.36234704 -0.65949143  0.06780464  0.65835613 -3.52790801
  0.00094663  0.28252109  0.03562989 -0.23437607  1.21416143 -1.23032205  0.18259558  2.64530925
 -0.00015883  0.03693069  0.42221078 -0.79356599 -0.18998381  1.49808783 -0.83256038 -1.52141042
  0.00010171 -0.00244034  0.46206726  0.31009978 -0.80380440 -1.03476703  1.18317125  0.93706063
 -0.00003692  0.00126282  0.30906441  0.57399635  0.65288832  0.02006935 -1.59760556 -0.60235169
  0.00001600 -0.00048406  0.04210153  0.07700251  0.13394751  0.62121290  1.34850724  0.32834897
  3
    -53.5465     -6.9004     -0.0782
* f-type functions
   11    7
213.260921 101.294699 48.4261072 23.7037886 11.5790033
5.49016739 2.51193194 1.08996679 0.43487286 0.17394914
0.06957965
  0.00274521 -0.00306785  0.00336339 -0.00404349  0.00548219 -0.00633575  0.00097073
  0.01043969 -0.01183529  0.01415314 -0.01399580  0.01227167 -0.02460800  0.04574993
  0.04247529 -0.04773622  0.05268105 -0.06183542  0.08222857 -0.10205758  0.03473993
  0.11723970 -0.13395520  0.16057927 -0.16884901  0.16758586 -0.31303633  0.51130579
  0.24429932 -0.26348542  0.27815481 -0.32582842  0.41293305 -0.34704863 -0.29036044
  0.33747198 -0.26345915  0.14197467  0.14596104 -0.67994960  1.46678034 -0.72577434
  0.32853982  0.04397744 -0.53838122  0.75808446 -0.21622743 -1.53830998  1.43424434
  0.23227166  0.45421675 -0.32161652 -0.66462553  1.07829159  0.74304487 -1.61941378
  0.10771322  0.41394510  0.50810260 -0.28113853 -1.05099881  0.20845525  1.65632618
  0.01983478  0.12511579  0.36292442  0.54657027  0.21585956 -0.89391046 -1.55974452
  0.00192166  0.01673153  0.10658648  0.32860131  0.55282264  0.82592172  0.93481217
  1
     -0.3882
* g-type functions
   4   4
8.049175 3.219670 1.287868 0.515147
  0.24238763 -0.59182358  0.77742406 -0.80616755
  0.41940316 -0.33198499 -0.58629508  1.42110878
  0.48519247  0.46277145 -0.41527594 -1.42386123
  0.17688950  0.41435642  0.84506580  0.86381883
  0
* h-type functions
   2   2
3.863604 1.545441
  0.51304166 -1.04963629
  0.63313939  0.98187708
  0
************************************************************************
/Tm.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Tm Thulium atom                                                      *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2         *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Tm(2Fu,f13s2)   0.000  CASPT2  1/4                      *
*              Tm(4Kg,f12s2d)  0.000  CASPT2  1/4                      *
*              Tm+(3Fu,f13s1)  0.000  CASPT2  1/4                      *
*              Tm(2Fu,f13s2)   0.010  CASPT2  1/4                      *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Tm,2Fu)      4Kg?       IP(3Fu)        *
* MB: 6s5p3d1f           -13554.83570968    1.589    	5.769          *
* DZP:7s6p3d2f1g         -13555.76470638    2.801    	6.006          *
* TZP:8s7p4d3f2g1h       -13556.02059478    3.258    	6.042          *
* QZP:9s8p5d4f3g2h       -13556.09364694    3.159    	6.125          *
* large:12s11p8d7f4g2h   -13556.12610205    3.110    	6.169          *
* Primitive:             -13556.12931585    3.004    	6.170          *
* Expt (J averaged).                         ?          6.184	       *
* Comparison to experiment hampered by incomplete multiplet data       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   69.00   5
* s-type functions, max 12 functions can be used
   25   12
49835120.7 10348915.3 2694533.44 785150.402 250998.971
86419.2188 31697.2861 12248.6446 4936.35856 2062.97658
891.613809 394.659935 180.641641 85.8206028 41.8386398
20.8163778 10.1424464 4.83822122 2.19911651 0.80795193
0.32318077 0.12927230 0.05170892 0.02068356 0.00827342
  0.00060160 -0.00022294  0.00010476 -0.00005074  0.00001942 -0.00000540  0.00001504 -0.00002654  0.00003201 -0.00002408  0.00002839  -0.00005943
  0.00102307 -0.00037975  0.00017848 -0.00008646  0.00003310 -0.00000921  0.00002562 -0.00004519  0.00005458 -0.00004121  0.00004878  -0.00010166
  0.00263665 -0.00098077  0.00046112 -0.00022339  0.00008552 -0.00002379  0.00006625 -0.00011691  0.00014086 -0.00010574  0.00012431  -0.00026104
  0.00547888 -0.00204708  0.00096311 -0.00046669  0.00017863 -0.00004970  0.00013819 -0.00024376  0.00029483 -0.00022347  0.00026563  -0.00055093
  0.01170489 -0.00440600  0.00207550 -0.00100581  0.00038519 -0.00010718  0.00029868 -0.00052726  0.00063355 -0.00047218  0.00055047  -0.00116712
  0.02387065 -0.00909930  0.00429446 -0.00208283  0.00079705 -0.00022173  0.00061563 -0.00108541  0.00131936 -0.00101232  0.00121999  -0.00249358
  0.04873229 -0.01898864  0.00899488 -0.00436347  0.00167251 -0.00046546  0.00130052 -0.00229792  0.00274022 -0.00200142  0.00227699  -0.00495793
  0.09782453 -0.03956794  0.01885243 -0.00916788  0.00350711 -0.00097550  0.00269895 -0.00475315  0.00584605 -0.00461214  0.00572829  -0.01135862
  0.18823442 -0.08165889  0.03937694 -0.01917000  0.00736333 -0.00205003  0.00575856 -0.01019450  0.01197267 -0.00838165  0.00902458  -0.02084170
  0.30938265 -0.15275336  0.07529837 -0.03695093  0.01413451 -0.00393048  0.01079518 -0.01896976  0.02394682 -0.01999646  0.02627792  -0.04935948
  0.34222605 -0.21050127  0.10827380 -0.05340217  0.02067294 -0.00576428  0.01650568 -0.02941925  0.03266256 -0.01910009  0.01504115  -0.04831184
  0.16155873 -0.05869920  0.02605414 -0.01295125  0.00456003 -0.00124119  0.00219788 -0.00312323  0.01209734 -0.02490973  0.05091488  -0.05916219
  0.01023357  0.43861029 -0.34597124  0.19134556 -0.07422786  0.02064493 -0.05455950  0.09502758 -0.14051190  0.15142886 -0.24098606   0.38455536
  0.00320144  0.57028770 -0.63841860  0.37957890 -0.15546487  0.04370643 -0.13251963  0.24168104 -0.23817884  0.06980210  0.06557627   0.23364900
 -0.00247937  0.14457774  0.10979340 -0.09023726  0.04637700 -0.01358508  0.05909825 -0.11591319 -0.01393842  0.28978470 -0.71844271   0.64592348
  0.00166555  0.00573356  0.91781928 -1.06661197  0.48190854 -0.13621857  0.37440415 -0.69745377  1.38778341 -1.80503545  3.21411128  -6.10705154
 -0.00102776 -0.00130837  0.30291878 -0.19057653  0.10173252 -0.03080056  0.13792406 -0.22075739 -0.72636839  2.11621951 -5.01701199  12.31702425
  0.00055955  0.00074363  0.00405832  1.08464739 -0.83775517  0.25646752 -1.12470320  2.43235066 -2.82677734  0.20834497  3.69101046 -13.50022189
 -0.00025126 -0.00045405  0.00318157  0.38003189 -0.34586128  0.10862746  0.45982924 -1.93508731  4.85239727 -2.74259901 -0.72829425   9.78354805
  0.00011183  0.00021557 -0.00104459 -0.00365863  0.92901145 -0.36717761  1.02172898 -1.16963874 -3.91952234  4.33892410 -1.90032807  -6.65376510
 -0.00006759 -0.00013106  0.00055240  0.00673055  0.44556324 -0.39669728 -0.39345488  2.76868017  1.29305785 -5.14866961  4.12042307   5.65058142
  0.00003990  0.00007806 -0.00032487 -0.00358085 -0.01399995  0.21255194 -0.92164339 -1.27051737  1.74713879  4.21992651 -5.84900385  -4.65998347
 -0.00002218 -0.00004331  0.00017271  0.00192477  0.03143665  0.78162769 -0.32364276 -0.91742980 -2.50159615 -1.55579188  6.47165583   3.55846481
  0.00001040  0.00002048 -0.00008473 -0.00094702 -0.00102193  0.24864465  1.04742492  0.97135945  0.97184296 -1.21962463 -5.32435645  -2.21965569
 -0.00000300 -0.00000590  0.00002400  0.00026910  0.00195758  0.00852306  0.07032818  0.11078181  0.25391590  1.47895118  2.38072938   0.80856656
  6
  -2190.0629   -374.4713    -86.2016    -17.9749     -2.3751     -0.1939
* p-type functions
   22    11
8274208.59 1299102.68 277227.282 71233.8073 21175.1386
7146.52948 2692.54654 1108.04228 486.760919 223.505646
105.893198 50.5687774 24.7083955 12.0525567 5.70486154
2.60296653 1.12564523 0.45025809 0.18010323 0.07204129
0.02881651 0.01152660
  0.00002824 -0.00001414  0.00000674 -0.00000230  0.00000162 -0.00000306  0.00000285 -0.00000465  0.00000485 -0.00000786  0.00000489
  0.00009178 -0.00004599  0.00002195 -0.00000748  0.00000527 -0.00000995  0.00000925 -0.00001514  0.00001603 -0.00002616  0.00001583
  0.00029753 -0.00014938  0.00007130 -0.00002432  0.00001715 -0.00003239  0.00003016 -0.00004918  0.00005025 -0.00008094  0.00005208
  0.00094690 -0.00047685  0.00022787 -0.00007772  0.00005473 -0.00010317  0.00009576 -0.00015733  0.00017207 -0.00028475  0.00016331
  0.00306674 -0.00155207  0.00074186 -0.00025311  0.00017869 -0.00033796  0.00031540 -0.00051191  0.00049794 -0.00078418  0.00054786
  0.00996718 -0.00508463  0.00243814 -0.00083212  0.00058534 -0.00110192  0.00102039 -0.00168703  0.00194120 -0.00328791  0.00174484
  0.03155530 -0.01633431  0.00784330 -0.00267862  0.00189386 -0.00358781  0.00335753 -0.00542124  0.00498063 -0.00761863  0.00586283
  0.09166487 -0.04875469  0.02361605 -0.00807563  0.00567778 -0.01067919  0.00987425 -0.01643041  0.01976309 -0.03423909  0.01712356
  0.22086116 -0.12295737  0.06001539 -0.02056548  0.01457484 -0.02768093  0.02600859 -0.04180010  0.03592039 -0.05324463  0.04620498
  0.37737926 -0.22291993  0.11101381 -0.03816282  0.02679006 -0.05025805  0.04627098 -0.07846412  0.10599901 -0.19161466  0.08111710
  0.34568735 -0.16784641  0.07628402 -0.02576731  0.01862471 -0.03619826  0.03517460 -0.05054436 -0.00970969  0.06977462  0.05281461
  0.11109010  0.27295141 -0.20109045  0.07456120 -0.05504481  0.10843153 -0.10713578  0.16275320 -0.02418135 -0.02826230 -0.25392755
  0.00381705  0.61121138 -0.48982194  0.18458415 -0.13332504  0.25641918 -0.24755652  0.49499553 -0.97180264  2.12432494 -0.78944142
  0.00124220  0.25382307  0.04057822 -0.04166669  0.03595787 -0.08056052  0.10229172 -0.40078736  1.56071966 -5.08439199  2.62620632
 -0.00073882  0.01506139  0.72114701 -0.37281728  0.32448432 -0.72563481  0.83972909 -1.44750416 -0.07535283  5.92489138 -3.60318190
  0.00030802  0.00199410  0.38249821 -0.19422865  0.03283746  0.25369799 -0.85491215  2.73793216 -2.19597405 -4.57871499  3.42751333
 -0.00015609 -0.00065569  0.02032397  0.48209243 -0.56570495  1.11457702 -0.46861210 -1.82256818  3.45440001  2.68196900 -2.84588288
  0.00007674  0.00034602  0.00491939  0.61018906 -0.09990772 -0.78950987  1.32895545 -0.15110660 -3.68400605 -1.20621711  2.59295963
 -0.00004253 -0.00018385 -0.00229821  0.12337354  0.37298745 -0.52945863 -0.62222324  1.67425323  3.16480434  0.06859372 -2.82101762
  0.00002284  0.00010146  0.00128870  0.00664344  0.49735762  0.36784225 -0.83862962 -1.77143247 -1.79276485  0.96148037  3.18210666
 -0.00001095 -0.00004846 -0.00063411 -0.00109572  0.22559626  0.39060459  0.74377025  0.59205791  0.23483345 -1.50642272 -3.03180730
  0.00000347  0.00001541  0.00020229  0.00055803  0.06738228  0.15734371  0.35966290  0.28194321  0.37079260  0.98499267  1.65325083
  4
   -331.5017    -72.8511    -13.4760     -1.2325
* d-type functions
   15     8
4936.35856 2062.97658 891.613809 394.659935 180.641641
85.8206028 41.8386398 20.8163778 10.1424464 4.83822122
2.19911651 0.80795193 0.29792870 0.09064039 0.03625615
  0.00042453 -0.00020637  0.00006018 -0.00008957  0.00012852 -0.00008004  0.00001509 -0.00017800
  0.00136081 -0.00065086  0.00017330 -0.00022139  0.00030541 -0.00056434  0.00062914 -0.00096620
  0.00717711 -0.00351358  0.00102303 -0.00151556  0.00216728 -0.00141050  0.00035339 -0.00308688
  0.03040812 -0.01482499  0.00407408 -0.00549242  0.00768013 -0.01057766  0.01009655 -0.01917916
  0.10497885 -0.05258142  0.01516585 -0.02200715  0.03130545 -0.02487004  0.01223791 -0.05192443
  0.25783327 -0.12941265  0.03577671 -0.04849267  0.06805606 -0.09177917  0.08618262 -0.16378436
  0.40088466 -0.19537041  0.05743721 -0.08695642  0.12823259 -0.08156553  0.01714481 -0.18517465
  0.32053764 -0.06156264  0.00769093 -0.00331994  0.02030451 -0.15913450  0.23189948 -0.25737927
  0.09315090  0.32924958 -0.10400095  0.13492548 -0.27966209  0.71399053 -0.90426927  2.29655748
  0.00458255  0.51555046 -0.20044452  0.37271917 -0.61995435 -0.03346325  0.80773476 -3.44594965
  0.00086770  0.27808411  0.04473304 -0.27382535  1.23849935 -1.13722301  0.01028834  2.61993244
 -0.00016251  0.03555402  0.44710881 -0.78046683 -0.28839439  1.47070177 -0.69054937 -1.53045026
  0.00010108 -0.00234912  0.46452498  0.37913563 -0.72282677 -1.08121492  1.08160110  0.96544210
 -0.00003613  0.00122198  0.28097858  0.55809371  0.67051853  0.11744652 -1.55401967 -0.65286607
  0.00001580 -0.00047203  0.02931165  0.05707615  0.11602311  0.57437260  1.35620081  0.37329007
  2
    -55.8642     -7.2914
* f-type functions
   11     7
223.505646 105.893198 50.5687774 24.7083955 12.0525567
5.70486154 2.60296653 1.12564523 0.44696737 0.17878694
0.07151477
  0.00273015 -0.00310683  0.00340246 -0.00411120  0.00544208 -0.00577423  0.00052516
  0.01047427 -0.01208223  0.01424214 -0.01404269  0.01269536 -0.02683014  0.04758226
  0.04284274 -0.04903732  0.05399153 -0.06360708  0.08279302 -0.09620459  0.02994545
  0.11879926 -0.13820824  0.16399981 -0.17256178  0.17516244 -0.33855661  0.53616982
  0.24653893 -0.27026658  0.28549767 -0.33339209  0.40915713 -0.28566518 -0.36810685
  0.33845510 -0.26270539  0.12085544  0.19129693 -0.73078075  1.41790630 -0.61572499
  0.32698206  0.05853315 -0.55759203  0.72178093 -0.12161236 -1.55192856  1.34219631
  0.23045243  0.45837282 -0.28440156 -0.68728734  1.01532898  0.80650531 -1.56412391
  0.10818005  0.40416820  0.51228580 -0.24823437 -1.05913634  0.13614809  1.63485401
  0.02117103  0.11866061  0.35437534  0.55895188  0.25928901 -0.84989411 -1.56539299
  0.00246024  0.01615048  0.09937621  0.30847777  0.53400928  0.82283796  0.95245488
  1
     -0.5053
* g-type functions
   4   4
8.920830 3.568332 1.427332 0.5709331
  0.23618377 -0.57223114  0.77930403 -0.82021644
  0.41446322 -0.35263112 -0.54953070  1.43223287
  0.48530879  0.43601587 -0.46131489 -1.41808288
  0.19131650  0.44253670  0.84639006  0.84527235
  0
* h-type functions
   2   2
4.281998 1.712799
  0.50297772 -1.05449603
  0.64250266  0.97577599
  0
************************************************************************
/Yb.ano-rcc.Roos.25s22p15d11f4g2h.11s10p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Yb Ytterbium atom                                                    *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s and 6p orbitals. 4f correlated in CASPT2             *
* Basic primitive: K. Faegri 23s19p14d7f                               *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents 4/3 times f                             *
*            2h functions added with exp 1.2*g                         *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Yb(1S,s2p0)  0.000  CASPT2  1/4                         *
*              Yb(3P,s1p1)  0.000  CASPT2  1/4                         *
*              Yb+(2S,s1)   0.000  CASPT2  1/4                         *
*              Yb(1S,s2p0)  0.005  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 6s5p2d1f - 11s10p8d7f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Yb,1S)     3P      IP                   *
* MB: 6s5p2d1f        -14046.47157780	1.945	5.746		       *
* DZP:7s6p3d2f1g      -14047.45053168	2.268	5.911		       *
* TZP:8s7p4d3f2g      -14047.68607774	2.279	6.065		       *
* QZP:9s8p5d4f3g      -14047.76621198	2.337	6.139		       *
* large:11s10p8d7f4g  -14047.80501282	2.350	6.185		       *
* Primitive:          -14047.80959201	2.352	6.187		       *
* Expt (J averaged).                    2.34(a) 6.26                   *
* (a) Adding SO gives: 2.20(2.14), 2.27(2.23), 2,41(2,44) for J=0,1,2. *
************************************************************************
Options
OrbitalEnergies
EndOptions
   70.00  5
*  s-type ANO's (max 11 functions can be used)
   25   11
49934253.3 10471742.5 2747395.91 804886.205 258307.400
89168.3545 32759.5992 12669.4607 5106.32882 2132.99401
921.188668 407.447987 186.425456 88.5472069 43.1802249
21.4929947 10.4678731 4.98946975 2.26419340 0.82666601
0.30220447 0.09088060 0.03314127 0.01325651 0.00530260
  0.00063755 -0.00023731  0.00011175 -0.00005422  0.00002066 -0.00000515  0.00000765 -0.00002970  0.00003485 -0.00002710   0.00006051
  0.00106339 -0.00039647  0.00018675 -0.00009062  0.00003452 -0.00000860  0.00001278 -0.00004961  0.00005834 -0.00004561   0.00010145
  0.00273861 -0.00102323  0.00048214 -0.00023397  0.00008914 -0.00002222  0.00003300 -0.00012818  0.00015025 -0.00011642   0.00026072
  0.00564209 -0.00211755  0.00099845 -0.00048465  0.00018463 -0.00004602  0.00006834 -0.00026523  0.00031256 -0.00024567   0.00054404
  0.01200374 -0.00453906  0.00214291 -0.00104029  0.00039646 -0.00009884  0.00014680 -0.00057046  0.00066611 -0.00051066   0.00115339
  0.02433414 -0.00931904  0.00440800 -0.00214158  0.00081575 -0.00020329  0.00030189 -0.00117061  0.00138897 -0.00111129   0.00243006
  0.04941735 -0.01934661  0.00918524 -0.00446377  0.00170233 -0.00042451  0.00063063 -0.00245452  0.00283515 -0.00210766   0.00486466
  0.09862104 -0.04008115  0.01914090 -0.00932412  0.00355134 -0.00088472  0.00131374 -0.00508325  0.00612960 -0.00510552   0.01089177
  0.18879962 -0.08228256  0.03977048 -0.01939755  0.00741070 -0.00184911  0.00274776 -0.01073217  0.01212095 -0.00841841   0.02031736
  0.30910869 -0.15318058  0.07568124 -0.03720137  0.01417580 -0.00352970  0.00524066 -0.02018503  0.02521726 -0.02275043   0.04648413
  0.34134698 -0.20999500  0.10821720 -0.05347748  0.02056577 -0.00514259  0.00764988 -0.03026429  0.03133529 -0.01553859   0.04721466
  0.16114866 -0.05621876  0.02436637 -0.01204155  0.00428899 -0.00103049  0.00150683 -0.00436130  0.01739520 -0.03901784   0.05322593
  0.01021590  0.44118405 -0.34984701  0.19395230 -0.07520224  0.01870446 -0.02780255  0.10480019 -0.15949123  0.19695902  -0.35663114
  0.00319219  0.56836488 -0.63868236  0.38124562 -0.15470319  0.03906309 -0.05841169  0.23982330 -0.19260213 -0.03762177  -0.13929800
 -0.00247114  0.14231893  0.12078010 -0.10068898  0.04894457 -0.01304394  0.01944348 -0.09281225 -0.15375695  0.62260935  -1.19376841
  0.00165187  0.00566615  0.91808357 -1.07313128  0.48681972 -0.12289929  0.18759608 -0.76007551  1.64742432 -2.58023768   7.17048133
 -0.00100719 -0.00134403  0.29633470 -0.16874674  0.08169177 -0.02317660  0.03634845 -0.23658124 -0.91573242  3.29060058 -13.29809142
  0.00053635  0.00073623  0.00405243  1.08563110 -0.82394717  0.22753839 -0.39610296  2.51818115 -2.91080477 -1.06186288  13.61161017
 -0.00022890 -0.00042907  0.00291743  0.36962841 -0.34928512  0.09729235 -0.04895560 -1.84435645  5.11271011 -1.61358346  -8.87525738
  0.00008643  0.00017467 -0.00081315 -0.00244121  0.96956678 -0.34185412  0.58668019 -1.33354866 -4.26027629  2.97201119   4.65640545
 -0.00003904 -0.00007691  0.00029878  0.00389242  0.43508010 -0.39997994  0.37181990  2.67212043  2.24830598 -3.41166276  -2.67859612
  0.00001969  0.00003961 -0.00015358 -0.00182069 -0.03748116  0.55237713 -2.07113109 -1.70529654  0.11393078  4.16206687   1.76360933
 -0.00001335 -0.00002684  0.00010284  0.00123277  0.02733763  0.72577864  1.26932554  0.30134393 -1.79436374 -4.96365858  -1.40039556
  0.00000732  0.00001475 -0.00005653 -0.00067649 -0.01447167 -0.03985697  0.41717083  0.39388341  1.71365500  3.38093224   0.65067639
 -0.00000223 -0.00000450  0.00001724  0.00020665  0.00442904  0.02174120 -0.03189153 -0.04840587 -0.34642270 -0.66946229  -0.00558511
  6
  -2261.6106   -388.2276    -89.5787    -18.6425     -2.4342     -0.1958
*  p-type ANO's (max 10 functions can be used)
   22   10
8732312.70 1381356.89 295685.837 76022.1674 22564.4456
7591.73895 2849.72037 1168.58733 511.741695 234.316158
110.759316 52.8500755 25.7815734 12.5616338 5.93887444
2.70390784 1.16528187 0.46027490 0.16249325 0.06499730
0.02599892 0.01039956
  0.00002893 -0.00001452  0.00000694 -0.00000234  0.00000054 -0.00000128  0.00000339 -0.00000445  0.00000578 -0.00000808
  0.00009298 -0.00004673  0.00002234 -0.00000752  0.00000173 -0.00000413  0.00001093 -0.00001436  0.00001900 -0.00002605
  0.00029939 -0.00015076  0.00007209 -0.00002426  0.00000558 -0.00001334  0.00003523 -0.00004602  0.00005861 -0.00008381
  0.00094516 -0.00047738  0.00022852 -0.00007691  0.00001766 -0.00004225  0.00011199 -0.00014792  0.00020259 -0.00026893
  0.00303880 -0.00154257  0.00073864 -0.00024866  0.00005720 -0.00013686  0.00036051 -0.00046740  0.00056342 -0.00084548
  0.00981967 -0.00502382  0.00241317 -0.00081261  0.00018651 -0.00044599  0.00118582 -0.00158000  0.00228638 -0.00291714
  0.03098605 -0.01608588  0.00773778 -0.00260745  0.00060031 -0.00143656  0.00377423 -0.00485266  0.00546218 -0.00863895
  0.09007296 -0.04802046  0.02329897 -0.00786072  0.00180328 -0.00431146  0.01149569 -0.01544835  0.02345973 -0.02919856
  0.21815015 -0.12170624  0.05950396 -0.02011854  0.00463684 -0.01109965  0.02908406 -0.03706501  0.03836484 -0.06487051
  0.37627823 -0.22263128  0.11103969 -0.03765965  0.00862675 -0.02062182  0.05544068 -0.07630469  0.13067704 -0.15272943
  0.34910734 -0.17191292  0.07868313 -0.02625747  0.00611934 -0.01471285  0.03658570 -0.03828398 -0.03261687 -0.02785532
  0.11396556  0.26788631 -0.19851567  0.07265217 -0.01702852  0.04072071 -0.10019122  0.10396858  0.07684280  0.04116173
  0.00414918  0.61336215 -0.49216943  0.18290207 -0.04185922  0.10151201 -0.30110930  0.51302976 -1.36728421  2.30036977
  0.00122402  0.25653320  0.03794922 -0.03998323  0.00860517 -0.01656204  0.06942259 -0.29005966  2.07634008 -5.62835568
 -0.00072733  0.01537671  0.72124561 -0.36699827  0.08967202 -0.24898714  0.87209109 -1.45899591 -0.26932724  6.74367168
  0.00029545  0.00205617  0.38339010 -0.19113393  0.04156172 -0.06170445 -0.37890133  2.18358629 -2.29596953 -5.47292469
 -0.00014414 -0.00062479  0.02107113  0.46832616 -0.12042820  0.41806642 -1.19410780 -0.68843150  3.36203112  3.47392813
  0.00006479  0.00029211  0.00430033  0.62732691 -0.22873527  0.32493699  1.01450901 -1.12898980 -2.97192728 -1.86532288
 -0.00003297 -0.00014916 -0.00177943  0.13105004  0.00996210 -0.77601463  0.64108716  2.17011342  2.30164535  0.89890239
  0.00001980  0.00009064  0.00111824 -0.01280595  0.62326446 -0.61276069 -1.47081539 -1.98673721 -1.45151749 -0.19240328
 -0.00000980 -0.00004487 -0.00056419  0.00629818  0.44278863  0.98677225  0.84166101  0.78052498  0.34343335 -0.39225448
  0.00000315  0.00001441  0.00018227 -0.00189642  0.02918348  0.10511677  0.09640659  0.13161359  0.21036498  0.42717026
  4
   -343.1389    -75.6366    -13.9539     -1.2534
*  d-type ANO's (max 18 functions can be used)
   15   8
5106.32882 2132.99401 921.188668 407.447987 186.425456
88.5472069 43.1802249 21.4929947 10.4678731 4.98946975
2.26419340 0.82666601 0.30220447 0.09088060 0.03635224
  0.00043176 -0.00021076  0.00010931 -0.00005727  0.00014822 -0.00013427  0.00014801 -0.00041518
  0.00137564 -0.00066078  0.00031809 -0.00017120  0.00048435 -0.00055236  0.00063618  0.00023956
  0.00724569 -0.00356237  0.00184678 -0.00096841  0.00251249 -0.00229108  0.00252333 -0.00674955
  0.03064107 -0.01500380  0.00741958 -0.00396026  0.01090069 -0.01165669  0.01330106 -0.00588922
  0.10572883 -0.05319404  0.02742358 -0.01444933  0.03803750 -0.03612310  0.04029373 -0.08418992
  0.25934131 -0.13073413  0.06501632 -0.03471016  0.09536150 -0.10130103  0.11465112 -0.05113847
  0.40162712 -0.19636427  0.10268420 -0.05396234  0.14073030 -0.13020392  0.15360639 -0.47032819
  0.31851353 -0.05834914  0.01133819 -0.00727772  0.03453798 -0.07155779  0.07803835  0.53440424
  0.09164655  0.33411593 -0.22278137  0.14032678 -0.51844072  0.81088833 -1.29255639  1.03396517
  0.00475220  0.51395462 -0.33577680  0.16183365 -0.23072655 -0.39167088  1.67485682 -2.53000166
  0.00107347  0.27460956  0.27312389 -0.23869883  0.93907267 -0.74750585 -0.69799899  2.48305314
 -0.00012856  0.03505282  0.63917539 -0.28570172 -0.12339378  1.15543448 -0.43787806 -1.82077505
  0.00009582 -0.00232721  0.26172342  0.18765960 -0.76007567 -0.61534989  1.05816677  1.31705616
 -0.00003592  0.00117011  0.07195355  0.58636918  0.21212124 -0.56280227 -1.40136020 -0.96035478
  0.00001500 -0.00047501  0.03082826  0.37156185  0.38394895  0.81971636  1.01864870  0.55803985
  2
    -58.1084     -7.5640
*  f-type ANO's (max 7 functions can be used)
   11    7
234.316158 110.759316 52.8500755 25.7815734 12.5616338
5.93887444 2.70390784 1.16528187 0.46027490 0.18410996
0.07364398
  0.00268925 -0.00332011  0.00465538 -0.00506900  0.00388134 -0.00219183  0.00396690
  0.01039747 -0.01287215  0.01759404 -0.02190308  0.02922709 -0.05112222  0.05250163
  0.04276593 -0.05305597  0.07424064 -0.08164175  0.06746094 -0.05178598  0.07870792
  0.11916535 -0.14964183  0.21325640 -0.27860669  0.37035324 -0.64940175  0.78910803
  0.24656588 -0.29322660  0.39753624 -0.35942312  0.09660111  0.55704947 -1.42469822
  0.33702719 -0.26476840 -0.06453598  0.72484031 -0.92466523  0.55717670  0.97042095
  0.32500975  0.09874367 -0.66416995  0.15555959  0.74307350 -1.33695133 -0.04569439
  0.23209425  0.44954018 -0.03715499 -0.74805715  0.14318981  1.21229879 -0.74184871
  0.11417976  0.38389120  0.50269637  0.14144022 -0.76598464 -0.46395401  1.28875022
  0.02481680  0.10759049  0.24048978  0.50581740  0.42899563 -0.44037714 -1.48053600
  0.00308021  0.01267482  0.03394853  0.17068115  0.50616707  0.74835484  0.96205178
  1
     -0.5073
*  g-type ANO's (max 4 functions can be used)
    4    4
3.3798848 1.4566023 0.57534362 0.2301374
  0.73582165 -0.93261463  0.59446465 -0.31247315
  0.24938952  0.82362793 -1.15392090  0.90898537
  0.23164024  0.28900477  0.69973059 -1.42367918
 -0.00265749  0.19470995  0.46834516  1.18619261
  0
*  h-type ANO's (max 2 functions can be used)
    2   2
1.747922 .690412
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Lu.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, P.-O. Widmark
J. Phys. Chem. A, 112, 11431-11435 (2008)
************************************************************************
* Lu Lutetium atom                                                     *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 6s, 6p 5d orbitals. 4f correlated in CASPT2             *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s remove 3 add 5, scale factor 0.4                       *
*            3p remove 2 add 5, scale factor 0.4                       *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents optimized CASPT2                        *
*            2h functions added with exp 1.2*g, CASPT2 coefficients    *
*                                                                      *
* Contraction: State          Field  Method  Weight                    *
*              Lu(2Dg,ds2)    0.000  CASPT2  1/5                       *
*              Lu(2Pu,s2p)    0.000  CASPT2  1/5                       *
*              Lu(4Fu,dsp)    0.000  CASPT2  1/5                       *
*              Lu+(1sg,s2)    0.000  CASPT2  1/5                       *
*              Lu(2Dg,ds2)    0.010  CASPT2  1/5                       *
*                                                                      *
* Contraction range: 6s5p2d1f - 12s11p8d7f4g2h                         *
* Results(eV) No spin-orbit coupling is used here                      *
* Contraction            CASPT2(Lu,2Dg)   2Pu     4Fu   IP(1Sg)        *
* MB: 6s5p3d1f          -14549.60125396  0.554   1.876  4.762	       *
* DZP:7s6p3d2f1g        -14550.26677499  0.769   2.050  4.932	       *
* TZP:8s7p4d3f2g1h      -14550.39991436  0.952   2.112  5.176	       *
* QZP:9s8p5d4f3g2h      -14550.44913866  0.977   2.127  5.248	       *
* large:12s11p8d7f4g2h  -14550.46885049  0.982   2.132  5.278	       *
* Primitive:            -14550.47048932  0.984   2.134  5.281	       *
* Expt (J averaged).                     0.641   2.377  5.278          *
* Spin-orbit coupling is needed to obtain agreement with expt..        *
************************************************************************
Options
OrbitalEnergies
EndOptions
   71.00   5
* s-type functions, max 12 functions can be used
   25   12
50315163.6 10641810.1 2810703.63 827289.334 266370.537
92147.9142 33896.7231 13115.7860 5285.35528 2206.33627
952.022679 420.734274 192.403959 91.3552309 44.5578409
22.1857160 10.8001008 5.14340016 2.33020702 0.84556697
0.33822678 0.13529071 0.05411628 0.02164651 0.00865860
  0.00067310 -0.00025165  0.00011875 -0.00005778  0.00002245 -0.00000644  0.00000877 -0.00002937  0.00002576 -0.00004030  0.00003673  -0.00006070
  0.00110300 -0.00041307  0.00019498 -0.00009489  0.00003687 -0.00001058  0.00001440 -0.00004821  0.00004228 -0.00006639  0.00006082  -0.00009984
  0.00283870 -0.00106535  0.00050305 -0.00024482  0.00009514 -0.00002730  0.00003718 -0.00012449  0.00010916 -0.00017041  0.00015478  -0.00025704
  0.00580138 -0.00218713  0.00103345 -0.00050308  0.00019544 -0.00005609  0.00007636 -0.00025549  0.00022413 -0.00035317  0.00032524  -0.00053001
  0.01229472 -0.00467018  0.00220953 -0.00107571  0.00041818 -0.00012002  0.00016349 -0.00054767  0.00048004 -0.00074443  0.00066925  -0.00112724
  0.02478243 -0.00953450  0.00451964 -0.00220212  0.00085528 -0.00024545  0.00033400 -0.00111670  0.00098032 -0.00156278  0.00146406  -0.00233326
  0.05007390 -0.01969542  0.00937129 -0.00456740  0.00177731 -0.00051019  0.00069542 -0.00233303  0.00204296 -0.00310885  0.00271164  -0.00474990
  0.09936766 -0.04057492  0.01941950 -0.00948715  0.00368287 -0.00105679  0.00143679 -0.00479531  0.00421689 -0.00690806  0.00672675  -0.01022087
  0.18928980 -0.08286749  0.04014315 -0.01963685  0.00765946 -0.00219947  0.00300242 -0.01010329  0.00883039 -0.01291317  0.01050848  -0.02006515
  0.30877679 -0.15354864  0.07602643 -0.03747948  0.01454283 -0.00417256  0.00566261 -0.01883030  0.01662698 -0.02887827  0.03031750  -0.04210797
  0.34054167 -0.20947255  0.10813651 -0.05359218  0.02108961 -0.00606390  0.00832219 -0.02831550  0.02457314 -0.03054390  0.01678355  -0.05090607
  0.16089870 -0.05392031  0.02276432 -0.01120869  0.00384603 -0.00108084  0.00129934 -0.00315942  0.00359170 -0.02857116  0.05810714  -0.03049862
  0.01023145  0.44347363 -0.35340109  0.19668473 -0.07727972  0.02220179 -0.02989233  0.09791988 -0.08901734  0.20636402 -0.28213980   0.29220218
  0.00318986  0.56656857 -0.63887378  0.38311550 -0.16012132  0.04642203 -0.06485738  0.22879140 -0.19659026  0.14618575  0.09196993   0.33922430
 -0.00247864  0.14024079  0.13122195 -0.11043394  0.05780034 -0.01727324  0.02635145 -0.10500253  0.07246984  0.31783655 -0.89529447   0.38348899
  0.00166258  0.00564308  0.91807358 -1.08177197  0.49465191 -0.14489103  0.20063810 -0.72100300  0.74257472 -2.37116394  4.00122703  -5.40299907
 -0.00101885 -0.00143852  0.29038352 -0.14713310  0.08534286 -0.02643102  0.03991625 -0.11988532 -0.06073721  2.45979047 -6.58995058  11.30041672
  0.00055089  0.00080090  0.00377633  1.09084857 -0.87893737  0.27907716 -0.46138344  2.24330917 -2.24518270  1.23033632  5.61692439 -12.65135654
 -0.00024499 -0.00047377  0.00284476  0.35703833 -0.30233049  0.10284518  0.01061820 -1.76068256  2.72973634 -4.59074165 -2.37567373   9.35350701
  0.00010864  0.00022584 -0.00092574 -0.00510324  0.99148111 -0.43304757  0.64154166 -1.14273884 -0.61354648  5.89504128 -0.50651346  -6.60817643
 -0.00006656 -0.00013634  0.00046743  0.00617352  0.38675061 -0.43770464  0.39456858  2.19467389 -2.20680326 -5.61653806  2.75247106   5.88188435
  0.00003946  0.00008206 -0.00027835 -0.00342474 -0.01734323  0.44627227 -1.65301416 -0.27377729  4.01537619  3.37955603 -4.70021935  -5.11055999
 -0.00002198 -0.00004560  0.00015111  0.00191116  0.01418728  0.79460414  0.12241420 -1.40083524 -3.22094497 -0.67207315  5.75635883   4.24244460
  0.00001031  0.00002153 -0.00007172 -0.00088952 -0.00462565  0.07764155  1.06620439  0.78750598  0.58250502 -1.08362752 -5.06724016  -2.96363835
 -0.00000298 -0.00000621  0.00002062  0.00025741  0.00135185  0.00310841  0.04600364  0.29881958  0.76218736  0.94796493  2.35575248   1.20824824
  6
  -2334.8840   -402.6247    -93.3830    -19.6646     -2.6986     -0.2257
* p-type functions
   22    11
9206720.28 1466437.56 314764.316 80964.2603 23994.7960
8048.21054 3009.97919 1229.96307 536.929273 245.164365
115.620953 55.1178914 26.8454520 13.0641077 6.16841114
2.80208130 1.20346956 0.48138782 0.19255512 0.07702204
0.03080881 0.01232352
  0.00002965 -0.00001493  0.00000716 -0.00000248  0.00000064 -0.00000169  0.00000396 -0.00000455  0.00000501 -0.00000440  0.00000868
  0.00009430 -0.00004753  0.00002281 -0.00000791  0.00000204 -0.00000539  0.00001262 -0.00001451  0.00001618 -0.00001440  0.00002775
  0.00030173 -0.00015238  0.00007314 -0.00002538  0.00000655 -0.00001730  0.00004052 -0.00004638  0.00005045 -0.00004354  0.00008832
  0.00094528 -0.00047881  0.00023008 -0.00007984  0.00002058 -0.00005430  0.00012718 -0.00014681  0.00016758 -0.00015332  0.00028340
  0.00301795 -0.00153650  0.00073858 -0.00025637  0.00006617 -0.00017511  0.00041003 -0.00046678  0.00049019 -0.00040328  0.00087635
  0.00969805 -0.00497559  0.00239911 -0.00083305  0.00021467 -0.00056542  0.00132474 -0.00154025  0.00182608 -0.00174475  0.00304225
  0.03050146 -0.01587930  0.00766792 -0.00266425  0.00068806 -0.00182400  0.00427175 -0.00483241  0.00486153 -0.00374807  0.00888406
  0.08869649 -0.04739719  0.02308278 -0.00803065  0.00206886 -0.00544291  0.01276055 -0.01494791  0.01834264 -0.01818908  0.03040135
  0.21579005 -0.12064825  0.05920957 -0.02064187  0.00533570 -0.01417731  0.03323270 -0.03737780  0.03579282 -0.02537063  0.06749059
  0.37533180 -0.22242785  0.11134186 -0.03894335  0.01002459 -0.02629535  0.06177544 -0.07390268  0.09896598 -0.10648181  0.16030843
  0.35211477 -0.17543841  0.08093846 -0.02786445  0.00725508 -0.01978302  0.04621204 -0.04555295  0.00488668  0.04696763  0.03449632
  0.11648754  0.26388076 -0.19710915  0.07450212 -0.01955452  0.05372289 -0.12723533  0.12971575 -0.03148085 -0.09504345 -0.16570221
  0.00442907  0.61536413 -0.49580028  0.19028460 -0.04914948  0.13112549 -0.33000792  0.48523418 -0.90250343  1.22497851 -1.98215704
  0.00121076  0.25851639  0.03727437 -0.04153531  0.01063081 -0.02788116  0.10685379 -0.36179119  1.29700452 -2.39398286  5.25071331
 -0.00072466  0.01543006  0.72603234 -0.38381112  0.10529356 -0.33898183  0.98148276 -1.31716943  0.35006514  1.98315463 -6.57381705
  0.00029932  0.00206271  0.38129271 -0.19470155  0.04807169 -0.00318150 -0.59324836  2.28566667 -2.48448062 -0.47152939  5.66489339
 -0.00015173 -0.00067676  0.01809359  0.51380504 -0.15624357  0.53305806 -1.20324811 -1.13511937  3.30790862 -0.91692695 -4.06850372
  0.00007682  0.00034888  0.00463129  0.60573678 -0.25934208  0.24619954  1.46024558 -0.84796131 -2.98538426  1.89714443  2.91306622
 -0.00004198 -0.00019222 -0.00251398  0.09448362  0.07341374 -0.85059986  0.04595800  2.14522986  2.03307697 -2.64248082 -2.26174386
  0.00002269  0.00010503  0.00136649  0.00812686  0.61433849 -0.48978090 -1.12760383 -1.89310701 -0.60722413  3.09110421  1.76370134
 -0.00001088 -0.00005028 -0.00067012 -0.00336524  0.41897375  0.93177995  0.73212176  0.56120028 -0.71752772 -2.94681059 -1.24538979
  0.00000345  0.00001599  0.00021368  0.00111289  0.04005277  0.10308875  0.11744935  0.33430824  0.90350351  1.67297973  0.57567944
  4
   -355.3109    -78.8218    -14.7702     -1.4404
* d-type functions
   15     8
5285.35528 2206.33627 952.022679 420.734274 192.403959
91.3552309 44.5578409 22.1857160 10.8001008 5.14340016
2.33020702 0.84556697 0.30639930 0.09104013 0.03641605
  0.00043827 -0.00021538  0.00004057 -0.00010984  0.00010519 -0.00013870  0.00011571 -0.00031193
  0.00138883 -0.00067149  0.00011864 -0.00030066  0.00028795 -0.00046637  0.00066022 -0.00045397
  0.00730462 -0.00361598  0.00068086 -0.00184051  0.00176112 -0.00233138  0.00197958 -0.00514879
  0.03084271 -0.01520412  0.00274790 -0.00712351  0.00682459 -0.01034834  0.01285188 -0.01421623
  0.10640467 -0.05391012  0.01009799 -0.02706354  0.02591477 -0.03537878  0.03337427 -0.07204617
  0.26074660 -0.13232897  0.02403405 -0.06246851  0.05987718 -0.09029852  0.11068670 -0.12273851
  0.40244288 -0.19793395  0.03746074 -0.10273385  0.09990511 -0.13290590  0.11251642 -0.32513947
  0.31677751 -0.05526979  0.00410811 -0.00612112  0.01248961 -0.05577796  0.14465301  0.14939969
  0.09012985  0.34069090 -0.07173315  0.20971108 -0.27486722  0.59731739 -1.10357293  1.71796256
  0.00453394  0.51583347 -0.12155908  0.36511376 -0.31232824  0.10986027  0.98287644 -3.09958058
  0.00105438  0.26712695  0.01986730 -0.33664412  0.69072817 -1.12044901  0.19262933  2.61249638
 -0.00013995  0.03082667  0.25940727 -0.72750445  0.13104648  0.93634051 -1.11665655 -1.62424990
  0.00008940 -0.00234157  0.45923989  0.10916309 -0.76801709 -0.06130609  1.41462216  1.01698560
 -0.00003542  0.00102874  0.45293039  0.45047191  0.09648567 -0.88198093 -1.39911877 -0.63564079
  0.00001472 -0.00041783  0.09739489  0.16191916  0.68773656  0.93848123  0.89625153  0.33368614
  3
    -60.7324     -8.1523     -0.1932
* f-type functions
   11    7
245.164365 115.620953 55.1178914 26.8454520 13.0641077
6.16841114 2.80208130 1.20346956 0.47293779 0.18917511
0.07567004
  0.00275138 -0.00352427  0.00305866 -0.00410399  0.00524122 -0.00388214  0.00071281
  0.01071865 -0.01379408  0.01187726 -0.01579081  0.02241154 -0.03508639  0.05695216
  0.04431053 -0.05708051  0.04945179 -0.06615758  0.08559070 -0.07227461  0.03634686
  0.12403866 -0.16212858  0.14419919 -0.19660413  0.29048430 -0.44259873  0.71268028
  0.25576365 -0.31361620  0.26348130 -0.34164636  0.33859798  0.02204811 -0.86731132
  0.34711187 -0.25693425 -0.01991300  0.24310501 -0.90873068  1.06588512 -0.05741247
  0.32820788  0.17279392 -0.46471505  0.58590072  0.17517068 -1.34827847  1.04832511
  0.21915454  0.50017235 -0.08004002 -0.41137294  0.76842991  0.68381953 -1.53503063
  0.08633137  0.31685084  0.35740792 -0.43137591 -0.72759109  0.32042071  1.65518737
  0.00860329  0.05089496  0.38770345  0.33428975 -0.22096956 -1.05705511 -1.44503269
  0.00141031  0.01492094  0.33084084  0.51161268  0.59109259  0.81837446  0.74898192
  1
     -0.8232
* g-type functions
   4   4
15.417350 6.166940 2.466776 0.986710
  0.17997850 -0.43292044  0.73596177 -0.94965736
  0.42797617 -0.47364855 -0.24903789  1.47644123
  0.48178705  0.32587720 -0.73475807 -1.33087184
  0.22915909  0.57093582  0.87736537  0.71766892
  0
* h-type functions
   2   2
7.400328 2.960131
  0.51802081 -1.04718813
  0.62846904  0.98487319
  0
************************************************************************
/Hf.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Hf Hafnium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p   *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Hf(3F,d2s2)   0.000  CASPT2  1/5                        *
*              Hf(1D,d2s2)   0.000  CASPT2  1/5                        *
*              Hf(5F,d3s1)   0.000  CASPT2  1/5                        *
*              Hf+(2D,d1s2)  0.000  CASPT2  1/5                        *
*              Hf(3F,d2s2)   0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Hf,3F)        1D      5F      IP        *
* 6s5p3d1f		-15064.08333139    0.473   2.240   6.441++     *
* 7s6p4d2f1g		-15064.95026805    0.308   1.880   6.418       *
* 8s7p5d3f2g		-15065.15739499    0.164   1.706   6.555       *
* 9s8p6d4f3g		-15065.22636962    0.129   1.737   6.604       *
* 11s10p9d8f4g  	-15065.26296468    0.115   1.701   6.634       *
* Primitive		-15065.26294858    0.115   1.703   6.634       *
* Expt:(J-averaged)			   0.359   1.635   6.712       *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using all states from d2s2, d3s1, and d4s0 we obtain (11s10p9d8f4g): *
*   3F2 d2s2  0.000(0.000)  Computed IP: 6.761 (6.825)  	       *
*   3F3 d2s2  0.337(0.292)  Computed EA: not computed		       *
*   3F4 d2s2  0.641(0.566)					       *
*   1D2 d2s2  0.735(0.699)					       *
*   3P0 d2s2  0.768(0.685)					       *
*   3P1 d2s2  0.912(0.815)					       *
*   3P2 d2s2  1.205(1.114)					       *
*   1G4 d2s2  1.395(1.306)					       *
*   5F1 d3s1  1.846(1.747)					       *
*   5F2 d3s1  1.940(1.828)					       *
*   5F3 d3s1  2.077(1.943)					       *
*   5F4 d3s1  2.234(2.079)					       *
*   5F5 d3s1  2.396(2.219)					       *
*   1S1 d2s2  2.414(2.520)					       *
*   5P1 d3s1  2.637(2.577)					       *
*   5P2 d3s1  2.650(2.592)					       *
*   5P3 d3s1  2.862(2.752) (Experimental values within parenthesis)    *
************************************************************************
Options
OrbitalEnergies
EndOptions
   72.00   5
*  s-type ANO's, max 11 functions can be used
   24    11
50339513.6 10764857.6 2868537.42 849784.795 274922.145
95425.3828 35181.6427 13630.6879 5495.34444 2293.58756
989.203652 437.074625 199.822856 94.8746037 46.2949075
23.0671324 11.2421296 5.36589609 2.44681576 0.90338598
0.32907855 0.13163142 0.05265256 0.02106102
 0.00071374 -0.00026803  0.00012674 -0.00006186  0.00002449 -0.00000687  0.00000644 -0.00001627  0.00002964 -0.00004092   0.00007449
 0.00114392 -0.00043032  0.00020353 -0.00009935  0.00003934 -0.00001103  0.00001034 -0.00002612  0.00004754 -0.00006589   0.00012064
 0.00294361 -0.00110967  0.00052505 -0.00025630  0.00010149 -0.00002846  0.00002666 -0.00006747  0.00012295 -0.00016928   0.00030708
 0.00595638 -0.00225575  0.00106806 -0.00052151  0.00020646 -0.00005790  0.00005426 -0.00013698  0.00024921 -0.00034679   0.00063840
 0.01256826 -0.00479580  0.00227363 -0.00111030  0.00043981 -0.00012333  0.00011553 -0.00029281  0.00053419 -0.00072993   0.00131017
 0.02516582 -0.00972664  0.00462028 -0.00225801  0.00089377 -0.00025066  0.00023497 -0.00059156  0.00107407 -0.00151440   0.00283967
 0.05056487 -0.01997977  0.00952645 -0.00465731  0.00184648 -0.00051780  0.00048479 -0.00123425  0.00225914 -0.00302244   0.00525423
 0.09972517 -0.04090502  0.01961858 -0.00961356  0.00380394 -0.00106697  0.00100089 -0.00250335  0.00452324 -0.00657951   0.01287887
 0.18903589 -0.08308476  0.04033167 -0.01979050  0.00786343 -0.00220518  0.00206277 -0.00530017  0.00976711 -0.01250314   0.02018239
 0.30755002 -0.15331553  0.07605443 -0.03760550  0.01487837 -0.00417493  0.00392235 -0.00966838  0.01727891 -0.02692732   0.05747205
 0.33999020 -0.20876044  0.10790711 -0.05364200  0.02148669 -0.00602653  0.00561883 -0.01493228  0.02818573 -0.03036024   0.03247143
 0.16221066 -0.05428099  0.02278042 -0.01119881  0.00398089 -0.00112299  0.00113318 -0.00081950 -0.00127562 -0.02298245   0.10863197
 0.01074924  0.44110732 -0.35241469  0.19679960 -0.07902046  0.02227273 -0.02111579  0.04780660 -0.07981881  0.18236621  -0.54128807
 0.00314879  0.56711293 -0.63962186  0.38505562 -0.16358253  0.04615275 -0.04274811  0.12322177 -0.24488200  0.15671106   0.19165724
-0.00246073  0.14158365  0.12871788 -0.11015190  0.05779436 -0.01640231  0.01389146 -0.06841887  0.16160881  0.25603389  -1.78136419
 0.00165775  0.00570235  0.91802421 -1.08500356  0.50897678 -0.14709207  0.14235264 -0.29745836  0.49497534 -1.88541833   8.12869408
-0.00101881 -0.00143534  0.29209296 -0.15007911  0.08440821 -0.02358048  0.01801485 -0.20911691  0.63116906  1.10188777 -14.30779333
 0.00055132  0.00080239  0.00395153  1.09218741 -0.89563186  0.27661458 -0.26647355  1.10772748 -3.09616286  3.26060374  14.18947931
-0.00024257 -0.00046886  0.00279624  0.35808605 -0.32338312  0.11544434 -0.11911811 -0.35794628  2.74528080 -6.26807066  -9.01029200
 0.00009797  0.00020439 -0.00084582 -0.00349993  1.04656252 -0.48288635  0.62881372 -1.28189933  0.57722948  6.43730051   4.69601582
-0.00005452 -0.00011183  0.00037409  0.00498779  0.38495970 -0.40311192  0.01959857  0.70621460 -3.85355859 -6.09982466  -3.07168951
 0.00003268  0.00006797 -0.00022627 -0.00277456 -0.05489451  0.57144300 -0.66632814  2.25642348  5.10646087  4.85600888   2.03289171
-0.00001574 -0.00003281  0.00010783  0.00132451  0.01855649  0.69083806 -0.91389271 -3.59124979 -3.74628213 -2.71702934  -1.03147775
 0.00000458  0.00000957 -0.00003139 -0.00038699 -0.00714113  0.07420611  1.62470101  1.81185120  1.33371657  0.83625165   0.30512883
  6
  -2409.6123  -417.3600    -97.2850    -20.7111     -2.9393     -0.2368
*  p-type ANO's, max 10 functions can be used
   21   10
10108005.9 1634084.94 353306.154 91160.2772 27003.2451
9026.00096 3359.50693 1366.68716 594.805427 271.244806
128.022239 61.4050438 29.8990627 14.6416985 6.99392148
3.23104427 1.42060413 0.57123859 0.22849540 0.09139816
0.03655926
  0.00000588 -0.00000297  0.00000143 -0.00000230  0.00000102 -0.00000402  0.00000424 -0.00000442  0.00000586 -0.00001047
  0.00010280 -0.00005195  0.00002503 -0.00000801  0.00000343 -0.00001248  0.00001284 -0.00001485  0.00001744 -0.00003157
  0.00028235 -0.00014300  0.00006891 -0.00002496  0.00001075 -0.00003960  0.00004101 -0.00004651  0.00005411 -0.00009807
  0.00089811 -0.00045607  0.00022002 -0.00007768  0.00003340 -0.00012271  0.00012638 -0.00014474  0.00017800 -0.00032136
  0.00281311 -0.00143600  0.00069297 -0.00024574  0.00010580 -0.00038898  0.00040398 -0.00045738  0.00050746 -0.00092015
  0.00895611 -0.00460443  0.00222867 -0.00079051  0.00033980 -0.00124907  0.00128195 -0.00147621  0.00190559 -0.00345782
  0.02799067 -0.01459854  0.00707585 -0.00250824  0.00108058 -0.00397536  0.00414742 -0.00467233  0.00490166 -0.00885654
  0.08162539 -0.04361444  0.02131265 -0.00757800  0.00325715 -0.01198449  0.01226991 -0.01422107  0.01918880 -0.03518840
  0.20159088 -0.11256356  0.05540850 -0.01969492  0.00849532 -0.03131847  0.03288455 -0.03687867  0.03631776 -0.06576680
  0.36307523 -0.21459965  0.10772061 -0.03854176  0.01656297 -0.06108360  0.06216071 -0.07328058  0.10954476 -0.20372917
  0.36515664 -0.19444959  0.09259793 -0.03253676  0.01410767 -0.05183416  0.05672715 -0.05885932  0.00951256 -0.00377086
  0.13744981  0.20756736 -0.15927026  0.06115447 -0.02708147  0.10450950 -0.12099742  0.12651636 -0.00383570  0.02488145
  0.00801513  0.61309578 -0.49254511  0.19440653 -0.08493465  0.33527046 -0.36360156  0.50309843 -1.06152666  2.54128797
  0.00120043  0.30456595 -0.05733726 -0.00189022  0.00279351 -0.06441503  0.11569023 -0.35278410  1.57128352 -6.15246179
 -0.00075406  0.02381677  0.69328029 -0.36692710  0.17666360 -0.83240301  1.18030054 -1.41999836  0.09136828  7.37760433
  0.00031942  0.00248168  0.44840315 -0.26711353  0.09661921  0.15187434 -1.30706634  2.71524295 -2.46387538 -6.03744526
 -0.00016424 -0.00079859  0.03485617  0.45576452 -0.26377522  1.32722790 -0.29371932 -2.04825885  3.67762362  3.93133906
  0.00007983  0.00040411  0.00388050  0.64705860 -0.37849579 -0.73944354  1.65779826  0.30768005 -3.85181674 -2.39829481
 -0.00004101 -0.00021455 -0.00188133  0.13211513  0.24546870 -0.77583856 -1.44009851  1.36867299  3.51875917  1.52373592
  0.00001936  0.00010231  0.00091322  0.00691820  0.76590322  0.56947389 -0.11139653 -2.14969761 -2.55853065 -0.86250374
 -0.00000612 -0.00003231 -0.00029899 -0.00129849  0.16576899  0.24801546  0.83766077  1.40171245  1.11782147  0.31545822
  4
   -367.7121    -82.0769    -15.6009     -1.6044
*  d-type ANO's, max 9 functions can be used
    15   9
5495.34444 2293.58756 989.203652 437.074625 199.822856
94.8746037 46.2949075 23.0671324 11.2421296 5.36589609
2.44681576 0.90338598 0.36135439 0.14454176 0.05781670
  0.00044087 -0.00021824  0.00004621 -0.00008588  0.00010228 -0.00013163  0.00009435 -0.00029237  0.00138830
  0.00138747 -0.00067592  0.00013596 -0.00022512  0.00023725 -0.00042387  0.00075262 -0.00081885 -0.00224268
  0.00727691 -0.00362899  0.00076856 -0.00142363  0.00169614 -0.00217750  0.00164248 -0.00484941  0.02254863
  0.03067748 -0.01523669  0.00312184 -0.00537532  0.00592381 -0.00944398  0.01372152 -0.01934612 -0.00257888
  0.10596066 -0.05408727  0.01141591 -0.02080805  0.02437924 -0.03281188  0.03015501 -0.07324000  0.26909015
  0.26016495 -0.13305383  0.02739311 -0.04736020  0.05249927 -0.08316364  0.11880541 -0.16584769 -0.02569742
  0.40234768 -0.19941790  0.04239875 -0.08011594  0.09792588 -0.12659063  0.08869307 -0.28224929  1.48914684
  0.31721790 -0.05576228  0.00501819 -0.00261084 -0.00218506 -0.04797586  0.18351193  0.08117244 -3.98480118
  0.09063797  0.34197075 -0.08199759  0.13930641 -0.17198287  0.47830046 -1.05672267  1.88633356  4.54979849
  0.00457647  0.51674620 -0.13641779  0.31361038 -0.43680661  0.34648474  0.71955030 -3.28067262 -3.27446246
  0.00108576  0.26385533  0.01611423 -0.21209599  0.60475377 -1.32338303  0.58316733  2.74226712  1.71357402
 -0.00019544  0.03027745  0.30107262 -0.67395260  0.55204404  0.95264137 -1.58857288 -1.85158800 -0.82471803
  0.00013774 -0.00303246  0.42076399 -0.06528917 -1.05145488  0.20444639  2.10749289  1.39352006  0.49824704
 -0.00006640  0.00150622  0.35859240  0.44976504  0.05480885 -1.16034416 -1.91642514 -0.88507190 -0.26842887
  0.00002218 -0.00046819  0.15968599  0.38459584  0.68657256  0.93266418  0.99331139  0.36917996  0.09968324
  3
    -63.4090     -8.7448     -0.2688
*  f-type ANO's, max 8 functions can be used
   11    8
271.244806 128.022239 61.4050438 29.8990627 14.6416985
6.99392148 3.23104427 1.42060413 0.57123859 0.22849544
0.09139817
  0.00247689 -0.00289129  0.00253733 -0.00339671  0.00481620 -0.00517904  0.00048475 -0.00942833
  0.00955300 -0.01117326  0.01028401 -0.01415898  0.01551602 -0.02556400  0.05315090 -0.06633835
  0.04076055 -0.04786519  0.04223287 -0.05622433  0.07736846 -0.08957874  0.03478721 -0.18047529
  0.11704418 -0.13896333  0.12851583 -0.18037356  0.21533662 -0.34933060  0.65477108 -1.24603408
  0.24762693 -0.28006376  0.24207198 -0.32513552  0.42497596 -0.27477288 -0.54599217  2.72915351
  0.34576096 -0.25474495  0.10939771  0.08104556 -0.70384201  1.37731144 -0.55586805 -2.81180544
  0.33295155  0.09072530 -0.39463825  0.74545850 -0.28482400 -1.43432211  1.43305534  2.08536126
  0.22129230  0.47282052 -0.33012448 -0.38881552  1.13935005  0.60102356 -1.67413066 -1.31405902
  0.08386030  0.38235631  0.37718599 -0.57895927 -0.94708197  0.36104282  1.63386514  0.81175629
  0.00822200  0.10834301  0.49385002  0.50856965  0.01917515 -1.01056343 -1.45706864 -0.51870200
  0.00127819  0.03019528  0.20149053  0.36647582  0.55225152  0.86835453  0.85306059  0.24406817
  1
     -1.1375
*  g-type ANO's, max 4 functions can be used
    4    4
6.048640 2.419456 0.967782 0.288321
  0.50090800 -0.78334386  0.63333040 -0.61519228
  0.44685054  0.24138073 -0.79714273  1.26672160
  0.30003624  0.56335022  0.11762918 -1.25602713
  0.03224655  0.25969526  0.78995028  0.73697143
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.2097 0.3604
  0.96264677 -0.43718337
  0.10097553  1.05243624
  0
************************************************************************
/Ta.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Ta Tantalum atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p   *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 4)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Ta(4F,d3s2)   0.000  CASPT2  1/5                        *
*              Ta(2G,d3s2)   0.000  CASPT2  1/5                        *
*              Ta(6D,d4s1)   0.000  CASPT2  1/5                        *
*              Ta+(5F,d3s1)  0.000  CASPT2  1/5                        *
*              Ta(4F,d3s2)   0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction           CASPT2(Ta,4F)        2G      6D      IP        *
* 6s5p3d1f              -15589.96571876    0.982   1.572   7.217++     *
* 7s6p4d2f1g            -15590.78379555    0.848   1.217   7.308       *
* 8s7p5d3f2g            -15591.02411107    0.627   0.935   7.321       *
* 9s8p6d4f3g            -15591.09374379    0.904   0.982   7.493       *
* 11s10p9d8f4g          -15591.13198585    0.541   0.957   7.487       *
* Primitive             -15591.13352762    0.540   0.959   7.488       *
* Expt:(J-averaged)                        0.828   1.038   7.573       *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using the lowest s2d2 and sd3 states we obtain (largest basis set):  *
*   4F, J=3/2  0.000	    Computed IP: 7.599(7.550) 4F,J=3/2->5F,J=1 *
*   4F, J=5/2  0.273(0.249) Computed EA: not computed  	               *
*   4F, J=7/2  0.541(0.491)					       *
*   4P, J=3/2  0.682(0.752)					       *
*   4P, J=1/2  0.722(0.750)					       *
*   4F, J=9/2  0.746(0.697)					       *
*   2G, J=7/2  1.126(1.203)					       *
*   4P, J=5/2  1.175(1.147)					       *
*   2D, J=3/2  1.237(1.972)					       *
*   2P, J=1/2  1.301(1.462)					       *
*   6D, J=1/2  1.411(1.210)					       *
*   6D, J=3/2  1.441(1.237) (Experimental values within parenthesis)   *
*   6D, J=5/2  1.530(1.394)                                            *
* Electron affinity: 0.23 eV (expt. 0.32 eV)                           *
************************************************************************
Options
OrbitalEnergies
EndOptions
   73.00   5
*  s-type ANO's, max 11 functions can be used
   24    11
50936810.3 10997192.3 2953334.52 879849.804 285821.336
99487.6276 36745.8732 14250.4296 5746.56406 2397.73826
1033.60018 456.706111 208.703255 99.0819031 48.3633918
24.1120863 11.7721322 5.63413288 2.58784040 0.97690378
0.36170110 0.14468044 0.05787217 0.02314887
 0.00075115 -0.00028334  0.00013424 -0.00006572  0.00002646 -0.00000749  0.00001301 -0.00002962  0.00003999 -0.00003262   0.00007741
 0.00117973 -0.00044579  0.00021127 -0.00010343  0.00004164 -0.00001178  0.00002047 -0.00004656  0.00006298 -0.00005179   0.00012273
 0.00303539 -0.00114942  0.00054493 -0.00026679  0.00010742 -0.00003040  0.00005283 -0.00012038  0.00016232 -0.00013173   0.00031294
 0.00608473 -0.00231479  0.00109819 -0.00053780  0.00021649 -0.00006127  0.00010640 -0.00024181  0.00032762 -0.00027158   0.00064250
 0.01278577 -0.00490079  0.00232802 -0.00114022  0.00045924 -0.00012997  0.00022594 -0.00051590  0.00069332 -0.00055410   0.00132056
 0.02543685 -0.00987593  0.00470057 -0.00230402  0.00092731 -0.00026245  0.00045544 -0.00103156  0.00140592 -0.00119550   0.00281683
 0.05083101 -0.02017347  0.00963800 -0.00472580  0.00190500 -0.00053914  0.00093840 -0.00215449  0.00286881 -0.00219383   0.00526974
 0.09964856 -0.04104604  0.01972523 -0.00969434  0.00390061 -0.00110405  0.00191262 -0.00429684  0.00594049 -0.00535399   0.01252802
 0.18803863 -0.08292228  0.04032919 -0.01984780  0.00801781 -0.00226939  0.00396014 -0.00919589  0.01201250 -0.00831685   0.02031613
 0.30553975 -0.15252089  0.07578209 -0.03757911  0.01512014 -0.00428106  0.00738767 -0.01629312  0.02327859 -0.02360859   0.05468587
 0.33982368 -0.20796480  0.10759056 -0.05363323  0.02183633 -0.00618318  0.01089329 -0.02635112  0.03206197 -0.01325120   0.03606036
 0.16509400 -0.05716864  0.02433540 -0.01200238  0.00439363 -0.00124406  0.00174110  0.00040024  0.00971766 -0.04510923   0.09508181
 0.01176361  0.43472933 -0.34747340  0.19462820 -0.07952766  0.02260977 -0.03817721  0.07509002 -0.13222281  0.21541056  -0.49518426
 0.00307275  0.56982015 -0.64110778  0.38693695 -0.16702295  0.04761948 -0.08606223  0.22829803 -0.23204313 -0.08248969   0.10136451
-0.00242570  0.14578978  0.11593052 -0.10134002  0.05458415 -0.01575756  0.03407623 -0.14452862 -0.02424072  0.70864855  -1.59077808
 0.00165094  0.00585469  0.91830571 -1.08525460  0.51884396 -0.15130247  0.25327216 -0.45949116  1.21474964 -2.69828413   7.83245828
-0.00102676 -0.00139110  0.29952967 -0.16874520  0.09560965 -0.02761645  0.08635859 -0.57550133 -0.02036153  3.36791583 -14.15875812
 0.00056417  0.00080002  0.00424396  1.09207597 -0.91196281  0.28653149 -0.62577571  2.63450386 -4.15130950 -0.94443402  14.50649432
-0.00025388 -0.00048102  0.00295062  0.36730144 -0.34595886  0.12364812 -0.08214941 -1.85171337  6.25309450 -2.05612428  -9.70345892
 0.00010447  0.00021410 -0.00092475 -0.00247383  1.05242509 -0.49475637  1.16781821 -1.47072351 -4.98855367  3.87965940   5.49571782
-0.00005723 -0.00011543  0.00040335  0.00523518  0.39418771 -0.38848426 -0.16242904  3.55077698  2.70354341 -5.49396847  -3.98664706
 0.00003358  0.00006879 -0.00023977 -0.00273638 -0.05009144  0.52613738 -1.77769651 -2.54472106  0.04705528  6.44874270   3.07111385
-0.00001604 -0.00003285  0.00011229  0.00126687  0.01777909  0.70433417  0.86146142  0.12078141 -1.77124592 -5.37243291  -1.92346992
 0.00000466  0.00000959 -0.00003288 -0.00037687 -0.00662037  0.09438289  0.62357481  0.69101512  1.23518305  2.36923769   0.70971997
  6
 -2485.8453   -432.4668   -101.3093    -21.8035     -3.1866     -0.2505
*  p-type ANO's, max 10 functions can be used
   21   10
11023440.4 1805703.15 392942.470 101669.317 30104.0859
10030.8402 3716.60863 1505.40468 653.138681 297.417014
140.430996 67.6638393 32.9188205 16.2061517 7.81287663
3.65376495 1.63341877 0.65336750 0.26134700 0.10453880
0.04181552
  0.00002928 -0.00001482  0.00000717 -0.00000259  0.00000117 -0.00000406  0.00000437 -0.00000473  0.00000582 -0.00001059
  0.00008961 -0.00004541  0.00002197 -0.00000795  0.00000359 -0.00001246  0.00001339 -0.00001449  0.00001808 -0.00003308
  0.00028047 -0.00014241  0.00006891 -0.00002494  0.00001126 -0.00003906  0.00004214 -0.00004556  0.00005508 -0.00009976
  0.00085458 -0.00043509  0.00021076 -0.00007635  0.00003446 -0.00011963  0.00012813 -0.00013885  0.00017823 -0.00032999
  0.00265831 -0.00136045  0.00065924 -0.00023852  0.00010772 -0.00037369  0.00040523 -0.00043749  0.00050633 -0.00089811
  0.00836672 -0.00431078  0.00209489 -0.00075987  0.00034300 -0.00119132  0.00126868 -0.00137811  0.00185810 -0.00352899
  0.02600040 -0.01358621  0.00661176 -0.00239265  0.00108096 -0.00375099  0.00409597 -0.00441520  0.00482793 -0.00827628
  0.07591440 -0.04057913  0.01990093 -0.00723712  0.00326759 -0.01136405  0.01204473 -0.01312567  0.01855068 -0.03625644
  0.18973555 -0.10586277  0.05229100 -0.01896630  0.00857655 -0.02980972  0.03284451 -0.03538016  0.03632293 -0.06011305
  0.35150127 -0.20729865  0.10435345 -0.03821592  0.01726742 -0.06025069  0.06318572 -0.06945705  0.10885259 -0.22350966
  0.37429691 -0.20770169  0.10094824 -0.03620277  0.01638928 -0.05660084  0.06615537 -0.06939455  0.02424019  0.02106023
  0.15664365  0.16061877 -0.12848101  0.05012346 -0.02321714  0.08408876 -0.10788204  0.11303088  0.01101335 -0.14105943
  0.01223924  0.60339357 -0.48310807  0.19604675 -0.09055468  0.33900777 -0.37262701  0.47038536 -1.05871991  2.98484784
  0.00106628  0.34456231 -0.13320960  0.03072237 -0.01149920 -0.00495177  0.01222009 -0.15715886  1.32366585 -6.73226615
 -0.00070271  0.03371913  0.65443737 -0.34824911  0.17684659 -0.80486470  1.30473322 -1.67070342  0.66703434  7.83795823
  0.00029787  0.00273291  0.50372401 -0.32615597  0.13556588 -0.04057362 -1.22599047  2.77562855 -3.12840011 -6.25671399
 -0.00015638 -0.00080932  0.05336442  0.41297158 -0.26913818  1.41379681 -0.51370024 -1.85205003  4.08108004  3.90575993
  0.00007450  0.00040776  0.00314236  0.67986261 -0.40228138 -0.62286440  1.78664036  0.01126339 -3.94401337 -2.25601961
 -0.00003800 -0.00022186 -0.00135105  0.15231878  0.23039937 -0.88196214 -1.42290555  1.61170505  3.46338398  1.39763008
  0.00001797  0.00010538  0.00067787  0.00763238  0.75930236  0.58386316 -0.16438609 -2.29778126 -2.45582908 -0.77579631
 -0.00000568 -0.00003332 -0.00022539 -0.00145357  0.18672485  0.26891936  0.84112249  1.44955473  1.05497853  0.27940614
  4
   -380.3718    -85.4254    -16.4671     -1.7721
*  d-type ANO's, max 9 functions can be used
    15   9
5746.56406 2397.73826 1033.60018 456.706111 208.703255
99.0819031 48.3633918 24.1120863 11.7721322 5.63413288
2.58784040 0.97690378 0.39076151 0.15630460 0.06252184
  0.00043863 -0.00021869  0.00005089 -0.00008547  0.00011083 -0.00014482  0.00009342 -0.00032181  0.00134758
  0.00137157 -0.00067356  0.00014997 -0.00022750  0.00025717 -0.00050103  0.00080497 -0.00069198 -0.00207844
  0.00716393 -0.00359868  0.00083789 -0.00140442  0.00181606 -0.00238733  0.00159221 -0.00528018  0.02180815
  0.03018027 -0.01510597  0.00341806 -0.00536559  0.00637150 -0.01086885  0.01445229 -0.01795674 -0.00127529
  0.10456215 -0.05376301  0.01248859 -0.02063158  0.02619706 -0.03651152  0.03042035 -0.07750479  0.26186214
  0.25798712 -0.13300606  0.03024526 -0.04767001  0.05695980 -0.09641612  0.12558505 -0.15588174 -0.01121328
  0.40169850 -0.20080708  0.04690143 -0.08002996  0.10650560 -0.14003131  0.08579971 -0.31132790  1.46226689
  0.31953868 -0.05913298  0.00648507 -0.00461163 -0.00081967 -0.06002599  0.18599946  0.18913687 -3.98853836
  0.09260996  0.33994298 -0.09114936  0.14400657 -0.19439747  0.59653998 -1.18154579  1.70331912  4.64241602
  0.00482634  0.51818389 -0.15001446  0.30702639 -0.46592539  0.25734223  1.10928031 -3.18278175 -3.42722242
  0.00109104  0.26379607  0.01545859 -0.20707233  0.68449784 -1.44130682  0.09268044  2.81558142  1.84873638
 -0.00021097  0.02997397  0.33417406 -0.67819030  0.50434841  1.30351354 -1.21398592 -2.01356088 -0.90987830
  0.00013791 -0.00265815  0.44831089 -0.01744616 -1.11243599 -0.26659662  1.92937750  1.59694941  0.55382087
 -0.00006741  0.00133402  0.32888585  0.50260268  0.22063349 -0.78286265 -1.97753772 -1.09929321 -0.30970173
  0.00002233 -0.00041187  0.11229077  0.35051883  0.59875546  0.79851230  1.12179169  0.49618940  0.12065149
  3
    -66.1645     -9.3707     -0.3273
*  f-type ANO's, max 8 functions can be used
   11    8
297.417014 140.430996 67.6638393 32.9188205 16.2061517
7.81287663 3.65376495 1.63341877 0.66702382 0.26680953
0.10672381
  0.00226431 -0.00244344  0.00247405 -0.00299980  0.00446546 -0.00526794  0.00036307 -0.00673664
  0.00864371 -0.00926714  0.00982706 -0.01290646  0.01442248 -0.02152542  0.05229234 -0.07168482
  0.03799529 -0.04120135  0.04199088 -0.05102711  0.07340411 -0.09080593  0.03355518 -0.13923300
  0.11145963 -0.12158330  0.12887664 -0.16955774  0.20718434 -0.31680259  0.66273431 -1.35559987
  0.24068793 -0.25477507  0.25596843 -0.31726457  0.44271472 -0.36228076 -0.45645502  2.87901640
  0.34487319 -0.24901637  0.15349167  0.01398369 -0.62089704  1.42453465 -0.76062269 -2.95584620
  0.33757443  0.04303989 -0.35914761  0.76764013 -0.45817817 -1.36098096  1.65284075  2.18625541
  0.22307445  0.43428157 -0.42092308 -0.30539714  1.24789017  0.44375660 -1.80943683 -1.35773861
  0.08103679  0.42400141  0.32821049 -0.67013071 -0.93281569  0.50624393  1.64920246  0.80738265
  0.00713979  0.15891737  0.52096913  0.53140806 -0.01895405 -1.08979233 -1.40095369 -0.49665875
  0.00111831  0.04131903  0.18054048  0.36094712  0.56792364  0.90668998  0.81525796  0.23223634
  1
     -1.4748
*  g-type ANO's, max 4 functions can be used
    4    4
5.952173 2.380869 0.952347 0.360169
  0.55585561 -0.73068779  0.70064620 -0.56995883
  0.42365084  0.26311789 -0.87455332  1.26419162
  0.26132492  0.51395940  0.05300888 -1.46067376
  0.02246521  0.32351984  0.76275109  0.92528790
  0
*  h-type ANO's, max 2 functions can be used
    2   2
2.9760 1.1904
  0.70771563 -0.92956291
  0.42970180  1.08641842
  0
************************************************************************
/W.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* W Tungsten atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p   *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              W(5D,d4s2)   0.000  CASPT2  1/6                         *
*              W(3P,d4s2)   0.000  CASPT2  1/6                         *
*              W(7S,d5s1)   0.000  CASPT2  1/6                         *
*              W+(6D,d4s1)  0.000  CASPT2  1/6                         *
*              W-(6S,d5s2)  0.000  CASPT2  1/6                         *
*              W(5D,d4s2)   0.010  CASPT2  1/6                         *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(W,5D)     3P     7S     IP     EA          *
* 6s5p3d1f        -16127.42614688   1.389  -0.003  7.635  -0.848 ++    *
* 7s6p4d2f1g      -16128.19459408   1.347  -0.285  7.542   0.739       *
* 8s7p5d3f2g      -16128.49466890   1.204  -0.402  7.656   1.166       *
* 9s8p6d4f3g      -16128.58059192   1.158  -0.341  7.747   1.252       *
* 11s10p9d8f4g    -16128.62391608   1.141  -0.317  7.764   1.305       *
* Primitive       -16128.62564911   1.141  -0.315  7.766   1.304       *
* Expt:(J-averaged)                 1.455  -0.187  7.825   1.368       *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using the lowest s2d4 and sd5 states we obtain (largest basis set):  *
*   5D, J=0  0.000	  Computed IP: 7.878(7.864) 5D,J=0->6D,J=1/2   *
*   5D, J=1  0.173(0.207) Computed EA: 0.939+(0.815)? (no SOC for W-)  *
*   7S, J=3  0.365(0.365)					       *
*   5D, J=2  0.406(0.412)					       *
*   5D, J=3  0.598(0.598)					       *
*   5D, J=4  0.785(0.771)					       *
*   3P, J=0  1.414(1.181)					       *
*   3P, J=1  1.566(1.649)					       *
*   3H, J=4  1.662(1.507)					       *
*   3G, J=3  1.693(1.655)					       *
*   3F, J=2  1.843(1.708)					       *
*   3H, J=5  1.859(1.868) (Experimental values within parenthesis)     *
*   3D, J=2  1.933(1.856)....etc.				       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   74.00   5
*  s-type ANO's, max 11 functions can be used
   24    11
50741023.4 10988523.9 2957744.80 882337.774 286817.574
99841.7067 36861.7266 14282.1832 5750.61566 2394.64054
1029.86445 453.278464 206.955243 98.1209067 47.8827744
23.8841988 11.6234129 5.55150980 2.55815733 0.98045408
0.35419263 0.14167705 0.05667082 0.02266833
 0.00079926 -0.00030286  0.00014377 -0.00007062  0.00002883 -0.00000801  0.00000907 -0.00002406  0.00003317 -0.00004363   0.00008126
 0.00124376 -0.00047214  0.00022419 -0.00011013  0.00004496 -0.00001249  0.00001414 -0.00003749  0.00005168 -0.00006831   0.00012754
 0.00319709 -0.00121625  0.00057773 -0.00028381  0.00011590 -0.00003221  0.00003645 -0.00009676  0.00013343 -0.00017496   0.00032540
 0.00637777 -0.00243770  0.00115876 -0.00056939  0.00023244 -0.00006460  0.00007312 -0.00019364  0.00026692 -0.00035451   0.00066337
 0.01336776 -0.00514898  0.00245079 -0.00120447  0.00049203 -0.00013673  0.00015476 -0.00041145  0.00056758 -0.00073745   0.00136585
 0.02649831 -0.01034075  0.00493185 -0.00242559  0.00098998 -0.00027514  0.00031144 -0.00082250  0.00113317 -0.00152881   0.00288383
 0.05277138 -0.02106311  0.01008457 -0.00496213  0.00202905 -0.00056387  0.00063821 -0.00170441  0.00235333 -0.00298002   0.00544475
 0.10300341 -0.04269701  0.02056580 -0.01014192  0.00413747 -0.00115011  0.00130186 -0.00341539  0.00469977 -0.00658157   0.01266809
 0.19318955 -0.08588163  0.04187774 -0.02068658  0.00847942 -0.00235656  0.00266726 -0.00719066  0.00994727 -0.01191726   0.02106972
 0.31033455 -0.15643703  0.07797380 -0.03880288  0.01582385 -0.00440055  0.00498169 -0.01287120  0.01766729 -0.02687827   0.05403461
 0.33679276 -0.20789133  0.10790681 -0.05401615  0.02234527 -0.00621120  0.00703050 -0.01964891  0.02736720 -0.02582130   0.03786141
 0.15514952 -0.03801862  0.01229491 -0.00564384  0.00170176 -0.00047832  0.00054354  0.00140253 -0.00264953 -0.02600209   0.07898579
 0.00882308  0.46337700 -0.37721537  0.21270596 -0.08804854  0.02460770 -0.02788668  0.06618469 -0.08990882  0.20421785  -0.48893138
 0.00329572  0.55288712 -0.63403521  0.38737265 -0.17092773  0.04783804 -0.05423480  0.16531747 -0.23285815  0.08693666   0.05772273
-0.00256742  0.12480725  0.19722785 -0.17044229  0.08978148 -0.02535151  0.02855032 -0.12143717  0.16033673  0.36007945  -1.33461713
 0.00172818  0.00548090  0.91111748 -1.11006772  0.53852818 -0.15479066  0.17741201 -0.39169835  0.61001842 -2.22582111   7.41041672
-0.00106289 -0.00193956  0.25605722 -0.03801334  0.02846234 -0.00699975  0.00884271 -0.25344859  0.40304493  2.08028963 -13.92130078
 0.00058680  0.00108743  0.00352236  1.09489169 -0.97858743  0.30458417 -0.36458847  1.68077274 -3.36275286  1.87221647  14.60745877
-0.00026743 -0.00060401  0.00182450  0.30512542 -0.23110838  0.08429251 -0.09164389 -0.93136227  3.99189095 -5.38283793  -9.86800043
 0.00010863  0.00026164 -0.00048544 -0.00200805  1.09491590 -0.53195781  0.78156167 -1.58525049 -1.35993993  6.21680441   5.34293984
-0.00005768 -0.00013799  0.00016122  0.00345771  0.32297192 -0.31094635  0.02468711  2.31080721 -2.00069144 -6.42556191  -3.50996597
 0.00003440  0.00008315 -0.00009571 -0.00175767 -0.04646704  0.57984179 -1.20203240 -0.02874415  4.32442934  5.78752457   2.44536831
-0.00001652 -0.00003989  0.00004286  0.00079209  0.01422142  0.59599545 -0.17275218 -2.07524681 -4.07967327 -3.69800816  -1.32037724
 0.00000481  0.00001167 -0.00001291 -0.00023846 -0.00602443  0.13950591  1.24901104  1.42500214  1.74931089  1.28899662   0.41503096
 6
 -2563.6007   -447.9470   -105.4530    -22.9376     -3.4387     -0.2641
*  p-type ANO's, max 10 functions can be used
   21   10
11792960.8 1955356.93 428089.006 111068.891 32887.8914
10932.4020 4035.62545 1628.52897 704.507867 320.271387
151.165034 72.9987553 35.4792334 17.5214558 8.49427995
4.00280181 1.80801499 0.72320599 0.28928239 0.11571296
0.04628518
  0.00002960 -0.00001502  0.00000730 -0.00000269  0.00000114 -0.00000380  0.00000433 -0.00000529  0.00000616 -0.00001113
  0.00008912 -0.00004528  0.00002200 -0.00000812  0.00000345 -0.00001147  0.00001304 -0.00001591  0.00001883 -0.00003432
  0.00027656 -0.00014080  0.00006842 -0.00002526  0.00001072 -0.00003563  0.00004066 -0.00004974  0.00005700 -0.00010201
  0.00083336 -0.00042538  0.00020693 -0.00007647  0.00003244 -0.00010801  0.00012255 -0.00014916  0.00018161 -0.00033722
  0.00256522 -0.00131619  0.00064052 -0.00023636  0.00010028 -0.00033327  0.00038196 -0.00046911  0.00051452 -0.00089079
  0.00800297 -0.00413307  0.00201687 -0.00074651  0.00031670 -0.00105581  0.00119212 -0.00144494  0.00185113 -0.00356864
  0.02472806 -0.01294905  0.00632834 -0.00233516  0.00099099 -0.00329189  0.00379555 -0.00468606  0.00484977 -0.00795636
  0.07217900 -0.03862754  0.01901748 -0.00705837  0.00299555 -0.01000539  0.01125092 -0.01359179  0.01831293 -0.03674643
  0.18176902 -0.10144499  0.05030284 -0.01859917  0.00789864 -0.02625872  0.03051372 -0.03792713  0.03682920 -0.05689290
  0.34315771 -0.20219317  0.10211880 -0.03818228  0.01622078 -0.05442911  0.06068285 -0.07286282  0.10929293 -0.23487956
  0.37958340 -0.21533900  0.10598073 -0.03876938  0.01646336 -0.05410346  0.06588485 -0.08483096  0.03521120  0.03372415
  0.17029394  0.13006633 -0.10897301  0.04326688 -0.01877112  0.06404392 -0.08694077  0.11893391  0.01894771 -0.24091926
  0.01574880  0.59347597 -0.47483691  0.19727699 -0.08563380  0.30880895 -0.35703982  0.47115939 -1.06067749  3.25324636
  0.00091708  0.37090954 -0.17994594  0.05194636 -0.02028973  0.02982009 -0.04166818  0.00252941  1.16055508 -7.08188433
 -0.00062825  0.04168080  0.62538286 -0.33738096  0.15943139 -0.68958898  1.16306988 -1.98217536  1.06381604  8.12035535
  0.00026397  0.00287941  0.53768083 -0.36399095  0.15173227 -0.20055804 -0.72328716  2.87942145 -3.59700226 -6.40247230
 -0.00014260 -0.00078914  0.06679320  0.39100777 -0.24118508  1.32767768 -1.03213595 -1.53333182  4.37940878  3.91303450
  0.00006770  0.00039558  0.00271298  0.69719412 -0.40745198 -0.34092810  1.80129440 -0.54763030 -4.01929908 -2.19243068
 -0.00003412 -0.00021995 -0.00099992  0.16187224  0.20026312 -0.99542445 -0.89561170  2.07196538  3.40584215  1.33665560
  0.00001618  0.00010386  0.00052162  0.00892584  0.69948561  0.37291657 -0.73893279 -2.39386830 -2.33216725 -0.73413842
 -0.00000511 -0.00003286 -0.00017632 -0.00164599  0.27987828  0.46571896  1.04383348  1.31665927  0.96060271  0.26149481
  4
   -393.2860    -88.8647   -17.3685      -1.9467
*  d-type ANO's, max 9 functions can be used
   15   9
5750.61566 2394.64054 1029.86445 453.278464 206.955243
98.1209067 47.8827744 23.8841988 11.6234129 5.55150980
2.55815733 0.98045408 0.39218163 0.15687265 0.06274906
  0.00047193 -0.00023712  0.00005843 -0.00008524  0.00012182 -0.00014259  0.00012729 -0.00036184  0.00125332
  0.00147307 -0.00072902  0.00017260 -0.00023409  0.00029906 -0.00047467  0.00082763 -0.00062488 -0.00142515
  0.00775114 -0.00392506  0.00096786 -0.00140963  0.00200892 -0.00236401  0.00216037 -0.00595781  0.02044622
  0.03251837 -0.01641168  0.00394399 -0.00547991  0.00727865 -0.01044980  0.01560866 -0.01784954  0.00664425
  0.11149354 -0.05785028  0.01424739 -0.02054477  0.02884257 -0.03542907  0.03732787 -0.08471097  0.25159761
  0.26998532 -0.14020183  0.03384477 -0.04716333  0.06297182 -0.09020954  0.13297300 -0.14897572  0.04304597
  0.40605705 -0.20291815  0.05017060 -0.07444672  0.10991496 -0.12943676  0.10870897 -0.34168081  1.29733488
  0.30517079 -0.03740840  0.00059676  0.00370837 -0.01187866 -0.02535497  0.12413570  0.35217748 -3.81822882
  0.08177494  0.36978716 -0.10566827  0.15236209 -0.23477824  0.55070678 -1.17781213  1.45388253  4.61053002
  0.00343787  0.51300531 -0.15756825  0.26989983 -0.43498038  0.16462801  1.12575073 -3.06172892 -3.52725004
  0.00105252  0.23413922  0.04043243 -0.22594216  0.75906752 -1.26301071  0.17904224  2.87725281  1.97397188
 -0.00024008  0.02272133  0.37709233 -0.62650505  0.38555250  1.09489236 -1.36177352 -2.11545971 -0.99388224
  0.00014138 -0.00163058  0.45053198  0.01199568 -0.98039329  0.01580368  1.99023066  1.63884285  0.59779773
 -0.00006934  0.00079457  0.28763463  0.49123493  0.10339381 -1.06212903 -1.87979195 -1.07328204 -0.32664496
  0.00002305 -0.00024908  0.09260629  0.39318100  0.64763146  0.93767141  0.98609562  0.45129775  0.12218031
  3
    -68.9882    -10.0130     -0.3817
*  f-type ANO's, max 8 functions can be used
   11    8
320.271387 151.165034 72.9987553 35.4792334 17.5214558
8.49427995 4.00280181 1.80801499 0.74274557 0.29709822
0.11883929
  0.00214399 -0.00206999  0.00244851 -0.00275893  0.00405244 -0.00523175  0.00118595 -0.00465729
  0.00814238 -0.00773298  0.00953093 -0.01211311  0.01367781 -0.01664629  0.05017451 -0.07741501
  0.03655450 -0.03541537  0.04218015 -0.04801207  0.06814644 -0.08889265  0.04624547 -0.10931601
  0.10883850 -0.10543619  0.12972818 -0.16263425  0.19864457 -0.26330061  0.65436517 -1.43678050
  0.23790871 -0.22710901  0.26696617 -0.30976896  0.43187760 -0.42903756 -0.29953801  2.98732590
  0.34614148 -0.23271676  0.18444347 -0.03572983 -0.51176057  1.32953953 -1.08387537 -3.04883629
  0.34066306  0.00688577 -0.31894656  0.76369905 -0.60300648 -1.04369904  1.96679962  2.23417047
  0.22114817  0.38902719 -0.48492496 -0.21051198  1.27384664  0.03825873 -1.96108543 -1.35355803
  0.07541590  0.45714841  0.25283143 -0.73936057 -0.80708445  0.84069532  1.61288422  0.76554572
  0.00534004  0.21181148  0.53344597  0.50279219 -0.17882172 -1.28057758 -1.24541036 -0.44313490
  0.00109726  0.05776817  0.18619733  0.38698074  0.64728249  0.96330833  0.67652968  0.19631843
  1
     -1.8313
*  g-type ANO's, max 4 functions can be used
    4    4
6.603991 2.641596 1.056638 0.398231
  0.55786129 -0.66894732  0.73547233 -0.59895654
  0.41876855  0.17560917 -0.86104923  1.28917032
  0.26393857  0.53774986 -0.02399419 -1.44894104
  0.02776499  0.36664316  0.75917818  0.90827104
  0
*  h-type ANO's, max 2 functions can be used
    2   2
3.3020 1.3207
  0.64934252 -0.97118375
  0.49557759  1.05794443
  0
************************************************************************
/Re.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Re Rhenium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p   *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Re(6S,d5s2)   0.000  CASPT2  1/5                        *
*              Re(4P,d5s2)   0.000  CASPT2  1/5                        *
*              Re(6D,d6s1)   0.000  CASPT2  1/5                        *
*              Re+(7S,d5s1)  0.000  CASPT2  1/5                        *
*              Re(6S,d5s2)   0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(Re,6S)    4P     6D       IP     EA        *
* 6s5p3d1f         -16676.65392221   2.497  2.986   7.281  -4.262++    *
* 7s6p4d2f1g       -16677.41661820   2.408  2.412   7.450  -2.079      *
* 8s7p5d3f2g       -16677.74888557   2.242  2.007   7.594  -1.092      *
* 9s8p6d4f3g       -16677.83889022   2.203  1.939   7.689  -0.772      *
* 11s10p9d8f4g     -16677.88068207   2.193  1.923   7.720  -0.551      *
* Primitive        -16677.88243819   2.193  1.925   7.722     -	       *
* Expt:(J-averaged)                  1.603$ 1.759   7.834              *
* ++ With the small active space                                       *
* $ Large effects of SOC can be expected, but have not been studied.   *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using the lowest s2d5 and sd6 states we obtain (largest basis set):  *
*   6S, J=5/2  0.000	    Computed IP: not affected by SOC           *
*   6D, J=9/2  1.629(1.457) Computed EA: -0.08 eV to Re-, d6s2 5D, J=4 *
*   6D, J=7/2  1.873(1.762)					       *
*   6D, J=5/2  2.063(1.955)					       *
*   6D, J=3/2  2.198(2.024)					       *
*   6D, J=1/2  2.280(2.137)(Experimental values within parenthesis)    *
************************************************************************
Options
OrbitalEnergies
EndOptions
   75.00   5
*  s-type ANO's, max 11 functions can be used
   24    11
51455622.0 11324122.2 3090072.89 931506.238 305268.261
106911.172 39649.4168 15411.2521 6218.63598 2593.20886
1116.58912 493.094793 225.141404 106.849389 52.1834797
26.0477688 12.7519496 6.13114218 2.85479515 1.12469716
0.42799375 0.17119750 0.06847900 0.02739160
 0.00083928 -0.00031947  0.00015194 -0.00007490  0.00003095 -0.00000903  0.00001522 -0.00003348  0.00004691 -0.00003920   0.00008834
 0.00126409 -0.00048206  0.00022933 -0.00011306  0.00004672 -0.00001363  0.00002298 -0.00005047  0.00007085 -0.00005973   0.00013416
 0.00325441 -0.00124365  0.00059185 -0.00029180  0.00012060 -0.00003518  0.00005933 -0.00013054  0.00018268 -0.00015187   0.00034306
 0.00639659 -0.00245595  0.00116963 -0.00057681  0.00023835 -0.00006952  0.00011721 -0.00025720  0.00036172 -0.00030738   0.00068801
 0.01333275 -0.00515773  0.00245950 -0.00121309  0.00050154 -0.00014630  0.00024677 -0.00054407  0.00075881 -0.00062107   0.00141265
 0.02617977 -0.01025927  0.00490193 -0.00241963  0.00099971 -0.00029161  0.00049144 -0.00107483  0.00152063 -0.00132591   0.00293897
 0.05175843 -0.02073110  0.00994296 -0.00490982  0.00203159 -0.00059265  0.00100029 -0.00221738  0.00306376 -0.00239739   0.00555362
 0.10025321 -0.04166715  0.02010162 -0.00994893  0.00410962 -0.00119883  0.00201859 -0.00437929  0.00628621 -0.00581684   0.01264464
 0.18737202 -0.08327062  0.04065290 -0.02014927  0.00835482 -0.00243769  0.00412000 -0.00923797  0.01251442 -0.00882908   0.02132120
 0.30289994 -0.15189849  0.07572847 -0.03781414  0.01562173 -0.00455810  0.00765988 -0.01631131  0.02421799 -0.02531489   0.05319040
 0.33871474 -0.20644896  0.10703084 -0.05371956  0.02244519 -0.00655337  0.01113260 -0.02602751  0.03272836 -0.01319119   0.04151824
 0.16814503 -0.05839910  0.02466705 -0.01217501  0.00459479 -0.00133354  0.00202486 -0.00007301  0.01102515 -0.05006452   0.08037774
 0.01304276  0.42895771 -0.34432276  0.19438380 -0.08166441  0.02391877 -0.03977271  0.07549591 -0.13860516  0.23473566  -0.45694111
 0.00296866  0.57126922 -0.64229751  0.39072953 -0.17319883  0.05097822 -0.08788570  0.22604708 -0.23436031 -0.10567723  -0.01027436
-0.00238026  0.14922668  0.10825759 -0.09813739  0.05463891 -0.01642110  0.03105679 -0.13589223 -0.05223127  0.81641609  -1.36629017
 0.00164743  0.00603774  0.91777462 -1.09249814  0.53921167 -0.16216529  0.27101622 -0.47771331  1.32962856 -3.06669693   7.63906315
-0.00104539 -0.00141543  0.30458605 -0.17882112  0.10384419 -0.03166021  0.07660225 -0.56046091 -0.10058528  4.00725481 -14.34193348
 0.00059162  0.00085311  0.00457531  1.09633553 -0.95380995  0.31300822 -0.62431336  2.64800422 -4.38653442 -1.54894291  15.29475115
-0.00027848 -0.00052953  0.00300610  0.37207931 -0.36611510  0.13425422 -0.15354842 -1.81812007  6.82510542 -1.86236038 -10.79925679
 0.00011858  0.00024277 -0.00095556 -0.00268884  1.07108360 -0.53090996  1.28908532 -1.63602086 -5.47390687  4.05250555   6.38083712
-0.00006274 -0.00012824  0.00042175  0.00452429  0.40180528 -0.37225947 -0.23083302  3.67487981  2.84258600 -5.68121395  -4.53308366
 0.00003539  0.00007330 -0.00023567 -0.00235198 -0.04241381  0.50808915 -1.72305573 -2.48740986  0.06093783  6.51867769   3.41634634
-0.00001667 -0.00003441  0.00010684  0.00105855  0.01409594  0.70156781  0.78837676 -0.00543551 -1.76188275 -5.36243318  -2.13533284
 0.00000482  0.00001003 -0.00003167 -0.00031734 -0.00594831  0.11000701  0.65879536  0.75315270  1.20949498  2.33869064   0.78716387
  6
  -2642.8979  -463.8023   -109.7119    -24.1076     -3.6920     -0.2744
*  p-type ANO's, max 10 functions can be used
   21   10
12695250.7 2135159.95 470920.721 122636.516 36337.8008
12054.5546 4433.41941 1782.16407 768.696765 348.938857
164.701499 79.7525604 38.7270246 19.2127894 9.37964430
4.45717749 2.03767905 0.81507162 0.32602864 0.13041145
0.05216458
  0.00002976 -0.00001514  0.00000739 -0.00000278  0.00000135 -0.00000421  0.00000494 -0.00000508  0.00000625 -0.00001176
  0.00008792 -0.00004479  0.00002185 -0.00000823  0.00000398 -0.00001246  0.00001460 -0.00001498  0.00001873 -0.00003577
  0.00027028 -0.00013795  0.00006733 -0.00002533  0.00001226 -0.00003833  0.00004513 -0.00004642  0.00005621 -0.00010424
  0.00080431 -0.00041158  0.00020107 -0.00007575  0.00003668 -0.00011488  0.00013395 -0.00013721  0.00017658 -0.00034644
  0.00244648 -0.00125835  0.00061502 -0.00023126  0.00011193 -0.00034961  0.00041463 -0.00042782  0.00049589 -0.00087518
  0.00755528 -0.00391052  0.00191618 -0.00072317  0.00035037 -0.00109904  0.00127080 -0.00129720  0.00175798 -0.00363586
  0.02318770 -0.01216535  0.00597073 -0.00224445  0.00108620 -0.00338989  0.00406098 -0.00420938  0.00459777 -0.00747265
  0.06763898 -0.03622649  0.01790296 -0.00677675  0.00328572 -0.01033098  0.01185159 -0.01206421  0.01723228 -0.03763728
  0.17181912 -0.09585019  0.04771059 -0.01796451  0.00869712 -0.02715522  0.03293684 -0.03434174  0.03515525 -0.05177547
  0.33176572 -0.19511524  0.09883564 -0.03770387  0.01831576 -0.05790736  0.06539960 -0.06630091  0.10533131 -0.25170778
  0.38471870 -0.22314024  0.11123368 -0.04146980  0.02001884 -0.06169633  0.08044165 -0.08594051  0.04361081  0.05804302
  0.18843363  0.09104385 -0.08393299  0.03383185 -0.01663551  0.05287380 -0.08534529  0.09634057  0.03631174 -0.39109359
  0.02120822  0.57506441 -0.45874456  0.19503961 -0.09742701  0.33312294 -0.38478167  0.43407656 -1.02339962  3.63073295
  0.00067585  0.40549891 -0.23911352  0.07970166 -0.03612901  0.07751857 -0.15156033  0.12233644  0.92599566 -7.54720862
 -0.00048190  0.05465004  0.57850131 -0.31507031  0.17129008 -0.72436707  1.46645251 -2.09640157  1.44844079  8.45957063
  0.00019301  0.00304746  0.58175382 -0.40894951  0.20217485 -0.33420787 -1.02298321  3.05094998 -3.93365259 -6.55000435
 -0.00011321 -0.00067976  0.08869470  0.34689043 -0.26830050  1.50997432 -0.94374232 -1.88387489  4.51266577  3.90021195
  0.00005404  0.00034663  0.00227005  0.72066659 -0.47307569 -0.43215369  2.09342360 -0.04071186 -4.00497706 -2.10831714
 -0.00002676 -0.00020046 -0.00050358  0.18261014  0.25066646 -1.06862811 -1.57075142  1.62484040  3.42360881  1.26912469
  0.00001276  0.00009403  0.00029224  0.00868120  0.75585538  0.66339871 -0.04336085 -2.31780651 -2.45676895 -0.70176207
 -0.00000402 -0.00002983 -0.00010379 -0.00111053  0.18303522  0.27270699  0.75242290  1.47941031  1.08823251  0.25619997
  4
   -406.4495    -92.3834    -18.2874     -2.0893
*  d-type ANO's, max 9 functions can be used
   15   9
6218.63598 2593.20886 1116.58912 493.094793 225.141404
106.849389 52.1834797 26.0477688 12.7519496 6.13114218
2.85479515 1.12469716 0.42799375 0.14270152 0.05708060
  0.00044148 -0.00022333  0.00005869 -0.00008125  0.00012531 -0.00015353  0.00010514 -0.00033807  0.00130251
  0.00136261 -0.00068011  0.00017300 -0.00022834  0.00029591 -0.00050264  0.00080327 -0.00068403 -0.00170930
  0.00707418 -0.00360632  0.00094870 -0.00131249  0.00201946 -0.00248073  0.00173384 -0.00545628  0.02096727
  0.02972167 -0.01511245  0.00389250 -0.00521833  0.00718619 -0.01095547  0.01456273 -0.01795739  0.00296351
  0.10329160 -0.05391067  0.01417470 -0.01947396  0.02926866 -0.03773257  0.03228607 -0.07981566  0.25595411
  0.25617054 -0.13421234  0.03474801 -0.04672575  0.06481113 -0.09825844  0.12785567 -0.15798018  0.02989265
  0.40129388 -0.20377416  0.05372028 -0.07530246  0.11978994 -0.14801625  0.09494706 -0.32674835  1.37580209
  0.32121595 -0.06168812  0.00818410 -0.00879097 -0.00019554 -0.04779414  0.15581294  0.25664540 -3.94452684
  0.09421779  0.34183278 -0.10665532  0.15220458 -0.23832447  0.62559964 -1.18559276  1.62269908  4.72639356
  0.00501801  0.52027948 -0.17007107  0.26926637 -0.49138323  0.19217004  1.21975774 -3.19841504 -3.59455688
  0.00107365  0.25809948  0.01841728 -0.16919072  0.80061289 -1.45697485 -0.07893745  2.90833769  1.98318529
 -0.00021584  0.02801538  0.38712991 -0.67372982  0.37146085  1.42694794 -0.91893429 -1.93473063 -0.91217330
  0.00010545 -0.00149643  0.51690226  0.07738077 -1.04955878 -0.53444674  1.36665726  1.28043675  0.45153511
 -0.00004726  0.00069310  0.27729267  0.65296597  0.43027248 -0.49900413 -1.59394800 -0.89555538 -0.23841871
  0.00001796 -0.00026144  0.02264140  0.18552866  0.40844002  0.77532772  1.16226240  0.50709382  0.11226326
  3
    -71.8796    -10.6789     -0.4421
*  f-type ANO's, max 8 functions can be used
   11    8
348.938857 164.701499 79.7525604 38.7270246 19.2127894
9.37964430 4.45717749 2.03767905 0.85003742 0.34001497
0.13600599
  0.00197145 -0.00171719  0.00239638 -0.00253762  0.00381313 -0.00523634  0.00094315 -0.00210140
  0.00741854 -0.00628911  0.00908863 -0.01132395  0.01297599 -0.01479755  0.04890620 -0.08350137
  0.03425409 -0.02988803  0.04199967 -0.04531811  0.06578580 -0.08986365  0.04323592 -0.07105273
  0.10381377 -0.08998449  0.12985531 -0.15694676  0.19386536 -0.25175161  0.65289825 -1.53012603
  0.23102890 -0.20073335  0.27947899 -0.30850349  0.44087410 -0.47396291 -0.24080471  3.11173936
  0.34480556 -0.22114561  0.21590664 -0.07801429 -0.46039517  1.36323040 -1.19405306 -3.16654678
  0.34519678 -0.03072183 -0.28956823  0.77650319 -0.70828327 -1.03058641  2.07969770  2.31966770
  0.22365986  0.33853468 -0.54421996 -0.15604544  1.35764118 -0.00032164 -2.03724683 -1.40051159
  0.07446808  0.48768058  0.20388715 -0.79495037 -0.84070236  0.86112937  1.63342687  0.77785288
  0.00512805  0.25888757  0.54092573  0.53887310 -0.15549200 -1.28087274 -1.24086280 -0.44096399
  0.00092448  0.06177477  0.16520714  0.36424693  0.63664143  0.97913897  0.68537932  0.19700826
  1
     -2.2067
*  g-type ANO's, max 4 functions can be used
    4    4
7.245648 2.898259 1.1593034 0.448897
  0.55785476 -0.61912123  0.76021266 -0.62297352
  0.41300987  0.10235394 -0.84566855  1.31558388
  0.26955768  0.54469926 -0.10217409 -1.46985362
  0.03442505  0.40247119  0.75967202  0.92210140
  0
*  h-type ANO's, max 2 functions can be used
    2   2
3.6228 1.4491
  0.59643019 -1.00458972
  0.55147546  1.02995354
  0
************************************************************************
/Os.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Os Osmium atom                                                       *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (8/14).  CASPT2 Correlation of 5s, 5p      *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Os(5D,d6s2)   0.000  CASPT2  1/6                        *
*              Os(5F,d7s1)   0.000  CASPT2  1/6                        *
*              Os(3F,d7s1)   0.000  CASPT2  1/6                        *
*              Os+(6D,d6s1)  0.000  CASPT2  1/6                        *
*              Os-(4F,d7s2)  0.000  CASPT2  1/6                        *
*              Os(5D,d6s2)   0.010  CASPT2  1/6                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(Os,5D)    5F      3F      IP      EA       *
* 6s5p3d1f          -17237.63649901  1.413   1.145   8.228  -1.847++   *
* 7s6p4d2f1g        -17238.37449335  1.081   1.157   8.138  -0.042     *
* 8s7p5d3f2g        -17238.75876218  0.887   1.119   8.233  0.530      *
* 9s8p6d4f3g        -17238.86818469  0.869   1.128   8.285  0.687      *
* 11s10p9d8f4g      -17238.92068811  0.875   1.129   8.303  0.765      *
* Primitive         -17238.92282023  0.879   1.131   8.304  0.764      *
* Expt:(J-averaged)		     0.798   1.235   8.472 (1.1+-0.2)  *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using all s2d6, sd7, and d8 states we obtain (9s8p6d4f3g basis set): *
*   5D J=4     0.000	    Computed IP: 8.501 (expt. 8.438)	       *
*   5D J=2     0.419(0.340) Computed EA: 0.63 eV to Os-, d5s2 4F,J=9/2 *
*   5D J=3     0.518(0.516)					       *
*   5D J=1     0.737(0.715)					       *
*   5D J=0     0.772(0.755)					       *
*   5F J=5     0.841(0.638)(Experimental values within parenthesis)    *
************************************************************************
Options
OrbitalEnergies
EndOptions
   76.00   5
*  s-type ANO's, max 11 functions can be used
   24   11
51419338.8 11430256.2 3145931.74 954515.089 314355.910
110485.952 41076.1874 15989.1308 6455.27562 2691.43749
1158.29015 511.339790 233.388566 110.745512 54.1016831
27.0219367 13.2454100 6.38205046 2.98919528 1.20196302
0.46261516 0.18504606 0.07401843 0.02960736
 0.00089043 -0.00034051  0.00016224 -0.00008023  0.00003360 -0.00000950  0.00001182 -0.00002783  0.00003920 -0.00005252   0.00009686
 0.00131132 -0.00050241  0.00023944 -0.00011843  0.00004959 -0.00001402  0.00001745 -0.00004104  0.00005779 -0.00007782   0.00014398
 0.00337896 -0.00129725  0.00061849 -0.00030591  0.00012813 -0.00003623  0.00004508 -0.00010616  0.00014962 -0.00019979   0.00036788
 0.00657062 -0.00253462  0.00120931 -0.00059830  0.00025053 -0.00007085  0.00008814 -0.00020720  0.00029158 -0.00039454   0.00073187
 0.01364039 -0.00530154  0.00253275 -0.00125325  0.00052506 -0.00014849  0.00018472 -0.00043563  0.00061458 -0.00081326   0.00149021
 0.02659933 -0.01047320  0.00501347 -0.00248267  0.00103947 -0.00029394  0.00036571 -0.00085778  0.00120504 -0.00165613   0.00310089
 0.05230426 -0.02104845  0.01011410 -0.00501052  0.00210091 -0.00059423  0.00073919 -0.00174960  0.00247550 -0.00319328   0.00575880
 0.10068925 -0.04204186  0.02032053 -0.01008973  0.00422365 -0.00119436  0.00148612 -0.00346693  0.00484982 -0.00691941   0.01326720
 0.18725882 -0.08355977  0.04086943 -0.02032269  0.00853893 -0.00241596  0.00300509 -0.00716829  0.01020484 -0.01245363   0.02159009
 0.30178055 -0.15173175  0.07577081 -0.03795597  0.01589147 -0.00449394  0.00559318 -0.01288673  0.01785200 -0.02770202   0.05592729
 0.33798791 -0.20566421  0.10673207 -0.05373789  0.02274944 -0.00644415  0.00801333 -0.01967754  0.02863601 -0.02780316   0.03873506
 0.16922246 -0.05827968  0.02437991 -0.01201802  0.00459531 -0.00128020  0.00160718 -0.00148288 -0.00044122 -0.02992480   0.09281550
 0.01357661  0.42707724 -0.34368893  0.19474612 -0.08297539  0.02353112 -0.02934844  0.06278250 -0.08201374  0.19894122  -0.49796912
 0.00292160  0.57136816 -0.64249034  0.39235260 -0.17627075  0.05040752 -0.06275620  0.16526470 -0.25113145  0.10808100   0.07190467
-0.00235861  0.15024304  0.10678003 -0.09838882  0.05552799 -0.01642288  0.02003334 -0.08396219  0.14103804  0.41572320  -1.60990983
 0.00164494  0.00611216  0.91731332 -1.09631736  0.54979516 -0.16000674  0.20223834 -0.41104436  0.58137035 -2.29652042   8.20896166
-0.00105345 -0.00144175  0.30585991 -0.18053340  0.10611096 -0.03238430  0.04157053 -0.30506782  0.67950485  1.78110239 -15.15127715
 0.00060447  0.00088640  0.00470591  1.09890268 -0.97612711  0.31389351 -0.41428942  1.61079405 -3.80421713  2.79835308  16.02336584
-0.00029066 -0.00055749  0.00300425  0.37179154 -0.37146385  0.12876256 -0.16796111 -0.54138787  4.21297444 -6.70165458 -11.18814325
 0.00012572  0.00025931 -0.00097083 -0.00205602  1.07807172 -0.51610837  0.88241812 -2.09510907 -1.06374492  7.49446360   6.29415826
-0.00006536 -0.00013506  0.00041819  0.00449608  0.40442276 -0.34944431  0.07570762  2.40350203 -2.60389528 -7.13708551  -3.95215943
 0.00003619  0.00007563 -0.00022751 -0.00219470 -0.03750393  0.44979728 -1.13427654  0.28903413  4.72734552  5.89437677   2.53410746
-0.00001693 -0.00003557  0.00010474  0.00099586  0.01404360  0.64665972 -0.44514267 -2.31740402 -4.13067642 -3.61942394  -1.32355655
 0.00000488  0.00001025 -0.00003019 -0.00029513 -0.00597315  0.21122561  1.35331455  1.47621746  1.69013293  1.23313536   0.40973935
  6
  -2723.7818  -480.0615   -114.1080    -25.3353     -3.9674     -0.2869
*  p-type ANO's, max 10 functions can be used
   21   10
13446642.0 2291946.77 509062.807 133056.073 39463.6335
13072.5950 4793.24810 1920.31599 825.964594 374.288348
176.548293 85.5744811 41.5203021 20.6532375 10.1256910
4.83827885 2.22975212 0.89190085 0.35676034 0.14270414
0.05708165
  0.00003028 -0.00001545  0.00000757 -0.00000290  0.00000131 -0.00000394  0.00000490 -0.00000540  0.00000683 -0.00001240
  0.00008793 -0.00004491  0.00002201 -0.00000843  0.00000382 -0.00001146  0.00001423 -0.00001564  0.00002006 -0.00003723
  0.00026815 -0.00013721  0.00006726 -0.00002574  0.00001166 -0.00003495  0.00004358 -0.00004823  0.00006009 -0.00010680
  0.00078937 -0.00040495  0.00019868 -0.00007614  0.00003452 -0.00010372  0.00012839 -0.00014024  0.00018445 -0.00035571
  0.00237657 -0.00122540  0.00060154 -0.00023003  0.00010423 -0.00031181  0.00039099 -0.00043692  0.00052394 -0.00086835
  0.00727366 -0.00377356  0.00185692 -0.00071292  0.00032336 -0.00097425  0.00119819 -0.00129327  0.00178322 -0.00369826
  0.02218381 -0.01166299  0.00574912 -0.00219742  0.00099553 -0.00297247  0.00375756 -0.00425519  0.00484411 -0.00713873
  0.06460680 -0.03464997  0.01719242 -0.00662135  0.00300544 -0.00908528  0.01110513 -0.01184309  0.01716805 -0.03834695
  0.16502109 -0.09209647  0.04602871 -0.01761825  0.00798420 -0.02381909  0.03041962 -0.03497704  0.03766477 -0.04796524
  0.32359446 -0.19018057  0.09666238 -0.03752653  0.01706522 -0.05196842  0.06279717 -0.06544332  0.10490239 -0.26430506
  0.38754404 -0.22758982  0.11446680 -0.04340780  0.01962191 -0.05739237  0.07739986 -0.09662631  0.06410623  0.07784640
  0.20131632  0.06534153 -0.06775246  0.02772691 -0.01275283  0.03700849 -0.06368388  0.09904935  0.02037572 -0.50210825
  0.02555487  0.56018848 -0.44689962  0.19382106 -0.09048705  0.29915691 -0.36935843  0.39357892 -0.97434799  3.89842949
  0.00049133  0.42813069 -0.27594324  0.09795370 -0.04276148  0.09445686 -0.17178836  0.29169368  0.62929574 -7.86404446
 -0.00035412  0.06463463  0.54545067 -0.30109241  0.15234874 -0.59833381  1.24722789 -2.22909048  2.07000905  8.67228862
  0.00013021  0.00319839  0.60865670 -0.43956959  0.20806172 -0.44837917 -0.47227601  2.78258092 -4.61510193 -6.61678926
 -0.00008653 -0.00058880  0.10391898  0.32427848 -0.23181600  1.36284683 -1.41327066 -1.18102285  4.91048523  3.85219366
  0.00004233  0.00030358  0.00214339  0.73400042 -0.47365081 -0.13140990  2.01330280 -0.89119111 -4.06129774 -2.01084126
 -0.00002048 -0.00018338 -0.00020301  0.19161135  0.21250372 -1.17417682 -0.97778122  2.30486835  3.26458166  1.17833288
  0.00000987  0.00008525  0.00015925  0.00992210  0.70647208  0.45081277 -0.65714303 -2.56328422 -2.19752590 -0.63442740
 -0.00000311 -0.00002708 -0.00006274 -0.00116587  0.26974153  0.46220505  0.97929152  1.41186636  0.90864682  0.22476031
  4
   -419.8863    -96.0057    -19.2520     -2.2942
*  d-type ANO's, max 9 functions can be used
   15   9
6455.27562 2691.43749 1158.29015 511.339790 233.388566
110.745512 54.1016831 27.0219367 13.2454100 6.38205046
2.98919528 1.20196302 0.48078521 0.19231408 0.07692563
  0.00044413 -0.00022631  0.00006169 -0.00007852  0.00012273 -0.00015230  0.00013318 -0.00036602  0.00125915
  0.00136133 -0.00068484  0.00018111 -0.00022094  0.00030176 -0.00045173  0.00082747 -0.00064607 -0.00144592
  0.00704870 -0.00361996  0.00098799 -0.00125699  0.00196144 -0.00243616  0.00215484 -0.00585838  0.02022051
  0.02956244 -0.01514794  0.00405363 -0.00501420  0.00717301 -0.01008633  0.01545228 -0.01787606  0.00580490
  0.10284071 -0.05407865  0.01475852 -0.01866491  0.02858753 -0.03649840  0.03788116 -0.08467965  0.24968622
  0.25554158 -0.13493787  0.03630059 -0.04503143  0.06483349 -0.09100155  0.13674219 -0.15815365  0.05567298
  0.40115931 -0.20527795  0.05614004 -0.07220355  0.11607983 -0.14620849  0.12222262 -0.35168111  1.31614478
  0.32172880 -0.06247412  0.00856628 -0.00842257  0.00219518 -0.02775930  0.13780216  0.34411692 -3.91375235
  0.09479089  0.34332080 -0.11210878  0.14809036 -0.24408931  0.53829928 -1.22803443  1.53358839  4.81043317
  0.00505620  0.52159609 -0.17764556  0.25176838 -0.45049730  0.27252161  1.14609728 -3.24906423 -3.78464237
  0.00109310  0.25423444  0.02331056 -0.15224044  0.71694091 -1.39852600  0.24579312  3.13729371  2.19789586
 -0.00026171  0.02747316  0.39407688 -0.62715901  0.46143674  1.10725275 -1.45976994 -2.28241310 -1.11126142
  0.00013724 -0.00131766  0.46307364 -0.02339567 -0.96944671  0.09479283  2.02535585  1.68113440  0.63442899
 -0.00007112  0.00082739  0.26642353  0.51643030  0.01903197 -1.10336436 -1.86271392 -1.08850899 -0.34244649
  0.00002230 -0.00021694  0.08683920  0.41275700  0.68013244  0.93481708  0.96005127  0.45660889  0.12786460
  3
    -74.8565    -11.3843     -0.4604
*  f-type ANO's, max 8 functions can be used
   11    8
374.288348 176.548293 85.5744811 41.5203021 20.6532375
10.1256910 4.83827885 2.22975212 0.93771572 0.37508629
0.15003452
  0.00186873 -0.00142308  0.00232858 -0.00233570  0.00324433 -0.00512698  0.00194174 -0.00008396
  0.00700875 -0.00515361  0.00860416 -0.01049281  0.01241693 -0.01168890  0.04535895  0.09056430
  0.03299142 -0.02513182  0.04135038 -0.04257894  0.05793306 -0.08760213  0.05828114  0.04102470
  0.10126980 -0.07623160  0.12758704 -0.14913320  0.18344214 -0.21341528  0.62849554  1.60709170
  0.22795962 -0.17413756  0.28448734 -0.29788643  0.40217699 -0.51651248 -0.06878046 -3.20595646
  0.34547474 -0.20292989  0.23513316 -0.11554555 -0.30284041  1.20780945 -1.49662977  3.23452713
  0.34816230 -0.05486839 -0.24660201  0.73405025 -0.85486161 -0.61132712  2.33477987 -2.34292541
  0.22250725  0.28692584 -0.58000340 -0.03089156  1.31580943 -0.49056700 -2.12759805  1.38484934
  0.07107816  0.49964234  0.11745828 -0.84861734 -0.61191812  1.21039577  1.55934608 -0.73734629
  0.00458001  0.31031464  0.53513037  0.46390925 -0.40815403 -1.41750456 -1.07206710  0.39410939
  0.00093437  0.08159989  0.18633883  0.42626954  0.75072642  0.96432090  0.54375964 -0.16628247
  1
     -2.6191
*  g-type ANO's, max 4 functions can be used
    4    4
7.883159 3.153264 1.261305 0.486739
  0.54513603 -0.54806471  0.77408788 -0.68080391
  0.40174831 -0.01521780 -0.75710876  1.37472800
  0.29073748  0.51505270 -0.27665085 -1.45026208
  0.06344075  0.48995346  0.77048889  0.86355050
  0
*  h-type ANO's, max 2 functions can be used
    2   2
3.9415 1.5766
  0.51796987 -1.04721337
  0.62851692  0.98484268
  0
************************************************************************
/Ir.ano-rcc.Roos.24s21p15d11f4g2h.11s10p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Ir Iridium atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (8/14).  CASPT2 Correlation of 5s, 5p      *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Ir(4F,d7s2)   0.000  CASPT2  1/5                        *
*              Ir(4F',d8s1)  0.000  CASPT2  1/5                        *
*              Ir+(5F,d7s1)  0.000  CASPT2  1/5                        *
*              Ir-(3F,d8s2)  0.000  CASPT2  1/5                        *
*              Ir(4F,d7s2)   0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(Ir,4F)    4F(s1d8)   IP	 EA	       *
* 6s5p3d1f        -17810.69535322     0.851	8.768 -1.052++         *
* 7s6p4d2f1g      -17811.03038515     0.138	8.833  1.314	       *
* 8s7p5d3f2g      -17811.11951928     0.146	8.829  1.594	       *
* 9s8p6d4f3g      -17811.14057278     0.162	8.828  1.657	       *
* 11s10p9d8f4g    -17811.14943130     0.167	8.835  1.677	       *
* Primitive       -17811.14985279     0.168	8.835  1.677	       *
* Expt:(J-averaged)		      0.137     8.926  1.564(not Jav)  *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using the s2d7, sd8, and d9 states we obtain (largest basis set):    *
* 4F J=9/2  0.000(0.000)                        	               *
* 4F'J=9/2  0.448(0.351)  Computed IP: Not computed		       *
* 2P J=3/2  0.584(0.505)  Computed EA: Not computed		       *
* 2D J=5/2  0.799(0.717)	   				       *
* 4F J=7/2  0.844(0.784)	   				       *
* 4F'J=7/2  0.917(0.881)	   				       *
* 4F'J=5/2  1.312(1.224)	   				       *
* 4F J=3/2  1.379(1.311)	   				       *
* 4F'J=3/2  1.539(1.466)	   				       *
* 4F J=5/2  1.603(1.514)	   				       *
* 2P J=1/2  1.655(1.550)	   				       *
* 4P J=5/2  1.656(1.605)	   				       *
* 2F J=7/2  1.712(1.622) (Experimental values within parenthesis)      *
* Orbital energies from d8s1                                           *
************************************************************************
Options
OrbitalEnergies
EndOptions
   77.00   5
*  s-type ANO's, max 11 functions can be used
   24   11
51880683.0 11624292.8 3221164.96 982303.716 324727.093
114426.315 42611.1833 16599.7777 6702.00916 2792.83983
1201.01073 529.911917 241.739109 114.670383 56.0256996
27.9955045 13.7356572 6.63048398 3.12127743 1.27896783
0.49712128 0.19884851 0.07953940 0.03181576
 0.00093880 -0.00036068  0.00017215 -0.00008543  0.00003618 -0.00001029  0.00001216 -0.00002670  0.00003372 -0.00005376   0.00010792
 0.00135649 -0.00052215  0.00024930 -0.00012372  0.00005239 -0.00001490  0.00001761 -0.00003864  0.00004867 -0.00007761   0.00015905
 0.00349749 -0.00134903  0.00064432 -0.00031977  0.00013544 -0.00003853  0.00004553 -0.00010001  0.00012653 -0.00020163   0.00039956
 0.00673715 -0.00261110  0.00124803 -0.00061955  0.00026236 -0.00007463  0.00008821 -0.00019338  0.00024294 -0.00038762   0.00080949
 0.01393530 -0.00544166  0.00260435 -0.00129306  0.00054785 -0.00015585  0.00018417 -0.00040508  0.00051494 -0.00081998   0.00156615
 0.02700473 -0.01068326  0.00512324 -0.00254565  0.00107788 -0.00030660  0.00036242 -0.00079281  0.00098781 -0.00157842   0.00349736
 0.05283754 -0.02136292  0.01028381 -0.00511201  0.00216763 -0.00061675  0.00072868 -0.00160855  0.00207200 -0.00329343   0.00565317
 0.10113358 -0.04242141  0.02054119 -0.01023398  0.00433256 -0.00123230  0.00145717 -0.00317058  0.00387003 -0.00620642   0.01572143
 0.18719876 -0.08387160  0.04109501 -0.02050508  0.00871258 -0.00247991  0.00292890 -0.00651643  0.00862838 -0.01366887   0.01810674
 0.30076618 -0.15161474  0.07583295 -0.03811486  0.01613943 -0.00459030  0.00543213 -0.01167387  0.01355649 -0.02194960   0.07294695
 0.33730075 -0.20491066  0.10644128 -0.05376877  0.02301719 -0.00656077  0.00773773 -0.01773062  0.02583606 -0.04047781   0.00116203
 0.17021361 -0.05795862  0.02396120 -0.01179218  0.00455209 -0.00126873  0.00154963 -0.00130136 -0.00817096  0.01088267   0.20821392
 0.01407737  0.42566028 -0.34346232  0.19538369 -0.08424296  0.02401869 -0.02857803  0.05715263 -0.04546735  0.08176551  -0.83219101
 0.00287687  0.57129753 -0.64261953  0.39404314 -0.17908566  0.05157397 -0.06077733  0.15022010 -0.26580654  0.41873718   0.78496261
-0.00233763  0.15087107  0.10675784 -0.09982938  0.05695818 -0.01706926  0.01949667 -0.08243465  0.28813795 -0.46119065  -2.87648198
 0.00164193  0.00617333  0.91694223 -1.10113189  0.55984069 -0.16379833  0.19808324 -0.36948942  0.12336811 -0.32774186   9.88941998
-0.00106043 -0.00147823  0.30611903 -0.17928505  0.10666118 -0.03328500  0.03408337 -0.21893761  0.98565051 -1.43677562 -16.51633010
 0.00061633  0.00092196  0.00481003  1.10287605 -0.99955753  0.32537941 -0.39047997  1.23229184 -3.23724097  6.57699071  16.38928433
-0.00030238 -0.00058907  0.00299520  0.36935967 -0.37104540  0.12728687 -0.18468056 -0.03692624  2.83595038 -9.66603386 -10.71890260
 0.00013275  0.00028044 -0.00102415 -0.00191427  1.08515059 -0.51971469  0.86249924 -2.41879444  0.62795752  8.86528317   5.48401669
-0.00006783 -0.00014124  0.00039273  0.00429358  0.40365257 -0.34557383  0.08582988  2.36876741 -4.21692593 -7.19171763  -3.04952560
 0.00003694  0.00007836 -0.00021769 -0.00202344 -0.03264562  0.43208573 -1.02069030  0.58453714  5.83209634  5.28817449   1.77628134
-0.00001718 -0.00003651  0.00009804  0.00092160  0.01541562  0.63438441 -0.63469124 -2.54645206 -4.59947019 -3.00992304  -0.87169177
 0.00000494  0.00001055 -0.00002874 -0.00026791 -0.00506561  0.23754225  1.44103287  1.52421447  1.77552894  0.97720356   0.25992250
  6
 -2806.1428   -496.5910   -118.5024    -26.4766     -4.1242     -0.2917
*  p-type ANO's, max 10 functions can be used
   21   10
14238507.0 2455060.95 548575.909 143820.362 42683.9203
14117.3866 5160.50275 2060.39111 883.637027 399.656379
188.328184 91.3135305 44.2713926 22.0667793 10.8547884
5.21016262 2.41732715 0.96693086 0.38677234 0.15470893
0.06188357
  0.00003082 -0.00001576  0.00000776 -0.00000301  0.00000133 -0.00000287  0.00000359 -0.00000419  0.00000895 -0.00001797
  0.00008815 -0.00004513  0.00002221 -0.00000864  0.00000381 -0.00000824  0.00001032 -0.00001190  0.00002516 -0.00005360
  0.00026687 -0.00013690  0.00006739 -0.00002619  0.00001155 -0.00002486  0.00003109 -0.00003668  0.00007934 -0.00015011
  0.00077786 -0.00040002  0.00019711 -0.00007673  0.00003386 -0.00007356  0.00009217 -0.00010419  0.00021604 -0.00050959
  0.00231987 -0.00119906  0.00059117 -0.00022961  0.00010115 -0.00021638  0.00027039 -0.00032874  0.00073190 -0.00117994
  0.00704052 -0.00366116  0.00180925 -0.00070569  0.00031169 -0.00068289  0.00085721 -0.00093254  0.00185580 -0.00527059
  0.02134450 -0.01124535  0.00556736 -0.00216109  0.00095119 -0.00201711  0.00251826 -0.00319177  0.00738090 -0.00945553
  0.06204592 -0.03332714  0.01660275 -0.00649696  0.00287335 -0.00635404  0.00799674 -0.00835229  0.01589360 -0.05500977
  0.15919261 -0.08889979  0.04461333 -0.01733947  0.00762756 -0.01603350  0.02003830 -0.02662275  0.06423397 -0.06605509
  0.31631961 -0.18584096  0.09478549 -0.03739479  0.01658625 -0.03734876  0.04722428 -0.04537511  0.07742684 -0.38097547
  0.38947601 -0.23082397  0.11697860 -0.04506868  0.01968774 -0.03858888  0.04745761 -0.08202783  0.23027664  0.15651002
  0.21268244  0.04372462 -0.05422475  0.02252335 -0.00972216  0.01280748 -0.01813706  0.09563009 -0.39163276 -0.32068513
  0.02973598  0.54581270 -0.43588443  0.19252962 -0.08766794  0.21872265 -0.28977202  0.18995803 -0.10285621  3.62214118
  0.00033246  0.44703499 -0.30584890  0.11346250 -0.04724882  0.04287376 -0.01951094  0.33159233 -1.22448561 -7.47328105
 -0.00022819  0.07407156  0.51590307 -0.28882295  0.13281152 -0.22441041  0.33303672 -1.18680310  4.66080458  7.94698386
  0.00006748  0.00336450  0.63022232 -0.46581862  0.23297292 -0.70738352  0.91343826  0.34764112 -6.53617038 -5.65038693
 -0.00005964 -0.00049941  0.11746034  0.30677927 -0.21264255  1.12857785 -2.31010413  1.63334037  5.26040565  2.98306107
  0.00003082  0.00025976  0.00214659  0.74498566 -0.51725771  0.33786389  1.91591093 -3.02622283 -3.29741607 -1.37230957
 -0.00001444 -0.00016574  0.00001960  0.19752258  0.23486815 -1.48924349 -0.23895603  3.52046420  2.14226679  0.72524013
  0.00000708  0.00007635  0.00005804  0.01095339  0.70172766  0.47695350 -1.31701669 -2.97184251 -1.24278542 -0.36133263
 -0.00000222 -0.00002430 -0.00003082 -0.00086553  0.26635694  0.55312310  1.21371328  1.42647684  0.46699634  0.12142285
  4
   -433.4585    -99.5964    -20.1289     -2.3805
*  d-type ANO's, max 8 functions can be used
   15   8
6702.00916 2792.83983 1201.01073 529.911917 241.739109
114.670383 56.0256996 27.9955045 13.7356572 6.63048398
3.12127743 1.27896783 0.51158913 0.20463485 0.08185394
  0.00044640 -0.00022914  0.00006498 -0.00006925  0.00009405 -0.00014633  0.00017819 -0.00008217
  0.00136034 -0.00068978  0.00019047 -0.00019492  0.00018905 -0.00011470  0.00043167 -0.00242305
  0.00702571 -0.00363498  0.00103229 -0.00109998  0.00149080 -0.00231107  0.00282740 -0.00144316
  0.02942259 -0.01519361  0.00424070 -0.00439912  0.00482911 -0.00480362  0.01034066 -0.03892411
  0.10246395 -0.05428709  0.01542528 -0.01635052  0.02123906 -0.03073845  0.04128785 -0.04904702
  0.25508433 -0.13575969  0.03809562 -0.03958163  0.04385912 -0.04499091  0.09492696 -0.34611502
  0.40114938 -0.20683956  0.05884116 -0.06283141  0.08745291 -0.14042653  0.16092032  0.01901079
  0.32209122 -0.06296078  0.00900332 -0.00670015 -0.01436626  0.08569124 -0.05667921 -0.38895333
  0.09516762  0.34551795 -0.11867967  0.12616733 -0.11509180  0.03952771 -0.38276762  2.58391175
  0.00509275  0.52290331 -0.18554354  0.20890262 -0.37977387  0.79156236 -0.55479863 -3.90800187
  0.00111085  0.24987878  0.02764403 -0.06522361  0.35963522 -1.35045510  2.05309333  3.02717428
 -0.00028035  0.02651205  0.40875038 -0.64215652  0.77399319  0.37294129 -2.51023390 -1.72332535
  0.00013523 -0.00077326  0.46480010 -0.04643809 -0.98903913  1.02512926  2.27865750  1.02623430
 -0.00007369  0.00072384  0.25316394  0.54641438 -0.18855879 -1.68025264 -1.66416399 -0.57854995
  0.00002211 -0.00014458  0.07671864  0.42129749  0.82608121  1.08732636  0.75032113  0.22252078
  3
    -77.7787    -11.9850     -0.3820
*  f-type ANO's, max 6 functions can be used
   11    6
399.656379 188.328184 91.3135305 44.2713926 22.0667793
10.8547884 5.21016262 2.41732715 1.02367881 0.40947152
0.16378861
  0.00178354 -0.00062343  0.00089604 -0.00091352  0.00077779 -0.00596624
  0.00668274 -0.00213974  0.00155136 -0.00082396 -0.00645287  0.02058396
  0.03197971 -0.01106103  0.01491598 -0.01455085  0.00899721 -0.08761589
  0.09927870 -0.03259157  0.02967482 -0.02136610 -0.06036947  0.15322289
  0.22571797 -0.08006241  0.11172992 -0.12175913  0.00308160 -0.28986844
  0.34647552 -0.11732200  0.11632912 -0.12290033 -0.43583791  1.78464648
  0.35072898 -0.12542221  0.25528922 -0.36407093  0.18432346 -2.96318719
  0.22073396  0.08571371 -0.47213743  1.21695592  0.99915679  2.36199499
  0.06766229  0.52126783 -0.58703211 -0.70297874 -1.65812094 -1.38008634
  0.00395018  0.46012016  0.61746169 -0.44888598  1.63676591  0.77132387
  0.00086637  0.12712951  0.39451089  0.85597229 -1.01061752 -0.33525494
  1
     -2.9200
*  g-type ANO's, max 4 functions can be used
    4    4
3.204732 1.281893 0.512757 0.205103
  0.08732649 -0.31677689  0.79173566 -0.96357804
  0.60855701 -0.65749275 -0.39315325  1.30084481
  0.42876083  0.75383223 -0.47470723 -1.29304352
  0.09274020  0.29634700  0.88290818  0.88732985
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.6023 0.6409
  0.64157851 -0.97636179
  0.50398455  1.05399473
  0
************************************************************************
/Pt.ano-rcc.Roos.24s21p15d11f4g2h.11s10p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Pt Platinum atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (10/14).  CASPT2 Correlation of 5s, 5p     *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2p even tempered extension, factor 0.4 (delete 2 add 3)   *
*            1d even tempered extension, factor 0.4 (delete 2 add 3)   *
*            2f with tempered extension, factor 0.4 (delete 0 add 2)   *
*            4g with exponents optimized, CASPT2                       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Pt(3D,d9s1)   0.000  CASPT2  1/5                        *
*              Pt(3F,d8s2)   0.000  CASPT2  1/5                        *
*              Pt+(2D,d9s0)  0.000  CASPT2  1/5                        *
*              Pt-(2S,d9s2)  0.000  CASPT2  1/5                        *
*              Pt(3D,d9s1)   0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p8d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(Pt,4F)    3F       IP      EA              *
* 6s5p3d1f        -18395.96227702    0.383   8.034   0.429++	       *
* 7s6p4d2f1g      -18396.36752971    0.547   8.910   1.674	       *
* 8s7p5d3f2g      -18396.45934904    0.510   9.042   1.989	       *
* 9s8p6d4f3g      -18396.48280223    0.484   9.009   2.042	       *
* 11s10p9d8f4g    -18396.49258347    0.475   9.016   2.069	       *
* Primitive       -18396.49303766    0.475   9.016   2.069	       *
* Expt:(J-averaged)		     0.397   8.854   2.128(not Jav)    *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* using all s2d8, sd9, and d10 states we obtain (largest basis set):   *
*   3D J=3  0.000(0.000)                        	               *
*   1D J=2  0.045(0.096) Computed EA: 2.06 eV to Pt-, d9s2 2S,J=1/2    *
*   3F J=4  0.062(0.102) (expt. 2.13 eV)			       *
*   3D J=2  0.756(0.814)					       *
*   1S J=0  0.902(0.761)					       *
*   3F J=3  1.231(1.254)(Experimental values within parenthesis)       *
*   3D J=1  1.265(1.256) 					       *
*   3P J=2  1.712(  -  ) 					       *
*   3F J=2  1.921(1.922) 					       *
*   3P J=0  2.089(2.106) 					       *
*   3P J=1  2.296(2.302) 					       *
*   1G J=4  2.805(2.724) 					       *
*   1D J=2  3.303(3.303) 					       *
*   1S J=0  6.015(  -  ) 					       *
* Orbital energies from d9s1                                           *
************************************************************************
Options
OrbitalEnergies
EndOptions
   78.00   5
*  s-type ANO's, max 11 functions can be used
   24   11
51707796.4 11595526.1 3214697.03 980266.191 323904.526
114043.190 42420.4317 16500.0153 6647.77074 2763.10493
1184.71724 520.197401 237.059995 112.270307 54.8237312
27.3965498 13.3877970 6.43928898 3.01870437 1.26193312
0.48374695 0.19349878 0.07739951 0.03095980
  0.00099825 -0.00038532  0.00018423 -0.00009172  0.00003920 -0.00001092  0.00001459 -0.00002766  0.00003749 -0.00005300   0.00010752
  0.00143397 -0.00055460  0.00026525 -0.00013207  0.00005644 -0.00001572  0.00002100 -0.00003979  0.00005378 -0.00007624   0.00015737
  0.00369295 -0.00143127  0.00068479 -0.00034097  0.00014576 -0.00004058  0.00005424 -0.00010292  0.00013969 -0.00019718   0.00039559
  0.00708712 -0.00276018  0.00132161 -0.00065822  0.00028131 -0.00007832  0.00010466 -0.00019814  0.00026719 -0.00037969   0.00079637
  0.01462803 -0.00574135  0.00275272 -0.00137126  0.00058638 -0.00016327  0.00021824 -0.00041476  0.00056547 -0.00079465   0.00154512
  0.02826126 -0.01124024  0.00540038 -0.00269211  0.00115038 -0.00032028  0.00042793 -0.00080795  0.00108116 -0.00154862   0.00341537
  0.05513207 -0.02242492  0.01081626 -0.00539497  0.00230912 -0.00064305  0.00085978 -0.00164124  0.00226529 -0.00314558   0.00558100
  0.10510949 -0.04438706  0.02153940 -0.01076652  0.00459946 -0.00128048  0.00171027 -0.00320787  0.00421062 -0.00615089   0.01519570
  0.19336662 -0.08739590  0.04292914 -0.02149827  0.00922257 -0.00256930  0.00343753 -0.00662448  0.00938254 -0.01271369   0.01800017
  0.30672059 -0.15629561  0.07842135 -0.03955051  0.01689545 -0.00470361  0.00627686 -0.01159062  0.01450033 -0.02225416   0.06923656
  0.33408519 -0.20482347  0.10672501 -0.05413612  0.02342279 -0.00653459  0.00876624 -0.01753457  0.02726714 -0.03381865   0.00155303
  0.15797701 -0.03480003  0.00924820 -0.00388844  0.00106188 -0.00026720  0.00026714  0.00209879 -0.01291787  0.00455108   0.18488330
  0.01009600  0.46085772 -0.37967523  0.21751260 -0.09465546  0.02643037 -0.03514886  0.05959556 -0.05332082  0.11736556  -0.80575313
  0.00320658  0.55113724 -0.63370120  0.39394748 -0.18201578  0.05133658 -0.06955864  0.15247212 -0.28582091  0.31252956   0.75338285
 -0.00255695  0.12477401  0.20663376 -0.18636737  0.10186416 -0.02951439  0.04152813 -0.12820323  0.36798616 -0.31909124  -2.57797612
  0.00176638  0.00564503  0.90838190 -1.12967182  0.58179768 -0.16697405  0.22332400 -0.33632876  0.09822207 -0.69196839   9.22343712
 -0.00112166 -0.00216350  0.25226671 -0.01641381  0.01255729 -0.00475670  0.01019978 -0.20145465  1.00718893 -0.42512312 -15.97577391
  0.00065150  0.00129195  0.00395953  1.10988872 -1.07707003  0.34725232 -0.49728915  1.39145755 -3.72967620  5.10168043  16.42737962
 -0.00032508 -0.00076480  0.00142338  0.28787310 -0.20499328  0.06403364 -0.08669426 -0.45889756  4.00632475 -8.74271763 -11.24532938
  0.00014422  0.00036131 -0.00037828 -0.00172063  1.10802115 -0.53625301  1.02123719 -2.05869221 -0.76271944  8.70724661   5.99027290
 -0.00007156 -0.00017817  0.00006140  0.00260732  0.32825878 -0.26622321 -0.22997084  2.42456237 -3.08606943 -7.47340951  -3.36526586
  0.00003925  0.00009888 -0.00003210 -0.00103968 -0.02617671  0.43535867 -0.89618780  0.26040226  5.15429581  5.86549468   2.04181881
 -0.00001829 -0.00004626  0.00001311  0.00045187  0.01239147  0.58572740 -0.54227291 -2.39585721 -4.31810559 -3.47445570  -1.02993317
  0.00000527  0.00001333 -0.00000357 -0.00012931 -0.00339916  0.26065418  1.36105885  1.54612946  1.70145934  1.14858324   0.31153868
  6
  -2890.2278   -513.6286   -123.1262    -27.7662     -4.3979     -0.2898
*  p-type ANO's, max 10 functions can be used
   21   10
14912173.0 2598160.20 583711.680 153454.638 45572.8142
15053.5125 5488.03841 2184.41878 934.244968 421.683637
198.435132 96.1668581 46.5882772 23.2397165 11.4518900
5.51360842 2.56923213 1.08941356 0.43576542 0.17430616
0.06972246
  0.00003163 -0.00001622  0.00000801 -0.00000315  0.00000149 -0.00000297  0.00000373 -0.00000454  0.00000942 -0.00001876
  0.00008922 -0.00004579  0.00002263 -0.00000891  0.00000422 -0.00000843  0.00001058 -0.00001275  0.00002611 -0.00005519
  0.00026848 -0.00013806  0.00006826 -0.00002686  0.00001271 -0.00002528  0.00003166 -0.00003896  0.00008176 -0.00015375
  0.00077589 -0.00039999  0.00019794 -0.00007798  0.00003693 -0.00007409  0.00009314 -0.00011032  0.00022118 -0.00051632
  0.00229529 -0.00118923  0.00058889 -0.00023170  0.00010950 -0.00021657  0.00027068 -0.00034221  0.00074093 -0.00119124
  0.00691474 -0.00360436  0.00178884 -0.00070569  0.00033460 -0.00067654  0.00085351 -0.00097688  0.00187328 -0.00525381
  0.02084949 -0.01100921  0.00547431 -0.00215386  0.00101684 -0.00199472  0.00248593 -0.00326558  0.00737450 -0.00942407
  0.06046772 -0.03254028  0.01627858 -0.00643899  0.00305799 -0.00623807  0.00790474 -0.00871963  0.01590830 -0.05443435
  0.15552449 -0.08695932  0.04382395 -0.01727564  0.00814977 -0.01585589  0.01973556 -0.02709508  0.06414218 -0.06555035
  0.31168200 -0.18321029  0.09380124 -0.03736169  0.01780568 -0.03694886  0.04720589 -0.04840440  0.07871451 -0.38187012
  0.39061005 -0.23274960  0.11866550 -0.04660013  0.02180513 -0.03986984  0.04816087 -0.08392473  0.23543102  0.14345841
  0.21995838  0.03085144 -0.04636130  0.02029771 -0.00930462  0.01106967 -0.01334585  0.08752529 -0.38841620 -0.31774011
  0.03250833  0.53704512 -0.43028337  0.19088784 -0.09384138  0.21516523 -0.29258790  0.21746862 -0.10959783  3.66144436
  0.00023994  0.45790846 -0.32271878  0.12702721 -0.05641104  0.05653667 -0.02345136  0.32188839 -1.26704186 -7.57771088
 -0.00015033  0.07972962  0.50034036 -0.29280318  0.14481234 -0.23263001  0.31762598 -1.16894975  4.81009472  8.13977048
  0.00003057  0.00353214  0.64207804 -0.46582696  0.25314130 -0.69667054  0.96062733  0.19128299 -6.84365199 -5.91345430
 -0.00004636 -0.00051591  0.12354130  0.26554295 -0.21843083  1.08245560 -2.38005408  2.04240910  5.76115794  3.27932236
  0.00002688  0.00027607  0.00232133  0.73362279 -0.53898278  0.39613270  1.80516332 -3.43117136 -3.66445686 -1.56231248
 -0.00001124 -0.00017394  0.00019563  0.24474902  0.23525375 -1.44032309  0.09079092  3.65746231  2.21163428  0.77279139
  0.00000568  0.00007674  0.00003209  0.00547290  0.66450626  0.33031867 -1.57018435 -2.92207667 -1.23204413 -0.37507684
 -0.00000174 -0.00002462 -0.00002142  0.00235957  0.30491146  0.64854399  1.27466202  1.33725621  0.44771203  0.12388105
  4
   -447.3949   -103.3796    -21.1420     -2.5667
*  d-type ANO's, max 8 functions can be used
   15   8
6647.77074 2763.10493 1184.71724 520.197401 237.059995
112.270307 54.8237312 27.3965498 13.3877970 6.43928898
3.01870437 1.26193312 0.50477324 0.20190929 0.08076371
  0.00048595 -0.00025137  0.00007318 -0.00008537  0.00010478 -0.00015633  0.00015836 -0.00014404
  0.00148167 -0.00075700  0.00021571 -0.00023553  0.00020085 -0.00019185  0.00058313 -0.00226476
  0.00772704 -0.00403002  0.00117486 -0.00137009  0.00167632 -0.00249421  0.00255505 -0.00248437
  0.03222768 -0.01678000  0.00482585 -0.00538677  0.00526685 -0.00622579  0.01231737 -0.03812800
  0.11081664 -0.05925623  0.01730500 -0.02002093  0.02349493 -0.03371720  0.03909033 -0.05888526
  0.26968612 -0.14453929  0.04177566 -0.04669210  0.04593985 -0.05499951  0.10820808 -0.33207234
  0.40668172 -0.20915596  0.06096719 -0.07155303  0.09117118 -0.13950594  0.12278159  0.00310749
  0.30481707 -0.03584084  0.00008564  0.00612315 -0.03551433  0.09576788 -0.02649972 -0.24017219
  0.08183845  0.38208133 -0.13555033  0.15322614 -0.12295169  0.10876745 -0.53206238  2.33829054
  0.00344619  0.51671227 -0.18674586  0.23696227 -0.40022065  0.71566951 -0.14191462 -3.81258316
  0.00108818  0.21331679  0.06616011 -0.15744722  0.55635024 -1.53236851  1.65232063  3.16385150
 -0.00031078  0.01859522  0.43347223 -0.70449256  0.52858453  0.82238311 -2.37755891 -1.92276718
  0.00013478  0.00092069  0.44816340  0.12430621 -1.05241534  0.57234147  2.35361758  1.17383714
 -0.00007702  0.00049183  0.23465025  0.57952693  0.07436690 -1.44508556 -1.84071294 -0.68311710
  0.00002209  0.00010447  0.06413675  0.28966400  0.75557386  1.07969862  0.87429182  0.26980045
  3
    -80.8700    -12.7077     -0.4151
*  f-type ANO's, max 6 functions can be used
   11    6
421.683637 198.435132 96.1668581 46.5882772 23.2397165
11.4518900 5.51360842 2.56923213 1.08941356 0.43576542
0.17430616
  0.00174255 -0.00059723  0.00088742 -0.00087971  0.00081878 -0.00587695
  0.00654685 -0.00205651  0.00139671 -0.00057838 -0.00610349  0.01844162
  0.03164130 -0.01073330  0.01481921 -0.01388612  0.01000670 -0.08874327
  0.09902846 -0.03184282  0.02846847 -0.01913533 -0.05730400  0.13700880
  0.22631438 -0.07860979  0.11293135 -0.12079993  0.00578674 -0.27219089
  0.34906587 -0.11602591  0.11543544 -0.12117194 -0.43723938  1.79024790
  0.35200701 -0.12311840  0.26496183 -0.37052165  0.18478933 -2.98630542
  0.21588774  0.08670403 -0.49759481  1.23845107  0.99012565  2.37649943
  0.06281365  0.52651823 -0.57717307 -0.75169526 -1.64872070 -1.38049033
  0.00327268  0.45838042  0.64004330 -0.40138181  1.64265155  0.77095994
  0.00086339  0.12261039  0.36873019  0.84660048 -1.02846767 -0.33643068
  1
     -3.3473
*  g-type ANO's, max 4 functions can be used
    4    4
3.361805 1.344722 0.537888 0.215155
  0.08804829 -0.32546208  0.80965716 -0.94555681
  0.62893817 -0.64737715 -0.44375636  1.27977281
  0.41427172  0.79801858 -0.40910821 -1.29366597
  0.07546333  0.25757891  0.86691293  0.91636166
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.6809 0.6723
  0.64530488 -0.97386160
  0.49996933  1.05586717
  0
************************************************************************
/Au.ano-rcc.Roos.24s21p15d11f4g2h.10s9p8d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Au Gold atom                                                         *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 5d,5d',6s,6p (11/14). No core correlation               *
* Basic primitive:  23s21p14d9f from  K. Faegri                        *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            2p with exponent 0.40x lowest exponent                    *
*            1d with exponent 0.40x lowest exponent                    *
*            2f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Au(2S,d10s1)  0.000  CASPT2  1/5                        *
*              Au(2D,d9s2)   0.000  CASPT2  1/5                        *
*              Au+(1s,d10)   0.000  CASPT2  1/5                        *
*              Au-(1S,d10s2) 0.000  CASPT2  1/5                        *
*              Au(2S,d10s1)  0.010  CASPT2  1/5                        *
*                                                                      *
* Contraction range: 6s4p3d1f - 10s9p8d6f4g2h                          *
* Results(eV)                                                          *
* Contraction             CASPT2(Au,2S)      2D      IP      EA        *
* MB: 6s4p3d1f          -18993.63619449   2.622   7.755  -0.189++      *
* DZP:7s5p4d2f1g        -18993.95476120   2.185   9.207   1.748        *
* TZP:8s6p5d3f2g        -18993.99237897   1.684   8.978   2.414        *
* QZP:9s7p6d4f3g        -18994.00316053   1.658   8.999   2.479        *
* large:10s9p8d6f4g     -18994.01768255   1.936   9.294   2.210        *
* Primitive:            -18994.01825507   1.934   9.296   2.211        *
* Expt. (J-averaged)                      1.744   9.226   2.309        *
* ++ With the small active space                                       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* for (5d)9(6s) we obtain (largest basis set)                          *
* 2D J=5/2     1.332(1.136)	                                       *
*    J=3/2     2.852(2.658) Experimental values within parenthesis)    *
************************************************************************
Options
OrbitalEnergies
EndOptions
   79.00   5
*  s-type ANO's, max 10 functions can be used
   24   10
51355337.8 11629474.1 3252136.26 998349.722 331601.135
117200.254 43712.5627 17030.0473 6865.21544 2852.80422
1222.37730 536.362090 244.356338 115.700795 56.5098052
28.2525743 13.8174786 6.65710702 3.12741640 1.32957611
0.51500788 0.20600315 0.08240126 0.03296050
  0.00106316 -0.00041234  0.00019747 -0.00009858  0.00004268 -0.00001172  0.00001461 -0.00002533  0.00003495  -0.00005565
  0.00149233 -0.00057995  0.00027783 -0.00013871  0.00006005 -0.00001649  0.00002056 -0.00003563  0.00004904  -0.00007801
  0.00384903 -0.00149895  0.00071835 -0.00035865  0.00015529 -0.00004265  0.00005315 -0.00009218  0.00012740  -0.00020295
  0.00730274 -0.00285804  0.00137073 -0.00068454  0.00029632 -0.00008137  0.00010145 -0.00017581  0.00024138  -0.00038375
  0.01501515 -0.00592215  0.00284412 -0.00142064  0.00061531 -0.00016899  0.00021058 -0.00036540  0.00050730  -0.00080926
  0.02880191 -0.01151214  0.00554031 -0.00276937  0.00119863 -0.00032914  0.00041051 -0.00071078  0.00096833  -0.00153589
  0.05588940 -0.02284590  0.01103801 -0.00552067  0.00239326 -0.00065738  0.00081874 -0.00142277  0.00200015  -0.00320331
  0.10589812 -0.04494077  0.02184561 -0.01094924  0.00473787 -0.00130094  0.00162398 -0.00280596  0.00374959  -0.00591184
  0.19382656 -0.08800252  0.04330088 -0.02174456  0.00944761 -0.00259623  0.00322974 -0.00563059  0.00812943  -0.01312839
  0.30617708 -0.15653283  0.07866459 -0.03977931  0.01721282 -0.00472624  0.00591215 -0.01016482  0.01294960  -0.02011296
  0.33306803 -0.20395166  0.10635981 -0.05409390  0.02370062 -0.00652372  0.00807713 -0.01426622  0.02279237  -0.03786957
  0.15782837 -0.03247493  0.00750961 -0.00291204  0.00065059 -0.00014498  0.00034253  0.00014341 -0.00914444   0.01897857
  0.01020043  0.46208440 -0.38216815  0.21967647 -0.09688253  0.02668614 -0.03379376  0.05675907 -0.05373713   0.07545782
  0.00319610  0.54937136 -0.63258992  0.39480162 -0.18477236  0.05146750 -0.06311583  0.11549757 -0.22842285   0.40365504
 -0.00255787  0.12349641  0.21385468 -0.19448800  0.10732829 -0.03076784  0.03572049 -0.07658084  0.27455340  -0.54575661
  0.00177464  0.00566573  0.90712330 -1.13401221  0.59345769 -0.16803076  0.21851565 -0.35901162  0.16849188  -0.11586922
 -0.00113351 -0.00225510  0.24896339 -0.00373326  0.00383163 -0.00252018 -0.01178358 -0.02542871  0.70901786  -1.60856186
  0.00066644  0.00120614  0.00344625  1.11235382 -1.10610677  0.35422510 -0.43282630  0.90058946 -2.77956672   6.81105029
 -0.00033693 -0.00082992  0.00114234  0.27944521 -0.18537973  0.05311836 -0.12440179  0.07726966  2.42306450 -10.33051259
  0.00015034  0.00052559  0.00026297 -0.00005385  1.11117974 -0.52884798  0.96054132 -2.22333681  1.05784222   9.43332882
 -0.00007509 -0.00014804  0.00018913  0.00284063  0.32317977 -0.25561699 -0.11201669  2.04504609 -4.67110934  -7.21384965
  0.00004024  0.00010017 -0.00002153 -0.00089673 -0.02196087  0.40226568 -0.92079595  0.95931215  6.03222328   5.12360920
 -0.00001865 -0.00004634  0.00000903  0.00039095  0.01184250  0.58565103 -0.63209907 -2.91232096 -4.52512689  -2.83793288
  0.00000535  0.00001341 -0.00000178 -0.00010672 -0.00272239  0.28390712  1.41121492  1.69671310  1.67972903   0.90207603
  6
  -2975.9587   -531.0721   -127.8709    -29.0908     -4.6737     -0.2914
*  p-type ANO's, max 9 functions can be used
   21   9
15536900.5 2743047.34 620746.976 163862.987 48746.5884
16094.1196 5855.00631 2324.10281 991.471022 446.694052
209.958884 101.721194 49.2517408 24.6008091 12.1504196
5.87017131 2.74943012 1.17230058 0.44814528 0.17925811
0.07170324
  0.00003255 -0.00001673  0.00000830 -0.00000330  0.00000145 -0.00000226  0.00000279 -0.00000411  0.00000832
  0.00009030 -0.00004646  0.00002307 -0.00000917  0.00000404 -0.00000629  0.00000781 -0.00001146  0.00002214
  0.00026991 -0.00013913  0.00006911 -0.00002747  0.00001209 -0.00001879  0.00002309 -0.00003404  0.00007199
  0.00077262 -0.00039926  0.00019850 -0.00007898  0.00003475 -0.00005435  0.00006799 -0.00009933  0.00017690
  0.00226531 -0.00117648  0.00058530 -0.00023265  0.00010236 -0.00015840  0.00019222 -0.00028533  0.00067246
  0.00676825 -0.00353627  0.00176310 -0.00070247  0.00030906 -0.00048632  0.00061798 -0.00089587  0.00133366
  0.02028131 -0.01073227  0.00536157 -0.00213139  0.00093795 -0.00144197  0.00171722 -0.00257561  0.00699238
  0.05865074 -0.03161799  0.01588739 -0.00634627  0.00279296 -0.00442471  0.00572166 -0.00822721  0.00965074
  0.15121726 -0.08463586  0.04284491 -0.01706666  0.00751383 -0.01146920  0.01336989 -0.02031931  0.06357134
  0.30595132 -0.17987850  0.09246390 -0.03718406  0.01637917 -0.02628791  0.03509660 -0.04975850  0.03028064
  0.39144388 -0.23454955  0.12036178 -0.04782857  0.02106969 -0.03079027  0.03111640 -0.05152898  0.30164885
  0.22873815  0.01517155 -0.03662104  0.01658803 -0.00752819  0.00680540  0.00871060  0.00348285 -0.52210973
  0.03616095  0.52474414 -0.42166372  0.18889043 -0.08453870  0.14654560 -0.22898938  0.31587647  0.49880013
  0.00013177  0.47138622 -0.34373237  0.13951872 -0.06200140  0.06819757  0.01476608  0.03081542 -2.58264079
 -0.00003925  0.08766992  0.47779936 -0.28558454  0.13559267 -0.16750624  0.03286842 -0.22339212  6.28809172
 -0.00002723  0.00369213  0.65737690 -0.48084820  0.23244567 -0.50033207  1.06494550 -1.55385561 -7.61608700
 -0.00001969 -0.00042683  0.13344346  0.24596465 -0.15873600  0.56780104 -1.76653155  3.81997604  5.58279167
  0.00001516  0.00023149  0.00170065  0.75100438 -0.55245312  0.74570258  0.53168737 -4.21915619 -2.95263146
 -0.00000513 -0.00014231  0.00011161  0.25303417  0.21108823 -1.39445036  1.45879953  3.49096556  1.49471590
  0.00000298  0.00006606 -0.00004311 -0.00546997  0.69452405  0.05043638 -2.40225384 -2.42055294 -0.77434366
 -0.00000092 -0.00002133  0.00000043  0.00518292  0.28554616  0.86321400  1.49041809  0.98819935  0.26272348
  4
   -461.5858   -107.2401    -22.1666     -2.7447
*  d-type ANO's, max 8 functions can be used
   15    8
6865.21544 2852.80422 1222.37730 536.362090 244.356338
115.700795 56.5098052 28.2525743 13.8174786 6.65710702
3.12741640 1.32957611 0.53183044 0.21273218 0.08509287
  0.00049220 -0.00025598  0.00007863 -0.00008508  0.00009396 -0.00016990  0.00020931 -0.00018919
  0.00149083 -0.00076621  0.00023136 -0.00024710  0.00022905 -0.00026363  0.00053079 -0.00224777
  0.00776318 -0.00407128  0.00125245 -0.00135584  0.00149644 -0.00270038  0.00334257 -0.00317174
  0.03230648 -0.01691968  0.00514949 -0.00552711  0.00544216 -0.00756513  0.01251212 -0.03851589
  0.11103612 -0.05971208  0.01841212 -0.01993801  0.02158748 -0.03746790  0.04915216 -0.07047709
  0.27020459 -0.14566550  0.04455252 -0.04792296  0.04740465 -0.06654949  0.11022791 -0.33733055
  0.40694299 -0.21030425  0.06464063 -0.06959752  0.07740321 -0.14193990  0.15775871  0.00649778
  0.30401136 -0.03427610 -0.00024011  0.00528690 -0.02520437  0.10792210 -0.11042838 -0.17370727
  0.08138210  0.38555612 -0.14529316  0.16499862 -0.15321654  0.15614858 -0.43785489  2.24012940
  0.00342663  0.51615141 -0.19550859  0.20842372 -0.25888994  0.57866457 -0.29708721 -3.81423784
  0.00107804  0.20766116  0.07406019 -0.14448365  0.35050868 -1.30066510  1.88836801  3.26848821
 -0.00042232  0.01985518  0.44532784 -0.67740733  0.63043608  0.45766983 -2.53177063 -1.96527030
  0.00003893  0.00388978  0.44750820  0.09903425 -0.98369706  0.95661970  2.31777107  1.10813455
 -0.00012442  0.00159119  0.22142067  0.61772952 -0.09220337 -1.63576843 -1.70018060 -0.60179877
  0.00001070  0.00044328  0.05503681  0.27792441  0.87021756  1.08390331  0.77507162  0.22794727
  3
    -84.0268    -13.4531     -0.4538
*  f-type ANO's, max 6 functions can be used
   11    6
446.694052 209.958884 101.721194 49.2517408 24.6008091
12.1504196 5.87017131 2.74943012 1.17230058 0.46892023
0.18756809
  0.00168354 -0.00050662  0.00069166 -0.00102887  0.00037010 -0.00689210
  0.00633312 -0.00190951  0.00146083  0.00064928  0.00066147  0.01737228
  0.03097537 -0.00934693  0.01196261 -0.01573755  0.00569373 -0.10235175
  0.09781307 -0.02942963  0.02658759 -0.00717941  0.01365344  0.14041985
  0.22524758 -0.06946777  0.09342530 -0.13280775  0.10746774 -0.24086889
  0.35046422 -0.10956052  0.11593710 -0.06884518  0.23317869  1.80428499
  0.35379720 -0.10139552  0.18941419 -0.38689172  0.25087735 -3.00340423
  0.21321191  0.04875739 -0.28477044  0.99049693 -1.53580438  2.28830521
  0.05965331  0.49173820 -0.72812980 -0.20820648  1.90584209 -1.21237565
  0.00288004  0.50755391  0.54758038 -0.87852408 -1.55097991  0.60200573
  0.00080068  0.13108705  0.48695192  1.00986166  0.84339828 -0.23760733
  1
     -3.7922
*  g-type ANO's, max 4 functions can be used
    4    4
2.901175 1.160470 0.464188 0.185675
  0.11524604 -0.37376928  0.84682141 -0.89062311
  0.65466536 -0.58177620 -0.57467181  1.24583574
  0.38336347  0.86533930 -0.24850850 -1.30071728
  0.03999832  0.18241775  0.81889525  0.97868950
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.4505 0.5802
  0.62113756 -0.98951339
  0.52578343  1.04331223
  0
************************************************************************
/Hg.ano-rcc.Roos.25s22p16d12f4g2h.10s10p9d6f4g2h.
B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark
J. Phys. Chem. A, 109. 6575-6579 (2005).
************************************************************************
* Hg Mercury atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s,6p (2/4).  CASPT2 Correlation of 5d                  *
* Basic primitive: K. Faegri 23s19p14d9f                               *
* Augmented: 2s even tempered extension, factor 0.4 (add 2)            *
*            3p even tempered extension, factor 0.4 (add 3)            *
*            2d even tempered extension, factor 0.4 (add 2)            *
*            3f with tempered extension, factor 0.4 (add 3)            *
*            4g with exponents optimized, CASPT2 (5d correlated)       *
*            2h functions added with exp 1.25*g, CASPT2 coefficients   *
*                                                                      *
* Contraction: State         Field  Method  Weight                     *
*              Hg(2S,s2)   0.000  CASPT2  1/4                          *
*              Hg(3P,sp)   0.000  CASPT2  1/4                          *
*              Hg+(2D,s1)  0.000  CASPT2  1/4                          *
*              Hg(2S,s2)   0.010  CASPT2  1/4                          *
*                                                                      *
* Contraction range: 6s5p3d1f - 10s10p9d6f4g2h                         *
* Results(eV)                                                          *
* Contraction        CASPT2(Hg,2S)     3P         IP                   *
* 6s5p3d1f          -19603.83322944   4.459	 9.238  	       *
* 7s6p4d2f1g        -19604.19316281   5.169	10.173  	       *
* 8s7p5d3f2g        -19604.23970375   5.221	10.297  	       *
* 9s8p6d4f3g        -19604.25011816   5.224	10.323  	       *
* 10s10p9d6f4g      -19604.25471178   5.223	10.334  	       *
* Primitive         -19604.25504881   5.211	10.334  	       *
* Expt:(J-averaged)		      5.181     10.437                 *
* Polarizability 33.3 (CASPT2) 33.9+-0.3 (expt.)                       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   80.00   5
*  s-type ANO's, max 10 functions can be used
   25   10
52311095.5 12004904.5 3398412.62 1053466.23 352643.121
125378.803 46972.2738 18358.5908 7416.84618 3086.36369
1323.96497 582.786344 265.393450 125.737369 61.4474879
30.7434147 15.1121715 7.32946465 3.48638744 1.49957173
0.59713115 0.20832533 0.06626400 0.02650560 0.01060224
  0.00111354 -0.00043394  0.00020817 -0.00010432  0.00004558 -0.00001360  0.00002336 -0.00003109  0.00003961 -0.00005841
  0.00151521 -0.00059168  0.00028394 -0.00014231  0.00006217 -0.00001855  0.00003187 -0.00004239  0.00005373 -0.00007940
  0.00392020 -0.00153387  0.00073635 -0.00036906  0.00016127 -0.00004812  0.00008264 -0.00011002  0.00014061 -0.00020709
  0.00732354 -0.00287968  0.00138349 -0.00069360  0.00030302 -0.00009041  0.00015535 -0.00020652  0.00026065 -0.00038588
  0.01498748 -0.00593783  0.00285650 -0.00143234  0.00062607 -0.00018685  0.00032075 -0.00042741  0.00055083 -0.00080856
  0.02847488 -0.01143069  0.00551028 -0.00276510  0.00120794 -0.00036037  0.00061960 -0.00082242  0.00102305 -0.00152370
  0.05488503 -0.02251673  0.01089625 -0.00547057  0.00239309 -0.00071444  0.00122519 -0.00163697  0.00215825 -0.00314031
  0.10321872 -0.04392359  0.02138122 -0.01075817  0.00469933 -0.00140153  0.00241372 -0.00319133  0.00382723 -0.00578795
  0.18826590 -0.08547042  0.04209819 -0.02121752  0.00930040 -0.00277866  0.00475475 -0.00639092  0.00883821 -0.01263341
  0.29901583 -0.15215543  0.07646943 -0.03881213  0.01695951 -0.00505501  0.00873998 -0.01144788  0.01250704 -0.01970011
  0.33459965 -0.20264962  0.10556435 -0.05384707  0.02377640 -0.00712382  0.01208423 -0.01663159  0.02714821 -0.03661194
  0.17048633 -0.05244657  0.01984041 -0.00954935  0.00369993 -0.00103322  0.00222278 -0.00140205 -0.01526134  0.01252477
  0.01469357  0.42863082 -0.34970940  0.20133455 -0.08977177  0.02675266 -0.04740742  0.05906471 -0.02811215  0.07170324
  0.00280218  0.56728899 -0.64115107  0.39855129 -0.18721424  0.05691376 -0.09490509  0.13906607 -0.30771894  0.38575045
 -0.00230841  0.14738968  0.12530757 -0.11988238  0.06925434 -0.02248847  0.03128525 -0.07243461  0.41228087 -0.45165367
  0.00164426  0.00619667  0.91506943 -1.12031583  0.59293085 -0.18104294  0.33608476 -0.39963977 -0.13631010 -0.20281514
 -0.00107831 -0.00170585  0.29649999 -0.14653830  0.08963441 -0.03302813  0.01604272 -0.12960041  1.49777734 -1.58882963
  0.00064170  0.00108514  0.00471289  1.11884307 -1.08256807  0.38193889 -0.63414696  1.15364481 -4.37714138  6.69454331
 -0.00032579 -0.00069002  0.00257601  0.34523612 -0.33208703  0.10614789 -0.32106042  0.09423592  4.81850017 -9.95206468
  0.00014223  0.00032553 -0.00087223 -0.00121795  1.11372440 -0.55818692  1.71194851 -3.01161120 -1.91334806  8.85631822
 -0.00006020 -0.00013607  0.00024420  0.00315879  0.38119151 -0.33299643 -0.70989162  3.93137640 -1.18331995 -6.12161978
  0.00002552  0.00005888 -0.00010632 -0.00101252 -0.01461779  0.61418311 -1.42214014 -2.17580734  2.93930107  4.02229062
 -0.00001379 -0.00003187  0.00005552  0.00052608  0.01128299  0.70135739  1.16100887 -0.27905804 -3.98412264 -3.18652527
  0.00000796  0.00001845 -0.00003202 -0.00030283 -0.00601154 -0.04711126  0.17485437  1.18258948  3.11226019  2.01636967
 -0.00000247 -0.00000573  0.00000991  0.00009361  0.00187496  0.02717337  0.02172431 -0.19297708 -0.69079289 -0.39840277
  6
  -3063.5071   -549.0769   -132.8841    -30.5973     -5.0925     -0.3261
*  p-type ANO's, max 10 functions can be used
   22   10
16369430.4 2923564.62 665746.278 176341.910 52520.0218
17323.6604 6286.13361 2487.31052 1058.03692 475.714421
223.313037 108.148839 52.3397495 26.1868051 12.9673095
6.28738986 2.96160374 1.27453491 0.49204983 0.19681993
0.07872797 0.03149119
  0.00003322 -0.00001711  0.00000853 -0.00000345  0.00000087 -0.00000202  0.00000223 -0.00000319  0.00000322 -0.00001079
  0.00009078 -0.00004681  0.00002333 -0.00000945  0.00000239 -0.00000552  0.00000614 -0.00000879  0.00000887 -0.00002850
  0.00026956 -0.00013927  0.00006944 -0.00002813  0.00000710 -0.00001642  0.00001813 -0.00002585  0.00002612 -0.00009070
  0.00076434 -0.00039591  0.00019756 -0.00008010  0.00002022 -0.00004681  0.00005234 -0.00007515  0.00007578 -0.00022754
  0.00222084 -0.00115603  0.00057730 -0.00023381  0.00005902 -0.00013636  0.00014925 -0.00021173  0.00021423 -0.00081758
  0.00657966 -0.00344546  0.00172414 -0.00069992  0.00017669 -0.00040959  0.00046322 -0.00066929  0.00067428 -0.00174581
  0.01959228 -0.01038836  0.00520935 -0.00211006  0.00053269 -0.00122911  0.00132766 -0.00186929  0.00189551 -0.00822570
  0.05650155 -0.03050690  0.01538269 -0.00626062  0.00158091 -0.00367035  0.00420598 -0.00612040  0.00616241 -0.01315731
  0.14612231 -0.08183823  0.04157600 -0.01687392  0.00425196 -0.00985404  0.01074579 -0.01198353  0.01985287 -0.06371805
  0.29895828 -0.17572960  0.09059952 -0.03711887  0.00935675 -0.02193361  0.02638573 -0.03125392  0.05058953 -0.02667855
  0.39193842 -0.23615322  0.12187701 -0.04938334  0.01245753 -0.02858150  0.02837722 -0.03181987  0.04774973 -0.32102786
  0.23929910 -0.00351246 -0.02482196  0.01188875 -0.00310946  0.00629728  0.00287414 -0.00661660  0.01443226  0.54383989
  0.04093375  0.50818710 -0.40892141  0.18675090 -0.04774497  0.11443608 -0.15690687  0.20696650 -0.31940908 -0.54401388
  0.00002391  0.48747163 -0.36805520  0.15465529 -0.03929240  0.08721271 -0.04566073 -0.01197615 -0.05880656  2.72051344
  0.00010551  0.09835793  0.44645310 -0.27360584  0.07331468 -0.16772038  0.09766565 -0.00399512  0.21330042 -6.50369560
 -0.00010390  0.00400004  0.67420582 -0.50245089  0.13793673 -0.35734737  0.65488985 -1.04397864  1.66197278  7.84379294
  0.00001488 -0.00032241  0.14821739  0.22037010 -0.07908707  0.26225982 -0.85597471  1.73989464 -3.99909452 -5.78662508
  0.00000114  0.00016899  0.00277245  0.75972612 -0.28216877  0.83173310 -0.42240267 -0.66276101  4.44002377  3.11192566
  0.00000163 -0.00013817  0.00061705  0.26546475 -0.03366484 -0.79524077  1.56360457 -1.27279982 -3.81075054 -1.63398149
 -0.00000023  0.00006927 -0.00016413 -0.00809126  0.36947048 -0.67817604 -0.89847070  2.72810832  2.99058382  0.94751509
  0.00000013 -0.00003407  0.00006578  0.00941092  0.49210317  0.43561904 -0.80700323 -2.83194991 -1.83428503 -0.47802582
 -0.00000004  0.00001085 -0.00001979 -0.00286336  0.29958727  0.47372130  1.10458340  1.44486336  0.66721359  0.15530606
  4
   -476.1798   -111.3303    -23.3638     -3.0476
*  d-type ANO's, max 9 functions can be used
   16   9
7416.84618 3086.36369 1323.96497 582.786344 265.393450
125.737369 61.4474879 30.7434147 15.1121715 7.32946465
3.48638744 1.49957173 0.59713115 0.20832533 0.08333013
0.03333205
  0.00046047 -0.00024143  0.00007603 -0.00008911  0.00011241 -0.00017160  0.00018911 -0.00006525  0.00015233
  0.00137919 -0.00071521  0.00022083 -0.00025931  0.00023554 -0.00019531  0.00043993 -0.00134736  0.00186651
  0.00708348 -0.00374462  0.00118120 -0.00138537  0.00174923 -0.00267140  0.00294867 -0.00104821  0.00243031
  0.02951516 -0.01558459  0.00485418 -0.00570200  0.00582220 -0.00643476  0.01051366 -0.02175865  0.03146425
  0.10284405 -0.05569917  0.01760338 -0.02069866  0.02516182 -0.03667520  0.04344290 -0.03122600  0.05720118
  0.25629332 -0.13948572  0.04369140 -0.05145411  0.05316070 -0.06006775  0.09707482 -0.19626077  0.28604775
  0.40216051 -0.21163779  0.06681899 -0.07777626  0.09910577 -0.15244742  0.15505951  0.01636721  0.00594502
  0.32036900 -0.05978535  0.00836647 -0.00530924 -0.03189133  0.11772328 -0.08836822 -0.22229510  0.16833118
  0.09378773  0.35816515 -0.14027344  0.17811005 -0.15585481  0.10352075 -0.37746477  1.43979765 -1.96967262
  0.00467284  0.52633093 -0.20871304  0.23587740 -0.37082324  0.70144657 -0.39977513 -2.10138973  3.38170594
  0.00107948  0.23171998  0.05217488 -0.12866089  0.51798705 -1.55343648  1.86514781  1.45374570 -2.98875084
 -0.00030960  0.02164995  0.45013364 -0.78000549  0.60315382  0.98580941 -2.32154603 -0.49950646  1.89263042
  0.00013734 -0.00006422  0.49526816  0.26089698 -1.28004299  0.18684237  1.93253890 -0.12881514 -1.18688534
 -0.00006433  0.00012327  0.20968574  0.71582643  0.59710513 -1.15574567 -1.49407806  0.74124683  1.06950503
  0.00003406 -0.00005320  0.00004547  0.03043434  0.41504393  1.20166425  0.82085944 -1.41630986 -1.21934100
 -0.00001181  0.00001709  0.00636030  0.03137999  0.02897749 -0.04647769  0.12167977  1.32782956  0.90185146
  3
    -87.3884    -14.3542     -0.6050
*  f-type ANO's, max 6 functions can be used
   12  6
475.714421 223.313037 108.148839 52.3397495 26.1868051
12.9673095 6.28738986 2.96160374 1.27453491 0.50981396
0.20392558 0.08157023
  0.00160386 -0.00050996  0.00068957 -0.00103657  0.00035813 -0.00160096
  0.00604027 -0.00191679  0.00131614  0.00084543  0.00068471  0.00604325
  0.02996714 -0.00955203  0.01199629 -0.01588066  0.00567330 -0.02217670
  0.09559970 -0.03031195  0.02563577 -0.00549468  0.01387051  0.04876474
  0.22249937 -0.07247321  0.09519211 -0.13484139  0.09839739 -0.07684821
  0.35072110 -0.11548063  0.11512823 -0.06370648  0.21419269  0.46216454
  0.35632024 -0.10829994  0.20326783 -0.41326614  0.25497239 -0.52848092
  0.21275673  0.05584748 -0.31743587  1.07197057 -1.47013516 -0.02868068
  0.05799000  0.52212591 -0.72121736 -0.35244248  1.80252115  0.54082586
  0.00247319  0.49853638  0.65162957 -0.75971608 -1.41833456 -0.94994604
  0.00088903  0.08748122  0.41224993  1.00437264  0.65123654  1.39268062
 -0.00027474  0.00583711  0.00345995 -0.00956794  0.25114903 -1.35356284
  1
     -4.3908
*  g-type ANO's, max 4 functions can be used
   4   4
3.251577 1.300631 0.520252 0.208100
  0.11553505 -0.35808034  0.86882147 -0.87571701
  0.67044785 -0.59172521 -0.60574834  1.21771504
  0.36872003  0.90224183 -0.20505608 -1.28737945
  0.02947331  0.15619108  0.79397294  1.00380993
  0
*  h-type ANO's, max 2 functions can be used
    2   2
1.6258 0.6503
  0.60846016 -0.99733755
  0.53906246  1.03649294
  0
************************************************************************
/Tl.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Tl Thallium atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5d correlated in CASPT2             *
* Basic primitive:  23s21p14d9f from  K. Faegri                        *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            3f with exponent 0.40x lowest exponent                    *
*            4g with exponents 5/3 times d                             *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Tl(2P,s2p)  0.000  CASPT2  1/4                          *
*              Tl(4P,sp2)  0.000  CASPT2  1/4                          *
*              Tl+(1S,s2)  0.000  CASPT2  1/4                          *
*              Tl(2P,s2p)  0.010  CASPT2  1/4                          *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g                           *
* Results(eV)                                                          *
* Contraction           CASPT2(Tl,2P)     IP      4P                   *
* MB: 6s5p3d1f        -20226.4138179996  4.753   4.702                 *
* DZP:7s6p4d2f1g      -20226.7892376023  5.215   5.822                 *
* TZP:8s7p5d3f2g      -20226.8460536127  5.402   5.934                 *
* QZP:9s8p6d4f3g      -20226.8600444426  5.447   5.941                 *
* large:11s10p9d6f4g  -20226.8676881209  5.465   5.952                 *
* Primitive:          -20226.8686372828  5.465   5.936                 *
* Expt (J averaged).                     5.462   5.637                 *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2p, sp2, and p3                 *
* we obtain(largest basis set):                                        *
* 2P J=1/2     0.000	     IP(2P,J=1/2 to 1P, J=0): 6.08 (6.11)      *
*    J=3/2     0.893(0.966)  EA(2P,J=1/2 to 3P, J=0): 0.24 (0.2?)      *
*                            Expt data within parenthesis              *
*                                                                      *
* The Tl dimer 3Pi_u state: CASPT2 results with 6s,6p active           *
*(6/8) with and without counterpoise correction (CP).  Contraction:    *
* 11s10p9d6f3g 5d correlated at the CASPT2 level, no level shift,      *
* Focktype=G1. Spin-orbit coupling included using the RASSI-SO method  *
* Including the electronic states: 3Piu, 3Su+, 3Su+, 1Su-, The GS      *
* potential is 3Piu(0_u-).                                             *
*                                                                      *
* Method: CAS(no CP) CAS(CP) PT2(no CP) PT2(CP)  with SO      Expt.    *
* R_e(A)   3.209   3.216      3.025     3.050     3.066       3.00     *
* D_0(eV)  0.909   0.896      1.092     1.029     0.492       0.43     *
* omega_e     73      73         88        85        79         80     *
************************************************************************
Options
OrbitalEnergies
EndOptions
   81.00   4
*  s-type ANO's, max 11 functions can be used
   25   11
52876109.2 12313185.4 3534355.41 1108111.75 374389.921
134075.870 50511.8361 19823.4029 8031.78524 3348.84262
1438.86880 635.410132 289.310904 137.138281 67.0399606
33.5585331 16.5924296 8.09886227 3.89375819 1.69484931
0.69435657 0.25270070 0.08395781 0.03358312 0.01343325
 0.00117233 -0.00045906  0.00022059 -0.00011091  0.00004907 -0.00001585  0.00002768 -0.00003290  0.00003963  -0.00006798  0.00003714
 0.00154036 -0.00060444  0.00029054 -0.00014610  0.00006464 -0.00002088  0.00003646 -0.00004333  0.00005195  -0.00008902  0.00004974
 0.00400292 -0.00157375  0.00075673 -0.00038053  0.00016838 -0.00005438  0.00009495 -0.00011292  0.00013636  -0.00023410  0.00012614
 0.00734598 -0.00290237  0.00139667 -0.00070253  0.00031081 -0.00010038  0.00017538 -0.00020835  0.00024882  -0.00042593  0.00024264
 0.01496308 -0.00595530  0.00286950 -0.00144360  0.00063892 -0.00020640  0.00036018 -0.00042863  0.00052140  -0.00089687  0.00046568
 0.02812720 -0.01134092  0.00547563 -0.00275684  0.00121964 -0.00039383  0.00068870 -0.00081728  0.00096389  -0.00164458  0.00099509
 0.05383642 -0.02216775  0.01074323 -0.00541129  0.00239665 -0.00077448  0.00134973 -0.00160938  0.00199696  -0.00345333  0.00161354
 0.10043551 -0.04285774  0.02088994 -0.01054557  0.00466566 -0.00150609  0.00263941 -0.00312353  0.00356974  -0.00603859  0.00420845
 0.18249418 -0.08284136  0.04083964 -0.02064671  0.00916076 -0.00296265  0.00514833 -0.00616584  0.00798046  -0.01395302  0.00506295
 0.29127189 -0.14751818  0.07413763 -0.03774307  0.01670956 -0.00539042  0.00949500 -0.01116272  0.01179205  -0.01949892  0.01848464
 0.33522339 -0.20069326  0.10440324 -0.05338562  0.02383462 -0.00773072  0.01328546 -0.01618293  0.02421563  -0.04376508  0.00213478
 0.18388297 -0.07190469  0.03172464 -0.01594117  0.00671477 -0.00209190  0.00428636 -0.00402115 -0.00858282   0.02085930  0.05136543
 0.02036564  0.39153268 -0.31534335  0.18168874 -0.08216695  0.02648450 -0.04826368  0.05471013 -0.02886414   0.03459759 -0.20180332
 0.00229719  0.58252718 -0.64391831  0.39838958 -0.18841213  0.06201714 -0.10429998  0.13332708 -0.26367436   0.50568049  0.17629715
-0.00194200  0.17541255  0.03218981 -0.04416013  0.03026993 -0.01153590  0.00950149 -0.03331199  0.29303938  -0.64060306 -0.72271503
 0.00143297  0.00726651  0.91201881 -1.08946552  0.58466164 -0.19318847  0.37237609 -0.41392899 -0.01424353   0.23556630  2.43872114
-0.00097485 -0.00101939  0.35155503 -0.29759591  0.18082627 -0.06761100  0.06311518 -0.15174865  1.25346122  -2.73430494 -3.75132453
 0.00059468  0.00072540  0.00705836  1.10502763 -1.04288373  0.39905545 -0.66198947  1.04315892 -3.58872433   8.58492118  3.13588401
-0.00030865 -0.00053657  0.00399963  0.42348999 -0.49006370  0.18132339 -0.51808657  0.38619888  3.37180023 -11.80279425 -1.35990360
 0.00013879  0.00026677 -0.00151265  0.00023557  1.09843456 -0.59273719  2.01834559 -3.28257064 -0.18625329  10.09147680 -0.04494990
-0.00006121 -0.00011595  0.00053372  0.00438873  0.45582075 -0.42865510 -0.83450210  3.99779899 -2.75638217  -6.72598883  0.74423315
 0.00002651  0.00005179 -0.00023753 -0.00157884 -0.01468588  0.64687407 -1.44765500 -1.98200280  4.08735337   4.05159611 -1.31942537
-0.00001397 -0.00002708  0.00012087  0.00083000  0.01322312  0.71318641  1.16425792 -0.67178004 -4.53727858  -2.68624435  2.66826158
 0.00000772  0.00001512 -0.00006769 -0.00045558 -0.00667970 -0.04506184  0.19121329  1.46312480  3.13464500   1.38203054 -4.00246929
-0.00000236 -0.00000462  0.00002064  0.00013923  0.00206811  0.02549614  0.02644573 -0.21255090 -0.60205216  -0.15920569  2.66503124
  6
 -3152.8606   -567.6053   -138.1217    -32.2386     -5.6079     -0.4474
*  p-type ANO's, max 10 functions can be used
   22   10
17614636.0 3209031.18 739233.870 197212.851 58955.0231
19455.6718 7044.35047 2777.85504 1177.94273 528.705442
248.041086 120.203083 58.2534387 29.3092509 14.6038189
7.14680883 3.43074007 1.50235962 0.62213350 0.15436575
0.04589897 0.01835959
  0.00003330 -0.00001720  0.00000860 -0.00000355  0.00000086 -0.00000194  0.00000254 -0.00000294  0.00000440 -0.00000967
  0.00008872 -0.00004586  0.00002295 -0.00000947  0.00000228 -0.00000517  0.00000679 -0.00000796  0.00001185 -0.00002461
  0.00026089 -0.00013510  0.00006763 -0.00002791  0.00000673 -0.00001527  0.00001993 -0.00002288  0.00003429 -0.00007917
  0.00072872 -0.00037830  0.00018953 -0.00007829  0.00001888 -0.00004258  0.00005625 -0.00006714  0.00009943 -0.00018824
  0.00208747 -0.00108881  0.00054594 -0.00022524  0.00005439 -0.00012374  0.00016026 -0.00017867  0.00027033 -0.00070763
  0.00610133 -0.00320114  0.00160810 -0.00066521  0.00016024 -0.00035985  0.00048057 -0.00059404  0.00087074 -0.00133811
  0.01798606 -0.00954911  0.00480759 -0.00198341  0.00047953 -0.00109663  0.00140257 -0.00149390  0.00229484 -0.00714763
  0.05165946 -0.02790431  0.01411882 -0.00585589  0.00140920 -0.00314809  0.00426107 -0.00547975  0.00794361 -0.00909384
  0.13453765 -0.07523352  0.03835240 -0.01584992  0.00383900 -0.00883013  0.01113412 -0.01123292  0.01759731 -0.06557332
  0.28189610 -0.16517222  0.08534899 -0.03563519  0.00856246 -0.01895831  0.02627796 -0.03604634  0.05136779 -0.02711866
  0.39026767 -0.23709190  0.12329170 -0.05091054  0.01241779 -0.02933830  0.03457907 -0.02521172  0.04501110 -0.34152427
  0.26382381 -0.04715465  0.00330217 -0.00026709 -0.00032861  0.00391468  0.00471099 -0.04353006  0.04557929  0.53421167
  0.05429769  0.45835189 -0.36772134  0.17149155 -0.04119806  0.08626305 -0.14030762  0.26603585 -0.36103108 -0.62660834
 -0.00002750  0.52497491 -0.42172897  0.18498314 -0.04701472  0.12489504 -0.10892587 -0.09117045  0.04576066  3.13513711
  0.00050537  0.13152019  0.34691863 -0.21887389  0.06011079 -0.17662880  0.13067259  0.26029291 -0.16726276 -7.08603726
 -0.00032378  0.00525312  0.70900112 -0.53463556  0.13297963 -0.24965243  0.58581152 -1.64554353  2.27776112  8.20588300
  0.00011373  0.00022439  0.20211204  0.10863845 -0.02839325 -0.03318929 -0.45681838  2.56404476 -4.29884772 -5.74966570
 -0.00003927 -0.00006085  0.00553109  0.75780201 -0.28886386  1.09926335 -1.10908463 -1.66992713  4.00752193  2.77671162
  0.00001599 -0.00003460  0.00090663  0.33054427 -0.03804610 -0.90504207  1.79949040  0.27829026 -2.28317739 -1.01677025
 -0.00000397  0.00000472 -0.00015037  0.01225017  0.61818587 -0.66132136 -1.29337113  0.68786769  1.24240930  0.31745370
  0.00000214 -0.00000286  0.00007736 -0.00214327  0.50633343  0.93200255  0.46349625 -1.60646017 -1.34561848 -0.20927631
 -0.00000090  0.00000122 -0.00003220  0.00077759  0.00633427  0.00828433  0.37538715  1.47983401  0.95089619  0.10902140
  5
   -491.1329   -115.6036    -24.6840     -3.4464     -0.1918
*  d-type ANO's, max 9 functions can be used
   16   9
8031.78524 3348.84262 1438.86880 635.410132 289.310904
137.138281 67.0399606 33.5585331 16.5924296 8.09886227
3.89375819 1.69484931 0.69435657 0.25270070 0.10108028
0.04043211
  0.00042924 -0.00022641  0.00007509 -0.00007884  0.00007484 -0.00010142  0.00016945 -0.00019123  0.00016019
  0.00126698 -0.00066210  0.00021495 -0.00022764  0.00019162 -0.00017748  0.00017133 -0.00047688  0.00227727
  0.00642067 -0.00341407  0.00113438 -0.00119169  0.00113339 -0.00154057  0.00258125 -0.00290454  0.00239736
  0.02676181 -0.01422499  0.00466072 -0.00492743  0.00431806 -0.00463562  0.00590187 -0.01091894  0.03732705
  0.09450947 -0.05143839  0.01711590 -0.01804348  0.01690197 -0.02201911  0.03549803 -0.04377512  0.06332594
  0.24149934 -0.13244980  0.04366602 -0.04628858  0.04086866 -0.04467115  0.05856875 -0.10551359  0.35180346
  0.39548613 -0.21122987  0.07034176 -0.07341110  0.06951393 -0.09469815  0.15762701 -0.16510113  0.01168894
  0.33660515 -0.08558759  0.01843774 -0.01616302  0.00260292  0.03002393 -0.10711487  0.06082813  0.28269293
  0.10845271  0.32507887 -0.13561758  0.15699394 -0.13648435  0.11604335 -0.09486137  0.44416333 -2.52169560
  0.00688075  0.53244335 -0.22526147  0.22970874 -0.23200937  0.38780185 -0.74747010  0.40206625  4.13935303
  0.00110380  0.26007349  0.02435488 -0.07744267  0.19430275 -0.56195467  1.59943798 -1.96768595 -3.50580894
 -0.00030681  0.02868616  0.44864245 -0.72625999  0.68606237 -0.40041747 -1.04976183  2.51540092  2.05738607
  0.00014368 -0.00048686  0.50582353  0.14308007 -0.83874678  1.18343889 -0.12694153 -2.20083750 -1.08628921
 -0.00006763  0.00032991  0.20212964  0.69958061 -0.09337991 -0.94331392  1.21524890  1.88460900  0.62169029
  0.00003464 -0.00015792  0.00054555  0.14588823  0.57392343 -0.17962412 -1.75305756 -1.53447357 -0.38851304
 -0.00001188  0.00005180  0.00526139  0.07357489  0.39868949  0.85077480  1.09305513  0.71605616  0.15387581
  3
    -90.9108    -15.3686     -0.8389
*  f-type ANO's, max 6 functions can be used
   12    6
528.705442 248.041086 120.203083 58.2534387 29.3092509
14.6038189 7.14680883 3.43074007 1.50235962 0.60094385
0.24037754 0.09615102
  0.00138483 -0.00045275  0.00055535 -0.00086605  0.00100401 -0.00026845
  0.00519346 -0.00174772  0.00109980  0.00092184 -0.00221629  0.00150930
  0.02656951 -0.00875192  0.00993715 -0.01336838  0.01427515 -0.00413582
  0.08644121 -0.02882325  0.02232044 -0.00276886 -0.01022592  0.01479402
  0.20757630 -0.06989017  0.08159965 -0.11134699  0.13692120  0.03237059
  0.34256956 -0.11984255  0.11222151 -0.05076532  0.05838273  0.28017833
  0.36080342 -0.11504116  0.18831917 -0.37188702  0.52288499  0.08482413
  0.22841348  0.02578947 -0.21098650  0.75176775 -1.50846344 -1.11829010
  0.06805752  0.51711397 -0.75245310  0.12155069  1.33535996  1.55859168
  0.00305726  0.51844067  0.54224561 -1.02912678 -0.49854276 -1.61066407
  0.00094333  0.08487188  0.51191663  0.89639015 -0.40998142  1.58535487
 -0.00030719  0.00710381  0.03134591  0.22338945  0.86115348 -1.09242224
  1
     -5.1010
*  g-type ANO's, max 4 functions can be used
    4    4
2.824748 1.157260 0.421168 0.168467
  0.23485799 -0.56608091  0.99626745 -0.55784537
  0.70663229 -0.17998097 -1.03522067  0.88951857
  0.24555770  0.86850840  0.35705760 -1.17842492
  0.00027036  0.04347012  0.46718501  1.18531636
  0
************************************************************************
/Pb.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Pb Lead atom                                                         *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5d correlated in CASPT2             *
* Basic primitive:  23s21p14d9f from  K. Faegri                        *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            3f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Pb(3P,s2p2)  0.000  CASPT2  1/8                         *
*              Pb(1D,s2p2)  0.000  CASPT2  1/8                         *
*              Pb+(2P,s2p1) 0.000  CASPT2  1/8                         *
*              Pb-(4S,s2p3) 0.000  CASPT2  1/8                         *
*              Pb(3P,s2p2)  0.010  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g                           *
* Results(eV)                                                          *
* Contraction           CASPT2(Pb,3P)         1D       IP      EA      *
* MB: 6s5p3d1f         -20861.7053421497    0.891    6.686    0.081    *
* DZP:7s6p4d2f1g       -20862.0852023373    0.860    7.052    0.982    *
* TZP:8s7p5d3f2g       -20862.1607573102    0.745    7.083    1.321    *
* QZP:9s8p6d4f3g       -20862.1796740101    0.670    7.115    1.385    *
* large:11s10p9d6f4g   -20862.1897334021    0.651    7.121    1.396    *
* Primitive:           -20862.1904746943    0.651    7.121    1.395    *
* Expt (J averaged).                        1.603    7.522    1.298    *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2p2, sp3, and p4                *
* we obtain(largest basis set):                                        *
* 3P J=0       0.000	     IP(3P,J=0 to 2P, J=1/2): 7.31 (7.52)      *
*    J=1       0.826(0.971)  EA(3P,J=0 to 4S, J=3/2): 0.38 (0.36)      *
*    J=2       1.196(1.320)                                            *
* 1D J=2       2.358(2.660)                                            *
* 1S J=0       3.500(3.653)  Expt data within parenthesis              *
************************************************************************
Options
OrbitalEnergies
EndOptions
   82.00   4
*  s-type ANO's, max 11 functions can be used
   25   11
53286308.1 12563091.6 3649632.71 1155667.46 393662.372
141880.712 53715.8205 21155.9239 8592.02151 3587.69911
1543.12835 682.751108 310.809922 147.336687 72.0274889
36.0688738 17.9146370 8.78523935 4.25459609 1.87416029
0.78526814 0.29369027 0.10014454 0.04005781 0.01602312
 0.00123695 -0.00048674  0.00023426 -0.00011816  0.00005300 -0.00001783  0.00002871 -0.00003665  0.00003875  -0.00007554  0.00004082
 0.00157486 -0.00062104  0.00029900 -0.00015084  0.00006766 -0.00002275  0.00003666 -0.00004678  0.00004927  -0.00009573  0.00005219
 0.00411074 -0.00162401  0.00078215 -0.00039457  0.00017700 -0.00005954  0.00009587 -0.00012238  0.00012969  -0.00025337  0.00013619
 0.00741927 -0.00294566  0.00141978 -0.00071645  0.00032136 -0.00010808  0.00017417 -0.00022222  0.00023331  -0.00045198  0.00024826
 0.01505097 -0.00601857  0.00290457 -0.00146591  0.00065775 -0.00022127  0.00035613 -0.00045476  0.00048480  -0.00095237  0.00050495
 0.02801240 -0.01134671  0.00548705 -0.00277144  0.00124315 -0.00041805  0.00067425 -0.00085987  0.00089368  -0.00171497  0.00096477
 0.05327655 -0.02202650  0.01069073 -0.00540193  0.00242534 -0.00081615  0.00131187 -0.00167675  0.00181689  -0.00362185  0.00185094
 0.09863867 -0.04223383  0.02061465 -0.01043958  0.00468352 -0.00157460  0.00254495 -0.00324157  0.00328459  -0.00615096  0.00367490
 0.17847075 -0.08111529  0.04003113 -0.02030022  0.00912901 -0.00307420  0.00492733 -0.00631157  0.00708330  -0.01455084  0.00688281
 0.28538789 -0.14419831  0.07249952 -0.03701810  0.01662228 -0.00558569  0.00907353 -0.01152345  0.01096930  -0.01924567  0.01338877
 0.33478996 -0.19872440  0.10329430 -0.05295906  0.02394591 -0.00808456  0.01281819 -0.01655581  0.02097677  -0.04714054  0.01719381
 0.19360405 -0.08446466  0.03926337 -0.01999612  0.00872058 -0.00286615  0.00521329 -0.00613688 -0.00332194   0.02390007  0.01083776
 0.02521078  0.36402626 -0.29109947  0.16798550 -0.07714292  0.02592346 -0.04363057  0.05459062 -0.03074179   0.01416899 -0.07658288
 0.00188799  0.59060082 -0.64193206  0.39637478 -0.18932743  0.06483622 -0.10066234  0.13379470 -0.21713666   0.56395932 -0.13481287
-0.00160778  0.19706677 -0.03270401  0.00662576  0.00374478 -0.00270119 -0.00591430 -0.00416507  0.19002153  -0.72393417 -0.01823188
 0.00122738  0.00850228  0.90179309 -1.05948353  0.57735939 -0.19943491  0.35439295 -0.44699982  0.09785217   0.43835534  0.76062934
-0.00086345 -0.00047110  0.39332371 -0.40295351  0.24581970 -0.09313260  0.09952041 -0.16061609  0.95134698  -3.19963121 -0.26236550
 0.00053790  0.00041879  0.01011903  1.08402897 -1.01302529  0.40377013 -0.61726772  0.96432029 -2.70241156   9.15238324 -2.19267238
-0.00028475 -0.00039563  0.00495967  0.48278158 -0.60413479  0.24341460 -0.58900263  0.69208262  1.90374503 -12.06113464  4.21126613
 0.00013154  0.00020842 -0.00198593  0.00259362  1.08399948 -0.61913807  1.89916324 -3.64413767  1.44659180   9.84566581 -4.42449942
-0.00005940 -0.00009306  0.00076978  0.00524871  0.51200330 -0.49040584 -0.51217441  4.04503515 -4.10147431  -6.01810140  3.75867401
 0.00002581  0.00004285 -0.00035467 -0.00185898 -0.01498951  0.66592448 -1.67821821 -1.62825585  4.84335144   2.91951641 -3.31980409
-0.00001347 -0.00002070  0.00015726  0.00118597  0.01263344  0.69950064  1.12522169 -1.06052259 -4.56588749  -0.95411233  4.11343211
 0.00000718  0.00001170 -0.00009306 -0.00055806 -0.00683447 -0.01205948  0.29708789  1.53764292  2.63607428  -0.53399464 -4.73445385
-0.00000217 -0.00000352  0.00002774  0.00017278  0.00208151  0.02089964  0.03191154 -0.14236833 -0.24677807   0.81133562  2.70163170
  6
 -3243.9640   -586.5809   -143.4985    -33.9270     -6.1307     -0.5629
*  p-type ANO's, max 10 functions can be used
   22   10
18424232.6 3401762.55 789635.475 211624.228 63404.1081
20924.9750 7562.84898 2974.21901 1257.78781 563.372044
263.909129 127.784575 61.9403223 31.2051312 15.5810598
7.65220691 3.69552968 1.63409775 0.69245606 0.18951736
0.05915108 0.02366043
  0.00003414 -0.00001767  0.00000888 -0.00000373  0.00000094 -0.00000183  0.00000230 -0.00000269  0.00000525 -0.00001043
  0.00008940 -0.00004632  0.00002328 -0.00000977  0.00000247 -0.00000479  0.00000602 -0.00000711  0.00001392 -0.00002611
  0.00026121 -0.00013557  0.00006815 -0.00002861  0.00000723 -0.00001406  0.00001763 -0.00002053  0.00003989 -0.00008315
  0.00072244 -0.00037590  0.00018911 -0.00007946  0.00002007 -0.00003886  0.00004893 -0.00005849  0.00011518 -0.00019751
  0.00205044 -0.00107188  0.00053971 -0.00022650  0.00005726 -0.00011168  0.00013972 -0.00015969  0.00030723 -0.00072544
  0.00593936 -0.00312306  0.00157533 -0.00066285  0.00016738 -0.00032268  0.00040793 -0.00049945  0.00099537 -0.00139315
  0.01738611 -0.00924858  0.00467580 -0.00196222  0.00049650 -0.00097283  0.00121192 -0.00134478  0.00254648 -0.00718360
  0.04974683 -0.02691427  0.01367161 -0.00576790  0.00145580 -0.00279297  0.00354840 -0.00447071  0.00903411 -0.00948245
  0.12980023 -0.07263240  0.03717380 -0.01562655  0.00395894 -0.00779885  0.00966788 -0.01036391  0.01926752 -0.06557958
  0.27467623 -0.16091426  0.08343390 -0.03543257  0.00893803 -0.01701024  0.02180330 -0.02880567  0.05949390 -0.03085587
  0.38902530 -0.23702841  0.12389402 -0.05206461  0.01324649 -0.02671883  0.03241892 -0.02930363  0.04891279 -0.34610902
  0.27401713 -0.06384611  0.01389920 -0.00492015  0.00097527  0.00069373  0.00203990 -0.02484149  0.06912600  0.51845737
  0.06050755  0.43743794 -0.35207749  0.16726207 -0.04245236  0.07662064 -0.10517535  0.18411846 -0.43154913 -0.60233890
  0.00006060  0.53808139 -0.44046655  0.19818397 -0.05192693  0.11638706 -0.13053718  0.02547816  0.08873797  3.18885144
  0.00067349  0.14564127  0.30973638 -0.20174350  0.05703470 -0.14444722  0.15542871  0.06145623 -0.33525025 -7.24053139
 -0.00042115  0.00602902  0.71976402 -0.55228446  0.14769082 -0.24452304  0.40014777 -1.03494326  2.86786609  8.42467087
  0.00016156  0.00040611  0.22185722  0.07636253 -0.02589337 -0.03553464 -0.13448201  1.28298445 -5.15761520 -5.98069818
 -0.00006057 -0.00013246  0.00652641  0.76310201 -0.29782993  0.96585543 -1.28451843  0.08496119  4.71108730  2.97008326
  0.00002478 -0.00000688  0.00095703  0.34357529 -0.06780262 -0.68012762  1.64980243 -1.23065869 -2.63006579 -1.13829531
 -0.00000694 -0.00000146 -0.00022087  0.01422586  0.58671328 -0.76348286 -0.62926107  1.68811105  1.21646097  0.36526670
  0.00000359  0.00000086  0.00010185 -0.00193939  0.51965396  0.71137136 -0.62100997 -2.09507944 -0.90846044 -0.20758710
 -0.00000145 -0.00000025 -0.00004199  0.00068665  0.04494101  0.31076488  1.05151713  1.38560338  0.46739707  0.09027875
  5
   -506.3599   -119.9705    -26.0335     -3.8378     -0.2558
*  d-type ANO's, max 9 functions can be used
   16   9
8592.02151 3587.69911 1543.12835 682.751108 310.809922
147.336687 72.0274889 36.0688738 17.9146370 8.78523935
4.25459609 1.87416029 0.78526814 0.29369027 0.11747610
0.04699044
  0.00040890 -0.00021696  0.00007517 -0.00006157  0.00008155 -0.00009776  0.00016416 -0.00021431  0.00019144
  0.00119020 -0.00062668  0.00021249 -0.00017722  0.00022534 -0.00019085  0.00015103 -0.00037292  0.00223402
  0.00597589 -0.00319589  0.00110947 -0.00090889  0.00120547 -0.00145334  0.00245645 -0.00319545  0.00274160
  0.02488366 -0.01331531  0.00455679 -0.00378237  0.00487620 -0.00468631  0.00539370 -0.00967433  0.03691242
  0.08869422 -0.04852422  0.01686670 -0.01388142  0.01833340 -0.02115970  0.03374376 -0.04644752  0.06816253
  0.23084856 -0.12752669  0.04393162 -0.03653595  0.04734596 -0.04645824  0.05592039 -0.09833276  0.35939093
  0.38973807 -0.21053244  0.07330273 -0.05979092  0.07871048 -0.09423954  0.15774639 -0.19594038  0.04880081
  0.34749776 -0.10321119  0.02616450 -0.02026420  0.01904425  0.01241114 -0.09476608  0.09881067  0.23806900
  0.11991727  0.30045810 -0.13262793  0.12063284 -0.16372465  0.13452173 -0.08165368  0.34003600 -2.53082321
  0.00894465  0.53519083 -0.23853521  0.19186061 -0.25227517  0.36934392 -0.76854968  0.65955740  4.18976305
  0.00109102  0.28035468  0.00392215 -0.03164308  0.12925800 -0.47543457  1.53504936 -2.30247320 -3.56337325
 -0.00029202  0.03428407  0.44941441 -0.56319016  0.86052389 -0.56571165 -0.87468434  2.79987080  2.09732840
  0.00014233 -0.00070454  0.51310733 -0.04967208 -0.78383333  1.32683895 -0.34588624 -2.36426838 -1.09652241
 -0.00006671  0.00046693  0.19445270  0.64110765 -0.38240806 -0.99500931  1.36821260  1.88760966  0.59623215
  0.00003346 -0.00021970  0.00156654  0.33303599  0.67051385 -0.16175655 -1.80719077 -1.45289902 -0.35308047
 -0.00001137  0.00007140  0.00477721  0.10088583  0.30820885  0.83819548  1.15478534  0.68782951  0.13990530
  3
    -94.5071    -16.4106     -1.0791
*  f-type ANO's, max 6 functions can be used
   12    6
563.372044 263.909129 127.784575 61.9403223 31.2051312
15.5810598 7.65220691 3.69552968 1.63409775 0.65363910
0.26145564 0.10458226
  0.00131126 -0.00043796  0.00041596 -0.00064370  0.00107999 -0.00044517  0.00749111 -0.01637577
  0.00493631 -0.00170130  0.00102735  0.00012595 -0.00248010  0.00090369 -0.01892966 -0.09012404
  0.02554367 -0.00860004  0.00771206 -0.01052757  0.01562202 -0.00566776  0.11871245 -0.35839710
  0.08393917 -0.02865201  0.01968406 -0.00914982 -0.01225833  0.00269986 -0.14336707 -0.42421978
  0.20408090 -0.07029351  0.06444361 -0.08808362  0.13521718 -0.09887286  0.39253405 -0.60545211
  0.34168780 -0.12287210  0.09950158 -0.07172325  0.01525273 -0.19282906 -2.15384332  1.30440184
  0.36301359 -0.11915906  0.14425435 -0.27378815  0.52932104 -0.39553003  3.36476752 -0.69365310
  0.22994208  0.02548930 -0.13201259  0.45330561 -1.24852569  1.66952246 -2.52897784  0.28479409
  0.06754503  0.52813717 -0.65245102  0.48741165  0.72126997 -1.97906349  1.30796058 -0.12809445
  0.00273639  0.50927823  0.33257095 -1.06897046  0.32886945  1.72205442 -0.66236049  0.05311910
  0.00084678  0.08068653  0.60860181  0.46841644 -1.12215360 -1.39848633  0.35904651 -0.02536956
 -0.00028569  0.01304026  0.16839369  0.53595013  1.04134674  0.77580848 -0.14861391  0.01002609
  1
     -5.8333
*  g-type ANO's, max 4 functions can be used
    4    4
1.536795 0.614718 0.245887 0.098355
  0.73375702 -0.84479582  0.61247340 -0.18999482
  0.34637236  0.81472166 -1.24461062  0.56267459
  0.07732871  0.35489829  1.14949094 -1.09368521
 -0.00309530  0.04881040  0.07540884  1.28655632
  0
************************************************************************
/Bi.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Bi Bismuth atom                                                      *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5d correlated in CASPT2             *
* Basic primitive:  23s21p14d9f from  K. Faegri                        *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            3f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Bi(4S,s2p3)  0.000  CASPT2  1/8                         *
*              Bi(2D,s2p3)  0.000  CASPT2  1/8                         *
*              Bi+(3P,s2p2) 0.000  CASPT2  1/8                         *
*              Bi-(3P,s2p4) 0.000  CASPT2  1/8                         *
*              Bi(4S,s2p3)  0.010  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g                           *
* Results(eV)                                                          *
* Contraction           CASPT2(Bi,4S)         2D       IP      EA      *
* MB: 6s5p3d1f         -21509.8817077441    1.508    8.473   -1.206    *
* DZP:7s6p4d2f1g       -21510.2796788192    1.435    8.792   -0.149    *
* TZP:8s7p5d3f2g       -21510.3719247350    1.242    8.843    0.454    *
* QZP:9s8p6d4f3g       -21510.3966286987    1.199    8.867    0.614    *
* large:11s10p9d6f4g   -21510.4078280490    1.148    8.867    0.658    *
* Primitive:           -21510.4083391342    1.148    8.868    0.658    *
* Expt (J averaged).                        1.715    9.011    0.826    *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2p3, sp4, and p5                *
* we obtain(largest basis set):                                        *
* 4S J=3/2     0.000	     IP(4S,J=3/2 to 3P, J=0): 7.38 (7.29)      *
* 2D J=3/2     1.305(1.415)  EA(4S,J=3/2 to 3P, J=2): 0.75 (0.95)      *
*    J=5/2     1.770(1.914)					       *
* 2P J=1/2     2.803(2.686)					       *
*    J=3/2     3.820(4.112)  Expt data within parenthesis	       *
* Note: The methods used are becoming less accurate, large SOC effects *
************************************************************************
Options
OrbitalEnergies
EndOptions
   83.00   4
*  s-type ANO's, max 11 functions can be used
   25   11
53857339.1 12827461.6 3764439.58 1202170.80 412375.476
149432.461 56808.8768 22439.4307 9130.11764 3816.27724
1642.44711 727.488269 331.058109 156.892535 76.6873651
38.4132673 19.1476957 9.42530062 4.59143421 2.04481910
0.87331448 0.33336302 0.11603702 0.04641481 0.01856592
  0.00130291 -0.00051523  0.00024836 -0.00012567  0.00005706 -0.00002007  0.00002874 -0.00003420  0.00004421 -0.00006657  0.00006959
  0.00161343 -0.00063943  0.00030834 -0.00015603  0.00007084 -0.00002492  0.00003569 -0.00004248  0.00005480 -0.00008197  0.00008606
  0.00422849 -0.00167876  0.00080978 -0.00040979  0.00018607 -0.00006545  0.00009371 -0.00011151  0.00014434 -0.00021819  0.00022751
  0.00751588 -0.00299878  0.00144765 -0.00073280  0.00033271 -0.00011702  0.00016768 -0.00019959  0.00025699 -0.00038240  0.00040292
  0.01519288 -0.00610452  0.00295062 -0.00149381  0.00067842 -0.00023866  0.00034154 -0.00040637  0.00052776 -0.00080580  0.00083481
  0.02801764 -0.01140236  0.00552249 -0.00279808  0.00127048 -0.00044680  0.00064080 -0.00076297  0.00097698 -0.00142885  0.00152304
  0.05297763 -0.02199673  0.01069209 -0.00541949  0.00246269 -0.00086661  0.00123846 -0.00147294  0.00193057 -0.00302714  0.00308376
  0.09738522 -0.04185222  0.02045726 -0.01039198  0.00471969 -0.00165943  0.00238529 -0.00284218  0.00358935 -0.00502106  0.00551515
  0.17543394 -0.07989240  0.03947225 -0.02007803  0.00913723 -0.00321753  0.00458417 -0.00544768  0.00728627 -0.01207309  0.01188747
  0.28062524 -0.14164095  0.07125803 -0.03649003  0.01659022 -0.00583065  0.00842584 -0.01005743  0.01228565 -0.01527263  0.01821164
  0.33390579 -0.19687130  0.10227915 -0.05258238  0.02404678 -0.00848793  0.01195632 -0.01416559  0.02037102 -0.03991883  0.03557017
  0.20119372 -0.09332590  0.04450356 -0.02282429  0.01017708 -0.00351654  0.00562081 -0.00689601  0.00313325  0.02122560 -0.00450112
  0.02949375  0.34241855 -0.27273455  0.15771202 -0.07341309  0.02580889 -0.03877954  0.04696746 -0.04496026 -0.00280415 -0.04896115
  0.00155365  0.59505425 -0.63823858  0.39388817 -0.18993162  0.06797691 -0.09363410  0.11091869 -0.18890630  0.48707807 -0.38546687
 -0.00130487  0.21456190 -0.08118439  0.04362235 -0.01595419  0.00435766 -0.01654934  0.02225235  0.08223639 -0.62681583  0.35620523
  0.00103284  0.00980643  0.88929324 -1.03261095  0.57051659 -0.20638889  0.32785418 -0.40986237  0.31343457  0.52399301  0.22313735
 -0.00075187 -0.00003019  0.42644632 -0.48165830  0.29578278 -0.11593687  0.11752749 -0.11917740  0.62232447 -3.03353181  1.65579006
  0.00047809  0.00015997  0.01342788  1.06178011 -0.98889966  0.41225942 -0.55258859  0.69666089 -1.96160519  7.90126798 -6.51295207
 -0.00025764 -0.00027135  0.00565825  0.52961244 -0.69205656  0.29728296 -0.62880680  0.86341065  0.40888446 -9.75661579  9.60710379
  0.00012185  0.00015533 -0.00238147  0.00546348  1.06968185 -0.64421602  1.75623642 -3.17508676  3.47537673  7.14472851 -8.94867221
 -0.00005620 -0.00006898  0.00094726  0.00599971  0.55584706 -0.55022435 -0.29622586  2.81264595 -5.75439889 -3.35090819  6.73402424
  0.00002452  0.00003195 -0.00042618 -0.00230231 -0.01371730  0.69413336 -1.68489175 -0.09527403  5.32220197  0.35907824 -4.91783630
 -0.00001243 -0.00001620  0.00021195  0.00119458  0.01296781  0.69866154  0.87005506 -2.15529157 -3.71210441  1.84206101  4.68003340
  0.00000652  0.00000860 -0.00011242 -0.00062104 -0.00686600 -0.00678312  0.48697748  1.72572921  1.32123936 -3.03147905 -4.36003860
 -0.00000196 -0.00000258  0.00003367  0.00018702  0.00207943  0.01823276  0.07507676  0.07370799  0.29113764  1.87215291  2.13674962
  6
  -3336.8535   -606.0163   -149.0199    -35.6660     -6.6653     -0.6774
*  p-type ANO's, max 10 functions can be used
   22   10
19238315.4 3594496.46 840020.216 226027.880 67846.8716
22389.2243 8077.60529 3168.07005 1336.08194 597.121051
279.247465 135.063642 65.4720989 33.0092915 16.5073934
8.13067961 3.94557467 1.76043638 0.76003504 0.22271925
0.07130784 0.02852313
  0.00003506 -0.00001818  0.00000917 -0.00000392  0.00000109 -0.00000175  0.00000242 -0.00000301  0.00000561 -0.00001120
  0.00009036 -0.00004692  0.00002367 -0.00001011  0.00000281 -0.00000450  0.00000625 -0.00000783  0.00001465 -0.00002766
  0.00026251 -0.00013655  0.00006893 -0.00002942  0.00000818 -0.00001313  0.00001821 -0.00002252  0.00004176 -0.00008716
  0.00071951 -0.00037523  0.00018954 -0.00008099  0.00002252 -0.00003601  0.00004999 -0.00006339  0.00011934 -0.00020729
  0.00202496 -0.00106090  0.00053637 -0.00022892  0.00006369 -0.00010247  0.00014191 -0.00017252  0.00031636 -0.00074290
  0.00581691 -0.00306545  0.00155250 -0.00066432  0.00018465 -0.00029432  0.00040912 -0.00053077  0.00101330 -0.00145563
  0.01691603 -0.00901648  0.00457714 -0.00195352  0.00054381 -0.00087844  0.00121468 -0.00143581  0.00258521 -0.00721100
  0.04821900 -0.02613259  0.01332630 -0.00571740  0.00158871 -0.00252214  0.00351294 -0.00468700  0.00909587 -0.00996799
  0.12595856 -0.07054714  0.03624827 -0.01549688  0.00431868 -0.00700809  0.00967309 -0.01106358  0.01949809 -0.06540871
  0.26869733 -0.15744141  0.08191652 -0.03537460  0.00982745 -0.01549920  0.02166862 -0.03027581  0.06027226 -0.03539955
  0.38771323 -0.23674239  0.12432528 -0.05316072  0.01486518 -0.02459044  0.03369056 -0.03309716  0.05192089 -0.34760778
  0.28234322 -0.07703846  0.02228572 -0.00871564  0.00217881 -0.00151995  0.00315002 -0.02687233  0.07464463  0.50008181
  0.06593399  0.41996859 -0.33940868  0.16418463 -0.04602019  0.06944024 -0.10036976  0.18802371 -0.43594934 -0.56293486
  0.00019796  0.54790209 -0.45466031  0.20940939 -0.06013520  0.10862575 -0.14566501  0.04991570  0.07108421  3.19357697
  0.00081174  0.15754338  0.27990099 -0.18859171  0.05865889 -0.12072214  0.16227594  0.04833908 -0.34609952 -7.33308850
 -0.00050405  0.00679727  0.72736818 -0.56816026  0.16923288 -0.24120742  0.38350152 -1.07392253  2.98190841  8.61094687
  0.00020417  0.00055055  0.23753945  0.05163492 -0.02296638 -0.02739894 -0.05588825  1.26395214 -5.38382460 -6.21813495
 -0.00008068 -0.00020459  0.00750778  0.77004480 -0.33279834  0.86312792 -1.39356704  0.29322379  5.01354800  3.18380300
  0.00003348  0.00001523  0.00103019  0.35098196 -0.08731079 -0.54718154  1.65459102 -1.53960430 -2.89408012 -1.27332066
 -0.00000996 -0.00000876 -0.00027265  0.01511705  0.62952104 -0.77909731 -0.40639625  1.91220186  1.35295980  0.42456707
  0.00000499  0.00000457  0.00012241 -0.00163940  0.49857972  0.61198265 -0.90511067 -2.12221842 -0.94223655 -0.23115428
 -0.00000197 -0.00000168 -0.00004892  0.00055946  0.02833950  0.46138072  1.14985960  1.29081600  0.45867161  0.09696998
  5
   -521.8654   -124.4369    -27.4223     -4.2429     -0.3199
*  d-type ANO's, max 9 functions can be used
   16   9
9130.11764 3816.27724 1642.44711 727.488269 331.058109
156.892535 76.6873651 38.4132673 19.1476957 9.42530062
4.59143421 2.04481910 0.87331448 0.33336302 0.13334520
0.05333808
  0.00039407 -0.00021033  0.00007575 -0.00005490  0.00008504 -0.00010279  0.00016384 -0.00021616  0.00018402
  0.00113247 -0.00060069  0.00021179 -0.00015669  0.00023608 -0.00019517  0.00013766 -0.00036489  0.00223793
  0.00564561 -0.00303677  0.00109609 -0.00079416  0.00123190 -0.00150158  0.00241552 -0.00316893  0.00251584
  0.02347622 -0.01264609  0.00449982 -0.00331026  0.00503662 -0.00478145  0.00511012 -0.00946392  0.03649610
  0.08427897 -0.04635770  0.01675252 -0.01219697  0.01888014 -0.02191333  0.03313235 -0.04614334  0.06555714
  0.22258415 -0.12382007  0.04436451 -0.03268423  0.05000052 -0.04870787  0.05496541 -0.09912746  0.36259687
  0.38475081 -0.20986885  0.07601093 -0.05492919  0.08447001 -0.10160332  0.16075624 -0.20278424  0.05406431
  0.35545293 -0.11636226  0.03254707 -0.02318210  0.02840450  0.00756544 -0.09070330  0.09106225  0.26787845
  0.12934096  0.28112638 -0.13070063  0.10517062 -0.17255082  0.13944505 -0.07419326  0.34485447 -2.61187201
  0.01085164  0.53643017 -0.25032049  0.18019737 -0.27341241  0.40665317 -0.79994996  0.69950799  4.31443703
  0.00106626  0.29573446 -0.01204316 -0.00966740  0.10576008 -0.51060697  1.59167971 -2.38927584 -3.71167136
 -0.00027345  0.03885426  0.45243243 -0.50357637  0.95383779 -0.60727854 -0.96987846  2.92093149  2.22804474
  0.00013775 -0.00091702  0.51912190 -0.12854369 -0.81983467  1.45069535 -0.24006338 -2.47474410 -1.18008427
 -0.00006407  0.00052812  0.18542639  0.63734816 -0.44219326 -1.18472591  1.26988512  1.94717786  0.63246962
  0.00003167 -0.00025994  0.00123991  0.39669366  0.73034464  0.05987730 -1.76831381 -1.49558074 -0.36816094
 -0.00001068  0.00008290  0.00426061  0.08064771  0.22537372  0.73789216  1.21623108  0.73679557  0.14832507
  3
    -98.1770    -17.4763     -1.3107
*  f-type ANO's, max 6 functions can be used
   12    6
597.121051 279.247465 135.063642 65.4720989 33.0092915
16.5073934 8.13067961 3.94557467 1.76043638 0.70417455
0.28166982 0.11266792
  0.00125430 -0.00042825  0.00033952 -0.00061970  0.00106137 -0.00059832
  0.00474584 -0.00166997  0.00098706  0.00001355 -0.00260149  0.00158403
  0.02477611 -0.00852560  0.00649912 -0.01034565  0.01534743 -0.00759854
  0.08214041 -0.02863599  0.01829256 -0.01045540 -0.01406431  0.00847323
  0.20178020 -0.07108222  0.05525347 -0.08743473  0.13182566 -0.11087717
  0.34151675 -0.12596304  0.09263834 -0.07999704  0.00630309 -0.16772795
  0.36490826 -0.12332066  0.12014816 -0.27310532  0.53639469 -0.47476121
  0.23012106  0.02772739 -0.09246676  0.42465339 -1.21238256  1.78873212
  0.06620871  0.54184070 -0.59557724  0.57314945  0.64359065 -2.04795414
  0.00239559  0.49614823  0.22914009 -1.11535195  0.41292612  1.71081741
  0.00075564  0.07716150  0.66421737  0.41056149 -1.17884380 -1.34959058
 -0.00026241  0.01744693  0.20402575  0.52608348  1.06489235  0.74279438
  1
     -6.5903
*  g-type ANO's, max 4 functions can be used
    4    4
1.656623 0.662649 0.265060 0.106024
  0.71942527 -0.81033824  0.66258166 -0.22375432
  0.35607923  0.70857437 -1.27453005  0.62937568
  0.09122018  0.43855761  1.05692450 -1.15397929
 -0.00039200  0.05929501  0.14054185  1.28063807
  0
************************************************************************
/Po.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Po Polonium atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5d correlated in CASPT2             *
* Basic primitive:  23s21p14d9f from  K. Faegri                        *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            3f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Po(3D,s2p4)  0.000  CASPT2  1/8                         *
*              Po(1D,s2p4)  0.000  CASPT2  1/8                         *
*              Po+(4S,s2p3) 0.000  CASPT2  1/8                         *
*              Po-(2P,s2p5) 0.000  CASPT2  1/8                         *
*              Po(3P,s2p4)  0.010  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g                           *
* Results(eV)                                                          *
* Contraction           CASPT2(Po,3P)         2D       IP      EA      *
* MB: 6s5p3d1f        -22171.0339951062     1.088    7.868    0.052    *
* DZP:7s6p4d2f1g      -22171.4505931704     1.029    7.908    1.179    *
* TZP:8s7p5d3f2g      -22171.5655553108     0.890    8.136    1.665    *
* QZP:9s8p6d4f3g      -22171.5974688099     0.863    8.196    1.778    *
* large:11s10p9d6f4g  -22171.6106711188     0.856    8.211    1.813    *
* Primitive:          -22171.6112275706     0.856    8.211    1.814    *
* Expt (J averaged).                        1.888    7.63     2.465    *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2p4, sp5, and p6                *
* we obtain(largest basis set):                                        *
* 3P J=2     0.000	   IP(3P,J=2 to 4S, J=3/2): 8.29 (8.43)        *
*    J=0     0.935(1.134)                                              *
*    J=1     1.817(2.087)                                              *
* 1D J=2     1.305(1.415)  EA(3P,J=2 to 2P, J=1/2): 1.25 (1.9?)        *
* 1S J=0     3.820(4.112)  Expt data within parenthesis	               *
* Note: The methods used are becoming less accurate, large SOC effects *
************************************************************************
Options
OrbitalEnergies
EndOptions
   84.00   4
*  s-type ANO's, max 11 functions can be used
   25   11
54498862.1 13096120.9 3878386.94 1248126.68 430885.750
156915.928 59878.6489 23713.9800 9664.09077 4042.68130
1740.53627 771.429054 350.904620 166.226015 81.2310139
40.6993680 20.3490525 10.0486610 4.91957670 2.21311774
0.96083709 0.37253482 0.13185443 0.05274177 0.02109670
 0.00137155 -0.00054509  0.00026316 -0.00013356  0.00006136 -0.00002240  0.00002915 -0.00003594  0.00004743 -0.00004997   0.00009283
 0.00165530 -0.00065934  0.00031843 -0.00016164  0.00007425 -0.00002710  0.00003529 -0.00004351  0.00005735 -0.00005999   0.00011162
 0.00435538 -0.00173776  0.00083952 -0.00042615  0.00019579 -0.00007146  0.00009300 -0.00011464  0.00015145 -0.00016021   0.00029735
 0.00762836 -0.00305889  0.00147894 -0.00075096  0.00034499 -0.00012591  0.00016398 -0.00020225  0.00026623 -0.00027692   0.00051596
 0.01537036 -0.00620597  0.00300422 -0.00152564  0.00070107 -0.00025592  0.00033288 -0.00041021  0.00054319 -0.00058065   0.00107526
 0.02809438 -0.01148849  0.00557268 -0.00283221  0.00130126 -0.00047487  0.00061896 -0.00076388  0.00100176 -0.00102339   0.00191486
 0.05283155 -0.02203317  0.01072547 -0.00545316  0.00250716 -0.00091548  0.00118923 -0.00146420  0.00195109 -0.00214482   0.00394876
 0.09644450 -0.04161052  0.02036779 -0.01037810  0.00476971 -0.00174028  0.00227309 -0.00280951  0.00365015 -0.00356012   0.00673545
 0.17296872 -0.07895957  0.03905672 -0.01992696  0.00917427 -0.00335214  0.00434200 -0.00533557  0.00721068 -0.00840615   0.01529878
 0.27651835 -0.13952474  0.07024428 -0.03607434  0.01659952 -0.00605437  0.00794805 -0.00985845  0.01252500 -0.01081624   0.02111326
 0.33276509 -0.19510380  0.10132723 -0.05223718  0.02415700 -0.00884646  0.01133717 -0.01383126  0.01966876 -0.02748704   0.04840574
 0.20751959 -0.10010756  0.04846464 -0.02497401  0.01133486 -0.00407731  0.00582762 -0.00762561  0.00612378  0.01254518  -0.01549458
 0.03346024  0.32423852 -0.25770772  0.14937119 -0.07044477  0.02571023 -0.03508200  0.04470490 -0.04836949 -0.00118687  -0.02245726
 0.00127411  0.59747584 -0.63372602  0.39120025 -0.19049305  0.07072333 -0.08876111  0.10713446 -0.17319013  0.32963420  -0.56499335
-0.00102264  0.22963187 -0.12043472  0.07307485 -0.03195688  0.01057617 -0.02310183  0.03563046  0.02976995 -0.39604708   0.62355083
 0.00084511  0.01117561  0.87575435 -1.00784326  0.56431580 -0.21220278  0.30539769 -0.40557698  0.39193081  0.33606680  -0.23302823
-0.00063936  0.00034576  0.45457848 -0.54554379  0.33784312 -0.13663129  0.13530564 -0.12802763  0.49420593 -2.09848476   3.18195758
 0.00041518 -0.00006955  0.01690607  1.03937247 -0.96878187  0.41971600 -0.51267126  0.63175489 -1.61586785  5.19167919  -9.68609349
-0.00022747 -0.00015532  0.00619442  0.56922592 -0.76625319  0.34661386 -0.64402039  0.97602821 -0.25101410 -5.75453410  13.32763796
 0.00010992  0.00010258 -0.00270661  0.00849498  1.05782239 -0.66728740  1.62168580 -3.13495693  4.25172600  3.06968580 -11.77735076
-0.00005148 -0.00004469  0.00110508  0.00656422  0.59216831 -0.60624157 -0.08645344  2.47088561 -6.20148292  0.09717933   8.20033642
 0.00002245  0.00002126 -0.00049466 -0.00258813 -0.01231969  0.72752410 -1.76792859  0.37039100  5.14418046 -2.32828178  -5.20290746
-0.00001119 -0.00001100  0.00024886  0.00127696  0.01318657  0.69501344  0.79802791 -2.32475287 -2.92017250  4.11374278   4.01561066
 0.00000576  0.00000564 -0.00012753 -0.00066870 -0.00681801 -0.00615308  0.53790454  1.50249073  0.39857052 -4.65605805  -3.11213249
-0.00000172 -0.00000169  0.00003802  0.00019938  0.00205721  0.01698350  0.11856265  0.26813766  0.68965053  2.43689731   1.32832679
  6
 -3431.5846   -625.9423   -154.7081    -37.4759     -7.2311     -0.8069
*  p-type ANO's, max 10 functions can be used
   22   10
20045996.7 3786356.90 890330.888 240434.870 72292.2646
23852.7825 8590.61706 3360.33711 1413.27346 630.180015
294.176966 142.106857 68.8791995 34.7394672 17.3925236
8.58678154 4.18303674 1.88215634 0.82550127 0.25531368
0.08323531 0.03329412
  0.00003605 -0.00001874  0.00000949 -0.00000412  0.00000122 -0.00000182  0.00000275 -0.00000308  0.00000596 -0.00001197
  0.00009157 -0.00004766  0.00002414 -0.00001048  0.00000311 -0.00000462  0.00000698 -0.00000788  0.00001535 -0.00002920
  0.00026465 -0.00013798  0.00006992 -0.00003035  0.00000899 -0.00001339  0.00002024 -0.00002253  0.00004355 -0.00009112
  0.00071934 -0.00037598  0.00019067 -0.00008283  0.00002454 -0.00003644  0.00005515 -0.00006290  0.00012326 -0.00021706
  0.00200870 -0.00105470  0.00053534 -0.00023231  0.00006887 -0.00010276  0.00015516 -0.00016975  0.00032495 -0.00075993
  0.00572530 -0.00302385  0.00153739 -0.00066884  0.00019808 -0.00029338  0.00044464 -0.00051876  0.00102930 -0.00151823
  0.01654583 -0.00883707  0.00450377 -0.00195451  0.00057977 -0.00086790  0.00130839 -0.00139176  0.00262085 -0.00723552
  0.04698555 -0.02551022  0.01305815 -0.00569584  0.00168636 -0.00248952  0.00378098 -0.00453776  0.00914026 -0.01045848
  0.12280538 -0.06885743  0.03551470 -0.01543854  0.00458474 -0.00688951  0.01036709 -0.01066508  0.01970039 -0.06517476
  0.26369818 -0.15458442  0.08070533 -0.03543088  0.01048789 -0.01540189  0.02348372 -0.02950974  0.06083285 -0.03990261
  0.38642877 -0.23636622  0.12466293 -0.05422287  0.01615808 -0.02465718  0.03683253 -0.03264760  0.05457754 -0.34767776
  0.28922980 -0.08763113  0.02903420 -0.01188363  0.00325403 -0.00322904  0.00601594 -0.02918782  0.07887498  0.48159084
  0.07067101  0.40540508 -0.32915545  0.16209168 -0.04844254  0.06866191 -0.10860059  0.18397176 -0.43866938 -0.51991811
  0.00036228  0.55539098 -0.46572972  0.21922738 -0.06717400  0.11020936 -0.16136660  0.05084502  0.05438876  3.17840976
  0.00092570  0.16751509  0.25604965 -0.17857945  0.05979795 -0.11174179  0.16477586  0.06298582 -0.34821195 -7.39406203
 -0.00057496  0.00751099  0.73299202 -0.58333327  0.18597970 -0.25480532  0.44445204 -1.09541687  3.06508803  8.76783282
  0.00024227  0.00066420  0.24975998  0.03343537 -0.01843998 -0.02154020 -0.08302008  1.30662934 -5.57130612 -6.43696085
 -0.00009930 -0.00026088  0.00847578  0.77808061 -0.36619298  0.84408065 -1.53678440  0.22690161  5.28090472  3.38755523
  0.00004218  0.00003862  0.00116505  0.35388015 -0.09168862 -0.48475127  1.89683294 -1.53227093 -3.13487062 -1.40250932
 -0.00001306 -0.00001545 -0.00032108  0.01564472  0.64309958 -0.86096415 -0.61752559  1.97307015  1.48796794  0.48089637
  0.00000633  0.00000821  0.00013343 -0.00101586  0.48775157  0.69657359 -0.73726540 -2.22429921 -1.00813920 -0.25389027
 -0.00000245 -0.00000292 -0.00005447  0.00044513  0.03267417  0.42036838  1.04781971  1.39693927  0.49287050  0.10518756
  5
   -537.6713   -129.0216    -28.8666     -4.6738     -0.3429
*  d-type ANO's, max 9 functions can be used
   16   9
9664.09077 4042.68130 1740.53627 771.429054 350.904620
166.226015 81.2310139 40.6993680 20.3490525 10.0486610
4.91957670 2.21311774 0.96083709 0.37253482 0.14901392
0.05960556
  0.00038230 -0.00020524  0.00007649 -0.00005088  0.00008276 -0.00010540  0.00014925 -0.00023036  0.00017411
  0.00108533 -0.00057980  0.00021164 -0.00014319  0.00023293 -0.00020537  0.00012378 -0.00033594  0.00225763
  0.00537899 -0.00290990  0.00108703 -0.00072275  0.00117648 -0.00151379  0.00216987 -0.00333126  0.00226663
  0.02232923 -0.01210687  0.00445944 -0.00300323  0.00489097 -0.00491790  0.00456287 -0.00918981  0.03630874
  0.08063640 -0.04459399  0.01667883 -0.01113505  0.01816949 -0.02225102  0.02980488 -0.04794016  0.06266216
  0.21562975 -0.12075610  0.04479988 -0.03021040  0.04941795 -0.05108421  0.05037572 -0.09936422  0.36618342
  0.38017460 -0.20920234  0.07845221 -0.05208802  0.08410030 -0.10623245  0.14908591 -0.22193445  0.05588824
  0.36178058 -0.12709835  0.03819925 -0.02517277  0.03622528 -0.00148269 -0.07508413  0.10005300  0.30452135
  0.13764531  0.26465039 -0.12901755  0.09453631 -0.17055137  0.14992544 -0.06709111  0.31578744 -2.70042991
  0.01268994  0.53689517 -0.26094760  0.17484655 -0.27328814  0.42338742 -0.74991557  0.85029910  4.43501917
  0.00103524  0.30846477 -0.02579380  0.00272213  0.06653855 -0.49618302  1.43949688 -2.63442344 -3.83839319
 -0.00025161  0.04287072  0.45588062 -0.46456294  0.98959044 -0.71225697 -0.78713755  3.13485305  2.32642747
  0.00013061 -0.00104957  0.52394493 -0.17419050 -0.77163183  1.58863136 -0.38921330 -2.56749856 -1.22768961
 -0.00006018  0.00057088  0.17756947  0.62602117 -0.55050468 -1.28899442  1.36135884  1.90141762  0.63411946
  0.00002947 -0.00028660  0.00086368  0.44216943  0.79049759  0.15196922 -1.83817463 -1.39164961 -0.35337221
 -0.00000986  0.00009000  0.00393055  0.06894487  0.18697505  0.67509881  1.29518455  0.68078068  0.14005313
  3
   -101.9410    -18.5880     -1.5634
*  f-type ANO's, max 6 functions can be used
   12    6
630.180015 294.176966 142.106857 68.8791995 34.7394672
17.3925236 8.58678154 4.18303674 1.88215634 0.75286253
0.30114501 0.12045800
  0.00120955 -0.00041616  0.00027630 -0.00057308  0.00101828 -0.00076200
  0.00460287 -0.00162164  0.00097862 -0.00020342 -0.00254685  0.00227287
  0.02419927 -0.00838193  0.00549493 -0.00986236  0.01483363 -0.00974242
  0.08086735 -0.02827534  0.01741676 -0.01269855 -0.01416815  0.01438754
  0.20038157 -0.07107714  0.04748196 -0.08436512  0.12625512 -0.12461160
  0.34192804 -0.12693588  0.08666282 -0.08988691  0.00143142 -0.14118691
  0.36659101 -0.12561988  0.09661465 -0.25780025  0.52712159 -0.56058045
  0.22926078  0.03181452 -0.05565820  0.37481014 -1.13813506  1.92238250
  0.06422749  0.54424356 -0.53071907  0.66085908  0.51000861 -2.12433553
  0.00206061  0.47812546  0.08490373 -1.13903734  0.54956691  1.69064403
  0.00067391  0.09767524  0.72239142  0.30649296 -1.25976712 -1.27685082
 -0.00023911  0.02929373  0.24233392  0.53360794  1.08999693  0.68886128
  1
     -7.3914
*  g-type ANO's, max 4 functions can be used
    4    4
1.767416 0.7069664 0.2827865 0.1131146
  0.66669392 -0.76373814  0.75319397 -0.26119583
  0.38520375  0.49046080 -1.33261606  0.69613595
  0.14688408  0.57657526  0.92692677 -1.19841450
  0.00499732  0.07517209  0.19229597  1.27304658
  0
************************************************************************
/At.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* At Astatine atom                                                     *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6s and 6p orbitals. 5d correlated in CASPT2             *
* Basic primitive:  23s21p14d9f from  K. Faegri                        *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            3f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              At(2P,s2p5)  0.000  CASPT2  1/6  		       *
*              At+(3P,s2p4) 0.000  CASPT2  1/6   		       *
*              At-(1S,s2p6) 0.000  CASPT2  1/6   		       *
*              At(2P,s2p5)  0.010  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g                           *
* Results(eV)                                                          *
* Contraction           CASPT2(At,2P)        IP      EA                *
* MB: 6s5p3d1f         -22845.4338711001   9.765    1.422	       *
* DZP:7s6p4d2f1g       -22845.8716357511   9.722    2.552	       *
* TZP:8s7p5d3f2g       -22846.0090337992   9.860    2.926	       *
* QZP:9s8p6d4f3g       -22846.0436029351   9.906    3.016	       *
* large:11s10p9d6f4g   -22846.0575507241   9.920    3.044	       *
* Primitive:           -22846.0583208370   9.920    3.044	       *
* Expt (J averaged).                       10.33    3.66	       *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energies*
* by mixing all states generated from s2p5 and p6                      *
* we obtain(largest basis set):                                        *
* 2P J=3/2   0.000	   IP(2P,J=3/2 to 3P, J=2): 9.13 (9.54)        *
*    J=1/2   2.517(-)      EA(3P,J=2 to 2P, J=1/2): 2.21 (2.82)        *
*                          Expt data within parenthesis	               *
* Note: The methods used are becoming less accurate, large SOC effects *
************************************************************************
Options
OrbitalEnergies
EndOptions
   85.00   4
*  s-type ANO's, max 11 functions can be used
   25   11
54956859.8 13318848.9 3979697.54 1290609.31 448442.634
164137.844 62877.1741 24968.5938 10191.7717 4266.64543
1837.48088 814.707079 370.448237 175.401417 85.6966876
42.9487514 21.5308609 10.6622312 5.24307240 2.38072272
1.04856027 0.41161350 0.14774233 0.05909693 0.02363877
 0.00144720 -0.00057807  0.00027950 -0.00014229  0.00006611 -0.00002488  0.00003327 -0.00004773  0.00004987  -0.00008518  0.00007523
 0.00170247 -0.00068159  0.00032968 -0.00016786  0.00007799 -0.00002935  0.00003925 -0.00005633  0.00005869  -0.00009961  0.00008840
 0.00449870 -0.00180400  0.00087284 -0.00044441  0.00020649 -0.00007773  0.00010389 -0.00014903  0.00015602  -0.00026743  0.00023553
 0.00776143 -0.00312805  0.00151467 -0.00077144  0.00035843 -0.00013491  0.00018045 -0.00025902  0.00026924  -0.00045467  0.00040509
 0.01559155 -0.00632654  0.00306718 -0.00156235  0.00072606 -0.00027334  0.00036516 -0.00052367  0.00055064  -0.00095262  0.00083318
 0.02824278 -0.01160578  0.00563802 -0.00287413  0.00133553 -0.00050266  0.00067291 -0.00096646  0.00099727  -0.00165771  0.00149535
 0.05282729 -0.02213218  0.01078928 -0.00550230  0.00255829 -0.00096339  0.00128531 -0.00184167  0.00195992  -0.00347445  0.00298444
 0.09576985 -0.04148986  0.02033727 -0.01039374  0.00483148 -0.00181813  0.00243909 -0.00350844  0.00355482  -0.00567117  0.00528272
 0.17097997 -0.07827001  0.03876161 -0.01983591  0.00923463 -0.00347969  0.00462897 -0.00662042  0.00723530  -0.01349592  0.01117405
 0.27295422 -0.13777234  0.06941787 -0.03575156  0.01664076 -0.00626030  0.00844154 -0.01218592  0.01181080  -0.01686863  0.01716194
 0.33143459 -0.19342371  0.10043557 -0.05192121  0.02427131 -0.00916484  0.01206175 -0.01713412  0.02054481  -0.04454231  0.03315634
 0.21276137 -0.10527021  0.05144041 -0.02660207  0.01225736 -0.00455853  0.00665125 -0.01007427  0.00314482   0.02100291 -0.00090062
 0.03710620  0.30888027 -0.24532431  0.14255702 -0.06807363  0.02563916 -0.03600582  0.05350846 -0.03572032  -0.01036056 -0.04225762
 0.00104674  0.59846472 -0.62884519  0.38850449 -0.19104317  0.07312388 -0.09423378  0.13307262 -0.19728765   0.54627663 -0.35882831
-0.00076332  0.24264620 -0.15260686  0.09691658 -0.04520358  0.01610795 -0.03168295  0.05350078  0.08670696  -0.66960202  0.28729904
 0.00066726  0.01256786  0.86199610 -0.98531932  0.55882957 -0.21715887  0.32195268 -0.50305820  0.23996302   0.61481704  0.24415533
-0.00052902  0.00066587  0.47867199 -0.59839092  0.37402265 -0.15536354  0.16265304 -0.18663915  0.82069652  -3.61233088  1.63623371
 0.00035148 -0.00027209  0.02044011  1.01769403 -0.95195961  0.42595109 -0.53295109  0.80562072 -2.25082061   9.31961591 -6.34326855
-0.00019559 -0.00004835  0.00660653  0.60317448 -0.83055424  0.39262694 -0.74316174  1.32154062  0.72452507 -11.74933430  9.41747449
 0.00009640  0.00005168 -0.00297753  0.01156449  1.04853427 -0.68980893  1.74006233 -4.42828618  3.28604959   9.17600895 -8.95542564
-0.00004571 -0.00002073  0.00124239  0.00699820  0.62285664 -0.65605001  0.01216290  4.24819013 -5.89209645  -4.99104390  6.83132316
 0.00001988  0.00001079 -0.00055452 -0.00280340 -0.01099708  0.76071770 -2.09059396 -1.10327803  5.91997354   1.55569264 -4.99229396
-0.00000979 -0.00000581  0.00027691  0.00136207  0.01326628  0.68902780  1.13664074 -1.67462947 -4.77310720   0.77107075  4.75539567
 0.00000495  0.00000290 -0.00013935 -0.00070430 -0.00674091 -0.00552595  0.44941096  1.77557837  2.34001767  -2.22427336 -4.56158100
-0.00000147 -0.00000087  0.00004130  0.00020877  0.00202646  0.01601970  0.01052843 -0.16205163 -0.06564402   1.62517202  2.37013913
  6
 -3528.1730   -646.3501   -160.5461    -39.3373     -7.8087     -0.9369
*  p-type ANO's, max 10 functions can be used
   22   10
20780574.8 3966882.23 938439.150 254338.540 76604.5849
25275.7035 9089.11938 3546.59715 1487.69900 661.872396
308.405652 148.782166 72.0945745 36.3624884 18.2198161
9.01175856 4.40308316 1.99686253 0.88729319 0.28721899
0.09498378 0.03799351
  0.00003720 -0.00001938  0.00000985 -0.00000434  0.00000136 -0.00000193  0.00000299 -0.00000323  0.00000633 -0.00001274
  0.00009317 -0.00004860  0.00002471 -0.00001090  0.00000340 -0.00000485  0.00000750 -0.00000817  0.00001604 -0.00003072
  0.00026799 -0.00014003  0.00007124 -0.00003140  0.00000980 -0.00001399  0.00002162 -0.00002324  0.00004535 -0.00009499
  0.00072266 -0.00037856  0.00019272 -0.00008503  0.00002653 -0.00003779  0.00005848 -0.00006439  0.00012703 -0.00022659
  0.00200330 -0.00105418  0.00053717 -0.00023675  0.00007391 -0.00010572  0.00016314 -0.00017250  0.00033391 -0.00077612
  0.00566793 -0.00300019  0.00153128 -0.00067653  0.00021100 -0.00029986  0.00046495 -0.00052336  0.00104322 -0.00157893
  0.01628202 -0.00871424  0.00445864 -0.00196520  0.00061390 -0.00088062  0.00135617 -0.00139492  0.00266432 -0.00725346
  0.04605838 -0.02505459  0.01287377 -0.00570259  0.00177803 -0.00251953  0.00391704 -0.00453425  0.00915470 -0.01093410
  0.12036863 -0.06758069  0.03498956 -0.01544858  0.00483140 -0.00695480  0.01068524 -0.01063052  0.01999059 -0.06483816
  0.25975997 -0.15239259  0.07984094 -0.03559380  0.01109636 -0.01565179  0.02445132 -0.02961235  0.06097138 -0.04421227
  0.38531333 -0.23602332  0.12499501 -0.05523685  0.01733402 -0.02529206  0.03850136 -0.03315914  0.05772703 -0.34610802
  0.29462646 -0.09565489  0.03415658 -0.01438138  0.00420545 -0.00451997  0.00850390 -0.03144455  0.07956500  0.46327809
  0.07452504  0.39423302 -0.32172705  0.16110777 -0.05075507  0.06942360 -0.11346255  0.18520439 -0.43557272 -0.47348980
  0.00052199  0.56078217 -0.47416390  0.22760351 -0.07350386  0.11445574 -0.16953569  0.05330831  0.02752757  3.14131088
  0.00101408  0.17515405  0.23893068 -0.17219216  0.06121264 -0.10911189  0.16127792  0.07298092 -0.31494355 -7.42312891
 -0.00063167  0.00809382  0.73744537 -0.59806565  0.20183582 -0.26998648  0.49231194 -1.13863947  3.08079259  8.90515627
  0.00027467  0.00073758  0.25798041  0.02279472 -0.01617987 -0.01762146 -0.12357014  1.38550386 -5.70149644 -6.65760722
 -0.00011608 -0.00030461  0.00902819  0.78764763 -0.39793698  0.86186720 -1.59458596  0.15756585  5.53083096  3.60331571
  0.00005026  0.00005752  0.00123437  0.35182458 -0.09207061 -0.48369449  2.03667654 -1.55011271 -3.38609372 -1.54161638
 -0.00001610 -0.00002087 -0.00036871  0.01559567  0.65830697 -0.88857040 -0.74307680  2.04532841  1.63850321  0.54325466
  0.00000755  0.00001123  0.00014071 -0.00041944  0.47851143  0.74021938 -0.65992733 -2.28536701 -1.07664780 -0.27905564
 -0.00000288 -0.00000386 -0.00005853  0.00030343  0.03119380  0.39953721  1.00874804  1.43972357  0.51969721  0.11393388
  5
   -553.7586   -133.7023    -30.3403     -5.0980     -0.3810
*  d-type ANO's, max 9 functions can be used
   16   9
10191.7717 4266.64543 1837.48088 814.707079 370.448237
175.401417 85.6966876 42.9487514 21.5308609 10.6622312
5.24307240 2.38072272 1.04856027 0.41161350 0.16464540
0.06585816
  0.00037315 -0.00020147  0.00007742 -0.00004894  0.00008043 -0.00010985  0.00015084 -0.00023155  0.00016888
  0.00104659 -0.00056297  0.00021198 -0.00013582  0.00022867 -0.00021555  0.00011494 -0.00032954  0.00226565
  0.00516187 -0.00280819  0.00108167 -0.00068354  0.00112302 -0.00155285  0.00216590 -0.00330169  0.00209846
  0.02138057 -0.01166657  0.00443219 -0.00282986  0.00473451 -0.00508722  0.00440265 -0.00900892  0.03606500
  0.07757976 -0.04313498  0.01663573 -0.01054804  0.01744392 -0.02291332  0.02966381 -0.04749841  0.06057134
  0.20967285 -0.11817947  0.04523032 -0.02891525  0.04853681 -0.05374561  0.04995566 -0.09951970  0.36833947
  0.37594771 -0.20856012  0.08067409 -0.05094762  0.08312900 -0.11232433  0.15246369 -0.22657338  0.05957482
  0.36689919 -0.13607529  0.04327930 -0.02718096  0.04252766 -0.00874931 -0.07427604  0.09384076  0.32800725
  0.14505169  0.25035219 -0.12751112  0.08821836 -0.16739080  0.15933710 -0.06051731  0.31676881 -2.76532856
  0.01445582  0.53687903 -0.27065566  0.17438780 -0.27153152  0.44992575 -0.78147039  0.88435367  4.54011431
  0.00100085  0.31922496 -0.03791691  0.01155493  0.03311723 -0.50359513  1.50855447 -2.70837967 -3.96878468
 -0.00022796  0.04643339  0.45965515 -0.44616437  1.01851380 -0.80054050 -0.89925673  3.23659979  2.44195336
  0.00012192 -0.00113473  0.52773500 -0.20171057 -0.74471685  1.73522295 -0.26440108 -2.65109751 -1.29636281
 -0.00005548  0.00059491  0.17071706  0.62798803 -0.62146086 -1.43328774  1.24545587  1.94372782  0.66008165
  0.00002709 -0.00030395  0.00063449  0.46418023  0.84535521  0.29817905 -1.77821924 -1.43110008 -0.36370568
 -0.00000900  0.00009409  0.00365311  0.05690936  0.15162451  0.57772853  1.32431551  0.72754529  0.14653803
  3
   -105.7813    -19.7313     -1.8331
*  f-type ANO's, max 6 functions can be used
   12    6
661.872396 308.405652 148.782166 72.0945745 36.3624884
18.2198161 9.01175856 4.40308316 1.99686253 0.79874501
0.31949800 0.12779920
  0.00117744 -0.00040974  0.00027118 -0.00055599  0.00102007 -0.00077109
  0.00450733 -0.00158798  0.00103953 -0.00016131 -0.00269203  0.00242831
  0.02382432 -0.00832930  0.00551624 -0.00963136  0.01485297 -0.00973457
  0.08016081 -0.02811437  0.01836808 -0.01212637 -0.01596678  0.01640277
  0.19996300 -0.07160511  0.04842376 -0.08306881  0.12648973 -0.12365311
  0.34301718 -0.12815184  0.09201592 -0.08816143 -0.00596932 -0.13536479
  0.36801904 -0.12824001  0.09654021 -0.25970807  0.54459358 -0.57848033
  0.22719693  0.03892841 -0.05109615  0.38531093 -1.17504920  1.95016541
  0.06154711  0.54717376 -0.56154527  0.64924594  0.57298004 -2.14051445
  0.00173559  0.46494759  0.10116401 -1.19763454  0.46955309  1.68702577
  0.00059790  0.11114545  0.76487687  0.42529389 -1.19216359 -1.28428383
 -0.00021549  0.02677672  0.16936766  0.47635308  1.11067539  0.71896344
  1
     -8.2160
*  g-type ANO's, max 4 functions can be used
    4    4
1.863050 0.745220 0.298088 0.119235
  0.60332910 -0.78800957  0.78374559 -0.25313800
  0.41421298  0.39507066 -1.36750847  0.67206517
  0.20949740  0.61480558  0.93421745 -1.16394250
  0.00644956  0.05828034  0.15814067  1.27861276
  0
************************************************************************
/Rn.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g.
B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
J. Phys. Chem. A 108, 2851 (2004)
************************************************************************
* Rn Radon atom                                                        *
* Relativistic Contraction based on CASSCF/CASPT2 using the            *
* Douglas-Kroll Hamiltonian.                                           *
* Active space 6p orbitals. 5d and 6s correlated in CASPT2             *
* Basic primitive:  23s21p14d9f from  K. Faegri                        *
*                                                                      *
* Augmented: 2s with exponent 0.40x lowest exponent                    *
*            1p with exponent 0.40x lowest exponent                    *
*            2d with exponent 0.40x lowest exponent                    *
*            3f with exponent 0.40x lowest exponent                    *
*            4g with exponents CASPT2 optimized                        *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Rn(1S,s2p6)  0.000  CASPT2  1/4  		       *
*              Rn+(2P,s2p5) 0.000  CASPT2  1/4   		       *
*              Rn(1S,s2p6)  0.010  CASPT2  1/2                         *
*                                                                      *
* Contraction range: 6s5p3d1f - 11s10p9d6f4g                           *
* Results(eV)                                                          *
* Contraction           CASPT2(Rn,1S)        IP                        *
* MB: 6s5p3d1f         -23533.2684412085   11.338	 	       *
* DZP:7s6p4d2f1g       -23533.7409668785   11.534        	       *
* TZP:8s7p5d3f2g       -23533.8898468648   11.653        	       *
* QZP:9s8p6d4f3g       -23533.9238629351   11.684        	       *
* large:11s10p9d6f4g   -23533.9367637143   11.692        	       *
* Primitive:           -23533.9375043244   11.693        	       *
* Expt (J averaged).    	           12.023                      *
*                                                                      *
* The above values can be used to check convergence, but simple        *
* J-averaging does not work here. If we instead compute the SO energy  *
* of the positive ion we obtain (largest basis set)                    *
* 2P J=3/2   0.000	   IP(1S, to 2P, J=3/2): 10.58 (10.75)         *
*    J=1/2   3.391(3.830)  Expt data within parenthesis	               *
* Note: The methods used are becoming less accurate, large SOC effects *
************************************************************************
Options
OrbitalEnergies
EndOptions
   86.00   4
*  s-type ANO's, max 11 functions can be used
   25   11
53906998.6 13211335.7 3995976.02 1310099.79 459557.010
169508.806 65334.4502 26060.0349 10666.9209 4472.08759
1927.32308 855.012257 388.850691 184.095581 89.9567167
45.1104152 22.6717944 11.2571232 5.55890182 2.54757661
1.13678967 0.45095342 0.16386943 0.06554777 0.02621911
 0.00155447 -0.00062410  0.00030220 -0.00015431  0.00007246 -0.00002814  0.00003781 -0.00005383  0.00005215 -0.00007846   0.00009848
 0.00176879 -0.00071184  0.00034482 -0.00017609  0.00008269 -0.00003211  0.00004316 -0.00006146  0.00005938 -0.00008872   0.00011176
 0.00470629 -0.00189697  0.00091918 -0.00046941  0.00022045 -0.00008560  0.00011501 -0.00016371  0.00015890 -0.00024002   0.00030058
 0.00795926 -0.00322456  0.00156375 -0.00079883  0.00037515 -0.00014565  0.00019588 -0.00027892  0.00026888 -0.00039958   0.00050489
 0.01594307 -0.00650249  0.00315718 -0.00161303  0.00075766 -0.00029422  0.00039508 -0.00056230  0.00054807 -0.00083617   0.00104168
 0.02855539 -0.01179468  0.00573840 -0.00293409  0.00137809 -0.00053501  0.00072023 -0.00102594  0.00098219 -0.00143504   0.00183041
 0.05310453 -0.02235724  0.01091498 -0.00558316  0.00262371 -0.00101911  0.00136638 -0.00194382  0.00191624 -0.00300058   0.00368817
 0.09552313 -0.04157164  0.02040673 -0.01046037  0.00491507 -0.00190787  0.00257477 -0.00367100  0.00345473 -0.00483071   0.00631428
 0.16970250 -0.07795523  0.03865471 -0.01984042  0.00933519 -0.00362817  0.00484775 -0.00689032  0.00696462 -0.01151098   0.01377332
 0.27013325 -0.13653736  0.06886180 -0.03556633  0.01673508 -0.00649451  0.00881748 -0.01259856  0.01137239 -0.01412070   0.01976988
 0.32983216 -0.19185629  0.09962539 -0.05164616  0.02439376 -0.00949976  0.01253273 -0.01775532  0.01958251 -0.03795875   0.04210785
 0.21631955 -0.10831079  0.05314213 -0.02755183  0.01285988 -0.00494002  0.00732232 -0.01072026  0.00374876  0.01806373  -0.00686899
 0.04005715  0.29735931 -0.23633819  0.13772143 -0.06654200  0.02586464 -0.03685678  0.05370545 -0.03389068 -0.01356546  -0.02941767
 0.00088783  0.59809384 -0.62408157  0.38614646 -0.19174434  0.07569249 -0.09731984  0.13851576 -0.18669209  0.46760618  -0.47865488
-0.00054980  0.25275270 -0.17656770  0.11448087 -0.05525596  0.02067952 -0.04040094  0.06092223  0.06956885 -0.56980162   0.44796099
 0.00051626  0.01384073  0.84927183 -0.96664074  0.55504253 -0.22287466  0.33745215 -0.51474369  0.24025988  0.57795022   0.00049077
-0.00043267  0.00091251  0.49781280 -0.63954948  0.40371599 -0.17265633  0.17669416 -0.22639948  0.79059238 -3.21474657   2.61915745
 0.00029467 -0.00043339  0.02378444  0.99837920 -0.93973433  0.43469538 -0.53025436  0.85987535 -2.12854585  8.01092442  -8.59932911
-0.00016645  0.00004008  0.00688129  0.63085311 -0.88497235  0.43618855 -0.85687523  1.41881704  0.56908081 -9.78485886  12.29778062
 0.00008357  0.00000819 -0.00318511  0.01446451  1.04210501 -0.71506127  1.89677273 -4.78161353  3.38540500  7.15482534 -11.41964931
-0.00004003  0.00000016  0.00135004  0.00732855  0.64840890 -0.70558553 -0.00623531  4.74017032 -5.89674839 -3.22096623   8.38026752
 0.00001735  0.00000166 -0.00059946 -0.00297929 -0.00957021  0.80154495 -2.24639039 -1.55705002  5.84340462  0.08237544  -5.68477753
-0.00000844 -0.00000142  0.00029754  0.00142269  0.01318020  0.68656503  1.36660498 -1.34105574 -4.60261285  2.14818446   4.81904064
 0.00000421  0.00000065 -0.00014728 -0.00072730 -0.00659469 -0.01624448  0.30691091  1.59923362  2.06198456 -3.35199074  -4.13675776
-0.00000124 -0.00000020  0.00004341  0.00021454  0.00197207  0.01522176  0.02471617 -0.10182930  0.14764259  2.10190072   1.97624470
  6
 -3626.6529   -667.2514   -166.5369    -41.2514     -9.0645     -1.0684
*  p-type ANO's, max 10 functions can be used
   22   10
21090913.9 4082174.21 973721.997 265310.981 80164.2905
26485.3572 9521.06957 3709.86924 1553.34225 689.880621
320.976911 154.671987 74.9238811 37.7853013 18.9446130
9.38380881 4.59451014 2.09947010 0.94228224 0.31795968
0.10645885 0.04258354
  0.00003895 -0.00002034  0.00001038 -0.00000464  0.00000154 -0.00000251  0.00000365 -0.00000400  0.00000620 -0.00001363
  0.00009586 -0.00005011  0.00002558 -0.00001144  0.00000379 -0.00000617  0.00000901 -0.00000998  0.00001540 -0.00003236
  0.00027444 -0.00014371  0.00007340 -0.00003282  0.00001087 -0.00001774  0.00002578 -0.00002802  0.00004358 -0.00009918
  0.00073385 -0.00038529  0.00019691 -0.00008813  0.00002917 -0.00004749  0.00006954 -0.00007814  0.00011983 -0.00023672
  0.00201969 -0.00106518  0.00054491 -0.00024364  0.00008069 -0.00013197  0.00019085 -0.00020266  0.00031831 -0.00079349
  0.00567196 -0.00300912  0.00154185 -0.00069102  0.00022867 -0.00037139  0.00054767 -0.00063418  0.00096120 -0.00164369
  0.01619202 -0.00868503  0.00446128 -0.00199494  0.00066115 -0.00108459  0.00155554 -0.00158714  0.00253704 -0.00727259
  0.04559664 -0.02485539  0.01282098 -0.00576105  0.00190593 -0.00308607  0.00459456 -0.00552527  0.00825876 -0.01144434
  0.11897608 -0.06691129  0.03477801 -0.01557887  0.00516890 -0.00851184  0.01208772 -0.01173618  0.01921317 -0.06434378
  0.25736221 -0.15117190  0.07949367 -0.03594868  0.01189244 -0.01916345  0.02900116 -0.03699270  0.05415949 -0.04866156
  0.38454690 -0.23584376  0.12539365 -0.05623298  0.01871914 -0.03127392  0.04271566 -0.03294933  0.06076559 -0.34144309
  0.29789884 -0.10025270  0.03708778 -0.01590120  0.00496966 -0.00612346  0.01629578 -0.05426286  0.05754276  0.44384596
  0.07692494  0.38803964 -0.31842015  0.16196071 -0.05421761  0.08467641 -0.14636793  0.26540035 -0.36464672 -0.41418499
  0.00062933  0.56366865 -0.47959060  0.23423966 -0.08027872  0.14393304 -0.16777250 -0.03514443 -0.07367075  3.05614975
  0.00106748  0.17933703  0.23105421 -0.17123826  0.06488762 -0.13645741  0.12702822  0.27013176 -0.06794007 -7.39663451
 -0.00066777  0.00843153  0.74087693 -0.61269855  0.22080612 -0.33956692  0.73684370 -1.84375327  2.53404057  9.03354307
  0.00029743  0.00075405  0.26077731  0.02266267 -0.01859488 -0.01386199 -0.48200265  2.86796246 -5.13051688 -6.92959241
 -0.00012896 -0.00033170  0.00899581  0.79901207 -0.43611467  1.13509410 -1.53970028 -1.85183748  5.37164863  3.89627671
  0.00005674  0.00006483  0.00123007  0.34348155 -0.08852456 -0.81229105  2.52662633  0.11780289 -3.64158663 -1.74763829
 -0.00001877 -0.00002390 -0.00040719  0.01463706  0.69542119 -0.82395967 -1.69398991  1.10762209  2.09427263  0.65947138
  0.00000855  0.00001250  0.00014742  0.00004854  0.46385123  1.02943398  0.39241537 -1.91772952 -1.67589395 -0.35833240
 -0.00000320 -0.00000428 -0.00005999  0.00012004  0.00451007  0.08768166  0.47404428  1.53406859  0.98624598  0.16051793
  5
   -570.1309   -138.4849    -31.8553     -5.5414     -0.4280
*  d-type ANO's, max 9 functions can be used
   16   9
10666.9209 4472.08759 1927.32308 855.012257 388.850691
184.095581 89.9567167 45.1104152 22.6717944 11.2571232
5.55890182 2.54757661 1.13678967 0.45095342 0.18038136
0.07215254
  0.00036876 -0.00020023  0.00007909 -0.00004981  0.00008188 -0.00012047  0.00016004 -0.00022497  0.00016709
  0.00101972 -0.00055220  0.00021387 -0.00013632  0.00023351 -0.00021776  0.00010747 -0.00033327  0.00228092
  0.00501179 -0.00274182  0.00108566 -0.00068349  0.00112217 -0.00167890  0.00226903 -0.00315684  0.00198134
  0.02067671 -0.01135329  0.00443558 -0.00281862  0.00477355 -0.00524382  0.00439745 -0.00882684  0.03596484
  0.07522018 -0.04205057  0.01667309 -0.01052839  0.01745512 -0.02452998  0.03085942 -0.04555187  0.05896570
  0.20490259 -0.11621577  0.04574884 -0.02910709  0.04942694 -0.05640615  0.05117434 -0.09857796  0.37015574
  0.37221491 -0.20803386  0.08274993 -0.05208717  0.08499363 -0.12348296  0.16170312 -0.22079199  0.06228239
  0.37066638 -0.14319053  0.04765418 -0.02992101  0.04866215 -0.00700653 -0.08201034  0.08006932  0.34538470
  0.15127632  0.23857447 -0.12653063  0.08712016 -0.17124118  0.15887183 -0.05593177  0.33020254 -2.81922990
  0.01606167  0.53653970 -0.27961143  0.18099076 -0.27872839  0.51675734 -0.84344106  0.84535791  4.64133637
  0.00096560  0.32780291 -0.04816748  0.01909643  0.01215032 -0.61488271  1.71512284 -2.66358357 -4.10623720
 -0.00020406  0.04946142  0.46362693 -0.45544002  1.09369621 -0.75978441 -1.27356306  3.24651178  2.56894691
  0.00011259 -0.00116961  0.53069149 -0.21776355 -0.83745120  1.83965617  0.16611678 -2.70490389 -1.37475317
 -0.00005043  0.00059669  0.16467054  0.66673963 -0.58470207 -1.68681567  0.86542655  2.02137426  0.69508774
  0.00002464 -0.00030990  0.00000391  0.45339955  0.91587606  0.63081581 -1.55610281 -1.55610833 -0.38291611
 -0.00000813  0.00009519  0.00330294  0.02881246  0.06439731  0.38229106  1.32793963  0.85590549  0.15860106
  3
   -109.6931    -20.8951     -2.0917
*  f-type ANO's, max 6 functions can be used
   12    6
689.880621 320.976911 154.671987 74.9238811 37.7853013
18.9446130 9.38380881 4.59451014 2.09947010 .839788040
0.33591521 0.13436609
  0.00116444 -0.00041245  0.00027808 -0.00058764  0.00112661 -0.00053129
  0.00447862 -0.00158370  0.00110893  0.00002602 -0.00325919  0.00166723
  0.02374312 -0.00842763  0.00573546 -0.01007618  0.01616749 -0.00621829
  0.08026668 -0.02836450  0.01957196 -0.01045608 -0.02127175  0.01117510
  0.20091702 -0.07307495  0.05093900 -0.08705228  0.14006516 -0.09808948
  0.34502930 -0.13029166  0.09887986 -0.08239916 -0.01540736 -0.16491376
  0.36895941 -0.13134370  0.10059158 -0.28460472  0.62760957 -0.47300320
  0.22337493  0.05020286 -0.05714585  0.45469583 -1.43256825  1.77670346
  0.05792398  0.55422500 -0.61250223  0.58945490  0.94924499 -2.02696361
  0.00142097  0.45510701  0.18296415 -1.28634195  0.08306078  1.68220678
  0.00051854  0.11061708  0.78069918  0.66856410 -0.89814453 -1.40153559
 -0.00018900  0.01706069  0.07818194  0.32845714  1.04724880  0.88910765
  1
     -9.0645
*  g-type ANO's, max 4 functions can be used
    4    4
1.975334 0.790134 0.316053 0.126421
  0.54335543 -0.84397684  0.78285293 -0.20714891
  0.44819819  0.39114581 -1.40267165  0.57274231
  0.24970476  0.59964315  1.04558894 -1.06499372
 -0.00113168  0.02009608  0.05454944  1.28837721
  0
************************************************************************
/Fr.ano-rcc.Roos.28s25p17d12f2g.12s11p8d5f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Fr Francium atom                                                     *
* New relativistic Contraction of Knut Faegri primitive set            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 7s and 7p orbitals. 6p correlated in CASPT2             *
* Basic primitive: 25s21p14d9f - from  Knut Faegri                     *
* Augmented: 3s remove 2, add 5, scale factor 0.4                      *
*            3p remove 2, add 5, scale factor 0.4                      *
*            3d added, scale factor 0.4                                *
*            3f added, scale factor 0.4                                *
*            2g with exponent 1.25 times f (added 081216)              *
*                                                                      *
*                                                                      *
* ContFrction: State      Field  Method  Weight                        *
*              Fr(2S,s)   0.000  CASPT2  1/5                           *
*              Fr(2P,p)   0.000  CASPT2  1/5                           *
*              Fr(2D,d)   0.000  CASPT2  1/5                           *
*              Fr+(1S)    0.000  CASPT2  1/5                           *
*              Fr(2S,s)   0.001  CASPT2  1/5                           *
*                                                                      *
* Contraction range: 7s6p4d1f- 12s11p8d5f                              *
* Results(eV)                                                          *
* Contraction      CASPT2(Fr,2S)          IP       2D     2P           *
* DZ: 7s6p4d1f     -24227.7260320050     3.638    2.334   1.373        *
* DZP:8s7p5d2f     -24227.8461365822     3.861    2.165   1.525        *
* TZP:9s8p6d3f     -24227.8612678026     3.953    2.152   1.598        *
* QZP:10s9p7d4f    -24227.8649026713     3.975    2.143   1.611        *
* Large:12s11p8d5f -24227.8659281838     3.978    2.143   1.613        *
* Primitve         -24227.8662278837     3.978    2.144   1.613        *
* Expt.                                  3.942                         *
*                                                                      *
* The Fr dimer: CASSCF/CASPT2 results with 7s,7p active                *
*(2el/8 orb)   with and without counterpoise correction (CP).          *
* Contraction: 12s10p8d4f                                              *
* 6p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:       CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)        *
* Re(a)          5.039       5.044         4.653     4.664             *
* De(eV)         0.383       0.369         0.427     0.409             *
* D0(eV)         0.382       0.367         0.425     0.407             *
* dG(1/2)(cm-1)  28.73       28.64         32.95     32.83             *
************************************************************************
Options
OrbitalEnergies
EndOptions
   87.00   4
*  s-type ANO's, max 12 functions can be used
   28   12
54454690.9 13484523.6 4126956.97 1367732.73 484373.476
180062.990 69840.5972 27990.4160 11495.8488 4830.57837
2085.12306 926.385135 421.501089 199.452026 97.4330967
48.8899200 24.7013001 12.3175749 6.11916038 2.83981136
1.29220895 0.52733268 0.21185096 0.08474038 0.03389615
0.01355846 0.00542338 0.00216935
 0.00078772 -0.00031751  0.00015395 -0.00007884  0.00003740 -0.00001508  0.00000380 -0.00001749  0.00002150 -0.00002976  0.00002710  -0.00006875
 0.00210095 -0.00084839  0.00041147 -0.00021074  0.00009998 -0.00004030  0.00001017 -0.00004676  0.00005760 -0.00007972  0.00007196  -0.00018234
 0.00422117 -0.00170937  0.00082947 -0.00042484  0.00020157 -0.00008126  0.00002051 -0.00009425  0.00011574 -0.00016017  0.00014661  -0.00037209
 0.00829249 -0.00337354  0.00163822 -0.00083931  0.00039823 -0.00016052  0.00004051 -0.00018625  0.00022984 -0.00031818  0.00028503  -0.00072164
 0.01548588 -0.00634598  0.00308565 -0.00158114  0.00075030 -0.00030249  0.00007634 -0.00035082  0.00042956 -0.00059437  0.00055098  -0.00140062
 0.02856468 -0.01184801  0.00577237 -0.00296006  0.00140473 -0.00056622  0.00014290 -0.00065714  0.00081494 -0.00112862  0.00098960  -0.00249961
 0.05185567 -0.02192055  0.01071612 -0.00549757  0.00260976 -0.00105236  0.00026557 -0.00122003  0.00148220 -0.00205008  0.00196619  -0.00501917
 0.09360446 -0.04085836  0.02008135 -0.01032294  0.00490147 -0.00197555  0.00049863 -0.00229448  0.00287924 -0.00399114  0.00331932  -0.00833300
 0.16470759 -0.07574648  0.03759083 -0.01934986  0.00919499 -0.00370961  0.00093609 -0.00429694  0.00512921 -0.00708947  0.00731979  -0.01885056
 0.26353910 -0.13283685  0.06701389 -0.03469987  0.01650338 -0.00665132  0.00167915 -0.00773938  0.00998128 -0.01386169  0.01010976  -0.02495083
 0.32727613 -0.18878324  0.09792097 -0.05089654  0.02425959 -0.00980283  0.00247303 -0.01131839  0.01265907 -0.01745203  0.02295527  -0.06054213
 0.22741781 -0.12015635  0.06016363 -0.03135449  0.01489079 -0.00596619  0.00150928 -0.00708664  0.01226785 -0.01718503 -0.00422080   0.01744537
 0.04789800  0.26376683 -0.20909398  0.12200506 -0.05972546  0.02413737 -0.00610751  0.02860100 -0.04540184  0.06410785 -0.00489758   0.00011285
 0.00094091  0.59709556 -0.60962338  0.37631563 -0.18799232  0.07693028 -0.01941832  0.08851338 -0.08335479  0.11581566 -0.25678572   0.70674031
-0.00031906  0.28321693 -0.24640245  0.16537145 -0.08396895  0.03362940 -0.00857224  0.04224734 -0.11864495  0.16626918  0.22862096  -0.72946387
 0.00037044  0.01806800  0.80756185 -0.89949493  0.52264979 -0.21851296  0.05564717 -0.26733244  0.49674480 -0.72579743 -0.13203052   0.46669145
-0.00035046  0.00177909  0.55398554 -0.75164040  0.47418524 -0.20845346  0.05277655 -0.23301055 -0.02582093  0.06857129  1.62532055  -4.40876071
 0.00024958 -0.00101689  0.03552284  0.92124170 -0.84991275  0.40580534 -0.10398164  0.49155535 -0.10336742  0.29003406 -4.01416249  12.24068271
-0.00014557  0.00038062  0.00756305  0.71569819 -1.02126702  0.52960603 -0.14005472  0.70812914 -1.94486840  2.70412597  4.05671735 -16.27541136
 0.00007685 -0.00017523 -0.00369812  0.02585573  0.95723075 -0.68401057  0.19001610 -1.18590389  4.07995793 -7.51968733 -1.45964528  14.06884658
-0.00003922  0.00009378  0.00170755  0.00845197  0.74674955 -0.81987267  0.23813434 -1.09029920 -2.76081524  9.44776274 -1.22331127  -9.44584187
 0.00001899 -0.00004319 -0.00085428 -0.00397549 -0.00405467  0.72282926 -0.25992787  3.23753388 -1.20263404 -8.18970918  3.09945374   5.78308285
-0.00001045  0.00002303  0.00047962  0.00218524  0.01729720  0.76040828 -0.38648475 -1.73661004  4.32967181  5.92233333 -4.84037983  -4.16708357
 0.00000609 -0.00001349 -0.00027808 -0.00131173 -0.01032611  0.01161992 -0.11627939 -0.79375656 -4.38017855 -2.89136028  6.61690620   3.35826451
-0.00000356  0.00000786  0.00016279  0.00077032  0.00617074  0.02280153  0.73275636  0.51563134  1.88111052  0.11396142 -7.04671445  -2.45824149
 0.00000197 -0.00000435 -0.00009019 -0.00042751 -0.00345354 -0.01266614  0.51991805  0.25353258 -0.32622361  0.64353786  4.65305528   1.05089471
-0.00000092  0.00000204  0.00004224  0.00020053  0.00162393  0.00628233 -0.03412908  0.00543703  0.33733076 -0.07278508 -1.55677664  -0.03766709
 0.00000027 -0.00000059 -0.00001219 -0.00005789 -0.00046949 -0.00183100  0.01133105 -0.00065421 -0.09653462  0.02247429  0.46168404   0.03276859
  7
 -3726.8089   -688.7738   -172.8528    -43.3997     -9.1862     -1.3481     -0.1320
*  p-type ANO's, max 11 functions can be used
   25   11
22059071.3 4330633.46 1041846.32 285439.058 86520.7828
28615.0270 10276.6461 3994.98194 1668.21525 739.221522
343.322111 165.250133 80.1248785 40.4445894 20.3122035
10.0986372 4.97702486 2.28910027 1.04199889 0.41679956
0.16671982 0.06668793 0.02667517 0.01067007 0.00426803
  0.00002919 -0.00001528  0.00000783 -0.00000355  0.00000126 -0.00000025  0.00000158 -0.00000183  0.00000244 -0.00000272  0.00000535
  0.00009620 -0.00005039  0.00002582 -0.00001171  0.00000415 -0.00000083  0.00000520 -0.00000601  0.00000804 -0.00000911  0.00001788
  0.00026896 -0.00014115  0.00007236 -0.00003281  0.00001161 -0.00000231  0.00001460 -0.00001694  0.00002260 -0.00002488  0.00004906
  0.00072590 -0.00038192  0.00019593 -0.00008893  0.00003147 -0.00000627  0.00003943 -0.00004537  0.00006092 -0.00007047  0.00013780
  0.00197408 -0.00104326  0.00053574 -0.00024292  0.00008598 -0.00001713  0.00010829 -0.00012640  0.00016793 -0.00017878  0.00035470
  0.00550055 -0.00292410  0.00150388 -0.00068348  0.00024186 -0.00004815  0.00030222 -0.00034503  0.00046614 -0.00056367  0.00109509
  0.01557191 -0.00836685  0.00431414 -0.00195642  0.00069265 -0.00013804  0.00087549 -0.00103170  0.00136118 -0.00136703  0.00274395
  0.04364123 -0.02382294  0.01233216 -0.00561908  0.00198876 -0.00039576  0.00247582 -0.00279702  0.00381205 -0.00487917  0.00940517
  0.11395918 -0.06411262  0.03344160 -0.01519178  0.00538217 -0.00107321  0.00683372 -0.00814556  0.01065905 -0.00995069  0.02032108
  0.24891700 -0.14613498  0.07707489 -0.03533880  0.01251589 -0.00248926  0.01548825 -0.01720320  0.02380564 -0.03324115  0.06338010
  0.38098322 -0.23393794  0.12490233 -0.05683219  0.02016701 -0.00402829  0.02601416 -0.03225444  0.04093154 -0.02731248  0.05992054
  0.30863965 -0.11713148  0.04810439 -0.02133260  0.00739641 -0.00144152  0.00743600 -0.00284497  0.00939545 -0.05828829  0.09472064
  0.08605073  0.35930083 -0.29644984  0.15314122 -0.05522507  0.01095210 -0.06545027  0.06275187 -0.10138938  0.24736692 -0.45768377
  0.00123682  0.57429669 -0.49437533  0.24643338 -0.08947649  0.01803776 -0.12389449  0.17810727 -0.20541540 -0.05790753  0.02354138
  0.00125730  0.19991681  0.18041309 -0.14258486  0.05697374 -0.01185886  0.09757435 -0.19190581  0.20149239  0.32178394 -0.31072830
 -0.00079884  0.01031718  0.74479412 -0.62240943  0.24487995 -0.04871937  0.28004771 -0.21008641  0.45590929 -1.79152337  3.12017106
  0.00037647  0.00108897  0.29045470 -0.03160987 -0.00398169  0.00021238  0.04671697 -0.25259640 -0.02730417  2.79160076 -5.87839933
 -0.00017930 -0.00051800  0.01160383  0.80220509 -0.45900964  0.09864707 -0.82724936  1.68164879 -2.15355526 -2.02862423  6.07033694
  0.00009218  0.00016457  0.00157255  0.36687861 -0.15776337  0.02705212  0.15142494 -1.87485333  3.74712578  0.46404133 -4.45363290
 -0.00004200 -0.00008206 -0.00071615  0.01596247  0.60419944 -0.15447863  1.47303720  0.19075424 -3.71864119  0.91151989  2.95059420
  0.00002277  0.00004448  0.00035842  0.00215725  0.54011843 -0.13177643 -1.13722207  1.61143709  2.86880590 -2.08240652 -2.40344398
 -0.00001275 -0.00002477 -0.00020407 -0.00119689  0.05505578 -0.02628799 -0.39086758 -1.86647568 -1.34080586  3.11696411  2.16829021
  0.00000695  0.00001347  0.00011187  0.00067065  0.00688445  0.53935948  0.16304072  0.37899830 -0.23248187 -3.31374618 -1.73751036
 -0.00000334 -0.00000647 -0.00005376 -0.00033173 -0.00315394  0.55398766  0.27098775  0.33400708  0.53712198  1.96227316  0.81936363
  0.00000106  0.00000205  0.00001709  0.00010591  0.00113105  0.01095891  0.00057110  0.05655411  0.00680963 -0.25932719 -0.00585268
  5
   -586.9914   -143.5560    -33.5894     -6.1700     -0.6225
*  d-type ANO's, max 8 functions can be used
   17    8
11495.8488 4830.57837 2085.12306 926.385135 421.501089
199.452026 97.4330967 48.8899200 24.7013001 12.3175749
6.11916038 2.83981136 1.29220895 0.52733268 0.21093307
0.08437323 0.03374929
  0.00034749 -0.00018962  0.00007683 -0.00001350  0.00003724 -0.00004161  0.00003179 -0.00005067
  0.00094037 -0.00051300  0.00020399 -0.00003552  0.00009477 -0.00013864  0.00021264 -0.00020585
  0.00459517 -0.00252542  0.00102588 -0.00018043  0.00049823 -0.00054798  0.00039128 -0.00065566
  0.01887450 -0.01042869  0.00418206 -0.00073058  0.00197014 -0.00266140  0.00352631 -0.00374091
  0.06926023 -0.03887586  0.01581268 -0.00277788  0.00762580 -0.00882241  0.00774403 -0.01103351
  0.19266724 -0.10994908  0.04443753 -0.00777288  0.02100784 -0.02791628  0.03573799 -0.03889328
  0.36186534 -0.20408857  0.08333104 -0.01466667  0.04044106 -0.04563684  0.03646793 -0.05804834
  0.37960690 -0.15989651  0.05693890 -0.00975909  0.02565318 -0.04439288  0.08519795 -0.07984235
  0.16809581  0.20374691 -0.11404366  0.02043136 -0.05342391  0.09319642 -0.17853977  0.15462991
  0.02101790  0.53021991 -0.28512848  0.05233346 -0.14975435  0.14274047 -0.02612532  0.21927739
  0.00088121  0.35593463 -0.08360707  0.01163399 -0.02236609  0.12853142 -0.43021688  0.21932947
 -0.00009658  0.06097035  0.44093444 -0.09490649  0.25758583 -0.61299663  1.53187019 -1.80079087
  0.00006974 -0.00125048  0.54723043 -0.12429690  0.40733573 -0.17921595 -1.55429473  2.68681874
 -0.00003256  0.00077829  0.17992346  0.10233531 -0.63024302  1.47409364  0.35070165 -2.53077700
  0.00001791 -0.00042689  0.00055262  0.28188224 -0.56528743 -1.25774704  0.98103939  2.25530937
 -0.00000830  0.00018847  0.00443402  0.12801161  0.09614011 -0.13546051 -1.70769602 -1.79442152
  0.00000280 -0.00006335 -0.00150315  0.74345176  0.50505029  0.45151018  0.98381896  0.81248203
  3
   -113.8686    -22.2730     -2.5412
*  f-type ANO's, max 5 functions can be used
   12    5
739.221522 343.322111 165.250133 80.1248785 40.4445894
20.3122035 10.0986372 4.97702486 2.28910027 0.91564011
0.36625604 0.14650242
  0.00107936 -0.00011556  0.00014020 -0.00007871  0.00048997
  0.00417835 -0.00012345 -0.00018445 -0.00003353  0.00350454
  0.02235899 -0.00212027  0.00229540 -0.00145408  0.01176937
  0.07649425 -0.00395847  0.00046254 -0.00225734  0.05494867
  0.19491138 -0.01753564  0.01782440 -0.01142471  0.10252663
  0.34154748 -0.01493350 -0.00318871 -0.00643435  0.28506851
  0.37129987 -0.04061776  0.05555640 -0.02588680  0.16153595
  0.22956458  0.03584582 -0.07461136  0.02458059 -0.22788169
  0.06076765 -0.06317239  0.23451419 -0.29604136 -1.12330433
  0.00141219  0.33842403 -0.82784046  1.41351040  0.83310882
  0.00053120  0.71991489  0.06398543 -1.71068575 -0.36501860
 -0.00019707  0.08233357  0.85950411  1.09901100  0.14220732
  1
    -10.1220
*  g-type ANO's, max 2 functions can be used
    2    2
12.62 0.4578
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Ra.ano-rcc.Roos.28s25p17d12f2g.12s11p8d5f2g.
B. O. Roos, V. Veryazov and P.-O. Widmark
Theor. Chem. Acc. 111, 345 (2004)
************************************************************************
* Ra Radium atom                                                       *
* New relativistic Contraction of Knut Faegri primitive set            *
* based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 7s and 7p orbitals. 6p correlated in CASPT2             *
* Basic primitive: 25s21p14d9f - from  Knut Faegri                     *
* Augmented: 3s with exponent 0.40x lowest exponent                    *
*            3p with exponent 0.40x lowest exponent                    *
*            3d three diffuse 0.40x lowest exponent                    *
*            3f  with exponent 4/3 most prominent d                    *
*            2g with exponent 1.25 times f (added 081216)              *
*                                                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Ra(1S,s2)  0.000  CASPT2  1/8                           *
*              Ra(3P,sp)  0.000  CASPT2  1/8                           *
*              Ra(3D,sd)  0.000  CASPT2  1/8                           *
*              Ra+(2S,s)  0.000  CASPT2  1/8                           *
*              Ra(1S,s2)  0.001  CASPT2  1/2                           *
*                                                                      *
* Contraction range: 8s7p4d1f - 13s12p8d5f                             *
* Results(eV)                                                          *
* Contraction      CASPT2(Ra,1S)          IP       3D     3P           *
* DZP:8s7p5d2f      -24941.8946672402   5.066    1.891  1.827          *
* TZP:9s8p6d3f      -24941.9081019512   5.096    1.803  1.845          *
* QZP:10s9p7d4f     -24941.9120169183   5.109    1.809  1.849          *
* Large:14s12p8d5f  -24941.9132411643   5.110    1.807  1.850          *
* Expt.                                 5.277    1.769  1.908          *
*                                                                      *
* The Ra dimer: CASSCF/CASPT2 results with 7s,7p,7s',7p' active        *
*(4el/16 orb)   with and without counterpoise correction (CP).         *
* Contraction: 12s10p8d4f                                              *
* 6p correlated at the CASPT2 level, no level shift, Focktype=G1       *
*                                                                      *
* Method:       CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP)   Expt.*
* Re(a)           5.642        5.651       5.453        5.478          *
* De(eV)          0.065        0.064       0.084        0.081          *
* D0(eV)          0.064        0.063       0.083        0.079          *
* dG(1/2)(cm-1)   16.89        16.74       17.49        17.04          *
* Comment: the primitive basis set gives Re=5.541 A, De=0.091 eV.      *
*          (only 7s,7p active).                                        *
************************************************************************
Options
OrbitalEnergies
EndOptions
   88.00   4
*  s-type ANO's, max 12 functions can be used
   28   12
54615913.6 13644310.6 4219580.99 1412175.85 504524.424
188914.813 73701.6788 29665.5588 12219.0530 5143.37479
2222.37804 988.070486 449.738369 212.704692 103.893965
52.1655431 26.4523340 13.2328053 6.60443170 3.09817516
1.43050056 0.59709850 0.25395639 0.10158256 0.04063302
0.01625321 0.00650128 0.00260051
 0.00082333 -0.00033357  0.00016196 -0.00008318  0.00003984 -0.00001675  0.00000506 -0.00001008  0.00001711 -0.00001991   0.00003139 -0.00001925
 0.00218019 -0.00088494  0.00042981 -0.00022076  0.00010575 -0.00004445  0.00001344 -0.00002676  0.00004541 -0.00005302   0.00008364 -0.00005056
 0.00433404 -0.00176415  0.00085726 -0.00044034  0.00021095 -0.00008867  0.00002680 -0.00005337  0.00009057 -0.00010526   0.00016581 -0.00010250
 0.00844309 -0.00345254  0.00167898 -0.00086267  0.00041329 -0.00017371  0.00005251 -0.00010457  0.00017747 -0.00020774   0.00032803 -0.00019584
 0.01563262 -0.00643862  0.00313510 -0.00161111  0.00077191 -0.00032450  0.00009807 -0.00019532  0.00033142 -0.00038355   0.00060332 -0.00038057
 0.02861806 -0.01192880  0.00581991 -0.00299301  0.00143420 -0.00060281  0.00018221 -0.00036291  0.00061597 -0.00072608   0.00114929 -0.00066299
 0.05156526 -0.02189700  0.01071879 -0.00551482  0.00264310 -0.00111134  0.00033584 -0.00066888  0.00113477 -0.00129846   0.00203461 -0.00135344
 0.09246232 -0.04051835  0.01993975 -0.01027905  0.00492854 -0.00207143  0.00062624 -0.00124731  0.00211779 -0.00253836   0.00404032 -0.00214070
 0.16186219 -0.07461510  0.03706512 -0.01913365  0.00917848 -0.00386108  0.00116657 -0.00232347  0.00394019 -0.00439451   0.00682624 -0.00508921
 0.25878698 -0.13038120  0.06581288 -0.03416613  0.01641151 -0.00689757  0.00208618 -0.00415558  0.00706209 -0.00879592   0.01417164 -0.00604780
 0.32493308 -0.18638781  0.09661957 -0.05035335  0.02421701 -0.01020244  0.00308040 -0.00613546  0.01038820 -0.01053451   0.01580602 -0.01701627
 0.23409125 -0.12645621  0.06382762 -0.03336325  0.01604730 -0.00671292  0.00203918 -0.00406365  0.00697217 -0.01251519   0.02199366  0.00700640
 0.05390426  0.24174069 -0.19190179  0.11222383 -0.05558901  0.02343661 -0.00711954  0.01420735 -0.02438203  0.04079209  -0.07098371 -0.01261936
 0.00090535  0.59378051 -0.59763868  0.36881383 -0.18559322  0.07917650 -0.02389598  0.04767456 -0.08055006  0.06166367  -0.08199668  0.20549253
 0.00000600  0.30361134 -0.28936638  0.19597658 -0.10170467  0.04278774 -0.01315833  0.02630434 -0.04625641  0.13741884  -0.25914033 -0.22948785
 0.00012622  0.02183664  0.77374265 -0.85117727  0.50020818 -0.21835755  0.06690379 -0.13453675  0.23472011 -0.47460447   0.86858586  0.31920459
-0.00018552  0.00225138  0.59125115 -0.82073885  0.52004343 -0.23796306  0.07176665 -0.14434135  0.24161977  0.10957116  -0.37370659 -1.60965459
 0.00014592 -0.00134941  0.04548791  0.86142202 -0.78948963  0.39334206 -0.11985498  0.24719299 -0.43007702 -0.20197473   0.57377649  3.52653298
-0.00008752  0.00059007  0.00787283  0.77180781 -1.10964095  0.60365476 -0.19398600  0.40018506 -0.72391756  2.25156208  -4.38858020 -3.74684435
 0.00004833 -0.00029840 -0.00398600  0.03615695  0.89502012 -0.67014765  0.22830021 -0.51628238  1.05700665 -4.16497599   9.81663917  2.06766887
-0.00002582  0.00016197  0.00193085  0.00899644  0.81173797 -0.92627774  0.32234403 -0.74237833  1.43640336  2.70709983 -11.81097897 -0.22634564
 0.00001310 -0.00007955 -0.00101790 -0.00451604  0.00334930  0.70943212 -0.29273006  1.29526076 -4.33924563  1.44997435  10.52538563 -1.06124229
-0.00000723  0.00004317  0.00057297  0.00253516  0.01876709  0.79942862 -0.57700409  0.52041751  3.72091588 -5.12344421  -8.29183410  2.02646516
 0.00000393 -0.00002349 -0.00031027 -0.00141667 -0.01022288  0.02423191  0.02852732 -1.67364632 -0.23174714  6.72067479   5.76054565 -3.25867599
-0.00000224  0.00001337  0.00017746  0.00081451  0.00600644  0.01712196  0.94025163 -0.29153641 -2.25647734 -5.88499770  -3.48428216  5.04762572
 0.00000123 -0.00000734 -0.00009741 -0.00044837 -0.00335593 -0.00894471  0.26104134  1.34840421  1.89447954  3.23063916   1.32853140 -6.37414872
-0.00000057  0.00000342  0.00004548  0.00020963  0.00157304  0.00454826 -0.01626995 -0.19361781 -0.36961759 -0.90870231  -0.10615164  4.90745941
 0.00000017 -0.00000099 -0.00001311 -0.00006045 -0.00045440 -0.00133584  0.00375159  0.05436903  0.10580421  0.26356675   0.03445677 -1.33393714
 7
 -3829.3420   -710.8860   -179.3497    -45.6122     -9.9915     -1.6222     -0.1652
*  p-type ANO's, max 12 functions can be used
   25   11
22902995.9 4560028.17 1106448.31 304836.785 92710.0666
30701.9828 11019.2921 4275.16447 1780.81583 787.396157
365.046646 175.495360 85.1582236 43.0008059 21.6234842
10.7837034 5.34211442 2.47131293 1.13909808 0.41835769
0.15632849 0.06253140 0.02501256 0.01000502 0.00400201
  0.00002957 -0.00001551  0.00000798 -0.00000366  0.00000138 -0.00000042  0.00000124 -0.00000155  0.00000275 -0.00000194  0.00000611
  0.00009719 -0.00005102  0.00002624 -0.00001206  0.00000454 -0.00000139  0.00000407 -0.00000510  0.00000901 -0.00000645  0.00002043
  0.00026983 -0.00014191  0.00007302 -0.00003355  0.00001262 -0.00000388  0.00001133 -0.00001426  0.00002523 -0.00001760  0.00005547
  0.00072217 -0.00038077  0.00019606 -0.00009015  0.00003390 -0.00001042  0.00003036 -0.00003795  0.00006709 -0.00004886  0.00015542
  0.00194612 -0.00103060  0.00053119 -0.00024402  0.00009181 -0.00002823  0.00008263 -0.00010444  0.00018488 -0.00012528  0.00039250
  0.00537332 -0.00286232  0.00147748 -0.00068028  0.00025579 -0.00007861  0.00022846 -0.00028375  0.00050143 -0.00037983  0.00121853
  0.01509384 -0.00812461  0.00420465 -0.00193184  0.00072723 -0.00022365  0.00065683 -0.00083656  0.00148195 -0.00095491  0.00296108
  0.04208407 -0.02300838  0.01195231 -0.00551724  0.00207441 -0.00063741  0.00184588 -0.00227333  0.00401719 -0.00320631  0.01040257
  0.10988022 -0.06185798  0.03237754 -0.01490149  0.00561524 -0.00172746  0.00509479 -0.00655053  0.01161747 -0.00703321  0.02158883
  0.24183279 -0.14195670  0.07509898 -0.03488012  0.01311796 -0.00402976  0.01160480 -0.01409973  0.02493160 -0.02158101  0.07118397
  0.37750413 -0.23198908  0.12433371 -0.05733512  0.02166372 -0.00667145  0.01995367 -0.02645440  0.04695894 -0.02208564  0.06240978
  0.31730393 -0.13044236  0.05684908 -0.02580160  0.00945073 -0.00287373  0.00708303 -0.00506419  0.00818285 -0.03494704  0.12411241
  0.09421237  0.33478265 -0.27808903  0.14582095 -0.05568605  0.01709781 -0.04704868  0.05044044 -0.09118800  0.14438401 -0.53075402
  0.00194462  0.58152088 -0.50472272  0.25602427 -0.09957328  0.03086282 -0.09799598  0.14573096 -0.26169308  0.01010004  0.09895795
  0.00139384  0.21778080  0.13819754 -0.11833837  0.05251192 -0.01674197  0.06700329 -0.13648356  0.26481044  0.16177537 -0.56896815
 -0.00089104  0.01228663  0.74571191 -0.63052894  0.26203321 -0.08106405  0.21206026 -0.18629740  0.35904409 -1.03727491  3.76055206
  0.00042452  0.00133289  0.31530217 -0.07478675  0.02128527 -0.00699192  0.06288437 -0.21139645  0.27545065  1.32650805 -6.59131838
 -0.00019938 -0.00063562  0.01457990  0.80214439 -0.50870606  0.16825442 -0.63942624  1.20952735 -2.58405226 -0.31180808  6.34061287
  0.00009455  0.00020243  0.00140087  0.38846777 -0.15230692  0.04416438  0.10351209 -0.96213699  3.64835360 -0.82285445 -4.02689355
 -0.00003729 -0.00008695 -0.00059464  0.01882331  0.74927699 -0.31659913  1.19508874 -0.70996761 -2.93404211  1.52983203  2.11492707
  0.00002085  0.00004881  0.00031078 -0.00080982  0.44701358 -0.23399564 -1.01657234  2.22406491  1.97156853 -2.38010394 -1.55310476
 -0.00001264 -0.00002966 -0.00018816  0.00015941 -0.01868487  0.49199335 -0.60166212 -2.35258334 -0.67264928  3.32214455  1.32193041
  0.00000706  0.00001654  0.00010626 -0.00007117  0.02420423  0.62618225  0.71235697  0.87088473 -0.55395064 -3.65530221 -1.06310405
 -0.00000342 -0.00000801 -0.00005159  0.00002594 -0.01157057  0.08663720  0.21469834  0.35197181  0.82707374  2.59334867  0.62840853
  0.00000109  0.00000255  0.00001645 -0.00000737  0.00372112 -0.00074556 -0.01466913 -0.00812204 -0.15563834 -0.60940485 -0.12784084
  5
   -604.1352   -148.7303    -35.3633     -6.8084     -0.8085
*  d-type ANO's, max 8 functions can be used
   17    8
12219.0530 5143.37479 2222.37804 988.070486 449.738369
212.704692 103.893965 52.1655431 26.4523340 13.2328053
6.60443170 3.09817516 1.43050056 0.59709850 0.241046
0.097309 0.039283
  0.00033499 -0.00018373  0.00007623 -0.00001881  0.00003625 -0.00003744  0.00003229 -0.00004519
  0.00088989 -0.00048878  0.00019925 -0.00004825  0.00008824 -0.00010082  0.00015120 -0.00028502
  0.00433381 -0.00239341  0.00099559 -0.00024603  0.00047519 -0.00048782  0.00040223 -0.00054206
  0.01771253 -0.00984617  0.00404640 -0.00098603  0.00183422 -0.00203010  0.00264395 -0.00470797
  0.06533562 -0.03684005  0.01534585 -0.00378123  0.00723688 -0.00755056  0.00707785 -0.01051870
  0.18433858 -0.10581343  0.04383303 -0.01070393  0.01998389 -0.02195427  0.02760883 -0.04840146
  0.35407114 -0.20122277  0.08417080 -0.02079464  0.04004819 -0.04161313  0.03702163 -0.05478796
  0.38479427 -0.17053006  0.06357473 -0.01511536  0.02717072 -0.03342960  0.06114181 -0.12690312
  0.18026668  0.17971412 -0.10589941  0.02631606 -0.04614883  0.05797385 -0.11427763  0.23438909
  0.02503654  0.52428043 -0.29018661  0.07546410 -0.15324489  0.15615516 -0.08390845  0.10628659
  0.00083061  0.37449333 -0.10798410  0.02099470 -0.02637607  0.05976901 -0.26612598  0.57558280
 -0.00000756  0.06956869  0.42735844 -0.12794312  0.23691410 -0.39029515  0.98160174 -2.47621615
  0.00003124 -0.00114226  0.55850717 -0.18432018  0.43795719 -0.37665076 -0.58238566  3.30265854
 -0.00001546  0.00086822  0.18683760  0.13668502 -0.65894637  1.42164171 -0.76956794 -2.70080932
  0.00000964 -0.00046892  0.00049786  0.38340379 -0.57233101 -1.00924456  1.85075408  1.95453299
 -0.00000440  0.00020764  0.00413438  0.34337692  0.39787358 -0.44116615 -2.11484613 -1.27038197
  0.00000148 -0.00006945 -0.00141575  0.41115665  0.46416790  0.79621688  1.19074397  0.53522424
  3
   -118.1213    -23.6813     -2.9973
*  f-type ANO's, max 5 functions can be used
   12    5
787.396157 365.046646 175.495360 85.1582236 43.0008059
21.6234842 10.7837034 5.34211442 2.47131293 0.98852517
0.32139400 0.12855780
  0.00101247 -0.00013882  0.00014314 -0.00016077  0.00052328
  0.00394738 -0.00008608 -0.00012867  0.00017150  0.00311566
  0.02126221 -0.00252060  0.00241043 -0.00273105  0.01221395
  0.07353835 -0.00401571  0.00125524 -0.00122660  0.05247258
  0.19025004 -0.02109846  0.01936135 -0.02154518  0.10603846
  0.33886202 -0.01533162  0.00177082  0.00004890  0.26903051
  0.37321912 -0.05274563  0.05875395 -0.06441110  0.19138133
  0.23419147  0.05572637 -0.08093522  0.09256481 -0.23909452
  0.06248645 -0.07720378  0.16934398 -0.32063040 -1.09673285
  0.00155107  0.42411760 -0.60721412  1.24076582  0.74448506
  0.00035274  0.69481213 -0.15029138 -1.45092168 -0.24734165
 -0.00014861  0.07234219  0.97476126  0.94551595  0.09988383
  1
  -11.2076
*  g-type ANO's, max 2 functions can be used
    2    2
13.48 0.4017
  1.0 0.0
  0.0 1.0
  0
************************************************************************
/Ac.ano-rcc.Roos.27s24p18d14f6g3h.13s11p10d8f6g3h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
Chem. Phys.Letters 409, 295-299 (2005).
************************************************************************
* Ac Actinium atom                                                     *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2             *
* Basic primitive: Widmark ANO-R                                       *
* Augmented: add 1 s, 0.40 scale factor                                *
*            add 1 p, 0.40 scale factor                                *
*            add 1 d, 0.40 scale factor                                *
*            add 1 f, 0.40 scale factor                                *
*            add 1 g, 0.40 scale factor                                *
*            add 3 h, 1.2* g-type                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Ac(2D,d2s2)  0.000  CASPT2  1/4                         *
*              Ac(4F,d2sp)  0.000  CASPT2  1/4                         *
*              Ac+(4F,d2s)  0.000  CASPT2  1/4                         *
*              Ac(2D,d2s2)  0.010  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 7s6p4d2f - 13s11p10d8f6g3h                        *
* Basis set convergence (no spin-orbit coupling):                      *
* Contraction         CASPT2 Ac(2D,ds2)  6d27s 4Fg 6d7s7p 4Fu    IP    *
*MB:7s6p4d2f	        -25677.91003039    1.340      1.913	4.957  *
*DZP:8s7p5d3f1g	        -25678.03631106    1.155      2.037	5.103  *
*TZP:9s8p6d4f2g1h       -25678.07060247    1.097      2.064	5.179  *
*QZP:10s9p7d5f3g2h      -25678.07911275    1.131      2.066	5.198  *
*large:13s11p10d8f6g3h  -25678.08388506    1.130      2.070	5.209  *
*primitive	       	-25678.08395291    1.125      2.070	5.209  *
*Expt. (J-average)                         1.180      1.804     5.00   *
*                                                                      *
* Calculation of the electronic spectrum including spin-orbit coupling *
* All states arising from the configurations (6d)1(7s)2 and (6d)2(7s)1 *
* are included (states of even parity) Basis set: 10s9p7d5f3g2h        *
* Experimental values from NIST within parentheses (in eV).            *
*----------------------------------------------------------------------*
*   1  2D 3/2  0.000(0.000)  Calculated IP: 5.376(5.17) eV	       *
*   5  2D 5/2  0.272(0.276)					       *
*  11  4F 3/2  0.977(1.142)					       *
*  15  4F 5/2  1.070(1.222)					       *
*  21  4F 7/2  1.211(1.352)					       *
*  29  4F 9/2  1.362(1.497)					       *
*  39  4P 1/2  1.500					               *
*  41  4P 3/2  1.625						       *
*  45  4P 5/2  1.635						       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   89.00   5
* s-type ANO's, max 13 functions can be used.
   27   13
54896170.3 13794859.8 4296528.25 1447636.85 520333.526
195791.710 76677.3661 30944.2394 12763.8485 5375.04555
2322.08324 1031.95864 469.477235 221.893472 108.356110
54.4154745 27.6239478 13.8538442 6.94021565 3.25180318
1.51736044 0.66226280 0.26241985 0.10496794 0.04198718
0.01679487 0.00671794
  0.00183661 -0.00074901  0.00036423 -0.00018759  0.00009075 -0.00003928  0.00001324 -0.00002090  0.00004565 -0.00004316  0.00006876 -0.00005236   0.00018051
  0.00191870 -0.00078449  0.00038165 -0.00019659  0.00009511 -0.00004116  0.00001388 -0.00002191  0.00004785 -0.00004535  0.00007227 -0.00005484   0.00018758
  0.00520403 -0.00213058  0.00103678 -0.00053405  0.00025837 -0.00011183  0.00003771 -0.00005951  0.00012994 -0.00012271  0.00019543 -0.00014915   0.00051654
  0.00831668 -0.00342267  0.00166696 -0.00085892  0.00041558 -0.00017984  0.00006064 -0.00009572  0.00020912 -0.00019852  0.00031651 -0.00023950   0.00081443
  0.01654787 -0.00685283  0.00334129 -0.00172188  0.00083316 -0.00036064  0.00012160 -0.00019192  0.00041889 -0.00039437  0.00062767 -0.00048155   0.00168618
  0.02867654 -0.01202321  0.00587435 -0.00302950  0.00146610 -0.00063440  0.00021394 -0.00033770  0.00073823 -0.00070436  0.00112424 -0.00084375   0.00281868
  0.05248269 -0.02239997  0.01097931 -0.00566464  0.00274184 -0.00118716  0.00040026 -0.00063168  0.00137750 -0.00128628  0.00204384 -0.00158981   0.00572706
  0.09224575 -0.04062808  0.02002024 -0.01034926  0.00501146 -0.00216812  0.00073128 -0.00115447  0.00252752 -0.00244111  0.00390639 -0.00287455   0.00918198
  0.16170834 -0.07482862  0.03721310 -0.01926332  0.00933237 -0.00404351  0.00136307 -0.00215095  0.00468086 -0.00429124  0.00679403 -0.00545142   0.02084973
  0.25648728 -0.12951342  0.06543363 -0.03405995  0.01652269 -0.00714576  0.00241113 -0.00380773  0.00836731 -0.00831308  0.01337909 -0.00940123   0.02669883
  0.32360240 -0.18520326  0.09600716 -0.05016248  0.02436363 -0.01058004  0.00356443 -0.00562245  0.01214445 -0.01040354  0.01624367 -0.01458967   0.06674438
  0.23557069 -0.12685927  0.06394841 -0.03348125  0.01625986 -0.00697013  0.00236080 -0.00373862  0.00855250 -0.01112262  0.01864768 -0.00800927  -0.01857763
  0.05672055  0.23506492 -0.18725056  0.10985768 -0.05497904  0.02377839 -0.00805654  0.01277646 -0.02911919  0.03627158 -0.06087238  0.02971272   0.01561653
  0.00053864  0.59169699 -0.59312375  0.36679700 -0.18644281  0.08217467 -0.02768724  0.04371339 -0.09297196  0.06610663 -0.09986151  0.12374624  -0.78394472
  0.00047884  0.30942321 -0.30046278  0.20392289 -0.10691917  0.04573059 -0.01565748  0.02497614 -0.06210684  0.11634367 -0.20184714  0.03436921   0.79242586
 -0.00025653  0.02338876  0.76249207 -0.83882003  0.49828446 -0.22276320  0.07614864 -0.12202394  0.28994381 -0.42101310  0.73302732 -0.30783874  -0.68163221
  0.00009236  0.00221875  0.60191061 -0.84086884  0.53963242 -0.25793565  0.08709622 -0.13778048  0.26934070  0.02122498 -0.12566471 -0.45608926   5.36208320
 -0.00003734 -0.00133551  0.04848357  0.84491937 -0.78534347  0.41118647 -0.14045124  0.22931594 -0.47712568  0.00095710  0.02303770  1.22186461 -14.15843260
  0.00002136  0.00058423  0.00807267  0.78787606 -1.13985049  0.63163682 -0.22700371  0.37258649 -0.96195425  1.87569592 -3.23972867  0.42395037  18.48347483
 -0.00001015 -0.00029837 -0.00414330  0.04019810  0.89938070 -0.68413838  0.26199123 -0.48712847  1.59430776 -3.92283121  8.06670274 -3.92532029 -15.97452987
  0.00000455  0.00016649  0.00206748  0.00855170  0.81793893 -1.02577172  0.40809389 -0.68692371  1.12391055  3.06245706 -9.78744684  6.29399468  10.78229535
 -0.00000213 -0.00007776 -0.00103192 -0.00417320  0.00371612  0.83223934 -0.40162058  1.15433927 -4.31194388  0.25076444  7.57511818 -6.52195359  -5.97050446
  0.00000107  0.00003756  0.00052314  0.00207985  0.01671067  0.80277697 -0.72731542  0.65017312  4.17996157 -3.47801540 -4.58922027  6.36718945   3.35288016
 -0.00000058 -0.00002109 -0.00029138 -0.00120961 -0.00953346 -0.04372802  0.37453183 -2.02002903 -1.32745804  5.17104817  2.04358799 -6.63912557  -2.18841073
  0.00000032  0.00001143  0.00015909  0.00066367  0.00527056  0.04360265  0.89231028  0.29105955 -1.15282111 -4.33990162  0.38006681  6.59576523   1.46311116
 -0.00000015 -0.00000533 -0.00007398 -0.00031002 -0.00248796 -0.01873927  0.09573094  1.02673532  1.16071410  1.49105013 -2.00052122 -5.37535349  -0.86718531
  0.00000004  0.00000153  0.00002131  0.00008938  0.00071926  0.00556948  0.00922523 -0.02809005 -0.02186237  0.41023825  1.51737502  2.46182708   0.31524245
  7
  -3934.4322   -733.5803   -185.9849    -47.8381    -10.7628     -1.8378     -0.1931
* p-type ANO's, max 11 functions can be used.
   24   11
23770799.3 4792928.26 1171896.04 324477.375 98972.6930
32810.8230 11767.7377 4556.29511 1893.14717 835.147666
386.447355 185.532997 90.0715986 45.4777817 22.8890394
11.4427767 5.69099320 2.64656509 1.23377508 0.46587055
0.18634822 0.07453929 0.02981572 0.01192628
  0.00004227 -0.00002221  0.00001146 -0.00000533  0.00000210 -0.00000071  0.00000187 -0.00000245  0.00000381 -0.00000227  0.00000884
  0.00009846 -0.00005180  0.00002674 -0.00001244  0.00000490 -0.00000166  0.00000435 -0.00000569  0.00000886 -0.00000534  0.00002095
  0.00027747 -0.00014623  0.00007551 -0.00003513  0.00001383 -0.00000467  0.00001232 -0.00001617  0.00002515 -0.00001491  0.00005766
  0.00072026 -0.00038057  0.00019666 -0.00009156  0.00003603 -0.00001218  0.00003200 -0.00004172  0.00006491 -0.00003955  0.00015707
  0.00193046 -0.00102439  0.00052991 -0.00024648  0.00009705 -0.00003282  0.00008665 -0.00011428  0.00017769 -0.00010346  0.00039284
  0.00527236 -0.00281430  0.00145791 -0.00067961  0.00026740 -0.00009038  0.00023674 -0.00030673  0.00047762 -0.00029841  0.00121407
  0.01470854 -0.00793176  0.00411967 -0.00191649  0.00075506 -0.00025537  0.00067682 -0.00089952  0.00139803 -0.00078885  0.00289911
  0.04079279 -0.02233860  0.01164470 -0.00544198  0.00214090 -0.00072354  0.00188760 -0.00242420  0.00378005 -0.00244495  0.01026265
  0.10645894 -0.05998222  0.03150363 -0.01468074  0.00579030 -0.00195890  0.00521618 -0.00699952  0.01087154 -0.00589914  0.02079368
  0.23575813 -0.13840879  0.07344688 -0.03453327  0.01358824 -0.00459140  0.01190218 -0.01507262  0.02357649 -0.01610836  0.07074948
  0.37421555 -0.23010807  0.12377060 -0.05780658  0.02286739 -0.00774322  0.02093725 -0.02896712  0.04482829 -0.02113506  0.06076317
  0.32449440 -0.14124666  0.06399290 -0.02957174  0.01135678 -0.00380840  0.00854088 -0.00702536  0.01139637 -0.02187591  0.13928913
  0.10158068  0.31370784 -0.26257734  0.13967130 -0.05579752  0.01885717 -0.04620341  0.05080020 -0.08360580  0.09136142 -0.53120412
  0.00270083  0.58648084 -0.51229469  0.26407462 -0.10776050  0.03672284 -0.10604435  0.16458976 -0.25447547  0.06245445  0.10510278
  0.00150579  0.23332349  0.10294481 -0.09804136  0.04708526 -0.01655789  0.06400290 -0.14102360  0.22773236  0.04430220 -0.72716088
 -0.00097464  0.01421716  0.74510685 -0.63773512  0.27786886 -0.09490477  0.22163191 -0.20361312  0.37878122 -0.64219893  4.14884500
  0.00047593  0.00155078  0.33613493 -0.11016862  0.04079840 -0.01430726  0.09251340 -0.27750818  0.28842706  0.63593733 -7.06267304
 -0.00023031 -0.00076227  0.01711703  0.80355983 -0.54464602  0.19983038 -0.71368501  1.43403604 -2.62884930  0.48027329  6.75026026
  0.00011273  0.00026844  0.00146138  0.40341615 -0.16845399  0.05510300  0.14619905 -1.20951099  3.79782213 -1.50514617 -4.31682819
 -0.00004730 -0.00012073 -0.00068628  0.02036144  0.76328952 -0.37329495  1.24854674 -0.63007174 -3.25069805  2.11480174  2.28947994
  0.00002637  0.00006781  0.00036349 -0.00096844  0.42739148 -0.23408893 -1.07777900  2.21817850  2.22053972 -2.77349648 -1.52509759
 -0.00001431 -0.00003690 -0.00019664  0.00012008  0.00530864  0.56807047 -0.60711688 -2.31021266 -0.71670346  3.29118944  1.03129627
  0.00000687  0.00001767  0.00009574 -0.00004610  0.01000540  0.58177867  0.78240511  0.86835351 -0.55869016 -3.19299548 -0.64999202
 -0.00000218 -0.00000561 -0.00003042  0.00000962 -0.00333173  0.06359376  0.18447276  0.34502177  0.75102801  1.81301369  0.27608701
  5
   -621.5044   -153.9527    -37.1230     -7.4043     -0.9470
* d-type ANO's, max 10 functions can be used.
   18   10
12763.8485 5375.04555 2322.08324 1031.95864 469.477235
221.893472 108.356110 54.4154745 27.6239478 13.8538442
6.94021565 3.25180318 1.51736044 0.66226280 0.26241985
0.10496794 0.04198718 0.01679487
  0.00033195 -0.00018306  0.00007767 -0.00001936  0.00003959 -0.00003317  0.00002999 -0.00002896  0.00004567 -0.00027700
  0.00087251 -0.00048213  0.00020104 -0.00004949  0.00009636 -0.00009673  0.00014233 -0.00020512  0.00019081  0.00046646
  0.00423907 -0.00235377  0.00100140 -0.00024979  0.00051218 -0.00042400  0.00036645 -0.00033287  0.00056389 -0.00388299
  0.01727284 -0.00965735  0.00405944 -0.00100351  0.00198519 -0.00188515  0.00246281 -0.00330721  0.00337367  0.00203545
  0.06383573 -0.03618517  0.01541722 -0.00383973  0.00780445 -0.00667309  0.00651332 -0.00687466  0.00964317 -0.04354899
  0.18113134 -0.10456264  0.04430936 -0.01097286  0.02178328 -0.02042157  0.02588399 -0.03409951  0.03580148  0.00225478
  0.35103306 -0.20078047  0.08592260 -0.02143525  0.04385216 -0.03704230  0.03435968 -0.03475434  0.05356994 -0.30639684
  0.38674800 -0.17478530  0.06698212 -0.01620688  0.03119384 -0.03442256  0.05843157 -0.09215708  0.08344439  0.25023957
  0.18494494  0.17181290 -0.10501908  0.02680798 -0.05004946  0.05841803 -0.10839848  0.17285396 -0.14133409 -0.71099318
  0.02653734  0.52217232 -0.29747728  0.07770142 -0.16835734  0.13051543 -0.06998988  0.02718856 -0.20000621  3.06105005
  0.00085631  0.38063718 -0.11504829  0.02337741 -0.03385956  0.08346711 -0.25920449  0.47278133 -0.27294172 -4.87572685
  0.00000060  0.07218826  0.43888191 -0.13457751  0.27195144 -0.40816808  0.90147522 -1.73316417  1.85729680  4.31095914
  0.00002840 -0.00184725  0.55191286 -0.18169738  0.49693911 -0.30974238 -0.45520017  2.11265165 -2.81681979 -2.71886517
 -0.00001453  0.00116438  0.17765190  0.11243859 -0.81789314  1.29312504 -0.82367653 -1.26690548  2.57204983  1.38947573
  0.00000914 -0.00058391  0.00457324  0.41719445 -0.49053238 -0.99834128  1.66558489  0.18625989 -2.19088909 -0.72740974
 -0.00000452  0.00028515  0.00191853  0.46440490  0.58134418 -0.27111907 -1.60069587  0.81765151  2.04972169  0.43798889
  0.00000220 -0.00013623 -0.00094153  0.23021700  0.27596346  0.68566418  0.55367662 -1.50690906 -1.74166893 -0.25335870
 -0.00000074  0.00004574  0.00033379  0.01435112  0.04635093  0.20645273  0.47398881  1.20683990  0.95825191  0.10340939
  4
   -122.3955    -25.0666     -3.4078     -0.1864
* f-type ANO's, max 8 functions can be used.
   14    8
835.147666 386.447355 185.532997 90.0715986 45.4777817
22.8890394 11.4427767 5.69099320 2.64656509 1.23377508
0.46587055 0.18634822 0.07453929 0.02981571
  0.00095797 -0.00010657  0.00010945 -0.00023262  0.00012158 -0.00023193  0.00030602 -0.00192990
  0.00376177 -0.00018109 -0.00015884  0.00001906  0.00048314 -0.00323410 -0.00011118  0.00557188
  0.02037337 -0.00205393  0.00180536 -0.00411248  0.00249555 -0.00665379  0.00540041 -0.02797823
  0.07116781 -0.00472184  0.00019277 -0.00474625  0.00911038 -0.04773231  0.00468539  0.04057590
  0.18663724 -0.01820448  0.01444099 -0.03494727  0.02706526 -0.08146876  0.04118987 -0.22592502
  0.33683572 -0.02018816 -0.00237175 -0.01675167  0.04674184 -0.26710241  0.01836977  0.10285380
  0.37507665 -0.04009413  0.04840219 -0.09609918  0.05072625 -0.10393523  0.13496828 -1.21020590
  0.23734444  0.03037423 -0.06862173  0.12571656 -0.03382582 -0.01732233 -0.22665278  2.81887413
  0.06357300 -0.03468945  0.19357049 -0.24983453  0.09624126  1.53252258 -0.28088624 -2.75075489
  0.00093731  0.23227629 -0.40071775  0.96054710 -1.00777117 -1.29302698  0.83476620  1.59613701
  0.00101749  0.61425747 -0.55676210 -0.42184202  1.31931352  0.53392503 -1.13161095 -0.77129140
 -0.00051512  0.25877190  0.66524201 -0.65459376 -1.03761005 -0.09375107  1.51054034  0.50095332
  0.00024442  0.15895383  0.39266192  0.72513031  0.16175596 -0.28469212 -1.71120764 -0.31859974
 -0.00008603  0.01857372  0.11324159  0.19432733  0.61872568  0.28882498  1.21339015  0.15156643
  1
    -12.2676
* g-type ANO's, max 6 functions can be used.
    6    6
3.25180318 1.51736044 0.66226280 0.26241985 0.10496794
0.04198717
  0.03648061 -0.10296595  0.26644850 -0.40044986  0.23079511 -1.40920736
 -0.07466016  0.28225980 -0.85327019  1.48522055  0.23473635  1.02651164
 -0.76252590  0.55884290  0.20230258 -1.48256226 -0.51880102 -0.56331986
 -0.27720468 -0.74775664  0.72424137  1.08021997  0.79845676  0.40560487
 -0.05346350 -0.35395372 -0.89782485 -0.41067672 -1.21798162 -0.40709499
 -0.01581862 -0.08987545 -0.10943656 -0.31550294  1.20177466  0.33451026
  0
* h-type ANO's, max 3 functions can be used.
    3    3
0.79471536 0.31490382 0.12596152
  0.82942052 -0.76461525  0.40247584
  0.27172048  0.98889902 -0.94413755
  0.01848113  0.19325103  1.18764575
  0
************************************************************************
/Th.ano-rcc.Roos.27s24p18d14f6g3h.13s11p10d8f6g3h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
Chem. Phys.Letters 409, 295-299 (2005). 2016/02/05: h-shell corrected
************************************************************************
* Th Thorium atom                                                      *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2             *
* Basic primitive: Widmark ANO-R                                       *
* Augmented: add 1 s, 0.40 scale factor                                *
*            add 1 p, 0.40 scale factor                                *
*            add 1 d, 0.40 scale factor                                *
*            add 1 f, 0.40 scale factor                                *
*            add 1 g, 0.40 scale factor                                *
*            add 3 h, 1.2* g-type                                      *
*                                                                      *
* Contraction: State      Field  Method  Weight                        *
*              Th(3F,d2s2)  0.000  CASPT2  1/4                         *
*              Th(3F,ds2p)  0.000  CASPT2  1/4                         *
*              Th+(4F,d2s)  0.000  CASPT2  1/4                         *
*              Th(3F,d2s2)  0.010  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 7s6p4d2f - 13s11p10d8f6g3h                        *
* Basis set convergence:                                               *
* Contraction         CASPT2 Th(3F,d2s2) 3F,ds2p      IP(eV)           *
*MB:7s6p4d2f	       -26420.66608630    1.703      5.979	       *
*DZP:8s7p5d3f1g	       -26420.80314792    1.725      6.212	       *
*TZP:9s8p6d4f2g1h      -26420.84275557    1.780      6.271	       *
*QZP:10s9p7d5f3g2h     -26420.85175816    1.777      6.290	       *
*large:13s11p10d8f6g3h -26420.85657372    1.776      6.297	       *
*primitive	       -26420.85667129    1.776      6.297	       *
*Expt. (J-average)                        ?????      6.42              *
*                                                                      *
* Calculation of the electronic spectrum including spin-orbit coupling *
* All states arising from the configurations (6d)2(7s)2 and (6d)3(7s)1 *
* are included (states of even parity) Basis set: 10s9p7d5f3g2h        *
* Experimental values from NIST within parentheses (in eV).            *
*----------------------------------------------------------------------*
* d2s2 3F J=2   0.000(0.000)  Calculated IP: 6.304(6.307) eV           *
* d2s2 3F J=3   0.338(0.355)					       *
* d2s2 3F J=4   0.591(0.615)					       *
* d2s2 3P J=0   0.275(0.317)					       *
* d2s2 3P J=1   0.406(0.479)					       *
* d2s2 3P J=2   0.393(0.457)					       *
* d3s1 5F J=1   0.554(0.689)					       *
* d3s1 5F J=2   0.658(0.788)					       *
* d3s1 5F J=3   0.803(0.930)					       *
* d3s1 5F J=4   0.956(1.091)					       *
* d3s1 5F J=5   1.113(1.215)					       *
* d2s2 1D J=2   0.828(0.902)					       *
* d2s2 1G J=4   1.021(1.005)					       *
* d3s1 5P J=1   1.370(1.438)					       *
* d3s1 5P J=2   1.412(1.463)					       *
* d3s1 5P J=3   1.522(1.592)					       *
*                                                                      *
* 2016/02/05: The h-shell was corrected so that the correct primitives *
*    were used, and contracted.                                        *
************************************************************************
Options
OrbitalEnergies
EndOptions
   90.00   5
* s-type ANO's, max 13 functions can be used.
   27   13
54571543.3 13786086.4 4322093.51 1465529.54 529825.664
200306.044 78732.6680 31849.5740 13151.3798 5538.42556
2391.36228 1061.94077 482.804648 228.096808 111.376336
55.9376966 28.3979883 14.2555086 7.15771602 3.36651447
1.57214314 0.68137836 0.26921894 0.10768758 0.04307503
0.01723001 0.00689200
  0.00195642 -0.00080214  0.00039060 -0.00020172  0.00009846 -0.00004368  0.00001526 -0.00003138  0.00004844 -0.00006684  0.00007438  -0.00018895  0.00004338
  0.00200039 -0.00082233  0.00040061 -0.00020692  0.00010100 -0.00004481  0.00001565 -0.00003219  0.00004972 -0.00006878  0.00007634  -0.00019220  0.00004443
  0.00545216 -0.00224420  0.00109356 -0.00056484  0.00027570 -0.00012233  0.00004273 -0.00008787  0.00013558 -0.00018684  0.00020822  -0.00053179  0.00012159
  0.00857819 -0.00354956  0.00173115 -0.00089444  0.00043661 -0.00019371  0.00006767 -0.00013917  0.00021506 -0.00029803  0.00033020  -0.00082561  0.00019195
  0.01704114 -0.00709537  0.00346434 -0.00179018  0.00087393 -0.00038780  0.00013547 -0.00027853  0.00042938 -0.00058976  0.00065959  -0.00170629  0.00038642
  0.02925793 -0.01233392  0.00603456 -0.00312067  0.00152364 -0.00067593  0.00023615 -0.00048576  0.00075173 -0.00104736  0.00115413  -0.00282711  0.00066831
  0.05332099 -0.02288038  0.01123051 -0.00581018  0.00283738 -0.00125940  0.00043993 -0.00090429  0.00139081 -0.00189374  0.00213791  -0.00571486  0.00126355
  0.09311035 -0.04122469  0.02034250 -0.01054477  0.00515144 -0.00228507  0.00079840 -0.00164309  0.00255191 -0.00360138  0.00391702  -0.00911602  0.00224610
  0.16246949 -0.07554744  0.03762225 -0.01952875  0.00954574 -0.00423953  0.00148085 -0.00304218  0.00465467 -0.00621503  0.00716798  -0.02054437  0.00432300
  0.25636462 -0.12994009  0.06572859 -0.03430674  0.01678945 -0.00744601  0.00260225 -0.00536180  0.00840000 -0.01221057  0.01288209  -0.02623407  0.00720685
  0.32245664 -0.18462537  0.09576921 -0.05016711  0.02458606 -0.01094073  0.00382057 -0.00783197  0.01175913 -0.01457297  0.01822604  -0.06486826  0.01176760
  0.23468283 -0.12446086  0.06237618 -0.03268719  0.01599719 -0.00704180  0.00246604 -0.00514574  0.00887849 -0.01689324  0.01319505   0.01854111  0.00434594
  0.05683253  0.23774185 -0.19006119  0.11190569 -0.05650099  0.02510331 -0.00879810  0.01835710 -0.03109508  0.05640181 -0.04793480  -0.01301662 -0.02323551
  0.00051214  0.59071973 -0.59361314  0.36843540 -0.18914776  0.08539559 -0.02985387  0.06103939 -0.08765592  0.08784410 -0.14185841   0.76511018 -0.11236809
  0.00052170  0.30696755 -0.29403186  0.19949021 -0.10529052  0.04642131 -0.01637656  0.03517323 -0.07232960  0.18782809 -0.09953617  -0.77707643  0.02272341
 -0.00029237  0.02303666  0.76622978 -0.84881757  0.50951469 -0.23461221  0.08292427 -0.17662414  0.32127998 -0.67395016  0.53192219   0.65736485  0.27878316
  0.00011952  0.00214771  0.59710156 -0.83415952  0.54272554 -0.26541657  0.09344638 -0.18781436  0.20659075  0.14507422  0.34051237  -5.25561311  0.28914414
 -0.00005547 -0.00129489  0.04707521  0.85889963 -0.81517688  0.43740061 -0.15624858  0.32841494 -0.38747501 -0.13443561 -1.06808738  13.98761120 -1.91763899
  0.00003221  0.00056198  0.00805953  0.77899525 -1.14345221  0.66052850 -0.24557333  0.54861258 -1.17149360  3.09407303 -1.49962724 -18.33795460  3.10395951
 -0.00001602 -0.00028309 -0.00415323  0.03810646  0.94330718 -0.76187592  0.30210361 -0.81186659  2.15861016 -7.04444600  6.35283891  15.79716543 -3.14592864
  0.00000755  0.00015623  0.00203765  0.00847980  0.79895531 -1.03334758  0.44032132 -0.89367776  0.24352602  7.46534371 -9.18588573 -10.50515228  2.53013559
 -0.00000352 -0.00007220 -0.00100155 -0.00409416 -0.00361521  0.95783416 -0.52042807  2.12012786 -3.86866271 -4.11759956  8.83853968   5.69553769 -1.85244005
  0.00000176  0.00003492  0.00051086  0.00203049  0.01716081  0.73091098 -0.72408637 -0.36506092  5.07779172  0.13483693 -7.92161190  -3.08080248  1.73131466
 -0.00000098 -0.00001969 -0.00028608 -0.00118218 -0.00979234 -0.05986920  0.57129637 -1.93947197 -3.25715491  2.96479060  7.29627252   1.75637686 -2.31541494
  0.00000053  0.00001073  0.00015617  0.00065116  0.00543197  0.04134252  0.81756604  1.09658566  0.26441034 -4.21461818 -5.84309673  -0.71371452  3.49846458
 -0.00000025 -0.00000499 -0.00007278 -0.00030375 -0.00254797 -0.01941720  0.03305803  0.47914020  0.90133173  2.83579126  3.14462517  -0.14701899 -4.38048714
  0.00000007  0.00000144  0.00002096  0.00008761  0.00073701  0.00561937  0.00565610 -0.04200216 -0.10592354 -0.56804334 -0.62233666   0.35668860  2.78623245
  7
  -4041.0779   -756.7413   -192.7690    -50.1169    -11.5491     -2.0543     -0.2047
* p-type ANO's, max 11 functions can be used.
   24   11
24042755.1 4884304.78 1199626.70 333068.771 101733.942
33733.5361 12088.4344 4672.81862 1937.62870 852.980390
393.953602 188.848808 91.5402452 46.1892848 23.2400892
11.5701321 5.69105407 2.65927081 1.19351203 0.48203490
0.19281396 0.07712558 0.03085023 0.01234009
  0.00004440 -0.00002338  0.00001211 -0.00000570  0.00000231 -0.00000085  0.00000222 -0.00000287  0.00000400 -0.00000444  0.00000799
  0.00010234 -0.00005396  0.00002795 -0.00001316  0.00000534 -0.00000197  0.00000511 -0.00000661  0.00000924 -0.00001042  0.00001870
  0.00028757 -0.00015188  0.00007871 -0.00003704  0.00001504 -0.00000555  0.00001443 -0.00001870  0.00002601 -0.00002853  0.00005153
  0.00074259 -0.00039322  0.00020392 -0.00009605  0.00003899 -0.00001439  0.00003726 -0.00004802  0.00006742 -0.00007751  0.00013861
  0.00198158 -0.00105384  0.00054710 -0.00025749  0.00010459 -0.00003859  0.00010059 -0.00013088  0.00018094 -0.00019213  0.00034963
  0.00538691 -0.00288194  0.00149832 -0.00070660  0.00028676 -0.00010580  0.00027313 -0.00035015  0.00049599 -0.00059495  0.00105521
  0.01496619 -0.00808965  0.00421692 -0.00198529  0.00080692 -0.00029775  0.00077952 -0.00102095  0.00139668 -0.00139956  0.00258284
  0.04136537 -0.02270663  0.01187995 -0.00561627  0.00227894 -0.00084083  0.00216023 -0.00274928  0.00394516 -0.00500615  0.00878836
  0.10766019 -0.06080949  0.03205623 -0.01512000  0.00615268 -0.00227065  0.00597815 -0.00789416  0.01066011 -0.00989679  0.01864966
  0.23781412 -0.13994318  0.07453874 -0.03544984  0.01438731 -0.00530876  0.01353436 -0.01702558  0.02497355 -0.03448880  0.05968099
  0.37569314 -0.23130967  0.12483784 -0.05903297  0.02409812 -0.00889647  0.02386306 -0.03234302  0.04173805 -0.02769895  0.05724114
  0.32251647 -0.13725838  0.06138826 -0.02848128  0.01123314 -0.00413154  0.00868178 -0.00723326  0.01898768 -0.07033791  0.10482855
  0.09896457  0.32387882 -0.27224593  0.14642444 -0.06037330  0.02234565 -0.05331882  0.06015963 -0.11057418  0.26353745 -0.43331868
  0.00236072  0.58466655 -0.51246658  0.26803228 -0.11306266  0.04192218 -0.12175372  0.18245407 -0.20219787 -0.07509336  0.02094029
  0.00145515  0.22540709  0.12613796 -0.11707527  0.05754849 -0.02175356  0.08492226 -0.16718206  0.13637706  0.41710228 -0.42165503
 -0.00092976  0.01313316  0.75708753 -0.65996375  0.29829322 -0.11213744  0.25229465 -0.25279695  0.63087793 -2.06734937  3.24309489
  0.00045287  0.00126955  0.31487758 -0.06679238  0.01763549 -0.00523621  0.08654296 -0.23331065 -0.25492533  3.34107119 -5.94483093
 -0.00021757 -0.00066138  0.01107133  0.85159465 -0.60669827  0.24296703 -0.89033645  1.67590385 -1.92979161 -2.81735048  5.98288682
  0.00010905  0.00022998  0.00239338  0.35321863 -0.10365791  0.03440201  0.41553666 -1.95885465  3.71025331  1.35844347 -4.28413115
 -0.00005068 -0.00011163 -0.00116818  0.00128142  0.81492833 -0.46395520  1.21809264  0.39799717 -4.00057559 -0.08777899  2.80989649
  0.00002682  0.00006008  0.00059223  0.00553573  0.36744622 -0.16141889 -1.46869953  1.51063269  3.45926477 -0.90414542 -2.19227174
 -0.00001434 -0.00003215 -0.00031611 -0.00311097  0.00222566  0.70412735 -0.16268266 -2.34427263 -2.29272978  1.87129139  1.97633528
  0.00000685  0.00001527  0.00015218  0.00149299  0.00688072  0.47761260  0.78241013  1.41036797  0.79735832 -2.46912400 -1.76512258
 -0.00000217 -0.00000485 -0.00004825 -0.00047407 -0.00232456  0.00361242  0.03277123  0.01259746  0.16394382  1.73091294  1.03018294
  5
   -639.1867   -159.2833    -38.9214     -8.0092     -1.0865
* d-type ANO's, max 10 functions can be used.
   18   10
13151.3798 5538.42556 2391.36228 1061.94077 482.804648
228.096808 111.376336 55.9376966 28.3979883 14.2555086
7.15771602 3.36651447 1.57214314 0.68137836 0.26921894
0.10768758 0.04307503 0.01723001
  0.00033610 -0.00018638  0.00008076 -0.00002273  0.00003787 -0.00003614  0.00003401 -0.00001326  0.00005518 -0.00028351
  0.00087744 -0.00048753  0.00020773 -0.00005794  0.00009340 -0.00010293  0.00018637 -0.00008074  0.00023428  0.00039423
  0.00425555 -0.00237630  0.00103244 -0.00029088  0.00048529 -0.00045850  0.00040321 -0.00015458  0.00067381 -0.00393916
  0.01729310 -0.00972280  0.00417545 -0.00116846  0.00190347 -0.00200745  0.00312235 -0.00132807  0.00411084  0.00093716
  0.06386037 -0.03640524  0.01584345 -0.00445968  0.00739604 -0.00716722  0.00751041 -0.00299666  0.01156639 -0.04527076
  0.18116517 -0.10516572  0.04553255 -0.01276297  0.02083990 -0.02175251  0.03254470 -0.01377928  0.04353150 -0.00856126
  0.35117624 -0.20198941  0.08829218 -0.02488660  0.04147863 -0.03982074  0.03870494 -0.01525135  0.06340736 -0.31032346
  0.38681517 -0.17533966  0.06848321 -0.01876059  0.03008173 -0.03605890  0.07822369 -0.03466090  0.09959965  0.24299998
  0.18474781  0.17421802 -0.10935095  0.03185978 -0.05013408  0.06205267 -0.15108135  0.06763793 -0.17915501 -0.62990893
  0.02631429  0.52470703 -0.30675441  0.09056808 -0.15819077  0.14239530 -0.05386651  0.01618091 -0.21733157  2.94758183
  0.00085199  0.37724552 -0.11189037  0.02523492 -0.03339150  0.08188101 -0.37218056  0.16870439 -0.32964912 -4.83235196
 -0.00001831  0.07007536  0.45915263 -0.16315904  0.28208264 -0.43762017  1.31172199 -0.62187717  2.16993574  4.33776026
  0.00003460 -0.00180030  0.55133949 -0.20283151  0.43373130 -0.30656091 -1.09454648  0.66877646 -3.23682327 -2.74485545
 -0.00001744  0.00109460  0.15745025  0.15842975 -0.82747682  1.37106326 -0.25469190 -0.21175936  2.85872855  1.40308683
  0.00001052 -0.00054800  0.00105779  0.51510719 -0.38594534 -1.12374352  1.41827833 -0.35075362 -2.25240163 -0.73826426
 -0.00000511  0.00026722  0.00231292  0.43833258  0.64364612 -0.17197701 -1.79938393  0.96918517  1.79410765  0.43475246
  0.00000256 -0.00012891 -0.00114612  0.10046090  0.31348154  0.90594377  1.10428338 -1.63206299 -1.18392541 -0.23144498
 -0.00000085  0.00004323  0.00039094  0.00616124 -0.00859023 -0.09867217  0.08273881  1.55978719  0.44564976  0.07793823
  4
   -126.7481    -26.4800     -3.8232     -0.2424
* f-type ANO's, max 8 functions can be used.
   14    8
852.980390 393.953602 188.848808 91.5402452 46.1892848
23.2400892 11.5701321 5.69105407 2.65927081 1.19351203
0.48203490 0.19281396 0.07712558 0.03085023
  0.00098847 -0.00014204  0.00005032 -0.00033818  0.00023473 -0.00028732  0.00068696 -0.00166438
  0.00389728 -0.00049180 -0.00040092 -0.00108555  0.00230701 -0.00159343 -0.00163555  0.00380586
  0.02109727 -0.00298212  0.00053634 -0.00702113  0.00629942 -0.00652892  0.01064489 -0.02592542
  0.07363268 -0.00970916 -0.00436976 -0.02201029  0.03633203 -0.02733865 -0.00853979  0.02021074
  0.19181264 -0.02690725  0.00274915 -0.06333174  0.06226612 -0.06136233  0.08171762 -0.19226145
  0.34284847 -0.04253458 -0.02297680 -0.09727708  0.17831667 -0.13817962 -0.04052055  0.01964887
  0.37897915 -0.04493638  0.03017381 -0.11041513  0.05553565 -0.10134365  0.35195754 -0.98603281
  0.22654793  0.02422342 -0.05840562  0.09180216  0.02352469  0.11071381 -0.73979161  2.57793842
  0.05327476  0.08827193  0.29955820  0.21935603 -0.96089780  1.04900032  0.46858182 -2.62810792
  0.00087745  0.23789587 -0.42964908  0.81534344  0.52231714 -1.78573563  0.08009573  1.67526865
  0.00057382  0.42427771 -0.68355608 -0.69054449  0.34156603  1.69512076 -0.50411032 -0.98376791
 -0.00028937  0.38705171  0.69014030 -0.37595098 -0.92502455 -1.27933008  0.95054999  0.71726283
  0.00013447  0.19546193  0.36476962  0.50679903  0.89875851  0.49916048 -1.42533028 -0.59050706
 -0.00004717  0.01061583  0.03953594  0.02804957  0.08005515  0.23327430  1.33697869  0.40416895
  1
    -13.3536
* g-type ANO's, max 6 functions can be used.
    6    6
3.36651447 1.57214314 0.68137836 0.26921894 0.10768758
0.04307503
  0.02341560 -0.10425240  0.25704295 -0.20031299  1.43067952 -0.33636574
 -0.05697636  0.28790292 -0.95940418  1.29766781 -1.06394911  0.49785463
 -0.66556861  0.65716631  0.33482186 -1.45089389  0.51852235 -0.53612086
 -0.38609951 -0.71701450  0.62988885  1.22044168 -0.20529190  0.71641492
 -0.09298549 -0.35526413 -0.92086439 -0.69909470 -0.04792311 -1.12853674
 -0.01359481 -0.04102983  0.00143311 -0.12880429  0.21635727  1.26892846
  0
* h-type ANO's, max 3 functions can be used.
    3    3
0.81765403 0.32306273 0.12922510
    0.7263960083   -0.7921391141    0.5240726234
    0.3867232118    0.7759449341   -1.0886865628
    0.0632128317    0.3786930347    1.1402033249
  0
************************************************************************
/Pa.ano-rcc.Roos.27s24p18d14f6g3h.13s11p10d8f6g3h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
Chem. Phys.Letters 409, 295-299 (2005).
************************************************************************
* Pa Protactinium atom                                                 *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2             *
* Basic primitive: Widmark ANO-R                                       *
* Augmented: add 1 s, 0.40 scale factor                                *
*            add 1 p, 0.40 scale factor                                *
*            add 1 d, 0.40 scale factor                                *
*            add 1 f, 0.40 scale factor                                *
*            add 1 g, 0.40 scale factor                                *
*            add 3 h, 1.2* g-type                                      *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Pa(4K,f2ds2)  0.000  CASPT2  1/4                        *
*              Pa(4I,f2ds2)  0.000  CASPT2  1/4                        *
*              Pa+(3H,f2s2)  0.000  CASPT2  1/4                        *
*              Pa(4K,f2ds2)  0.010  CASPT2  1/4                        *
*                                                                      *
* Contraction range: 7s6p4d2f - 13s11p10d8f6g3h                        *
* Basis set convergence:                                               *
* Contraction           CASPT2 Pa(4K,f2ds2)    4I    IP(eV)            *
* MB:7s6p4d2f	         -27177.82288757     0.040   5.220	       *
* DZP:8s7p5d3f1g	 -27178.01714886     0.035   5.781	       *
* TZP:9s8p6d4f2g1h       -27178.08021648     0.034   5.912	       *
* QZP:10s9p7d5f3g2h      -27178.09847590     0.023   5.964	       *
* large:13s11p10d8f6g3h  -27178.10596357     0.020   5.961	       *
* primitive	         -27178.10617166     0.023   5.961	       *
* expt (J-averaged)                         -0.005   5.89	       *						  *
************************************************************************
Options
OrbitalEnergies
EndOptions
   91.00   5
* s-type ANO's, max 13 functions can be used.
   27   13
55016073.2 13950434.4 4394361.01 1496871.32 543413.295
206122.758 81218.9757 32903.9832 13593.1972 5722.49932
2468.79111 1095.21968 497.446786 234.850666 114.637756
57.5696949 29.2254415 14.6831177 7.38785504 3.48667033
1.62869781 0.70098261 0.27589962 0.11035985 0.04414394
0.01765758 0.00706303
  0.00206579 -0.00085158  0.00041523 -0.00021498  0.00010565 -0.00004674  0.00001538 -0.00002873  0.00005322 -0.00006874  0.00007800 -0.00003735   0.00019520
  0.00207594 -0.00085806  0.00041858 -0.00021675  0.00010652 -0.00004712  0.00001550 -0.00002897  0.00005370 -0.00006949  0.00007869 -0.00003739   0.00019511
  0.00567833 -0.00234999  0.00114664 -0.00059375  0.00029181 -0.00012909  0.00004247 -0.00007935  0.00014695 -0.00018960  0.00021537 -0.00010359   0.00054190
  0.00881741 -0.00366852  0.00179158 -0.00092800  0.00045610 -0.00020176  0.00006638 -0.00012406  0.00023003 -0.00029814  0.00033712 -0.00015925   0.00083003
  0.01748895 -0.00732136  0.00357950 -0.00185436  0.00091149 -0.00040327  0.00013266 -0.00024783  0.00045866 -0.00059018  0.00067225 -0.00032681   0.00171359
  0.02978248 -0.01262315  0.00618442 -0.00320624  0.00157615 -0.00069717  0.00022937 -0.00042883  0.00079608 -0.00103633  0.00116683 -0.00054174   0.00281362
  0.05406343 -0.02332245  0.01146298 -0.00594547  0.00292352 -0.00129377  0.00042560 -0.00079468  0.00146805 -0.00187579  0.00215219 -0.00107521   0.00567078
  0.09383274 -0.04175790  0.02063308 -0.01072239  0.00527394 -0.00233260  0.00076752 -0.00143601  0.00267346 -0.00351687  0.00391965 -0.00174338   0.00897179
  0.16299641 -0.07614572  0.03796932 -0.01975878  0.00972553 -0.00430637  0.00141649 -0.00264221  0.00486087 -0.00611349  0.00713147 -0.00377771   0.02016582
  0.25599105 -0.13019278  0.06592893 -0.03449666  0.01699611 -0.00751618  0.00247381 -0.00463709  0.00869361 -0.01172003  0.01275180 -0.00507646   0.02544791
  0.32132923 -0.18396875  0.09547527 -0.05013030  0.02474327 -0.01097623  0.00360923 -0.00670714  0.01215164 -0.01438737  0.01787469 -0.01143638   0.06310692
  0.23433074 -0.12258185  0.06109902 -0.03203844  0.01575992 -0.00692016  0.00228326 -0.00437397  0.00888352 -0.01515583  0.01287684  0.00186465  -0.01917883
  0.05731556  0.23921381 -0.19190799  0.11336283 -0.05760288  0.02553918 -0.00843195  0.01609461 -0.03212825  0.05223165 -0.04777154  0.00103799   0.01553439
  0.00048221  0.58973606 -0.59360208  0.36961647 -0.19131760  0.08609971 -0.02833881  0.05229117 -0.09139963  0.09187527 -0.13839984  0.12816226  -0.74745745
  0.00058460  0.30550381 -0.28946215  0.19622003 -0.10384911  0.04572721 -0.01521327  0.03060047 -0.07213881  0.16425115 -0.10329536 -0.10639987   0.74595988
 -0.00034353  0.02284923  0.76858547 -0.85640683  0.51788511 -0.23824938  0.07935532 -0.15526718  0.32992185 -0.61527608  0.53459642  0.07967068  -0.64037522
  0.00015763  0.00210219  0.59373884 -0.82951032  0.54684567 -0.26662081  0.08831351 -0.15661812  0.21984888  0.05907524  0.32526085 -0.89408124   5.29121721
 -0.00008103 -0.00126805  0.04600803  0.86989218 -0.84276866  0.45146586 -0.15176336  0.27851487 -0.41822840  0.02594396 -1.00086975  2.12835512 -14.19963617
  0.00004752  0.00054900  0.00806029  0.77247058 -1.14208198  0.66237600 -0.23237361  0.48532958 -1.18832108  2.76565683 -1.67829073 -2.05728975  18.80067933
 -0.00002419 -0.00027397 -0.00415663  0.03613850  0.97786472 -0.80303269  0.30070777 -0.73783165  2.18981960 -6.44446729  6.62026875  0.54168808 -16.36934488
  0.00001168  0.00014870  0.00201339  0.00848765  0.77828484 -0.98410240  0.39009961 -0.65547810  0.27048755  6.59284970 -9.35806997  1.00609328  11.00829105
 -0.00000543 -0.00006780 -0.00097724 -0.00401381 -0.00369261  0.95354782 -0.47605150  1.54619844 -3.80382645 -3.15355449  8.79354850 -1.92608914  -6.15832016
  0.00000271  0.00003314  0.00050022  0.00199644  0.01613849  0.71401736 -0.66677306  0.18051449  4.57210097 -0.78696597 -7.56585679  2.70146217   3.65089138
 -0.00000152 -0.00001870 -0.00028232 -0.00116863 -0.00904086 -0.05475014  0.45270419 -2.02782212 -2.30741465  3.63520317  6.40764162 -3.76886964  -2.55623551
  0.00000084  0.00001035  0.00015277  0.00064290  0.00587146  0.04152085  0.84196842  0.69262792 -0.48621556 -4.29100872 -4.37071143  4.90702803   1.86384138
 -0.00000039 -0.00000475 -0.00007199 -0.00030066 -0.00238086 -0.01862812  0.08327282  0.81259238  1.09774350  2.42639535  1.58142726 -5.14066469  -1.23154190
  0.00000011  0.00000137  0.00002069  0.00008673  0.00071130  0.00546171  0.00474359 -0.07925027 -0.10194920 -0.27184395  0.16627836  2.87324970   0.50102676
  7
  -4149.5150   -780.1114   -199.3399    -52.0694    -11.9720     -2.0301     -0.1995
* p-type ANO's, max 11 functions can be used.
   24   11
24475792.1 4996620.96 1230072.59 341556.334 104235.432
34517.3549 12347.7555 4763.55511 1971.43117 866.371783
399.530174 191.252466 92.4117224 46.6107541 23.4581253
11.6727129 5.73200210 2.66136240 1.17465460 0.48459258
0.19383703 0.07753481 0.03101393 0.01240557
  0.00004644 -0.00002451  0.00001273 -0.00000604  0.00000242 -0.00000121  0.00000273 -0.00000274  0.00000395 -0.00000399  0.00000826
  0.00010625 -0.00005613  0.00002918 -0.00001384  0.00000556 -0.00000277  0.00000624 -0.00000626  0.00000907 -0.00000930  0.00001918
  0.00029808 -0.00015776  0.00008203 -0.00003890  0.00001562 -0.00000779  0.00001758 -0.00001765  0.00002543 -0.00002547  0.00005281
  0.00076776 -0.00040740  0.00021199 -0.00010061  0.00004039 -0.00002013  0.00004527 -0.00004537  0.00006611 -0.00006880  0.00014145
  0.00204301 -0.00108895  0.00056723 -0.00026899  0.00010804 -0.00005390  0.00012196 -0.00012260  0.00017531 -0.00017106  0.00035687
  0.00553605 -0.00296829  0.00154843 -0.00073584  0.00029534 -0.00014716  0.00032974 -0.00032992  0.00048603 -0.00052350  0.00106876
  0.01533076 -0.00830722  0.00434525 -0.00206112  0.00082828 -0.00041346  0.00093978 -0.00094685  0.00133604 -0.00124274  0.00262391
  0.04224144 -0.02324345  0.01220288 -0.00581394  0.00233347 -0.00116199  0.00259099 -0.00258682  0.00387080 -0.00436553  0.00883410
  0.10954510 -0.06204913  0.03282643 -0.01559925  0.00627537 -0.00313517  0.00716773 -0.00724223  0.01004813 -0.00876134  0.01883834
  0.24091629 -0.14211453  0.07596502 -0.03641830  0.01462237 -0.00727504  0.01609289 -0.01601662  0.02460016 -0.02975457  0.05945323
  0.37759426 -0.23285267  0.12607449 -0.06003768  0.02421931 -0.01213375  0.02828699 -0.02882874  0.03764685 -0.02461926  0.05733358
  0.31939856 -0.13089169  0.05712416 -0.02660283  0.01037863 -0.00502224  0.00881173 -0.00761278  0.02175865 -0.05798894  0.10094044
  0.09516698  0.33892098 -0.28603515  0.15542610 -0.06354444  0.03147436 -0.06525906  0.06375491 -0.12310628  0.22623009 -0.43388230
  0.00168006  0.58086263 -0.51000240  0.26805836 -0.11159019  0.05679952 -0.14429626  0.15337851 -0.15802320 -0.05639368  0.01001741
  0.00151049  0.21411013  0.15644099 -0.13803252  0.06567222 -0.03547970  0.11688264 -0.14110464  0.08206725  0.33212182 -0.36110448
 -0.00095083  0.01178959  0.76155164 -0.68019008  0.30648748 -0.15296239  0.29637807 -0.28867286  0.73195633 -1.73835381  3.17598282
  0.00046262  0.00101599  0.29366608 -0.00824155 -0.01815339  0.00571119  0.07546646 -0.07105335 -0.55478996  2.78011908 -5.95703491
 -0.00021911 -0.00053739  0.00848438  0.87014052 -0.61288836  0.35327338 -1.15654483  1.45354498 -1.39427243 -2.19744930  6.09914632
  0.00011070  0.00018140  0.00222681  0.31020113 -0.04437610 -0.02799689  0.92014207 -2.10289341  3.26674828  0.80605992 -4.57015728
 -0.00005345 -0.00008998 -0.00110911 -0.00269155  0.79733656 -0.64194157  0.91123825  1.09655532 -3.77487360  0.43263224  3.14717536
  0.00002804  0.00004726  0.00055648  0.00610826  0.35840600  0.01771455 -1.78597773  0.64276321  3.28189270 -1.46710412 -2.40162503
 -0.00001489 -0.00002528 -0.00029365 -0.00324266  0.00509346  0.85691838  0.56700057 -1.81503224 -2.09844619  2.41371404  2.04041571
  0.00000710  0.00001199  0.00014107  0.00153178  0.00676644  0.23202682  0.44372045  1.24851335  0.52714762 -2.80886371 -1.64748605
 -0.00000225 -0.00000380 -0.00004472 -0.00048638 -0.00209766  0.00697500  0.05816811  0.18632610  0.40646098  1.77641721  0.85355241
  5
   -656.8110   -164.3324    -40.3735     -8.2601     -1.0368
* d-type ANO's, max 10 functions can be used.
  18   10
13593.1972 5722.49932 2468.79111 1095.21968 497.446786
234.850666 114.637756 57.5696949 29.2254415 14.6831177
7.38785504 3.48667033 1.62869781 0.70098261 0.27589962
0.11035985 0.04414394 0.01765757
  0.00033848 -0.00018874  0.00008253 -0.00002348  0.00004059 -0.00003562  0.00003273 -0.00002592  0.00005596 -0.00028653
  0.00087858 -0.00049082  0.00021101 -0.00005953  0.00010140 -0.00011251  0.00017307 -0.00014119  0.00018652  0.00036772
  0.00425243 -0.00238784  0.00104710 -0.00029819  0.00051571 -0.00044462  0.00038586 -0.00030412  0.00069368 -0.00396152
  0.01724703 -0.00975021  0.00422529 -0.00119563  0.00204639 -0.00212008  0.00290589 -0.00235567  0.00345001  0.00054596
  0.06369174 -0.03651179  0.01603810 -0.00456359  0.00787033 -0.00709288  0.00710096 -0.00566060  0.01119954 -0.04597220
  0.18084126 -0.10555275  0.04612052 -0.01307211  0.02239732 -0.02282598  0.03036881 -0.02460422  0.03709470 -0.01211213
  0.35104157 -0.20304911  0.08959085 -0.02552751  0.04417305 -0.03906111  0.03670744 -0.02929741  0.06288027 -0.31108077
  0.38715443 -0.17626988  0.06932502 -0.01920698  0.03281516 -0.04101821  0.07210058 -0.05959625  0.07509261  0.23833867
  0.18505771  0.17557229 -0.11169901  0.03297274 -0.05576242  0.07292895 -0.14066689  0.11806783 -0.13192136 -0.59996100
  0.02625214  0.52713959 -0.31259185  0.09337407 -0.16728223  0.12686823 -0.05087128  0.04451784 -0.25353556  2.91442794
  0.00084678  0.37483897 -0.10769667  0.02401340 -0.03923509  0.12612763 -0.35348239  0.28494090 -0.20713303 -4.83441705
 -0.00003708  0.06792331  0.47044547 -0.17030886  0.32619154 -0.55575052  1.25921045 -1.18638624  1.86983627  4.35474921
  0.00003921 -0.00187619  0.54535143 -0.20079556  0.41557990 -0.12836899 -1.09922154  1.48626295 -2.90135110 -2.74432589
 -0.00002084  0.00094916  0.15247220  0.17868694 -0.89432257  1.27244074 -0.14592871 -0.90961453  2.68367902  1.40501445
  0.00001109 -0.00050280  0.00093956  0.50706890 -0.31071379 -1.22837864  1.27222955  0.12378985 -2.28554727 -0.75504047
 -0.00000592  0.00024431  0.00232502  0.42538797  0.65178768  0.01702029 -1.67168382  0.70015000  2.02173755  0.45464184
  0.00000279 -0.00011928 -0.00124620  0.10978918  0.24894074  0.74527260  0.94821618 -1.48777652 -1.56677653 -0.24913753
 -0.00000095  0.00003978  0.00040752  0.01705211  0.01610911  0.00992073  0.24258846  1.40973685  0.77342316  0.09072135
  4
   -130.7901    -27.5367     -3.8931     -0.2211
* f-type ANO's, max 8 functions can be used.
   14    8
866.371783 399.530174 191.252466 92.4117224 46.6107541
23.4581253 11.6727129 5.73200210 2.66136240 1.17465460
0.48459258 0.19383703 0.07753481 0.03101392
  0.00103293 -0.00029853  0.00025045 -0.00029417  0.00015539 -0.00005535  0.00053181 -0.00194429
  0.00407150 -0.00116476  0.00098463 -0.00173512  0.00171566 -0.00053073  0.00079255  0.00189377
  0.02208964 -0.00639994  0.00537868 -0.00684932  0.00434765 -0.00147004  0.01017861 -0.03291423
  0.07704190 -0.02223456  0.01877608 -0.02993115  0.02658787 -0.00834248  0.02159336 -0.01296381
  0.19810601 -0.05745372  0.04830565 -0.06330847  0.04239227 -0.01415161  0.08722490 -0.25856727
  0.34917150 -0.09527106  0.07983171 -0.13155061  0.12224752 -0.03856881  0.08736559 -0.00794873
  0.37802491 -0.08372990  0.06663758 -0.06117620  0.01030972 -0.00671875  0.17505799 -0.75637252
  0.21548573  0.05837429 -0.06310909  0.03816539  0.02879989 -0.00167708 -0.38490423  2.36975024
  0.04597429  0.28573759 -0.26462263  0.65178902 -0.86870844  0.30463179 -0.53872962 -2.55214314
  0.00032619  0.42677979 -0.34362457 -0.04568481  1.11502109 -0.48116605  1.50820427  1.70847836
  0.00060590  0.35549935  0.22015083 -0.90842227 -0.23763990  0.21919456 -1.82863534 -1.01852926
 -0.00026223  0.16838857  0.54302741  0.39681034 -0.78127227  0.34436138  1.75689925  0.64285508
  0.00013269  0.01802428  0.34730120  0.41368603  0.82803712 -1.07118619 -1.27063761 -0.36788320
 -0.00004512  0.01830821 -0.02207100  0.01273063  0.14523986  1.33176130  0.45295514  0.12581247
  2
    -14.0767  -0.3057
* g-type ANO's, max 6 functions can be used.
    6    6
3.48667033 1.62869781 0.70098261 0.27589962 0.11035985
0.04414394
  0.06776115 -0.03921079  0.32097805 -0.71093301  1.06851414 -0.71678574
  0.22399615 -0.43504700  0.75216509  0.29947016 -1.40084189  1.07325071
  0.60608854 -0.31924903 -0.88691304  0.53210692  1.00834559 -1.00878255
  0.30737322  0.68300422  0.03999153 -1.07089772 -0.52534894  1.04407276
  0.07796844  0.34096295  0.50651770  0.92673725 -0.11712305 -1.22086129
  0.00567007  0.03816174  0.01313352  0.06247402  0.69067478  1.09187504
  0
* h-type ANO's, max 3 functions can be used.
    3    3
0.84117913 0.33107954 0.13243182
  0.85186881 -0.74307647  0.38161879
  0.22358175  0.95869481 -0.97954752
  0.07083891  0.22804105  1.17876535
  0
************************************************************************
/U.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
Chem. Phys.Letters 409, 295-299 (2005).
************************************************************************
* U Uranium atom                                                       *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2             *
* Basic primitive: Widmark ANO-R                                       *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              U(5L,f3ds2)  0.000  CASPT2  1/4                         *
*              U(5L,f3ds2)  0.000  CASPT2  1/4                         *
*              U+(4I,f3s2)  0.000  CASPT2  1/4                         *
*              U(5L,f3ds2)  0.010  CASPT2  1/4                         *
*                                                                      *
* Contraction range: 7s6p4d2f - 12s10p9d7f5g3h                         *
* Basis set convergence:                                               *
* Contraction           CASPT2 U(5L,f3ds2)  U(5K,f3ds2)  IP(eV)        *
* MB:7s6p4d2f	         -27949.84770511      0.032 	 5.684         *
* DZP:8s7p5d3f1g	 -27950.08312022      0.071 	 6.043         *
* TZP:9s8p6d4f2g1h       -27950.15580572      0.082 	 6.090         *
* QZP:10s9p7d5f3g2h      -27950.17774784      0.079 	 6.139         *
* large:12s10p9d7f5g3h   -27950.18599828      0.076 	 6.154         *
* primitive	         -27950.18627913      0.076 	 6.155         *
* expt (J-averaged)      		     -0.031 	 6.002         *						  *
* Calculation of the electronic spectrum including spin-orbit coupling *
* Only 5L and 5K included                                              *
* Experimental values from NIST within parentheses (in eV).            *
*----------------------------------------------------------------------*
*    5L 6     0.000(0.   )			        	       *
*    5L 7     0.378(0.471)			        	       *
*    5L 8     0.811(0.947)			        	       *
*    5L 9     1.298(1.402)			        	       *
*    5L 10    1.839(1.840)			        	       *
*    5K 5     0.143(0.076)			        	       *
*    5K 6     0.470(0.530)			        	       *
*    5K 7     0.852(0.908)			        	       *
*    5K 8     1.289(1.324)			        	       *
*    5K 9     1.780(1.678)			        	       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   92.00   5
* s-type ANO's, max 12 functions can be used.
   26   12
54451891.1 13888721.4 4408873.42 1513672.40 553624.062
211319.244 83690.7483 34026.0317 14084.0491 5932.99899
2559.35768 1134.91825 515.305346 243.174276 118.688499
59.6159312 30.2863196 15.2365445 7.68445704 3.64104506
1.70325241 0.73259567 0.28728880 0.11491552 0.04596620
0.01838648
  0.00220712 -0.00091484  0.00044665 -0.00023182  0.00011469 -0.00005059  0.00001615 -0.00003691  0.00005733 -0.00007623  0.00008530  -0.00020905
  0.00216389 -0.00089940  0.00043932 -0.00022805  0.00011282 -0.00004976  0.00001589 -0.00003632  0.00005644 -0.00007518  0.00008390  -0.00020381
  0.00595756 -0.00247916  0.00121125 -0.00062875  0.00031108 -0.00013722  0.00004380 -0.00010011  0.00015544 -0.00020649  0.00023142  -0.00057005
  0.00907607 -0.00379728  0.00185692 -0.00096423  0.00047707 -0.00021042  0.00006717 -0.00015360  0.00023880 -0.00031852  0.00035472  -0.00085589
  0.01798328 -0.00756991  0.00370589 -0.00192459  0.00095234 -0.00042012  0.00013410 -0.00030640  0.00047540 -0.00063004  0.00070880  -0.00176759
  0.03028123 -0.01290570  0.00633125 -0.00329049  0.00162836 -0.00071817  0.00022927 -0.00052456  0.00081649 -0.00109330  0.00121042  -0.00286336
  0.05473004 -0.02373688  0.01168197 -0.00607410  0.00300676 -0.00132675  0.00042348 -0.00096680  0.00149724 -0.00197201  0.00224052  -0.00576299
  0.09429869 -0.04218079  0.02086900 -0.01087171  0.00538304 -0.00237393  0.00075794 -0.00173636  0.00271061 -0.00366308  0.00399910  -0.00900589
  0.16307628 -0.07652356  0.03820360 -0.01992997  0.00987561 -0.00436017  0.00139157 -0.00317127  0.00489041 -0.00635235  0.00737947  -0.02026177
  0.25493454 -0.13004291  0.06591811 -0.03457316  0.01714692 -0.00756082  0.00241472 -0.00554938  0.00872515 -0.01204898  0.01272141  -0.02512112
  0.31985104 -0.18297781  0.09498420 -0.04998678  0.02483820 -0.01098661  0.00350504 -0.00793508  0.01204429 -0.01482969  0.01873379  -0.06302581
  0.23476028 -0.12170567  0.06043627 -0.03171403  0.01569262 -0.00686879  0.00219994 -0.00525004  0.00895201 -0.01524303  0.01110111   0.02056739
  0.05867659  0.23704005 -0.19080921  0.11304642 -0.05783556  0.02557082 -0.00819405  0.01940635 -0.03250247  0.05296992 -0.04321140  -0.02053705
  0.00047976  0.58793649 -0.59118483  0.36905735 -0.19240913  0.08636292 -0.02757229  0.06156822 -0.09004655  0.09603073 -0.15419238   0.75136479
  0.00069094  0.30762638 -0.29255942  0.19834884 -0.10557995  0.04636007 -0.01498208  0.03874099 -0.07602682  0.16657759 -0.07178578  -0.75185892
 -0.00043125  0.02345740  0.76382781 -0.85313355  0.51985610 -0.23862375  0.07714375 -0.18974269  0.33835567 -0.62633306  0.46517208   0.69775039
  0.00022266  0.00213321  0.59747508 -0.83761087  0.55773522 -0.27156604  0.08715073 -0.18051755  0.20796705  0.03794867  0.51204573  -5.49181685
 -0.00012497 -0.00129489  0.04723216  0.86660758 -0.85140330  0.45642529 -0.14854550  0.32008395 -0.39754293  0.06972485 -1.39498019  14.59107452
  0.00007405  0.00056877  0.00806865  0.77771464 -1.15725011  0.67119773 -0.22824508  0.61970446 -1.26191978  2.83134075 -1.13485648 -19.25883261
 -0.00003837 -0.00028415 -0.00416882  0.03677785  0.99268289 -0.82107905  0.29745117 -0.98232581  2.40509953 -6.72580446  6.09828859  16.65338949
  0.00001878  0.00015297  0.00199713  0.00845849  0.77480572 -0.96584106  0.36678991 -0.65115814 -0.12543976  7.03796248 -9.03304562 -11.02584512
 -0.00000860 -0.00006871 -0.00095434 -0.00391948 -0.00269036  0.94475383 -0.44850492  1.88092731 -3.36627488 -3.63717122  8.75632601   5.98869977
  0.00000419  0.00003242  0.00047481  0.00189626  0.01509524  0.70758314 -0.61843120 -0.25572560  4.34100181 -0.32783446 -7.80308511  -3.33688401
 -0.00000221 -0.00001731 -0.00025142 -0.00104308 -0.00807389 -0.04400079  0.34517501 -1.69216539 -2.30836571  3.15960581  6.80133617   2.04071955
  0.00000102  0.00000799  0.00011637  0.00049012  0.00422234  0.03528890  0.85948935  0.56761690 -0.45807495 -3.71473078 -4.73497555  -1.09430472
 -0.00000029 -0.00000228 -0.00003333 -0.00013901 -0.00105574 -0.00794235  0.13433042  0.70841902  1.03545750  1.85867436  1.86754120   0.36204213
  7
  -4260.2460   -804.1972   -206.2303    -54.2260    -12.5599     -2.1136     -0.2003
* p-type ANO's, max 10 functions can be used.
   23   10
25140169.8 5208152.20 1294048.87 361903.584 110991.544
36848.5188 13185.4054 5078.98624 2096.86940 919.258612
423.117986 202.380171 98.0735543 49.5491281 24.9717401
12.4552362 6.12921286 2.81055699 1.22934416 0.50751736
0.20300694 0.08120277 0.03248111
  0.00004813 -0.00002545  0.00001327 -0.00000634  0.00000253 -0.00000125  0.00000289 -0.00000301  0.00000437 -0.00000947
  0.00010796 -0.00005716  0.00002980 -0.00001425  0.00000568 -0.00000281  0.00000649 -0.00000674  0.00000986 -0.00002160
  0.00030139 -0.00015984  0.00008338 -0.00003985  0.00001589 -0.00000788  0.00001819 -0.00001891  0.00002743 -0.00005898
  0.00076763 -0.00040817  0.00021307 -0.00010193  0.00004064 -0.00002013  0.00004633 -0.00004814  0.00007080 -0.00015707
  0.00202451 -0.00108121  0.00056503 -0.00027004  0.00010771 -0.00005342  0.00012357 -0.00012859  0.00018487 -0.00038914
  0.00543449 -0.00291961  0.00152796 -0.00073193  0.00029179 -0.00014444  0.00033153 -0.00034428  0.00051284 -0.00117016
  0.01493379 -0.00810616  0.00425364 -0.00203321  0.00081137 -0.00040274  0.00093506 -0.00097405  0.00137816 -0.00279092
  0.04092895 -0.02255624  0.01187920 -0.00570567  0.00227477 -0.00112507  0.00257210 -0.00266884  0.00404978 -0.00960132
  0.10608046 -0.06012973  0.03190610 -0.01527623  0.00610197 -0.00303255  0.00707440 -0.00737982  0.01022689 -0.01966328
  0.23472762 -0.13847662  0.07422421 -0.03587714  0.01431120 -0.00706850  0.01605771 -0.01664638  0.02604088 -0.06541653
  0.37397471 -0.23071829  0.12530438 -0.06010369  0.02406641 -0.01200768  0.02844972 -0.02979198  0.03836539 -0.05870650
  0.32637560 -0.14219874  0.06476859 -0.03078135  0.01202743 -0.00574460  0.01121013 -0.01107467  0.02976724 -0.12967227
  0.10301997  0.31371572 -0.26679926  0.14679356 -0.05971068  0.02922136 -0.06285465  0.06525027 -0.13375249  0.48699653
  0.00279883  0.58578562 -0.51762506  0.27432716 -0.11325161  0.05771272 -0.14660862  0.15761475 -0.15029261 -0.05710918
  0.00150649  0.23358865  0.11023319 -0.10683203  0.05142216 -0.02906200  0.09756271 -0.11732246  0.01683184  0.61204634
 -0.00095180  0.01401560  0.76319724 -0.68927026  0.30988551 -0.15242472  0.31496209 -0.33641747  0.88199331 -3.79864401
  0.00045267  0.00132789  0.32016400 -0.04511906 -0.00162654 -0.00518453  0.07997886 -0.05115869 -0.71607493  6.56290363
 -0.00020896 -0.00070083  0.01038341  0.88374783 -0.61491714  0.36102230 -1.15072284  1.45627463 -1.27583058 -6.32200976
  0.00010657  0.00025773  0.00235435  0.31474680 -0.04831571 -0.05204337  0.90634525 -2.08285190  3.26910258  4.46406851
 -0.00005157 -0.00013023 -0.00120630 -0.00383958  0.78520161 -0.58615302  0.86865431  0.98771214 -3.97935188 -2.74285254
  0.00002586  0.00006609  0.00059212  0.00634125  0.36883826 -0.00466344 -1.59594257  0.87816114  3.68442439  1.63415798
 -0.00001209 -0.00003101 -0.00027656 -0.00295588  0.00974361  0.76011913  0.27235757 -2.09613696 -2.66553378 -0.87566770
  0.00000381  0.00000973  0.00008800  0.00091901  0.00393773  0.34466237  0.62808706  1.47820015  1.14931187  0.30608564
  5
   -674.8688   -169.6274    -42.0040     -8.6576     -1.0675
* d-type ANO's, max 9 functions can be used.
   17    9
14084.0491 5932.99899 2559.35768 1134.91825 515.305346
243.174276 118.688499 59.6159312 30.2863196 15.2365445
7.68445704 3.64104506 1.70325241 0.73259567 0.28728880
0.11491552 0.04596620
  0.00033947 -0.00019023  0.00008419 -0.00002417  0.00004083 -0.00003548  0.00003863 -0.00006292  0.00029280
  0.00087232 -0.00048982  0.00021318 -0.00006071  0.00010152 -0.00010949  0.00019397 -0.00021281 -0.00033985
  0.00421488 -0.00237849  0.00105557 -0.00030337  0.00051255 -0.00043785  0.00045133 -0.00076917  0.00401376
  0.01703309 -0.00967795  0.00424535 -0.00121267  0.00203445 -0.00205958  0.00326543 -0.00389601 -0.00009514
  0.06291111 -0.03624040  0.01611232 -0.00462731  0.00780232 -0.00694140  0.00816364 -0.01245559  0.04698218
  0.17911310 -0.10506406  0.04647235 -0.01329670  0.02232463 -0.02225591  0.03428952 -0.04192641  0.01679458
  0.34934592 -0.20316127  0.09073789 -0.02609426  0.04412264 -0.03858556  0.04278248 -0.06978053  0.31473873
  0.38813387 -0.17873879  0.07131230 -0.01995191  0.03349256 -0.04024276  0.08085696 -0.08488816 -0.23519250
  0.18763824  0.17180025 -0.11169370  0.03337826 -0.05563803  0.06983471 -0.15634628  0.15359215  0.57080477
  0.02706789  0.52735191 -0.31782646  0.09595347 -0.16736694  0.12700314 -0.06579834  0.26242278 -2.88759649
  0.00084101  0.37662260 -0.10989972  0.02471010 -0.04116428  0.12290035 -0.39434892  0.25967141  4.84616576
 -0.00003822  0.06836521  0.47621528 -0.17555510  0.33376318 -0.54239041  1.43598054 -2.08783457 -4.38506153
  0.00002880 -0.00152521  0.54344354 -0.20058828  0.39430219 -0.12141357 -1.28617492  3.16695955  2.75509890
 -0.00002099  0.00096100  0.14989230  0.18725811 -0.87935533  1.20082443 -0.09192192 -2.80797646 -1.39285945
  0.00000923 -0.00046099  0.00134945  0.50952218 -0.29430878 -1.07660804  1.34134400  2.16650043  0.72061433
 -0.00000508  0.00020151  0.00174976  0.42239716  0.61566420 -0.14601533 -1.79188183 -1.54903688 -0.38653799
  0.00000149 -0.00007095 -0.00080993  0.10979938  0.29871334  0.84245268  1.14710555  0.71728161  0.14447175
  4
   -135.0533    -28.7666     -4.1465     -0.2081
* f-type ANO's, max 7 functions can be used.
   13    7
919.258612 423.117986 202.380171 98.0735543 49.5491281
24.9717401 12.4552362 6.12921286 2.81055699 1.22934416
0.50751736 0.20300694 0.08120277
  0.00097235 -0.00029824  0.00025710 -0.00028087  0.00017144 -0.00060108  0.00194136
  0.00386712 -0.00116669  0.00103459 -0.00163669  0.00166968 -0.00078016 -0.00098001
  0.02099706 -0.00645060  0.00559096 -0.00657790  0.00463048 -0.01152696  0.03411839
  0.07364151 -0.02245382  0.01978025 -0.02856186  0.02653081 -0.02325099  0.02695220
  0.19237514 -0.05918698  0.05138879 -0.06218007  0.04587933 -0.09999081  0.27586962
  0.34558643 -0.09986172  0.08701092 -0.12853200  0.12327356 -0.09004961  0.03868733
  0.38110040 -0.09087863  0.07233751 -0.06378087  0.02097043 -0.18955168  0.62954427
  0.22259696  0.05944036 -0.06841763  0.04998179  0.00444742  0.44907446 -2.19144007
  0.04779151  0.30881412 -0.30813065  0.63234650 -0.85806468  0.45176433  2.43152715
 -0.00024132  0.43952706 -0.30842150 -0.10960497  1.15213724 -1.44987980 -1.68511594
  0.00084422  0.33897518  0.31127779 -0.84172394 -0.26896641  1.76982701  1.02454931
 -0.00034235  0.14449536  0.51507720  0.40409435 -0.80926157 -1.57283934 -0.61813959
  0.00012829  0.00955121  0.30190651  0.46743469  0.93444010  0.87571358  0.27578596
  2
    -14.9683  -0.3783
* g-type ANO's, max 5 functions can be used.
    5    5
3.64104506 1.70325241 0.73259567 0.28728880 0.11491552
  0.10060766 -0.13070290  0.42421429 -0.78334372  1.20431475
  0.26848794 -0.51609772  0.56182889  0.56698267 -1.73369719
  0.59081645 -0.10454082 -0.97361898  0.28548385  1.43856604
  0.27489743  0.66690153  0.27608881 -0.96908071 -1.09413454
  0.05856810  0.27949754  0.45571684  0.98131659  0.64980257
  0
* h-type ANO's, max 3 functions can be used.
    3    3
0.87911480 0.33517027 0.13406808
  0.88366614 -0.70601921  0.30903755
  0.18725231  1.01899407 -0.88951198
  0.06127511  0.14543540  1.18913311
  0
************************************************************************
/Np.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
Chem. Phys.Letters 409, 295-299 (2005).
************************************************************************
* Np Neptunium atom                                                    *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2             *
* Basic primitive: Widmark ANO-R                                       *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Np(6L,f4ds2)  0.000  CASPT2  1/3                        *
*              Np+(7L,f4ds)  0.000  CASPT2  1/3                        *
*              Np(6L,f4ds2)  0.010  CASPT2  1/3                        *
*                                                                      *
* Contraction range: 7s6p4d2f -  12s10p9d7f5g3h                        *
* Basis set convergence:                                               *
* Contraction           CASPT2 Np(6L,f4ds2))  IP(eV)                   *
* MB:7s6p4d2f	         -28736.93522028      5.664	               *
* DZP:8s7p5d3f1g	 -28737.21800240      6.020	               *
* TZP:9s8p6d4f2g1h       -28737.30178223      6.093	               *
* QZP:10s9p7d5f3g2h      -28737.32581597      6.152	               *
* large:12s10p9d7f5g3h   -28737.33484398      6.173	               *
* primitive	         -28737.33523211      6.173	               *
* expt (not J-averaged)      		      6.266	               *
* Calculation of the electronic spectrum including spin-orbit coupling *
* Included aree 5f46d7s2 6L, 6K, 6I, 6G, 6H and 4G                     *
* Basis set: 10s9p7d5f3g2h                                             *
* Experimental values from NIST within parentheses (in eV).            *
*----------------------------------------------------------------------*
*       Np                       Np+ (only 7L,7K, 7I)                  *
*  6L 11/2   0.000(0.	)       7L 5 	0.000(0.000)		       *
*  6L 13/2   0.319(0.434)	7L 6 	0.261(0.220)		       *
*  6L 15/2   0.687(0.855)	7L 7 	0.566(0.594)		       *
*  6L 17/2   1.100(1.242)	7L 8 	0.914			       *
*  6L 19/2   1.560(1.603)	7L 9 	1.306			       *
*  6L 21/2   2.092(1.990)	7L 10	1.742			       *
*  6K  9/2   0.332(0.252)	7L 11	2.221			       *
*  6K 11/2   0.607(0.642)	7K 4 	0.388(0.307)		       *
*  6K 13/2   0.927(0.966)	7K 5 	0.606(0.497)		       *
*  6K 15/2   1.309(1.302)	7K 6 	0.868			       *
*  6K 17/2   1.734(1.605)	7K 7 	1.174			       *
*  6K 19/2   2.212(1.899)	7K 8 	1.523			       *
*  6I  7/2   0.407(0.427)	7K 9 	1.916			       *
*  6I  9/2   0.694(0.823)	7K 10	2.353			       *
*  6I 11/2   1.026(1.201)	7I 3 	0.671(0.522)		       *
*  6I 13/2   1.385(1.411)	7I 4 	0.845(0.676)		       *
*  6G  3/2   0.854(0.802)	7I 5 	1.064			       *
*  6H  5/2   0.880(0.869)	7I 6 	1.325	     IP: 6.14 (6.26)   *
************************************************************************
Options
OrbitalEnergies
EndOptions
   93.00   5
* s-type ANO's, max 12 functions can be used.
   26    12
54864668.2 14040009.9 4476451.80 1543684.75 566953.466
217132.780 86207.9275 35100.9143 14535.1745 6120.46614
2637.80466 1168.41635 529.953554 249.908662 121.935458
61.2379354 31.1046482 15.6603121 7.91276020 3.75960486
1.75716403 0.75002319 0.29283572 0.11713428 0.04685371
0.01874148
  0.00233184 -0.00097190  0.00047511 -0.00024718  0.00012306 -0.00005441  0.00001738 -0.00003799  0.00006304 -0.00008558  0.00008756  -0.00021889
  0.00224790 -0.00093955  0.00045952 -0.00023911  0.00011905 -0.00005263  0.00001681 -0.00003676  0.00006103 -0.00008297  0.00008460  -0.00020988
  0.00621237 -0.00259956  0.00127170 -0.00066173  0.00032947 -0.00014567  0.00004653 -0.00010170  0.00016871 -0.00022884  0.00023457  -0.00058906
  0.00933599 -0.00392789  0.00192327 -0.00100109  0.00049845 -0.00022037  0.00007040 -0.00015396  0.00025571 -0.00034799  0.00035394  -0.00087287
  0.01847590 -0.00782043  0.00383347 -0.00199566  0.00099378 -0.00043944  0.00014037 -0.00030668  0.00050836 -0.00068827  0.00070879  -0.00179906
  0.03084716 -0.01321977  0.00649370 -0.00338308  0.00168477 -0.00074483  0.00023795 -0.00052071  0.00086587 -0.00118200  0.00119359  -0.00289333
  0.05554786 -0.02422257  0.01193640 -0.00622142  0.00309936 -0.00137081  0.00043786 -0.00095572  0.00158130 -0.00213048  0.00222030  -0.00578884
  0.09512061 -0.04277172  0.02118824 -0.01106469  0.00551312 -0.00243718  0.00077870 -0.00170659  0.00284598 -0.00391368  0.00388473  -0.00902113
  0.16377326 -0.07721817  0.03859799 -0.02018439  0.01006609 -0.00445453  0.00142270 -0.00309874  0.00510573 -0.00680394  0.00728264  -0.02009193
  0.25475948 -0.13041322  0.06617422 -0.03478990  0.01736178 -0.00767462  0.00245285 -0.00539572  0.00906189 -0.01268134  0.01207126  -0.02495256
  0.31876027 -0.18235328  0.09469667 -0.04994536  0.02498090 -0.01107375  0.00353530 -0.00763911  0.01238868 -0.01581979  0.01871066  -0.06154284
  0.23403763 -0.11935846  0.05885613 -0.03088891  0.01535232 -0.00673931  0.00216037 -0.00497658  0.00907481 -0.01513552  0.00844991   0.02009258
  0.05888598  0.23963578 -0.19355690  0.11504112 -0.05920735  0.02626480 -0.00842293  0.01917907 -0.03424867  0.05483536 -0.03699219  -0.01668620
  0.00044606  0.58703964 -0.59158577  0.37050362 -0.19464714  0.08755145 -0.02797108  0.05941643 -0.09286025  0.10636378 -0.16392405   0.73438461
  0.00074438  0.30510481 -0.28576906  0.19340766 -0.10314702  0.04548235 -0.01471764  0.03734897 -0.07836178  0.16240703 -0.03021548  -0.72644598
 -0.00047572  0.02307023  0.76776530 -0.86305899  0.52965253 -0.24427756  0.07904520 -0.18776042  0.35699432 -0.64226514  0.37205624   0.63734277
  0.00025667  0.00205965  0.59230545 -0.82961348  0.55928094 -0.27294834  0.08764239 -0.16914774  0.20534942 -0.01008760  0.67412218  -5.36734306
 -0.00014825 -0.00124838  0.04563491  0.88086309 -0.88290215  0.47521023 -0.15483357  0.31126139 -0.41422764  0.21618593 -1.77473439  14.50060163
  0.00008813  0.00054220  0.00806235  0.76814434 -1.15007063  0.67378716 -0.22946615  0.61132899 -1.32573835  2.79157414 -0.39197791 -19.31864850
 -0.00004572 -0.00026677 -0.00416239  0.03448632  1.02925987 -0.86978573  0.31539711 -1.01189927  2.61139165 -7.00472178  5.07247026  16.77770256
  0.00002223  0.00014182  0.00196241  0.00838174  0.75258734 -0.92675364  0.35162411 -0.52274879 -0.39161413  7.58411130 -8.05192618 -11.10009745
 -0.00001009 -0.00006297 -0.00092621 -0.00381745 -0.00474963  0.97302834 -0.46414280  1.73594690 -3.16586497 -4.30119625  8.16882985   6.06956127
  0.00000494  0.00002982  0.00046275  0.00184950  0.01466522  0.67488151 -0.60377598 -0.20811589  4.23906943  0.34086389 -7.67289495  -3.47183785
 -0.00000263 -0.00001603 -0.00024667 -0.00102107 -0.00785146 -0.04559086  0.37089738 -1.66328425 -2.26466523  2.60830572  6.96770932   2.18366794
  0.00000121  0.00000740  0.00011516  0.00048388  0.00415651  0.03695702  0.84264816  0.50388734 -0.44274548 -3.35953417 -4.96861667  -1.19679290
 -0.00000035 -0.00000212 -0.00003276 -0.00013641 -0.00103295 -0.00754116  0.13003528  0.76108698  1.00242887  1.72062028  1.98293610   0.40217617
  7
  -4373.2005   -828.8719   -213.2883    -56.4308    -13.1550     -2.1943     -0.2030
* p-type ANO's, max 10 functions can be used.
   23    10
25666029.3 5345819.80 1331478.11 372720.587 114299.539
37909.2382 13540.3180 5203.40804 2142.88429 937.224387
430.535350 205.643771 99.5221917 50.3082418 25.3747946
12.6508438 6.21733806 2.83860887 1.23080597 0.50947032
0.20378813 0.08151525 0.03260610
  0.00005021 -0.00002661  0.00001391 -0.00000670  0.00000267 -0.00000134  0.00000308 -0.00000319  0.00000456 -0.00000963
  0.00011172 -0.00005927  0.00003101 -0.00001493  0.00000596 -0.00000298  0.00000686 -0.00000710  0.00001022 -0.00002176
  0.00031136 -0.00016546  0.00008659 -0.00004169  0.00001664 -0.00000832  0.00001920 -0.00001986  0.00002831 -0.00005942
  0.00078988 -0.00042087  0.00022041 -0.00010622  0.00004238 -0.00002118  0.00004875 -0.00005048  0.00007306 -0.00015706
  0.00207605 -0.00111112  0.00058252 -0.00028046  0.00011194 -0.00005600  0.00012945 -0.00013386  0.00018890 -0.00039019
  0.00555268 -0.00298952  0.00156958 -0.00075750  0.00030220 -0.00015091  0.00034665 -0.00035928  0.00052738 -0.00115847
  0.01520878 -0.00827444  0.00435621 -0.00209756  0.00083761 -0.00041944  0.00097230 -0.00100459  0.00139222 -0.00279182
  0.04156503 -0.02295920  0.01213100 -0.00587087  0.00234239 -0.00116866  0.00267609 -0.00277755  0.00416167 -0.00941757
  0.10745026 -0.06105809  0.03250807 -0.01567818  0.00626668 -0.00314203  0.00731196 -0.00754667  0.01021004 -0.01966854
  0.23708604 -0.14017784  0.07538569 -0.03672302  0.01466051 -0.00730407  0.01664108 -0.01732067  0.02684476 -0.06357751
  0.37559466 -0.23201688  0.12639753 -0.06104441  0.02445780 -0.01231378  0.02902559 -0.02982265  0.03693762 -0.05934824
  0.32403994 -0.13758275  0.06166543 -0.02948303  0.01150863 -0.00552123  0.01102333 -0.01199614  0.03287683 -0.11922218
  0.10014111  0.32393717 -0.27645166  0.15364009 -0.06260628  0.03091190 -0.06762546  0.07301844 -0.14905970  0.47027737
  0.00241723  0.58293903 -0.51657322  0.27519081 -0.11370290  0.05855877 -0.14663059  0.14990394 -0.12237289 -0.03274778
  0.00148229  0.22627951  0.13058431 -0.12111672  0.05779688 -0.03286226  0.10268885 -0.10798394 -0.02468745  0.51039118
 -0.00092748  0.01301961  0.76790473 -0.70840301  0.32018830 -0.15891836  0.33816981 -0.38938665  1.00471886 -3.58499457
  0.00043774  0.00118144  0.30481396  0.00130730 -0.02878193  0.00894745  0.02913788  0.06473161 -1.00683694  6.34338804
 -0.00019890 -0.00064241  0.00846686  0.89474569 -0.62776852  0.37603922 -1.16260304  1.35595549 -0.84793764 -6.22019869
  0.00010150  0.00023194  0.00226591  0.28258925  0.00587713 -0.10472227  1.06005374 -2.13627988  2.90906592  4.52670610
 -0.00004984 -0.00011826 -0.00116114 -0.00476659  0.78779264 -0.57082507  0.67466731  1.19517728 -3.82953347 -2.89660520
  0.00002501  0.00005997  0.00056945  0.00565731  0.34176766  0.04956173 -1.51108288  0.66243343  3.69547870  1.77473784
 -0.00001170 -0.00002816 -0.00026548 -0.00257508  0.00764289  0.72393033  0.27239897 -1.97417102 -2.73278738 -0.97003018
  0.00000368  0.00000883  0.00008440  0.00079589  0.00342782  0.35160094  0.62407946  1.43997238  1.18643460  0.34253626
  5
   -693.2178   -175.0149    -43.6616     -9.0612     -1.1008
* d-type ANO's, max 9 functions can be used.
   17    9
14535.1745 6120.46614 2637.80466 1168.41635 529.953554
249.908662 121.935458 61.2379354 31.1046482 15.6603121
7.91276020 3.75960486 1.75716403 0.75002319 0.29283572
0.11713428 0.04685371
  0.00034241 -0.00019286  0.00008627 -0.00002529  0.00004138 -0.00003644  0.00004204 -0.00006850  0.00029213
  0.00087538 -0.00049398  0.00021734 -0.00006328  0.00010376 -0.00011382  0.00020388 -0.00018608 -0.00029918
  0.00422146 -0.00239451  0.00107424 -0.00031517  0.00051546 -0.00044579  0.00048903 -0.00084673  0.00397841
  0.01702872 -0.00972419  0.00431229 -0.00125871  0.00206291 -0.00212371  0.00344089 -0.00360059  0.00041980
  0.06288001 -0.03640952  0.01636526 -0.00479910  0.00784989 -0.00707857  0.00874106 -0.01309074  0.04708118
  0.17907253 -0.10556656  0.04720843 -0.01380167  0.02261841 -0.02292920  0.03620838 -0.03932672  0.02146361
  0.34948016 -0.20427466  0.09223952 -0.02708287  0.04437279 -0.03928586  0.04595657 -0.07482874  0.31257968
  0.38833101 -0.17930546  0.07214930 -0.02063436  0.03413390 -0.04181493  0.08430620 -0.06874750 -0.22519644
  0.18752939  0.17395241 -0.11472804  0.03515748 -0.05813690  0.07407834 -0.16514178  0.12316374  0.52332606
  0.02684213  0.52984119 -0.32418166  0.09996062 -0.16747546  0.12734705 -0.07551678  0.32737182 -2.81920148
  0.00084175  0.37348519 -0.10496910  0.02355461 -0.04219678  0.13068704 -0.40640039  0.11199739  4.82057397
 -0.00006288  0.06630490  0.48898333 -0.18613865  0.35505020 -0.58733721  1.55062148 -1.86073039 -4.40739687
  0.00003425 -0.00140879  0.53844189 -0.19993372  0.35655392 -0.04238456 -1.50171725  2.96676382  2.78229205
 -0.00002512  0.00089073  0.14158624  0.21113383 -0.88880251  1.14821219  0.14452824 -2.73752424 -1.42218017
  0.00001038 -0.00042347  0.00040127  0.52111038 -0.24292616 -1.09449436  1.15558056  2.22174070  0.75855191
 -0.00000597  0.00018733  0.00188973  0.40355376  0.61486451 -0.09266702 -1.68727668 -1.65381285 -0.42041182
  0.00000170 -0.00006562 -0.00083524  0.09623171  0.29450414  0.82236629  1.11473865  0.78602981  0.16132173
  4
   -139.3745    -30.0071     -4.3849     -0.2178
* f-type ANO's, max 7 functions can be used.
   13     7
937.224387 430.535350 205.643771 99.5221917 50.3082418
25.3747946 12.6508438 6.21733806 2.83860887 1.23080597
0.50947032 0.20378813 0.08151525
  0.00100365 -0.00032147  0.00028993 -0.00029771  0.00025570 -0.00074256  0.00180981
  0.00400975 -0.00126902  0.00120036 -0.00169309  0.00158415 -0.00048583  0.00021603
  0.02173735 -0.00697992  0.00635188 -0.00695148  0.00608342 -0.01385119  0.03300835
  0.07608104 -0.02430968  0.02273011 -0.02966932  0.02712738 -0.02215837  0.04078548
  0.19677585 -0.06327479  0.05774165 -0.06461674  0.05697050 -0.11750147  0.27121253
  0.35034961 -0.10572310  0.09753543 -0.12958041  0.11901499 -0.06989575  0.07655730
  0.38073887 -0.09232360  0.07401908 -0.05848246  0.04288459 -0.22237945  0.46410099
  0.21378569  0.07436281 -0.08868387  0.07793975 -0.08408931  0.61549225 -1.98904489
  0.04239647  0.33891013 -0.36357451  0.64988234 -0.78690932  0.11121527  2.35807821
 -0.00048830  0.44605938 -0.25684600 -0.29830632  1.27101882 -1.13802869 -1.74789425
  0.00079988  0.31239523  0.41909003 -0.72939424 -0.57395400  1.63994673  1.14403248
 -0.00031933  0.11759866  0.49465673  0.53216316 -0.53859862 -1.60565562 -0.73324053
  0.00011894  0.00415996  0.21178220  0.40802591  0.87017482  0.96697510  0.34656045
  2
    -15.8927     -0.4372
* g-type ANO's, max 5 functions can be used.
    5     5
3.75960486 1.75716403 0.75002319 0.29283572 0.11713428
  0.12977946 -0.21613974  0.49287127 -0.85492083  1.10455164
  0.31597323 -0.55749406  0.35962004  0.79607464 -1.65370251
  0.57842368  0.10841838 -0.97679583  0.02584780  1.44219646
  0.22882970  0.63906464  0.48001586 -0.79559472 -1.17506190
  0.03679607  0.18738329  0.39709304  0.95527241  0.75137448
  0
* h-type ANO's, max 3 functions can be used.
    3      3
0.90002782 0.35140286 0.04685371
  0.90993057 -0.70788155  0.06978021
  0.16014963  1.13437239 -0.16088746
  0.01682881  0.07411973  0.99916545
  0
************************************************************************
/Pu.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
Chem. Phys.Letters 409, 295-299 (2005).
************************************************************************
* Pu Plutonium atom                                                    *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2             *
* Basic primitive: Widmark ANO-R                                       *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Pu(7F,f6s2)   0.000  CASPT2  1/4                        *
*              Pu(7K,f5ds2)  0.000  CASPT2  1/4                        *
*              Pu+(8F,f6s)   0.000  CASPT2  1/4                        *
*              Pu(6L,f4ds2)  0.010  CASPT2  1/4                        *
*                                                                      *
* Contraction range: 7s6p4d2f -  12s10p9d7f5g3h                        *
* Basis set convergence:                                               *
* Contraction           CASPT2 Pu(7F,f6s2) Pu(7K,f5ds2)  IP(eV)        *
* MB:7s6p4d2f	         -29539.33692244       0.565     5.476         *
* DZP:8s7p5d3f1g	 -29539.71084322       1.335     6.062         *
* TZP:9s8p6d4f2g1h       -29539.80266205       1.464     5.765         *
* QZP:10s9p7d5f3g2h      -29539.82467815       1.390     5.782         *
* large:12s10p9d7f5g3h   -29539.83454117       1.378     5.797         *
* primitive	         -29539.83503264       1.378     5.797         *
* expt (J-averaged)                            1.057     5.940         *
************************************************************************
Options
OrbitalEnergies
EndOptions
   94.00   5
* s-type ANO's, max 12 functions can be used.
  26   12
54251644.2 13946738.0 4475086.73 1553698.38 574436.743
221248.993 88241.3091 36037.0726 14943.6392 6293.25614
2710.71852 1199.69701 543.735913 256.284068 125.026540
62.7882925 31.8857192 16.0667788 8.13273315 3.87472320
1.80868070 0.76584998 0.29740203 0.11896081 0.04758432
0.01903373
  0.00249294 -0.00104488  0.00051143 -0.00026669  0.00013346 -0.00005862  0.00001848 -0.00004516  0.00006327 -0.00008505  0.00010076  -0.00023239
  0.00235140 -0.00098842  0.00048403 -0.00025245  0.00012634 -0.00005549  0.00001749 -0.00004276  0.00005995 -0.00008066  0.00009531  -0.00021804
  0.00653693 -0.00275085  0.00134740 -0.00070274  0.00035170 -0.00015448  0.00004869 -0.00011897  0.00016667 -0.00022387  0.00026565  -0.00061555
  0.00964595 -0.00408162  0.00200109 -0.00104402  0.00052250 -0.00022949  0.00007233 -0.00017689  0.00024808 -0.00033412  0.00039399  -0.00089566
  0.01907604 -0.00812043  0.00398560 -0.00207968  0.00104099 -0.00045729  0.00014412 -0.00035202  0.00049281 -0.00066091  0.00078723  -0.00184482
  0.03150027 -0.01357709  0.00667780 -0.00348709  0.00174550 -0.00076663  0.00024163 -0.00059136  0.00083027 -0.00112108  0.00131433  -0.00293445
  0.05650682 -0.02477954  0.01222662 -0.00638752  0.00319870 -0.00140547  0.00044293 -0.00108062  0.00151028 -0.00201739  0.00242609  -0.00584677
  0.09609109 -0.04344512  0.02154924 -0.01127942  0.00564882 -0.00248086  0.00078203 -0.00191733  0.00269890 -0.00366617  0.00423970  -0.00905370
  0.16472266 -0.07805836  0.03906669 -0.02047705  0.01026592 -0.00451307  0.00142215 -0.00346078  0.00481859 -0.00637950  0.00783786  -0.02003476
  0.25481578 -0.13094872  0.06651635 -0.03504993  0.01757925 -0.00772019  0.00243426 -0.00599501  0.00849306 -0.01170462  0.01308886  -0.02476955
  0.31761116 -0.18173802  0.09441320 -0.04990052  0.02509460 -0.01105038  0.00348089 -0.00838832  0.01151021 -0.01471288  0.01961329  -0.06047090
  0.23268679 -0.11630419  0.05683691 -0.02981435  0.01485819 -0.00647867  0.00204841 -0.00534712  0.00818643 -0.01314229  0.00949785   0.02059673
  0.05868708  0.24362767 -0.19745038  0.11772265 -0.06086874  0.02683852 -0.00848849  0.02176959 -0.03256682  0.05014633 -0.04294944  -0.01427971
  0.00040681  0.58611657 -0.59242107  0.37227366 -0.19689085  0.08798137 -0.02773541  0.06543303 -0.08680951  0.10179484 -0.16858767   0.72411625
  0.00078369  0.30135670 -0.27638631  0.18646367 -0.09935204  0.04350871 -0.01387960  0.04091411 -0.07136719  0.13881894 -0.04709232  -0.71688743
 -0.00050984  0.02247790  0.77319659 -0.87528722  0.54026292 -0.24787974  0.07906794 -0.21317116  0.33784373 -0.57700863  0.44183799   0.60562270
  0.00028371  0.00195841  0.58522617 -0.81793898  0.55804184 -0.27082025  0.08580637 -0.17884992  0.18580074 -0.04360807  0.63006181  -5.29737268
 -0.00016713 -0.00118006  0.04358614  0.89759732 -0.91800234  0.49208936 -0.15817521  0.34671743 -0.39875536  0.28577711 -1.73371242  14.48186557
  0.00009959  0.00050312  0.00803096  0.75604534 -1.13490552  0.66289203 -0.22193071  0.68921453 -1.23409432  2.41518618 -0.70020544 -19.40986429
 -0.00005157 -0.00024315 -0.00413091  0.03181824  1.06396183 -0.90451901  0.32117221 -1.20360454  2.49916632 -6.11234302  5.75530280  16.83755787
  0.00002485  0.00012640  0.00192280  0.00827614  0.72715003 -0.87048767  0.32189867 -0.43793621 -0.50872660  6.31019519 -8.75554296 -11.03067632
 -0.00001116 -0.00005516 -0.00089581 -0.00369577 -0.00432805  0.96490379 -0.44502810  1.88778147 -2.78845238 -2.98600919  8.57458885   5.97221631
  0.00000548  0.00002673  0.00044694  0.00179336  0.01431025  0.65220109 -0.55146445 -0.48383002  3.80109805 -0.88472036 -7.73740670  -3.40091182
 -0.00000295 -0.00001436 -0.00024081 -0.00099711 -0.00752537 -0.04141520  0.27288504 -1.40924878 -1.83142348  3.62280626  6.67681151   2.10301145
  0.00000137  0.00000659  0.00011341  0.00047579  0.00400267  0.04745318  0.84553192  0.34930435 -0.86735339 -3.92780701 -4.49229445  -1.11344409
 -0.00000039 -0.00000192 -0.00003192 -0.00013268 -0.00097007 -0.00440201  0.18245048  0.76857229  1.22410903  1.87096952  1.70084867   0.35961642
  7
  -4488.4203   -854.1517   -220.5188    -58.6860    -13.7593     -2.2748     -0.2055
* p-type ANO's, max 10 functions can be used.
   23   10
26053465.8 5488687.63 1377376.70 387581.700 119257.397
39624.1764 14156.7751 5434.86001 2234.38931 975.552922
447.538825 213.646398 103.489554 52.4220770 26.5045933
13.2414502 6.51981068 2.95384481 1.27341595 0.52571298
0.21028519 0.08411407 0.03364563
  0.00005251 -0.00002788  0.00001463 -0.00000708  0.00000279 -0.00000138  0.00000340 -0.00000337  0.00000484 -0.00001018
  0.00011499 -0.00006113  0.00003208 -0.00001553  0.00000613 -0.00000302  0.00000744 -0.00000740  0.00001068 -0.00002264
  0.00031926 -0.00017001  0.00008925 -0.00004320  0.00001705 -0.00000841  0.00002074 -0.00002059  0.00002945 -0.00006161
  0.00080345 -0.00042897  0.00022536 -0.00010920  0.00004308 -0.00002124  0.00005226 -0.00005200  0.00007553 -0.00016142
  0.00209793 -0.00112513  0.00059174 -0.00028642  0.00011302 -0.00005580  0.00013781 -0.00013658  0.00019348 -0.00039902
  0.00557067 -0.00300531  0.00158287 -0.00076811  0.00030301 -0.00014926  0.00036659 -0.00036562  0.00053851 -0.00117331
  0.01516097 -0.00826522  0.00436518 -0.00211297  0.00083415 -0.00041224  0.00102088 -0.00100898  0.00140372 -0.00281919
  0.04122835 -0.02281570  0.01209316 -0.00588526  0.00232208 -0.00114257  0.00279828 -0.00280105  0.00421037 -0.00942326
  0.10630969 -0.06050789  0.03231526 -0.01566569  0.00618980 -0.00306357  0.00761389 -0.00749848  0.01017987 -0.01971391
  0.23479423 -0.13896132  0.07495323 -0.03672224  0.01449947 -0.00712191  0.01736234 -0.01749399  0.02719096 -0.06342165
  0.37401841 -0.23126007  0.12636289 -0.06132171  0.02427899 -0.01207563  0.03036539 -0.02951959  0.03662073 -0.06018959
  0.32659545 -0.14142712  0.06432538 -0.03108522  0.01205014 -0.00567641  0.01235590 -0.01404071  0.03611429 -0.12135390
  0.10335081  0.31411357 -0.26974106  0.15131832 -0.06107053  0.02961348 -0.06953991  0.07535064 -0.15342679  0.46599808
  0.00283068  0.58329938 -0.51920510  0.27785946 -0.11332534  0.05786249 -0.15407488  0.14424258 -0.11359106 -0.01899640
  0.00152398  0.23467235  0.11053400 -0.10707164  0.05076615 -0.02947232  0.09931449 -0.08544105 -0.06031518  0.51409519
 -0.00094790  0.01421998  0.76929242 -0.71846641  0.32234650 -0.15624099  0.35909306 -0.43186285  1.07400479 -3.59098064
  0.00044254  0.00125059  0.31616926 -0.00724991 -0.02685694  0.00447973  0.03563052  0.12526773 -1.09663305  6.26032746
 -0.00019825 -0.00065839  0.00898156  0.90231025 -0.62167485  0.37098565 -1.22178254  1.28587584 -0.72103681 -6.09340517
  0.00010118  0.00025907  0.00224984  0.27893846  0.01000959 -0.10770755  1.13584258 -2.12792923  2.76577109  4.47510011
 -0.00004985 -0.00013089 -0.00119290 -0.00420668  0.76945815 -0.54084565  0.64424156  1.30124832 -3.73896598 -2.91201269
  0.00002535  0.00006648  0.00059681  0.00557816  0.35435053  0.01785314 -1.52433262  0.52656027  3.67939510  1.80896366
 -0.00001184 -0.00003141 -0.00027880 -0.00247204  0.01073119  0.69719157  0.31522545 -1.91037137 -2.76751825 -0.99292568
  0.00000373  0.00000984  0.00008886  0.00076614  0.00374004  0.39285366  0.56626491  1.42532503  1.21651001  0.35027175
  5
   -711.8592   -180.4896    -45.3340     -9.4530     -1.1220
* d-type ANO's, max 9 functions can be used.
   17    9
14943.6392 6293.25614 2710.71852 1199.69701 543.735913
256.284068 125.026540 62.7882925 31.8857192 16.0667788
8.13273315 3.87472320 1.80868070 0.76584998 0.29740203
0.11896081 0.04758432
  0.00034733 -0.00019670  0.00008839 -0.00002801  0.00004253 -0.00004105  0.00004427 -0.00007122  0.00029214
  0.00088222 -0.00050043  0.00022116 -0.00006961  0.00010726 -0.00014075  0.00020150 -0.00015242 -0.00028376
  0.00424777 -0.00242282  0.00109194 -0.00034623  0.00052510 -0.00049313  0.00051414 -0.00088754  0.00395520
  0.01709053 -0.00981162  0.00437069 -0.00137916  0.00211579 -0.00254973  0.00342545 -0.00316322  0.00059082
  0.06304124 -0.03670615  0.01657582 -0.00525368  0.00798551 -0.00797901  0.00899248 -0.01315395  0.04693903
  0.17940614 -0.10632646  0.04776644 -0.01509645  0.02313787 -0.02731400  0.03611712 -0.03506659  0.02263496
  0.34991770 -0.20562350  0.09328472 -0.02960725  0.04502713 -0.04368894  0.04754558 -0.07653841  0.31009942
  0.38826691 -0.17947282  0.07228543 -0.02235643  0.03497790 -0.05294665  0.08191499 -0.05029845 -0.22168543
  0.18690613  0.17717557 -0.11766398  0.03901652 -0.06110937  0.09812479 -0.16331476  0.08667269  0.50600777
  0.02644473  0.53289017 -0.32900220  0.10983630 -0.16920131  0.12702859 -0.09236319  0.38037689 -2.79329677
  0.00084591  0.36968470 -0.09799202  0.02296622 -0.04423844  0.19421836 -0.37871385 -0.03268399  4.82371694
 -0.00009659  0.06342264  0.49942051 -0.20801823  0.37936241 -0.82289073  1.61694633 -1.58046420 -4.43275005
  0.00003789 -0.00183006  0.53181318 -0.21125477  0.33053562  0.24613598 -1.80782934  2.67474299  2.79699700
 -0.00003095  0.00066393  0.13699443  0.26789836 -0.93157433  1.05965025  0.67144317 -2.58908909 -1.43686590
  0.00001226 -0.00037767  0.00047702  0.52755077 -0.15682740 -1.33884833  0.63285382  2.25941876  0.78477885
 -0.00000670  0.00017096  0.00226222  0.35099908  0.64302719  0.29093549 -1.45269443 -1.82801030 -0.44806924
  0.00000205 -0.00005814 -0.00080259  0.10995684  0.24616825  0.59225414  1.14975138  0.93714991  0.17673949
  4
   -143.7524    -31.2499     -4.6176     -0.2247
* f-type ANO's, max 7 functions can be used.
   13    7
975.552922 447.538825 213.646398 103.489554 52.4220770
26.5045933 13.2414502 6.51981068 2.95384481 1.27341595
0.52571298 0.21028519 0.08411407
  0.00098630 -0.00032327  0.00031174 -0.00031687  0.00031770 -0.00082712  0.00173097 -0.00101852
  0.00395391 -0.00127220  0.00127842 -0.00170770  0.00148757 -0.00038833  0.00092679  0.02330933
  0.02144404 -0.00703978  0.00684354 -0.00733922  0.00714246 -0.01537388  0.03243714  0.00414378
  0.07517896 -0.02446783  0.02435130 -0.03038835  0.02721521 -0.02273636  0.04966878  0.31254498
  0.19477800 -0.06403178  0.06241178 -0.06817982  0.06581683 -0.13063687  0.27199887  0.09542907
  0.34930917 -0.10736653  0.10496923 -0.13202341  0.11540390 -0.06393799  0.10209887  1.02637746
  0.38214148 -0.09515665  0.07996383 -0.06244423  0.06107815 -0.23497860  0.35434799 -2.72191866
  0.21513776  0.07824573 -0.10370734  0.10370256 -0.15303217  0.70076641 -1.83191065  2.64754223
  0.04203903  0.35025383 -0.39608983  0.65027309 -0.69986781 -0.07298899  2.27680972 -1.59872212
 -0.00082314  0.44479037 -0.21945688 -0.39461221  1.27952189 -0.94966410 -1.76952594  0.83538894
  0.00092234  0.30322031  0.44457029 -0.65896233 -0.70600556  1.53776542  1.20834905 -0.43259931
 -0.00037458  0.11469965  0.48217774  0.58530794 -0.40483158 -1.59267115 -0.79930440  0.22120878
  0.00013777  0.00722375  0.17647463  0.36632456  0.83617326  1.00293789  0.38772565 -0.08712604
  2
    -16.8053     -0.4797
* g-type ANO's, max 5 functions can be used.
    5    5
3.87472320 1.80868070 0.76584998 0.29740203 0.11896081
  0.16072694 -0.29446996  0.52339278 -0.87866538  1.04064838
  0.35222555 -0.54384067  0.19954664  0.89784187 -1.60170748
  0.55159242  0.25294819 -0.92258772 -0.09398920  1.43869645
  0.20214081  0.58569922  0.56371391 -0.71318415 -1.20941211
  0.02965220  0.14386149  0.38773446  0.93244402  0.79133255
  0
* h-type ANO's, max 3 functions can be used.
    3    3
0.91901997 0.35688243 0.14275297
  0.94318589 -0.65865802  0.28060996
  0.08572380  1.06997837 -0.86510514
  0.07194679  0.10879984  1.19424449
  0
************************************************************************
/Am.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
Chem. Phys.Letters 409, 295-299 (2005).
************************************************************************
* Am Americium atom                                                    *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2             *
* Basic primitive: Widmark ANO-R                                       *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Am(8S,f7s2)   0.000  CASPT2  1/4                        *
*              Am(8H,f6ds2)  0.000  CASPT2  1/4                        *
*              Am+(9S,f7s)   0.000  CASPT2  1/4                        *
*              Am(8S,f7s2)   0.010  CASPT2  1/4                        *
*                                                                      *
* Contraction range: 7s6p4d2f -  12s10p9d7f5g3h                        *
* Basis set convergence:                                               *
* Contraction           CASPT2 (8S,f7s2)      8H,f6ds2     IP(eV)      *
* MB:7s6p4d2f	         -30357.44652645       2.938	    5.544      *
* DZP:8s7p5d3f1g	 -30357.85945970       3.192	    5.933      *
* TZP:9s8p6d4f2g1h       -30357.96387714       3.139	    5.704      *
* QZP:10s9p7d5f3g2h      -30357.98867479       3.078	    5.753      *
* large:12s10p9d7f5g3h   -30357.99980448       3.066	    5.775      *
* primitive	         -30358.00041182       3.066	    5.776      *
* expt (J-averaged)      	               ?????	    5.974      *
************************************************************************
Options
OrbitalEnergies
EndOptions
   95.00   5
* s-type ANO's, max 12 functions can be used.
  26   12
54636061.1 14085902.6 4538104.28 1582377.12 587509.972
227074.802 90807.4450 37144.8315 15410.6785 6487.32993
2791.72204 1234.15385 558.743086 263.160227 128.332857
64.4347958 32.7123684 16.4949172 8.36279592 3.99386648
1.86155029 0.78198412 0.30181658 0.12072663 0.04829065
0.01931626
  0.00263526 -0.00111081  0.00054436 -0.00028450  0.00014317 -0.00006272  0.00001925 -0.00004280  0.00007084 -0.00009093  0.00010693  -0.00024460
  0.00244514 -0.00103372  0.00050683 -0.00026493  0.00013332 -0.00005841  0.00001793 -0.00003987  0.00006602 -0.00008482  0.00009949  -0.00022582
  0.00682430 -0.00288812  0.00141636 -0.00074035  0.00037260 -0.00016324  0.00005010 -0.00011136  0.00018428 -0.00023644  0.00027844  -0.00063980
  0.00992766 -0.00422490  0.00207388 -0.00108441  0.00054575 -0.00023909  0.00007338 -0.00016324  0.00027042 -0.00034768  0.00040698  -0.00091819
  0.01961593 -0.00839764  0.00412672 -0.00215812  0.00108631 -0.00047598  0.00014607 -0.00032456  0.00053675 -0.00068782  0.00081294  -0.00188823
  0.03210029 -0.01391411  0.00685198 -0.00358604  0.00180504 -0.00079074  0.00024270 -0.00054029  0.00089595 -0.00115428  0.00134369  -0.00297979
  0.05737959 -0.02530179  0.01249965 -0.00654477  0.00329592 -0.00144444  0.00044327 -0.00098378  0.00162444 -0.00207516  0.00247509  -0.00590432
  0.09695991 -0.04407191  0.02188646 -0.01148149  0.00578191 -0.00253284  0.00077747 -0.00173385  0.00288212 -0.00373083  0.00428660  -0.00911179
  0.16549204 -0.07880267  0.03948506 -0.02074246  0.01045813 -0.00458564  0.00140712 -0.00311502  0.00512555 -0.00650248  0.00791513  -0.01997297
  0.25469412 -0.13134920  0.06678286 -0.03526713  0.01778478 -0.00779078  0.00239207 -0.00535832  0.00896074 -0.01173440  0.01305149  -0.02470468
  0.31649824 -0.18106525  0.09408502 -0.04982576  0.02520315 -0.01106873  0.00339521 -0.00744292  0.01207913 -0.01490572  0.01961849  -0.05934242
  0.23179332 -0.11367792  0.05505832 -0.02886229  0.01442976 -0.00627514  0.00193215 -0.00459648  0.00829241 -0.01234296  0.00868970   0.02047478
  0.05879529  0.24666158 -0.20057180  0.11994287 -0.06233964  0.02743086 -0.00844786  0.01968274 -0.03462437  0.04960630 -0.04252610  -0.01062688
  0.00036803  0.58517133 -0.59281723  0.37366806 -0.19900338  0.08869943 -0.02722829  0.05842593 -0.09189822  0.10643335 -0.17138853   0.71196168
  0.00083716  0.29840117 -0.26848096  0.18050194 -0.09613698  0.04199045 -0.01304752  0.03522327 -0.07225890  0.12740138 -0.03669183  -0.70176139
 -0.00055479  0.02202305  0.77755227 -0.88585592  0.55022313 -0.25218706  0.07832476 -0.19167510  0.35669610 -0.56288082  0.42949733   0.55833781
  0.00031851  0.00187406  0.57923168 -0.80778922  0.55767633 -0.27023934  0.08336299 -0.15735245  0.19561268 -0.08551019  0.66064085  -5.19162111
 -0.00019126 -0.00112410  0.04182496  0.91269339 -0.95182572  0.51043706 -0.15979125  0.31734003 -0.44100239  0.40722724 -1.84589130  14.40253376
  0.00011420  0.00046981  0.00802128  0.74488968 -1.12045561  0.65544344 -0.21355766  0.60452263 -1.26796850  2.23336836 -0.49520609 -19.43788999
 -0.00005901 -0.00022236 -0.00411592  0.02958887  1.09662687 -0.94203546  0.32507994 -1.08187106  2.62035637 -5.92441164  5.50446819  16.86663483
  0.00002815  0.00011461  0.00187860  0.00818510  0.70442688 -0.82502940  0.29506858 -0.34383723 -0.59378142  6.13975751 -8.50150032 -10.97424450
 -0.00001252 -0.00004933 -0.00086468 -0.00356772 -0.00523267  0.97360913 -0.43273068  1.58044902 -2.72491553 -2.85110436  8.40470179   5.91721848
  0.00000617  0.00002379  0.00043447  0.00173625  0.01340942  0.63136362 -0.52687269 -0.25784152  3.54822468 -1.02807215 -7.70213397  -3.39744882
 -0.00000335 -0.00001294 -0.00023574 -0.00097122 -0.00715905 -0.04273712  0.25399852 -1.31146709 -1.38042732  3.75605517  6.68013073   2.11116362
  0.00000156  0.00000597  0.00011166  0.00046704  0.00392706  0.04829490  0.82602070 -0.00462192 -1.13771215 -3.92623455 -4.43560173  -1.10885500
 -0.00000045 -0.00000173 -0.00003131 -0.00012907 -0.00089062 -0.00367966  0.21007026  0.99814358  1.23281454  1.80425019  1.64120862   0.35282148
  7
  -4605.9793   -880.0538   -227.9211    -60.9873    -14.3677     -2.3539     -0.2081
* p-type ANO's, max 10 functions can be used.
   23   10
26806371.6 5698707.40 1438105.93 406132.902 125223.597
41633.9860 14863.5802 5694.56810 2334.35550 1016.00719
464.799207 221.455150 107.190604 54.3317877 27.4967256
13.7423456 6.77544877 3.05378793 1.30783824 0.53433272
0.21373309 0.08549324 0.03419729
  0.00005441 -0.00002895  0.00001523 -0.00000742  0.00000290 -0.00000146  0.00000318 -0.00000377  0.00000511 -0.00001053
  0.00011757 -0.00006262  0.00003296 -0.00001607  0.00000628 -0.00000316  0.00000688 -0.00000815  0.00001112 -0.00002310
  0.00032536 -0.00017360  0.00009141 -0.00004454  0.00001741 -0.00000877  0.00001910 -0.00002262  0.00003056 -0.00006266
  0.00081299 -0.00043492  0.00022915 -0.00011177  0.00004368 -0.00002199  0.00004779 -0.00005672  0.00007781 -0.00016300
  0.00211002 -0.00113388  0.00059809 -0.00029141  0.00011390 -0.00005743  0.00012523 -0.00014814  0.00019820 -0.00040069
  0.00556576 -0.00300854  0.00158917 -0.00077632  0.00030335 -0.00015262  0.00033107 -0.00039368  0.00054770 -0.00116951
  0.01506168 -0.00822716  0.00435787 -0.00212333  0.00083027 -0.00041906  0.00091610 -0.00108125  0.00142047 -0.00279629
  0.04079849 -0.02261746  0.01202229 -0.00589021  0.00230208 -0.00115694  0.00250298 -0.00298544  0.00424015 -0.00930183
  0.10511011 -0.05991623  0.03209165 -0.01565876  0.00612816 -0.00309764  0.00679457 -0.00799600  0.01024643 -0.01944027
  0.23279388 -0.13790457  0.07458040 -0.03678866  0.01438905 -0.00721881  0.01555053 -0.01864999  0.02740593 -0.06267266
  0.37317684 -0.23095106  0.12655289 -0.06180395  0.02423577 -0.01231030  0.02730169 -0.03178883  0.03719500 -0.05990860
  0.32921227 -0.14462788  0.06645930 -0.03242264  0.01246510 -0.00600813  0.01169070 -0.01544715  0.03742766 -0.12294338
  0.10588709  0.30783965 -0.26578934  0.15052947 -0.06022746  0.02982715 -0.06201593  0.07925260 -0.15429112  0.46158525
  0.00308741  0.58378088 -0.52176072  0.28099102 -0.11354190  0.05918479 -0.13853939  0.15655615 -0.11565775 -0.01951587
  0.00157085  0.23980025  0.10032320 -0.10039071  0.04755168 -0.02841348  0.08449459 -0.08923759 -0.06927994  0.53808082
 -0.00097164  0.01489194  0.77146037 -0.73021917  0.32545129 -0.16148670  0.33060961 -0.46094981  1.09804895 -3.61492227
  0.00045142  0.00127527  0.32021863 -0.00335302 -0.03037825  0.00798478  0.01460332  0.13192423 -1.11009269  6.21208369
 -0.00019973 -0.00069461  0.00944355  0.90944443 -0.62134712  0.37408377 -1.04896360  1.31436633 -0.72123990 -5.98082870
  0.00010079  0.00026007  0.00218284  0.27066479  0.02820046 -0.11269420  0.93683487 -2.05167749  2.76123861  4.36895758
 -0.00004920 -0.00013855 -0.00109645 -0.00460097  0.76369365 -0.56559404  0.66489169  1.00015308 -3.74766180 -2.85093016
  0.00002590  0.00006812  0.00059662  0.00531565  0.34799414  0.07391962 -1.31576083  0.89775405  3.66914502  1.78328993
 -0.00001201 -0.00003305 -0.00027106 -0.00241077  0.01198594  0.65544940 -0.01850367 -2.06895716 -2.67877326 -0.97115354
  0.00000380  0.00001037  0.00008688  0.00073764  0.00333710  0.40585163  0.78968188  1.39120591  1.12570658  0.33646578
  5
   -730.7959   -186.0650    -47.0516     -9.8792     -1.1700
* d-type ANO's, max 9 functions can be used.
   17    9
15410.6785 6487.32993 2791.72204 1234.15385 558.743086
263.160227 128.332857 64.4347958 32.7123684 16.4949172
8.36279592 3.99386648 1.86155029 0.78198412 0.30181658
0.12072663 0.04829065
  0.00035048 -0.00019936  0.00009053 -0.00003088  0.00004228 -0.00004377  0.00004757 -0.00007362  0.00029049
  0.00088580 -0.00050458  0.00022540 -0.00007650  0.00010777 -0.00015371  0.00019773 -0.00013146 -0.00025817
  0.00425695 -0.00243880  0.00111091 -0.00037910  0.00051784 -0.00052029  0.00055433 -0.00092091  0.00390975
  0.01709647 -0.00985702  0.00443815 -0.00150932  0.00210804 -0.00275564  0.00341001 -0.00289817  0.00087572
  0.06304308 -0.03686955  0.01682927 -0.00574239  0.00788053 -0.00845872  0.00943213 -0.01330287  0.04668395
  0.17943988 -0.10679744  0.04849596 -0.01651727  0.02302576 -0.02947276  0.03613802 -0.03254846  0.02497858
  0.35013142 -0.20663496  0.09475549 -0.03237630  0.04439465 -0.04613626  0.05047690 -0.07838792  0.30716589
  0.38844519 -0.17982434  0.07303287 -0.02437254  0.03513906 -0.05803916  0.07854484 -0.03811903 -0.21447174
  0.18668774  0.17942185 -0.12070673  0.04332191 -0.06265368  0.11000266 -0.15836534  0.06371770  0.47803006
  0.02616784  0.53503645 -0.33498883  0.12061887 -0.16573277  0.12941884 -0.11888942  0.41985440 -2.75191467
  0.00085158  0.36624437 -0.09242009  0.02284376 -0.04682724  0.21923051 -0.33396288 -0.14314546  4.81020468
 -0.00012320  0.06193563  0.50946211 -0.23383572  0.39846059 -0.94216029  1.62085249 -1.37139217 -4.44430080
  0.00004444 -0.00115237  0.52623401 -0.22113272  0.28355639  0.42320303 -1.94087337  2.45095779  2.80248651
 -0.00003481  0.00073788  0.13154673  0.33141871 -0.93147100  0.94876214  0.93310311 -2.45718981 -1.44420902
  0.00001384 -0.00034171 -0.00007324  0.53117183 -0.08191837 -1.38700075  0.34435721  2.25247154  0.80339901
 -0.00000735  0.00015959  0.00241656  0.30664192  0.65291293  0.43921531 -1.28160631 -1.91393813 -0.46798918
  0.00000237 -0.00005392 -0.00081724  0.09989968  0.23425357  0.49449109  1.12498927  1.02016118  0.18725230
  4
   -148.1875    -32.5181     -4.8416     -0.2231
* f-type ANO's, max 7 functions can be used.
   13    7
1016.00719 464.799207 221.455150 107.190604 54.3317877
27.4967256 13.7423456 6.77544877 3.05378793 1.30783824
0.53433272 0.21373309 0.08549324
  0.00096763 -0.00032586  0.00032712 -0.00032798  0.00037837 -0.00090243  0.00160345
  0.00391240 -0.00128704  0.00134709 -0.00171733  0.00139053 -0.00030916  0.00147589
  0.02126879 -0.00716890  0.00725731 -0.00762747  0.00823774 -0.01683165  0.03093733
  0.07488519 -0.02495489  0.02587271 -0.03106189  0.02745334 -0.02356348  0.05542237
  0.19418841 -0.06554076  0.06653124 -0.07107873  0.07520159 -0.14368652  0.26439338
  0.35009996 -0.11011137  0.11173050 -0.13409627  0.11182666 -0.05917853  0.12325345
  0.38329608 -0.09770219  0.08355131 -0.06297421  0.07751221 -0.24761401  0.26350166
  0.21377351  0.08491593 -0.11956055  0.12667193 -0.22477715  0.79493817 -1.69039062
  0.04072732  0.36449092 -0.42466308  0.64814541 -0.59947751 -0.27717922  2.19572916
 -0.00110190  0.44750065 -0.17450909 -0.50148800  1.26333837 -0.72060974 -1.77779136
  0.00094692  0.29199932  0.49114002 -0.55744688 -0.82568589  1.39415251  1.27348597
 -0.00041642  0.10226656  0.44868331  0.62726454 -0.25716226 -1.56226981 -0.88344986
  0.00014675  0.00447650  0.14403996  0.32945881  0.79312536  1.03134373  0.44043185
  2
    -17.7242     -0.5394
* g-type ANO's, max 5 functions can be used.
    5    5
3.99386648 1.86155029 0.78198412 0.30181658 0.12072663
  0.18558877 -0.35498628  0.55837674 -0.90169796  0.96930220
  0.37879353 -0.51943920  0.05206854  0.99934305 -1.52976097
  0.53197767  0.36579163 -0.85290971 -0.23529087  1.41970152
  0.17658106  0.53665870  0.64269048 -0.59981667 -1.24383609
  0.02347891  0.10315155  0.35492499  0.90473122  0.84138523
  0
* h-type ANO's, max 3 functions can be used.
    3    3
0.93838094 0.36217989 0.14487195
  0.96593569 -0.62912095  0.25304722
  0.04747704  1.09861092 -0.82411299
  0.07053860  0.06962802  1.19664515
  0
************************************************************************
/Cm.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h.
B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
Chem. Phys.Letters 409, 295-299 (2005).
************************************************************************
* Cm Curium atom                                                       *
* Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian.          *
* Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2             *
* Basic primitive: Widmark ANO-R                                       *
*                                                                      *
* Contraction: State        Field  Method  Weight                      *
*              Cm(9D,f7ds2)  0.000  CASPT2  1/4                        *
*              Cm(7F,f8s2)   0.000  CASPT2  1/4                        *
*              Cm+(8S,f7s2)  0.000  CASPT2  1/4                        *
*              Cm(9D,f7ds2)  0.010  CASPT2  1/4                        *
*                                                                      *
* Contraction range: 7s6p4d2f -  12s10p9d7f5g3h                        *
* Basis set convergence:                                               *
* Contraction           CASPT2 (9D,f7ds2)   7F,f8s2        IP(eV)      *
* MB:7s6p4d2f	          -31191.29204276     2.865	   5.216       *
* DZP:8s7p5d3f1g          -31191.74744577     0.364	   5.912       *
* TZP:9s8p6d4f2g1h        -31191.86253115     0.222	   5.737       *
* QZP:10s9p7d5f3g2h       -31191.88973600     0.258	   5.811       *
* large:12s10p9d7f5g3h    -31191.90203384     0.252	   5.832       *
* primitive	          -31191.90297524     0.252	   5.832       *
* expt (J-averaged)     		      0.389	   5.775       *
************************************************************************
Options
OrbitalEnergies
EndOptions
   96.00   5
* s-type ANO's, max 12 functions can be used.
  26   12
54381865.0 14069234.3 4555919.98 1597609.22 596587.920
231730.333 93036.6313 38153.5612 15845.7525 6669.64642
2867.96028 1266.56393 572.884266 269.651590 131.459596
65.9931394 33.4908148 16.9004305 8.58168841 4.10837543
1.91165809 0.79630721 0.30523995 0.12209598 0.04883839
0.01953536
  0.00280635 -0.00118972  0.00058372 -0.00030575  0.00015473 -0.00006795  0.00002317 -0.00003869  0.00008459 -0.00011570  0.00009845  -0.00025788
  0.00255453 -0.00108625  0.00053323 -0.00027935  0.00014137 -0.00006208  0.00002117 -0.00003536  0.00007735 -0.00010584  0.00008967  -0.00023368
  0.00716700 -0.00305065  0.00149787 -0.00078471  0.00039714 -0.00017441  0.00005946 -0.00009929  0.00021701 -0.00029677  0.00025318  -0.00066511
  0.01024797 -0.00438671  0.00215593 -0.00112983  0.00057180 -0.00025110  0.00008561 -0.00014304  0.00031309 -0.00042853  0.00036179  -0.00093907
  0.02023966 -0.00871480  0.00428778 -0.00224735  0.00113760 -0.00049964  0.00017033 -0.00028433  0.00062094 -0.00084875  0.00072858  -0.00192763
  0.03276662 -0.01428542  0.00704342 -0.00369449  0.00187004 -0.00082119  0.00027997 -0.00046808  0.00102593 -0.00140544  0.00117522  -0.00301614
  0.05836615 -0.02588320  0.01280252 -0.00671835  0.00340248 -0.00149467  0.00050954 -0.00084981  0.00185197 -0.00252836  0.00220402  -0.00593352
  0.09795646 -0.04477012  0.02225985 -0.01170356  0.00592658 -0.00260255  0.00088736 -0.00148560  0.00326658 -0.00448419  0.00366534  -0.00914881
  0.16648311 -0.07967408  0.03996831 -0.02104313  0.01067029 -0.00468954  0.00159865 -0.00266095  0.00577163 -0.00785914  0.00708531  -0.01977836
  0.25479225 -0.13189697  0.06712515 -0.03552599  0.01801366 -0.00791085  0.00269776 -0.00453237  0.01004691 -0.01386060  0.01068860  -0.02467382
  0.31537000 -0.18040450  0.09376028 -0.04975084  0.02531238 -0.01114084  0.00379723 -0.00627155  0.01334903 -0.01798606  0.01837439  -0.05751953
  0.23037309 -0.11040555  0.05286917 -0.02767982  0.01387782 -0.00605251  0.00206724 -0.00365235  0.00901538 -0.01311690  0.00260370   0.01940678
  0.05853008  0.25103776 -0.20480333  0.12285340 -0.06419178  0.02834146 -0.00968623  0.01677955 -0.03975692  0.05717393 -0.02520346  -0.00307178
  0.00032203  0.58422157 -0.59365532  0.37540830 -0.20133631  0.08992798 -0.03068925  0.04986301 -0.10165624  0.13512433 -0.18226878   0.68864194
  0.00087707  0.29422818 -0.25788807  0.17251425 -0.09173787  0.04023446 -0.01382849  0.02723488 -0.08067940  0.12752053  0.05895848  -0.66757042
 -0.00058956  0.02136010  0.78353574 -0.89926394  0.56226964 -0.25899186  0.08918630 -0.16083239  0.41064116 -0.63776476  0.18531810   0.45280021
  0.00034634  0.00176190  0.57112703 -0.79339040  0.55426870 -0.26918034  0.09253852 -0.13592557  0.19659130 -0.18941288  0.98966444  -4.93009641
 -0.00021089 -0.00104790  0.03957117  0.93093256 -0.99026169  0.53345076 -0.18615918  0.28659309 -0.48794911  0.77334210 -2.60011427  14.08833356
  0.00012612  0.00042378  0.00799493  0.73039883 -1.10070744  0.65024248 -0.23397692  0.47978875 -1.45178368  2.23695329  1.33347076 -19.29396497
 -0.00006496 -0.00019468 -0.00408725  0.02714081  1.13248255 -0.99194885  0.37732372 -0.88175679  3.12392321 -7.00329720  2.60323774  16.89537029
  0.00003062  0.00009925  0.00183145  0.00797042  0.67911555 -0.78311410  0.31242387 -0.30612333 -1.05014881  8.21371909 -5.57065526 -11.06491089
 -0.00001346 -0.00004202 -0.00083023 -0.00340750 -0.00746358  1.01825449 -0.50544940  1.26135955 -2.69538727 -5.45308851  6.45593491   6.09700721
  0.00000667  0.00002027  0.00041956  0.00166773  0.01297112  0.57096716 -0.56091739  0.16970181  4.04625594  1.81633463 -6.96665718  -3.71147819
 -0.00000365 -0.00001115 -0.00022975 -0.00093920 -0.00697523 -0.03898310  0.38867533 -1.84000955 -2.25116068  1.25197346  7.04855286   2.50189828
  0.00000171  0.00000510  0.00010837  0.00043711  0.00367713  0.06560543  0.80938434  0.47798667 -0.26698489 -2.49205943 -5.37417179  -1.44010561
 -0.00000049 -0.00000150 -0.00003083 -0.00012748 -0.00090990 -0.00292636  0.13649339  0.84340709  0.81600349  1.40952204  2.23258711   0.50132307
  7
  -4725.9315   -906.6015   -235.5053    -63.3402    -14.9838     -2.4317     -0.2112
* p-type ANO's, max 10 functions can be used.
   23   10
26373058.3 5586178.15 1405261.35 395676.545 121642.647
40327.5739 14358.9652 5489.11936 2246.39134 976.278572
445.992842 212.149425 102.166160 51.5264301 25.9484136
12.8033459 6.16600367 2.83830865 1.21117260 0.49309424
0.19723770 0.07889508 0.03155803
  0.00005839 -0.00003113  0.00001643 -0.00000806  0.00000319 -0.00000162  0.00000380 -0.00000395  0.00000523 -0.00000993
  0.00012669 -0.00006762  0.00003569 -0.00001751  0.00000694 -0.00000353  0.00000826 -0.00000859  0.00001144 -0.00002177
  0.00035065 -0.00018748  0.00009901 -0.00004856  0.00001925 -0.00000978  0.00002293 -0.00002378  0.00003137 -0.00005953
  0.00087814 -0.00047080  0.00024879 -0.00012212  0.00004839 -0.00002459  0.00005761 -0.00006004  0.00008042 -0.00015332
  0.00228390 -0.00123020  0.00065093 -0.00031927  0.00012658 -0.00006435  0.00015093 -0.00015605  0.00020376 -0.00038558
  0.00604107 -0.00327374  0.00173448 -0.00085254  0.00033782 -0.00017162  0.00040179 -0.00042066  0.00057150 -0.00109443
  0.01638042 -0.00897416  0.00476957 -0.00234015  0.00092827 -0.00047214  0.00110830 -0.00113941  0.00145996 -0.00274835
  0.04437001 -0.02468553  0.01316419 -0.00648834  0.00257133 -0.00130584  0.00305478 -0.00322078  0.00446713 -0.00860985
  0.11362631 -0.06507796  0.03499395 -0.01720202  0.00683061 -0.00347638  0.00817093 -0.00833568  0.01040176 -0.01945520
  0.24751702 -0.14744148  0.08004016 -0.03971185  0.01574706 -0.00799319  0.01867599 -0.01993993  0.02864032 -0.05579046
  0.38191207 -0.23656737  0.13001761 -0.06399350  0.02547557 -0.01299237  0.03066664 -0.03035456  0.03391162 -0.06116498
  0.31274022 -0.11630672  0.04683487 -0.02204962  0.00839104 -0.00414311  0.00912341 -0.01357606  0.03524893 -0.07505402
  0.08778098  0.36867366 -0.31723552  0.17968086 -0.07282092  0.03697084 -0.08616846  0.10244451 -0.18531508  0.39240353
  0.00112732  0.57059738 -0.50784533  0.27558861 -0.11336253  0.05864436 -0.14219487  0.12408180 -0.06073079  0.07260392
  0.00127193  0.19291850  0.23206185 -0.20158818  0.09338932 -0.05043259  0.13273084 -0.09873537 -0.06346774  0.06914422
 -0.00077107  0.00880449  0.78061910 -0.75284714  0.34100991 -0.17552833  0.41250120 -0.56239055  1.23057139 -2.60778984
  0.00036404  0.00060340  0.23048778  0.20896215 -0.14942776  0.07999159 -0.20797091  0.54582149 -1.85725620  5.48352885
 -0.00016534 -0.00040407  0.00120044  0.87651082 -0.62153421  0.37440770 -1.08214527  0.86142328  0.60233195 -5.94272810
  0.00008161  0.00012295  0.00214525  0.18481864  0.18743893 -0.24044264  1.46063151 -2.17004092  1.43709964  4.65697621
 -0.00004028 -0.00006194 -0.00097891 -0.00122198  0.77390361 -0.52407783  0.10932744  1.94594239 -2.88288320 -3.31736049
  0.00002077  0.00003139  0.00047946  0.00171101  0.25163548  0.17599561 -1.38295295 -0.39941637  3.42796162  2.28627798
 -0.00000976 -0.00001499 -0.00022015 -0.00064385  0.00654119  0.74572157  0.54488465 -1.24350182 -2.91657785 -1.37114243
  0.00000308  0.00000465  0.00006990  0.00019479  0.00148559  0.24854738  0.45317825  1.25389189  1.40964139  0.52191523
  6
   -750.0281   -191.7177    -48.7639    -10.2621     -1.1841     -0.1000
* d-type ANO's, max 9 functions can be used.
   17    9
15845.7525 6669.64642 2867.96028 1266.56393 572.884266
269.651590 131.459596 65.9931394 33.4908148 16.9004305
8.58168841 4.10837543 1.91165809 0.79630721 0.30523995
0.12209598 0.04883839
  0.00035516 -0.00020297  0.00009309 -0.00002734  0.00004647 -0.00004493  0.00005189 -0.00007864  0.00028818
  0.00089267 -0.00051079  0.00023053 -0.00006748  0.00011872 -0.00015573  0.00020039 -0.00010987 -0.00021691
  0.00428312 -0.00246567  0.00113435 -0.00033325  0.00056489 -0.00053053  0.00060497 -0.00098843  0.00384850
  0.01716349 -0.00994163  0.00452202 -0.00132564  0.00230837 -0.00278756  0.00349551 -0.00266305  0.00136246
  0.06323299 -0.03716013  0.01713369 -0.00503468  0.00858302 -0.00858104  0.01006939 -0.01387319  0.04638410
  0.17986077 -0.10754159  0.04933475 -0.01448281  0.02516328 -0.02979517  0.03714768 -0.03041671  0.02923193
  0.35070583 -0.20792319  0.09630733 -0.02832842  0.04821830 -0.04672881  0.05426940 -0.08286458  0.30322057
  0.38838995 -0.17977554  0.07350878 -0.02114509  0.03818657 -0.05806917  0.07751473 -0.02403934 -0.20281404
  0.18589471  0.18300695 -0.12462840  0.03864405 -0.07028043  0.11278201 -0.15808108  0.03774461  0.42894521
  0.02568508  0.53768394 -0.34117441  0.10549048 -0.17902683  0.13251119 -0.14418539  0.48067298 -2.67419177
  0.00086474  0.36194914 -0.08535023  0.01719376 -0.04817074  0.21218454 -0.30546876 -0.29101865  4.76691586
 -0.00016067  0.05971115  0.52218409 -0.20484436  0.44225677 -0.97052997  1.65081499 -1.13242847 -4.44543355
  0.00004851 -0.00107093  0.52090019 -0.18319284  0.27165152  0.51926558 -2.04272529  2.21479613  2.81074146
 -0.00004046  0.00066565  0.12205158  0.26953700 -0.97727476  0.84516225  1.08329430 -2.32222213 -1.46077939
  0.00001562 -0.00031110 -0.00147078  0.49314519 -0.08311185 -1.36612131  0.17840793  2.24053175  0.83817907
 -0.00000846  0.00014499  0.00245425  0.36178298  0.58845302  0.44504894 -1.16335862 -1.97774681 -0.50803070
  0.00000264 -0.00004955 -0.00086513  0.14618060  0.22600479  0.48621970  1.07106313  1.07053779  0.21012479
  4
   -152.6807    -33.7984     -5.0608     -0.2194
* f-type ANO's, max 7 functions can be used.
   13    7
976.278572 445.992842 212.149425 102.166160 51.5264301
25.9484136 12.8033459 6.16600367 2.83830865 1.21117260
0.49309424 0.19723770 0.07889508
  0.00113714 -0.00039243  0.00037997 -0.00042516  0.00054758 -0.00108185  0.00119306
  0.00462471 -0.00162017  0.00164322 -0.00195316  0.00137991 -0.00074075  0.00332162
  0.02474253 -0.00860112  0.00840779 -0.00952297  0.01119898 -0.02031265  0.02487254
  0.08624721 -0.03031308  0.03043970 -0.03566116  0.03018548 -0.03244729  0.07058806
  0.21555663 -0.07495687  0.07340073 -0.08325032  0.09566217 -0.16779367  0.20961253
  0.37024219 -0.12142525  0.11866086 -0.13552710  0.09983212 -0.05931247  0.16995254
  0.37899328 -0.08439698  0.06163668 -0.04801598  0.09234630 -0.21204075 -0.01273489
  0.17528849  0.13519888 -0.16975212  0.23282238 -0.41451863  1.04959129 -1.28288129
  0.02346357  0.40354490 -0.44137376  0.56203204 -0.31131409 -0.93314955  2.00517206
  0.00040999  0.43878108 -0.04047899 -0.69943305  1.21112651  0.00905090 -1.83334213
  0.00002135  0.24296251  0.56226059 -0.31402241 -1.13086677  0.86659906  1.50322025
  0.00000980  0.06455321  0.38293124  0.66206813  0.16164524 -1.34669500 -1.19256706
 -0.00000232  0.00264758  0.09226837  0.25473668  0.61519451  1.04892554  0.67480833
  2
    -18.6510     -0.5950
* g-type ANO's, max 5 functions can be used.
    5    5
4.10837543 1.91165809 0.79630721 0.30523995 0.12209598
  0.21092422 -0.40401608  0.58564893 -0.95695930  0.86049519
  0.41111894 -0.47243499 -0.06559506  1.14542917 -1.40261036
  0.51387094  0.46569749 -0.77198914 -0.42114562  1.36933729
  0.13209768  0.48804207  0.70251786 -0.43670511 -1.28960032
  0.01544015  0.07817746  0.32364787  0.83177314  0.92543232
  0
* h-type ANO's, max 3 functions can be used.
    3    3
0.95556865 0.36628794 0.14651517
  0.98312799 -0.60360966  0.22751948
  0.01573205  1.11983654 -0.78781480
  0.07314211  0.03610946  1.19729993
  0
