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The text file is also avilable here
# RCS #####################################################################
# $Id: s,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: s,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:27:35 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 14:22:04 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:06:56 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR SULFUR
# (fully optimized)
#
###############################################################################
# HF limit : E(3P) = -397.50490 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for S(3P) in symmetry I:
# a = 15/16 b = 9/8
###############################################################################
#
*
s SV
# s (10s7p) / [4s3p] {5311/511}
# SCF energy is -397.36223459768 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
*
5 s
9184.9303010 -.22294387756E-02
1381.5105503 -.16683029937E-01
313.87147580 -.75262436116E-01
88.053870623 -.19376827038
27.039914905 -.17718020803
3 s
45.648731303 -.10736062573
4.9664522326 .65066293018
2.0116242047 .59712155354
1 s
.35661077013 1.0000000000
1 s
.13507221477 1.0000000000
5 p
261.98233439 -.92729929822E-02
61.306894736 -.66547669241E-01
19.103729887 -.24828595903
6.6567720378 -.48703847402
2.3959635161 -.39337850312
1 p
.61776161679 1.0000000000
1 p
.16993376871 1.0000000000
*
s SVP
*
-> s SV
-> s P
*
s DZ
# s (11s7p) / [6s4p] {521111/4111}
# SCF energy is -397.4662309332 a.u. (virial theorem = 2.000000001)
# H. Horn, Aug. 91
*
5 s
49931.306 .63274501E-03
7490.2711 .48858645E-02
1705.1055 .24971982E-01
483.47884 .95454085E-01
158.90589 .26010998
2 s
58.413186 .46095982
22.841767 .31306229
1 s
5.3498518 1.0000000
1 s
2.0927789 1.0000000
1 s
.44225000 1.0000000
1 s
.15874342 1.0000000
4 p
253.96442 .98390160E-02
59.394576 .70241814E-01
18.493871 .25887557
6.4332816 .49717317
1 p
2.3192912 1.0000000
1 p
.57410823 1.0000000
1 p
.16151193 1.0000000
*
s DZP
*
-> s DZ
-> s P
*
s TZ
# s (12s9p) / [7s5p] {5121111/51111}
# SCF energy is -397.4966169684 a.u. (virial theorem = 2.000000007)
# H. Horn, Sep. 91
*
5 s
103953.95 .24742717E-03
15583.786 .19177683E-02
3546.1293 .99609995E-02
1002.6808 .40386429E-01
324.90288 .13067523
1 s
115.51225 1.0000000
2 s
44.528210 .50403551
18.397892 .23068051
1 s
5.5100683 1.0000000
1 s
2.1259867 1.0000000
1 s
.43691893 1.0000000
1 s
.15730851 1.0000000
5 p
606.69367 .23229645E-02
143.50696 .18570532E-01
45.746160 .86032740E-01
16.872912 .25248431
6.6399196 .44632742
1 p
2.6727135 1.0000000
1 p
1.0000089 1.0000000
1 p
.35438942 1.0000000
1 p
.11671305 1.0000000
*
s TZP
*
-> s TZ
-> s P
*
s P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
*
1 d
.55 1.00
*
s (13s10p)[8s6p]
# s (13s10p) / [8s6p] {61111111/511111}
# SCF energy is -397.5008392148 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
*
6 s
275780.01573 .13522217488E-03
41318.995302 .10502988396E-02
9402.7101710 .55006101473E-02
2660.7021742 .22922075366E-01
863.98572134 .80523808598E-01
306.84579591 .23892381395
1 s
115.46873239 1.0000000000
1 s
45.823509206 1.0000000000
1 s
19.014246856 1.0000000000
1 s
5.7318143914 1.0000000000
1 s
2.1808367072 1.0000000000
1 s
.43233210800 1.0000000000
1 s
.15681760462 1.0000000000
5 p
987.55209713 .10198212365E-02
234.02277798 .84992567566E-02
75.252438167 .42362047648E-01
28.127978398 .14423935742
11.437765616 .32391602156
1 p
4.8115564607 1.0000000000
1 p
2.0447364840 1.0000000000
1 p
.72077991729 1.0000000000
1 p
.27463707772 1.0000000000
1 p
.98587340347E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> S(3P) 10s7p <---
# SCF energy is -397.4576336587 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 25262.415385 -.15635814853E-02 .43458735681E-03 .12610050409E-03
# 3792.9085544 -.11995987810E-01 .33085975380E-02 .96151212182E-03
# 863.16437876 -.59434495563E-01 .17128236960E-01 .49807489569E-02
# 243.71754181 -.20811272608 .62671245837E-01 .18387195886E-01
# 78.574867375 -.44746597017 .17453849509 .52076494209E-01
# 27.253505839 -.39012425022 .21382648735 .67498877143E-01
# 6.1005942034 -.43027539618E-01 -.44749161213 -.17440498207
# 2.3207159993 .11758106326E-01 -.66161046586 -.41641037108
# .43815045772 -.34771598204E-02 -.50060882109E-01 .59956445806
# .16176537075 .15206439059E-02 .13161118022E-01 .58234143034
# eigenvalue -91.9899388 -8.9962693 -.8744523
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 249.48474124 .98335517764E-02 -.24698890989E-02
# 58.333750380 .69800748255E-01 -.18565084991E-01
# 18.163743219 .25526074645 -.66459806567E-01
# 6.3240929326 .48024539565 -.14506770805
# 2.2883006063 .36667206920 -.63619693116E-01
# .55069771363 .34605458460E-01 .51581353538
# .15716725690 -.48758692558E-02 .60976089383
# eigenvalue -6.6737954 -.4317057
# occupation 3 * 2.0000000 3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> S(3P) 11s7p (uncontracted) <---
# SCF energy is -397.4731640209 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s/7p E(3P)= -397.46860
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 56112.173 .57901997E-03 -.15917588E-03 .46218122E-04
# 8416.6438 .44688080E-02 -.12483396E-02 .36175329E-03
# 1915.8107 .22935737E-01 -.63483062E-02 .18474866E-02
# 542.32698 .88620581E-01 -.26088087E-01 .75818347E-02
# 176.44094 .25296040 -.78714579E-01 .23220016E-01
# 63.173237 .44273344 -.18776372 .56200679E-01
# 23.851201 .31571488 -.17586525 .56547540E-01
# 5.9356866 .29690578E-01 .48143314 -.19066126
# 2.2503916 -.67659727E-02 .63575530 -.40552853
# .43479452 .19657683E-02 .44342186E-01 .61818481
# .15895848 -.84940866E-03 -.11093310E-01 .56787884
# eigenvalue -91.9972375 -8.9973703 -.8745628
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 249.46136 .98351031E-02 .24703913E-02
# 58.331059 .69802153E-01 .18566186E-01
# 18.163905 .25526192 .66463229E-01
# 6.3237948 .48030467 .14509199
# 2.2879957 .36662954 .63583898E-01
# .55057562 .34579266E-01 -.51603822
# .15711452 -.48721578E-02 -.60955545
# eigenvalue -6.6741937 -.4317840
# occupation 3 *2.0000000 3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> S(3P) 12s8p (uncontracted) <---
# SCF energy is -397.4923172402 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 12s/8p E(3P)=-397.49101
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 111390.54 -.24596514E-03 -.68241527E-04 -.19773351E-04
# 16698.396 -.19080286E-02 -.52430592E-03 -.15249725E-03
# 3800.7801 -.98960616E-02 -.27781905E-02 -.80412659E-03
# 1076.4126 -.40090219E-01 -.11205697E-01 -.32722472E-02
# 351.04943 -.12831522 -.38784858E-01 -.11267890E-01
# 126.57233 -.30337148 -.99432497E-01 -.29614532E-01
# 49.312401 -.42187691 -.19982963 -.60011588E-01
# 20.165590 -.23102325 -.12354978 -.41379749E-01
# 5.7206402 -.17889403E-01 .51313322 .20743368
# 2.1822363 .29687013E-02 .60720174 .39289686
# .43250054 -.84679417E-03 .39691687E-01 -.63343910
# .15685142 .36673147E-03 -.94788708E-02 -.55633644
# eigenvalue -92.0008024 -9.0002851 -.8765965
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 400.06298 -.44698188E-02 .11611710E-02
# 94.279802 -.34105105E-01 .86391858E-02
# 29.794255 -.14394674 .39010416E-01
# 10.790803 -.35317634 .93236190E-01
# 4.1321691 -.45849327 .14783419
# 1.6328545 -.20784098 -.28941884E-01
# .47406071 -.10524168E-01 -.56047757
# .14110954 .11843144E-03 -.53644049
# eigenvalue -6.6783764 -.4342370
# occupation 3 *2.0000000 3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> S(3P) 12s9p (uncontracted) <---
# SCF energy is -397.4981052966 a.u. (virial theorem = 2.000000000)
# derived from tzv basis set from hondo basis set library
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 111444.01 .24581790E-03 -.68200209E-04 .19767472E-04
# 16706.360 .19068952E-02 -.52399556E-03 .15244804E-03
# 3802.5859 .98902741E-02 -.27765267E-02 .80390696E-03
# 1076.9233 .40067444E-01 -.11199284E-01 .32711866E-02
# 351.22002 .12824792 -.38762403E-01 .11265290E-01
# 126.63277 .30327264 -.99393624E-01 .29608862E-01
# 49.333405 .42190741 -.19979118 .60024568E-01
# 20.172349 .23117093 -.12368462 .41416658E-01
# 5.7223279 .17910892E-01 .51288257 -.20732062
# 2.1829171 -.29725780E-02 .60743665 -.39321764
# .43252161 .84797108E-03 .39760488E-01 .63392486
# .15691932 -.36732345E-03 -.95083691E-02 .55590121
# eigenvalue -92.0023051 -9.0023525 -.8785306
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 571.99692 -.24406273E-02 -.62459265E-03
# 135.24237 -.19394213E-01 -.49685329E-02
# 43.058775 -.88791000E-01 -.23327831E-01
# 15.846790 -.25453368 -.68495056E-01
# 6.2086160 -.43338542 -.12368515
# 2.4851794 -.35509713 -.97097054E-01
# .86994518 -.62081181E-01 .22753375
# .32360950 .50306933E-02 .56833400
# .11023027 -.20991284E-02 .36786124
# eigenvalue -6.6808243 -.4365119
# occupation 3 *2.0000000 3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> S(3P) 13s10p (uncontracted) <---
# SCF energy is -397.5020804451 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 175536.24593 .13946538839E-03 .38488029613E-04 -.11191786038E-04
# 26306.110280 .10821691924E-02 .29972539151E-03 -.86695250266E-04
# 5986.8696158 .56495533655E-02 .15637725024E-02 -.45602617144E-03
# 1695.0866345 .23236981580E-01 .65390488647E-02 -.18888587843E-02
# 552.41215540 .78336550898E-01 .22592599837E-01 -.66349902148E-02
# 198.75765740 .20841051108 .65725204800E-01 -.19096826566E-01
# 76.833421425 .38549007196 .14550744579 -.44189281609E-01
# 31.199297154 .36055160023 .20953963213 -.63273139106E-01
# 12.541332488 .88896528481E-01 -.15224347004E-01 -.31291962062E-03
# 4.9269909871 -.90737414730E-03 -.57573974978 .25179262371
# 1.9868223208 .15400784374E-02 -.51225285596 .34668780742
# .43343414146 -.36293817364E-03 -.29136212023E-01 -.65148574211
# .15496337633 .12403560286E-03 .58935783406E-02 -.54730789087
# eigenvalue -92.0033533 -9.0035841 -.8789460
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 964.82947957 -.99654720032E-03 .25229781897E-03
# 228.63796091 -.82837520447E-02 .21359616473E-02
# 73.506408877 -.41155308714E-01 .10564318795E-01
# 27.478261570 -.13884369148 .37205478160E-01
# 11.178323043 -.30792477704 .82985977250E-01
# 4.7106524420 -.41935645452 .12560520511
# 2.0107893354 -.26398670294 .49116140267E-01
# .72142307716 -.33463033805E-01 -.30763472166
# .27430457344 .24675514039E-02 -.55024369368
# .98433526148E-01 -.12001396549E-02 -.29804054403
# eigenvalue -6.6818560 -.4369130
# occupation 3 * 2.0000000 3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> S(3P) 15s12p (uncontracted) <---
# SCF energy is -397.5042520829 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 562582.94217 -.32555313078E-04 .90017817405E-05 -.26185194264E-05
# 84267.095293 -.25307878126E-03 .69810556228E-04 -.20193021597E-04
# 19177.573939 -.13278889689E-02 .36810370921E-03 -.10736268724E-03
# 5431.4887347 -.55703647034E-02 .15416098865E-02 -.44489641248E-03
# 1771.6941577 -.19825647440E-01 .55784236230E-02 -.16337982622E-02
# 639.46818436 -.60824663880E-01 .17418913790E-01 -.50255170371E-02
# 249.22540228 -.15563380911 .47912042901E-01 -.14209621025E-01
# 103.12848700 -.30556522792 .10630025611 -.31007817553E-01
# 44.772288583 -.37708168875 .18155411059 -.56949972141E-01
# 19.916090786 -.20537923809 .12725180387 -.37556793055E-01
# 7.2809413999 -.22684100997E-01 -.29165240922 .95847849298E-01
# 3.2736230089 .31727699227E-02 -.59270749689 .33296896054
# 1.5107815628 -.14392617139E-02 -.26814304144 .18684084288
# .42276050040 .35478754300E-03 -.11777570612E-01 -.68826226218
# .14997087473 -.98787815555E-04 .12710944537E-02 -.51743048263
# eigenvalue -92.0041644 -9.0040588 -.8792636
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 2204.6101917 .23823840683E-03 -.60652832552E-04
# 522.43278113 .20696556363E-02 -.52854678519E-03
# 169.32765074 .11203451408E-01 -.28708598455E-02
# 64.176605416 .43929126070E-01 -.11402263305E-01
# 26.777252629 .12885459179 -.34192911470E-01
# 11.854802616 .26861316013 -.73440195767E-01
# 5.3915268953 .37823244601 -.10766585357
# 2.4887142591 .29752059422 -.88250293447E-01
# 1.1191956887 .78510982523E-01 .10726993467
# .48549015863 .21171408959E-02 .40790458377
# .20042374307 .14284334983E-02 .46946709976
# .79533765190E-01 -.60361008823E-04 .18437210588
# eigenvalue -6.6822939 -.4371974
# occupation 3 * 2.0000000 3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> S(3P) 17s12p (uncontracted) <---
# SCF energy is -397.5046815175 a.u. (virial theorem = 2.000000000)
# H. Horn, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 1270412.8892 -.11767088246E-04 -.32488111050E-05 -.94244002602E-06
# 190248.86691 -.91478610166E-04 -.25288144514E-04 -.73479867664E-05
# 43295.712946 -.48090078640E-03 -.13278429052E-03 -.38492479722E-04
# 12262.870859 -.20257193592E-02 -.56141267850E-03 -.16328517509E-03
# 4000.3018780 -.73190096406E-02 -.20318761435E-02 -.58884200661E-03
# 1443.9455748 -.23300499900E-01 -.65664761140E-02 -.19144037896E-02
# 562.97248556 -.65386213610E-01 -.18870885059E-01 -.54824221580E-02
# 233.19475243 -.15614449910 -.48247255214E-01 -.14204454012E-01
# 101.32491421 -.29318563787 -.10291454702 -.30384383453E-01
# 45.698065556 -.36287914289 -.17126834669 -.52746873835E-01
# 20.935178681 -.21306938290 -.13905089435 -.43404131429E-01
# 8.4930847747 -.29497592983E-01 .18794285089 .63573721273E-01
# 3.9243860485 .23367218939E-02 .56930482455 .26672876467
# 1.7957844140 -.14676825526E-02 .38015206277 .30569026574
# .60919510436 .53046321042E-03 .31060922568E-01 -.30544098858
# .27452458848 -.26232607229E-03 -.50683426606E-02 -.65750811597
# .11343611573 .76590425226E-04 .14587088398E-02 -.26366209790
# eigenvalue -92.0043547 -9.0042114 -.8794723
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 2199.9011138 -.23912552864E-03 .60877435901E-04
# 521.31760981 -.20772032158E-02 .53048958599E-03
# 168.96427512 -.11242420571E-01 .28808235536E-02
# 64.036606202 -.44069933941E-01 .11439579955E-01
# 26.718584635 -.12918778608 .34282921336E-01
# 11.828061158 -.26910820167 .73583781632E-01
# 5.3779037411 -.37855928620 .10778350090
# 2.4814802434 -.29692134655 .87952556640E-01
# 1.1147920084 -.77860369925E-01 -.10852154793
# .48449045691 -.20104787434E-02 -.40710442863
# .20048959659 -.14434325199E-02 -.46896375910
# .79450768068E-01 .61598018923E-04 -.18462286436
# eigenvalue -6.6824236 -.4373217
# occupation 3 * 2.0000000 3 * 1.3333333
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
3P(DZ) basis=s DZ
$ehtao
*
3P(DZ) ehtdata (4d20.14)
# SCF energy is -397.4662309332 a.u.
#
1 s eigenvalue=-.91997297752309D+02 nsaos=6
-.37479949478043D+00-.69985244374715D+00-.25782231185276D-01 .69063387121075D-02
-.20190732960078D-02 .82710805357709D-03
2 s eigenvalue=-.89969033846875D+01 nsaos=6
-.11182184236625D+00-.32964106290515D+00 .54705703409337D+00 .56277151629950D+00
.35240740994911D-01-.76363582805792D-02
3 s eigenvalue=-.87401010377670D+00 nsaos=6
-.32624276447071D-01-.10149437216510D+00 .22205697574990D+00 .37936994270185D+00
-.62526988868957D+00-.57151517552526D+00
1 p eigenvalue=-.66753206807013D+01 nsaos=4
-.71605670551261D+00-.37153571792361D+00-.36676874905650D-01 .48276568233414D-02
2 p eigenvalue=-.43097672444078D+00 nsaos=4
.19883685240496D+00 .81352666007035D-01-.50299910763509D+00-.62908020374654D+00
$end
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