# RCS ##################################################################### # $Id: cu,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: cu,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:04:40 chris # basissets SVP, SVDP, DZP, DZDP # # Revision 1.1 1992/04/28 11:06:12 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR COPPER # (fully optimized) # ############################################################################### # HF limit : E(2D) = -1638.9501 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Cu(2S) in symmetry I: # a = 0 b = 0 # Roothaan parameters for Cu(2D) in symmetry I: # a = 80/81 b = 80/81 ############################################################################### # * cu SV # cu (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1638.6871046889 a.u. (virial theorem = 1.999999997) # optimized for atomic state Cu(2S) # H.Horn, Feb. 1992 * 6 s 76381.348056 .14336079896E-02 11468.777499 .10986749865E-01 2609.4246495 .54513652465E-01 736.75033098 .18990128258 239.82419958 .38581959211 82.656829252 .29790607498 3 s 160.13544196 -.11146778567 18.834177695 .65349301031 7.7176595741 .44770534421 3 s 13.710846717 -.22870911122 2.2349895670 .73464423031 .87818360069 .43273070874 1 s .87187458064E-01 1.0000000000 1 s .32969114665E-01 1.0000000000 5 p 991.24075782 .93878498798E-02 233.69376116 .70208282458E-01 74.020930927 .27323522220 26.664967447 .53580792728 9.9192087478 .34575794906 3 p 5.1519553926 .34229108083 1.9638205828 .56456592484 .71560097037 .24078584318 4 d 47.335049590 .32375547758E-01 13.161666077 .16810218684 4.3693777244 .38477707982 1.4132925109 .46147880178 1 d .38878001452 .32388873258 * cu SVP * -> cu SV -> cu P * cu SVDP * -> cu SV -> cu DP * cu DZ # cu (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1638.8537855703 a.u. (virial theorem = 2.000000008) # optimized for atomic state Cu(2S) # H.Horn, Feb. 1992 * 6 s 441087.25070 -.21814173104E-03 66112.021187 -.16921935882E-02 15047.011425 -.88137131631E-02 4263.4273084 -.35954659517E-01 1396.3815797 -.11742970473 511.96055788 -.28844267427 2 s 203.45426948 -.42678898925 82.792337027 -.33044128545 1 s 20.854285634 1.0000000000 1 s 9.0410679584 1.0000000000 1 s 2.7518135173 1.0000000000 1 s 1.0434856515 1.0000000000 1 s .11172292442 1.0000000000 1 s .41041020330E-01 1.0000000000 3 p 2530.0965671 .19137941259E-02 600.09792954 .15797670964E-01 194.08204479 .76271259615E-01 3 p 73.671821377 .23881452309 30.447369690 .44980015897 13.122714875 .39337682391 1 p 5.5214839972 1.0000000000 1 p 2.1457922130 1.0000000000 1 p .76797488702 1.0000000000 3 d 47.313743703 .32399760431E-01 13.154688449 .16822706530 4.3662885749 .38494429603 1 d 1.4122065936 1.0000000000 1 d .38840713001 1.0000000000 * cu DZP * -> cu DZ -> cu P * cu DZDP * -> cu DZ -> cu DP * cu P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 (2P) * 1 p .155065 1.000000 * cu DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 (2P) * 1 p .155065 1.000000 1 p .046199 1.000000 * cu SV.2D # cu (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1638.6888235293 a.u. (virial theorem = 1.999999995) # optimized for atomic state Cu(2D) # H.Horn, Feb. 1992 * 6 s 76441.483694 .14236548869E-02 11477.790484 .10910644019E-01 2611.4773990 .54139319495E-01 737.33531101 .18863206957 240.02819227 .38341646126 82.721112667 .29645681555 3 s 160.07447183 -.11037499013 18.854087693 .64586203973 7.7438526664 .44511050812 3 s 13.678658833 -.22684755916 2.2583597115 .72397240174 .92525661579 .44844017401 1 s .11230399914 1.0000000000 1 s .40284781398E-01 1.0000000000 5 p 992.72307597 .93175796186E-02 234.04596361 .69700456956E-01 74.134753817 .27142951620 26.708216293 .53302361898 9.9388942670 .34497597149 3 p 5.1723533157 .34117916471 1.9886580886 .56490792867 .74082834491 .23633706463 4 d 51.450878275 .29310871659E-01 14.407297306 .15692891159 4.8492105297 .37782937703 1.6197414063 .47047689440 1 d .47651036757 .31043766967 * cu DZ.2D # cu (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1638.8580377352 a.u. (virial theorem = 2.000000008) # optimized for atomic state Cu(2D) # H.Horn, Feb. 1992 * 6 s 440480.26853 -.21857778985E-03 66021.707089 -.16955287353E-02 15027.026044 -.88304603562E-02 4257.8942962 -.36020138492E-01 1394.7092119 -.11759679855 511.59632707 -.28847843303 2 s 203.51932609 -.42625215423 82.888325211 -.33079750484 1 s 20.874030238 1.0000000000 1 s 9.0731522715 1.0000000000 1 s 2.8154715034 1.0000000000 1 s 1.0903780229 1.0000000000 1 s .13554753059 1.0000000000 1 s .48552535076E-01 1.0000000000 3 p 2530.4214813 .19166163175E-02 600.22045337 .15817287356E-01 194.19339716 .76292947712E-01 3 p 73.779926219 .23875925557 30.529344707 .44983965372 13.178984940 .39514396331 1 p 5.5574017364 1.0000000000 1 p 2.1797424619 1.0000000000 1 p .79692551145 1.0000000000 3 d 51.443304983 .29319456167E-01 14.404225180 .15699236141 4.8477556014 .37790966643 1 d 1.6194940205 1.0000000000 1 d .47641169909 1.0000000000 * cu (14s9p6d)[8s5p4d] cu DZ.6d # cu (14s9p6d) / [8s5p4d] {62111111/33111/3111} # SCF energy CU(2S) is -1638.9045615314 a.u. (virial theorem = 2.000000001) # H.Horn, Feb. 1992 * 6 s 441051.92315 -.21815949110E-03 66107.660091 -.16922801935E-02 15046.387894 -.88138975140E-02 4263.2807959 -.35955584073E-01 1396.3327061 -.11743183996 511.95072601 -.28843386986 2 s 203.45845859 -.42674859857 82.796894801 -.33044323359 1 s 20.856150501 1.0000000000 1 s 9.0434273683 1.0000000000 1 s 2.7547786296 1.0000000000 1 s 1.0461336815 1.0000000000 1 s .11334456455 1.0000000000 1 s .41809764884E-01 1.0000000000 3 p 2530.0174404 .19142187743E-02 600.09192696 .15800163021E-01 194.09448024 .76268471159E-01 3 p 73.686313161 .23880092118 30.458500032 .44974987602 13.130879763 .39361952224 1 p 5.5263086949 1.0000000000 1 p 2.1487388219 1.0000000000 1 p .76949744882 1.0000000000 3 d 74.132172448 -.14890639861E-01 21.360804957 -.89822488535E-01 7.4993364791 -.26577418312 1 d 2.7598657986 1.0000000000 1 d .95329772585 1.0000000000 1 d .28404778701 1.0000000000 * cu (14s9p6d)[8s5p4d].2D cu DZ.6d.2D # cu (14s9p6d) / [8s5p4d] {62111111/33111/3111} # SCF energy is -1638.8966386648 a.u. (virial theorem = 2.000000005) # H.Horn, Feb. 1992 * 6 s 440470.85600 -.21857534860E-03 66020.481023 -.16955096412E-02 15026.487306 -.88306493591E-02 4257.6871617 -.36021033699E-01 1394.6509083 -.11759622051 511.58715984 -.28846328709 2 s 203.52184057 -.42625038999 82.890797447 -.33081678840 1 s 20.874723746 1.0000000000 1 s 9.0743806138 1.0000000000 1 s 2.8172467895 1.0000000000 1 s 1.0921019850 1.0000000000 1 s .13641536549 1.0000000000 1 s .48956562982E-01 1.0000000000 3 p 2530.6195542 .19167490800E-02 600.27456764 .15817853002E-01 194.22284655 .76283870719E-01 3 p 73.800437811 .23873357550 30.542421892 .44980338127 13.187890667 .39540040726 1 p 5.5627879370 1.0000000000 1 p 2.1831701178 1.0000000000 1 p .79838169498 1.0000000000 3 d 81.337559529 -.12614815448E-01 23.583682034 -.78331410279E-01 8.3485322686 -.24252623798 1 d 3.1356918008 1.0000000000 1 d 1.1261049540 1.0000000000 1 d .35862185700 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Cu(2S) 14s9p5d <--- # SCF energy is -1638.8759333736 a.u. (virial theorem = 2.000000000) # derived from wachters 14s9p5d by reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 417243.26798 -.21109923248E-03 -.65169161546E-04 .24322837498E-04 # 62542.341719 -.16383101655E-02 -.50187278170E-03 .18838709127E-03 # 14235.064195 -.85132155135E-02 -.26559624597E-02 .98949430447E-03 # 4031.3416032 -.34710765178E-01 -.10815243668E-01 .40819684418E-02 # 1314.8831428 -.11316092955 -.37842850566E-01 .14159141094E-01 # 474.51894435 -.27883880211 -.10154830050 .39321049797E-01 # 185.08352194 -.42161110554 -.21440547124 .83612441162E-01 # 75.882545113 -.26862069962 -.16938435732 .76020666934E-01 # 23.217513462 -.26847756083E-01 .49215050920 -.29371000202 # 9.7597907626 .57707896280E-02 .62680475436 -.50793173092 # 2.6923890510 -.17573913821E-02 .62014541465E-01 .62864945820 # 1.0416542316 .74955421776E-03 -.10419511260E-01 .63009866480 # .11351718019 -.16267230512E-03 .21442008176E-02 .22480845979E-01 # .41612775766E-01 .81497318251E-04 -.10615909104E-02 -.88052464582E-02 # eigenvalue -328.7758839 -40.7985151 -4.9892176 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.41406994816E-05 # -.32197793014E-04 # -.16815938124E-03 # -.69927438110E-03 # -.24026667405E-02 # -.67761890291E-02 # -.14186318240E-01 # -.13581983263E-01 # .54222701901E-01 # .92537907980E-01 # -.13637242136 # -.24857779698 # .45325479888 # .64572766204 # eigenvalue -.2314982 # occupation 1.0000000 # 2p 3p # 2515.9327245 -.18523160229E-02 .68701886991E-03 # 596.19620656 -.15333284260E-01 .56743477957E-02 # 191.87294741 -.74635067355E-01 .28625373563E-01 # 71.970267595 -.23384291301 .92619224381E-01 # 29.314065411 -.43149789368 .18757451641 # 12.482937288 -.36242767079 .12277399125 # 4.8994459780 -.72253263423E-01 -.32658718660 # 1.9683827673 .26942110621E-02 -.58390915316 # .72135662162 -.17161348158E-02 -.25677311696 # eigenvalue -35.5983703 -3.3034866 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 47.334552377 .32373193216E-01 # 13.159645034 .16815085434 # 4.3676306872 .38490809619 # 1.4125294592 .46151016951 # .38838891095 .32376312946 # eigenvalue -.4669273 # occupation 5 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cu(2S) 14s9p6d <--- # SCF energy is -1638.9266497408 a.u. (virial theorem = 2.000000001) # H.Horn, Dec. 1991 ############################################################################### # exponents coefficients # 1s 2s 3s # 417378.74449 -.21101372228E-03 -.65140900079E-04 .24317762561E-04 # 62562.522992 -.16376507784E-02 -.50166102756E-03 .18834267341E-03 # 14239.611989 -.85098883874E-02 -.26548310129E-02 .98931291840E-03 # 4032.6043167 -.34697883705E-01 -.10810999971E-01 .40810415718E-02 # 1315.2878969 -.11312372102 -.37828084700E-01 .14157350014E-01 # 474.66149936 -.27877399644 -.10151855694 .39314409609E-01 # 185.13562203 -.42160813572 -.21436312088 .83621356287E-01 # 75.900575515 -.26872041256 -.16947320849 .76050526596E-01 # 23.224263440 -.26876717945E-01 .49179190177 -.29344758301 # 9.7635685959 .57801680832E-02 .62702566321 -.50836302280 # 2.6950812702 -.17646460966E-02 .62214808685E-01 .62722453373 # 1.0443342768 .75471274662E-03 -.10490247862E-01 .63128704764 # .11513078968 -.16525143893E-03 .21758391933E-02 .22792756041E-01 # .42395109492E-01 .82827218698E-04 -.10771577930E-02 -.88568423084E-02 # eigenvalue -328.7838501 -40.8100313 -5.0028629 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .42024686024E-05 # .32674680941E-04 # .17067845749E-03 # .70961027347E-03 # .24389217233E-02 # .68763145259E-02 # .14405761050E-01 # .13784826057E-01 # -.54971626341E-01 # -.94115673254E-01 # .13842456332 # .25259573969 # -.46082241698 # -.63963142286 # eigenvalue -.2356409 # occupation 1.0000000 # 2p 3p # 2528.9423290 .18359554012E-02 .68096197403E-03 # 599.28174725 .15203004279E-01 .56292492170E-02 # 192.87492322 .74069937203E-01 .28403210670E-01 # 72.349301246 .23251232220 .92127969884E-01 # 29.469687380 .43059578325 .18701515465 # 12.549413780 .36407721422 .12474231383 # 4.9368239116 .73486879029E-01 -.32230799481 # 1.9838088189 -.26292282932E-02 -.58554495474 # .72654766139 .17175932126E-02 -.25968540433 # eigenvalue -35.6095546 -3.3164295 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 74.098495198 -.14374222549E-01 # 21.350010975 -.86685343324E-01 # 7.4964091993 -.25637014943 # 2.7592817232 -.40370889749 # .95333621274 -.39420557640 # .28405988315 -.23096040309 # eigenvalue -.4825825 # occupation 5 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cu(2D) 14s9p5d <--- # SCF energy is -1638.8802016204 a.u. (virial theorem = 2.000000005) # derived from wachters 14s9p5d by reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 419608.41108 -.20961342681E-03 .64705615482E-04 -.24297698050E-04 # 62896.550914 -.16268016116E-02 .49837268521E-03 -.18812944643E-03 # 14315.513342 -.84542721232E-02 .26371156860E-02 -.98870156782E-03 # 4053.9869474 -.34479760217E-01 .10743295831E-01 -.40766616648E-02 # 1322.1820107 -.11249260133 .37596150617E-01 -.14159741166E-01 # 477.09065674 -.27767606384 .10105563152 -.39319895574E-01 # 186.02410923 -.42155762212 .21376175730 -.83964521054E-01 # 76.209579504 -.27041939358 .17103878763 -.76846127551E-01 # 23.321005999 -.27368514317E-01 -.48734866017 .29109811511 # 9.8210159431 .59637824246E-02 -.62958283362 .51637130469 # 2.7475347480 -.18841058054E-02 -.64813394464E-01 -.60846863946 # 1.0878495855 .82828897878E-03 .11207025701E-01 -.64976576504 # .13621273700 -.18707829537E-03 -.23567853750E-02 -.23659722237E-01 # .48824075631E-01 .89615516104E-04 .11103408934E-02 .87160538003E-02 # eigenvalue -329.0237220 -41.0718023 -5.2465954 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.49086534034E-05 # -.38103224668E-04 # -.19952415740E-03 # -.82701018741E-03 # -.28558166010E-02 # -.80151888875E-02 # -.16974782565E-01 # -.16124591708E-01 # .63311434340E-01 # .11376644695 # -.16308924997 # -.30016512943 # .57451005310 # .55086432693 # eigenvalue -.2808723 # occupation 2.0000000 # 2p 3p # 2553.5208245 -.18054829424E-02 -.67438042358E-03 # 605.11315399 -.14961311297E-01 -.55805165833E-02 # 194.76901125 -.73010558311E-01 -.28185176125E-01 # 73.073110243 -.22993856812 -.91754666591E-01 # 29.775339622 -.42863863661 -.18723950906 # 12.686470290 -.36719737848 -.12914773625 # 5.0148733902 -.76154581647E-01 .31514576533 # 2.0301779523 .26405699046E-02 .58938442400 # .75754637024 -.16968414351E-02 .26069760264 # eigenvalue -35.8668938 -3.5440160 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 51.448229225 -.29312833088E-01 # 14.404211300 -.15699149148 # 4.8473104075 -.37793986919 # 1.6191823444 -.47050103500 # .47622154718 -.31025837121 # eigenvalue -.7240491 # occupation 5 * 1.8000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cu(2D) 14s9p6d <--- # SCF energy is -1638.9187640157 a.u. (virial theorem = 2.000000008) # H.Horn, Dec. 1991 ############################################################################### # exponents coefficients # 1s 2s 3s # 419546.24968 .20965291190E-03 .64716433463E-04 -.24306161965E-04 # 62886.947733 .16271051333E-02 .49845910175E-03 -.18819173202E-03 # 14313.476978 .84556565373E-02 .26374852308E-02 -.98902982978E-03 # 4053.4998392 .34483814252E-01 .10744476556E-01 -.40777066605E-02 # 1322.0683514 .11249916756 .37597499997E-01 -.14163159229E-01 # 477.06654030 .27767760205 .10105635807 -.39325220785E-01 # 186.02012023 .42154652048 .21374963238 -.83979297854E-01 # 76.209742186 .27041267388 .17104121047 -.76848969786E-01 # 23.323635725 .27373797598E-01 -.48718137375 .29099334250 # 9.8228231542 -.59659090168E-02 -.62966717797 .51661872005 # 2.7491481984 .18874780021E-02 -.64931443285E-01 -.60764459208 # 1.0895944142 -.83095974529E-03 .11248843374E-01 -.65045884669 # .13708305219 .18827992569E-03 -.23721151679E-02 -.23845531718E-01 # .49232490209E-01 -.90196586959E-04 .11171032421E-02 .87391428927E-02 # eigenvalue -329.0278538 -41.0787321 -5.2548356 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .49389896621E-05 # .38336297675E-04 # .20075824104E-03 # .83198813720E-03 # .28733040343E-02 # .80621722035E-02 # .17078976160E-01 # .16213864230E-01 # -.63641592392E-01 # -.11455414705 # .16404782051 # .30199216692 # -.57697806181 # -.54903904532 # eigenvalue -.2831039 # occupation 2.0000000 # 2p 3p # 2562.5597802 .17945375000E-02 .67030256729E-03 # 607.25870166 .14873816815E-01 .55501492545E-02 # 195.46732970 .72628514714E-01 .28034178206E-01 # 73.337860472 .22902961240 .91418568176E-01 # 29.884013065 .42799253380 .18684495621 # 12.733478041 .36827927838 .13047418097 # 5.0423231861 .77051269149E-01 -.31201245162 # 2.0417165493 -.25790078720E-02 -.59043733838 # .76137842163 .16953705495E-02 -.26293924779 # eigenvalue -35.8735622 -3.5517285 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 81.328012981 .12617178088E-01 # 23.581100546 .78327549824E-01 # 8.3488696944 .24246093076 # 3.1362974971 .40300874967 # 1.1264505228 .40383813291 # .35866278028 .21684468540 # eigenvalue -.7345980 # occupation 5 * 1.8000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cu(2S) 16s11p8d <--- # SCF energy is -1638.9589410055 a.u. (virial theorem = 1.999999998) # H.Horn, Dec. 1991 ############################################################################### # exponents coefficients # 1s 2s 3s # 1088928.4637 .63743215736E-04 .19592724001E-04 -.73193738475E-05 # 163137.68855 .49508093772E-03 .15254103020E-03 -.57173932330E-04 # 37127.213265 .25950175482E-02 .79887496069E-03 -.29808646470E-03 # 10513.931917 .10814905792E-01 .33632578257E-02 -.12638099371E-02 # 3428.4827933 .37905864622E-01 .11947756412E-01 -.44635083828E-02 # 1236.4842805 .11122574562 .36987554632E-01 -.14039696658E-01 # 480.94982187 .25731066327 .94876863040E-01 -.36034998930E-01 # 198.13262754 .39693811096 .19101544684 -.76354073700E-01 # 84.326235356 .29128393787 .20048753275 -.82452170361E-01 # 30.834382691 .47311119320E-01 -.21611046692 .10107017653 # 14.693529682 -.92778835191E-02 -.63351822637 .47953162779 # 6.8851249800 .37084937985E-02 -.30589700484 .22014307350 # 2.4426407582 -.11912304372E-02 -.19257591938E-01 -.74105643001 # .94321852932 .35998278771E-03 .69526867891E-03 -.52522817248 # .10796514462 -.73877405494E-04 -.29488795207E-03 -.14055551034E-01 # .39037744332E-01 .36098145853E-04 .14034647170E-03 .50885611787E-02 # eigenvalue -328.7912185 -40.8177232 -5.0106188 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .12689717122E-05 # .99312762111E-05 # .51636458760E-04 # .21975306493E-03 # .77266874164E-03 # .24465869443E-02 # .62414097795E-02 # .13419805373E-01 # .14305602399E-01 # -.17416645033E-01 # -.92319257162E-01 # -.38546602399E-01 # .17076190750 # .22594807529 # -.54964289325 # -.55782689803 # eigenvalue -.2381068 # occupation 1.0000000 # 2p 3p # 6271.0685915 .38182297540E-03 -.14082995948E-03 # 1486.0932023 .33166903575E-02 -.12251142446E-02 # 481.66646359 .17965210002E-01 -.67134401906E-02 # 182.94176046 .69962514644E-01 -.26685160652E-01 # 76.675998195 .19565073525 -.78002412325E-01 # 34.109258226 .36485052719 -.15357575699 # 15.759406341 .37831518597 -.16340238663 # 7.3444913440 .14695190288 .91660883004E-01 # 3.2956524069 .11861793979E-01 .46352552344 # 1.4109305653 .14056261473E-02 .46732360967 # .55576545930 .13030810745E-03 .13846077064 # eigenvalue -35.6167666 -3.3236769 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 169.30920238 .27889778151E-02 # 50.498122727 .21447262764E-01 # 18.794386086 .85927928187E-01 # 7.7351182366 .21519269573 # 3.2808363546 .33341808183 # 1.3491727460 .35268710198 # .51798400010 .26943334119 # .17693853814 .11720013479 # eigenvalue -.4901184 # occupation 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 2 2D(DZ) basis=cu DZ.2D 2S(DZ) basis=cu DZ $ehtao * 2D(DZ) ehtdata (4d20.14) # SCF energy is -1638.8580377352 a.u. # 1 s eigenvalue=-.32902264217892D+03 nsaos=8 -.37379393621868D+00-.69376629943132D+00 .35764344365268D-01-.12692012446654D-01 .44535583691805D-02-.17699398436485D-02 .39946017857272D-03-.19147311269190D-03 2 s eigenvalue=-.41065498575465D+02 nsaos=8 -.12488892929324D+00-.36962361179430D+00-.56190787271157D+00-.54362562585976D+00 -.52792648517893D-01 .68073410823858D-02-.15261072329015D-02 .71850613201576D-03 3 s eigenvalue=-.52449363477637D+01 nsaos=8 -.47367786596808D-01-.15096304897672D+00-.33921192663689D+00-.47505062062721D+00 .61968122148894D+00 .65762287968088D+00 .23342294631631D-01-.85977580035074D-02 4 s eigenvalue=-.28076400434046D+00 nsaos=8 -.95846968306021D-02-.30883494355374D-01-.73602404948191D-01-.10514407876938D+00 .16491261941522D+00 .30244365840888D+00-.57861772754960D+00-.54667617810271D+00 1 p eigenvalue=-.35867661598978D+02 nsaos=5 -.84529320017645D-01-.91127796236437D+00-.87942459370501D-01-.72842537640936D-03 -.11410469707321D-02 2 p eigenvalue=-.35437249428271D+01 nsaos=5 .31736156337634D-01 .37832630097674D+00-.27584084117377D+00-.60872560567106D+00 -.29076259030692D+00 1 d eigenvalue=-.72410524185979D+00 nsaos=3 .49830764150201D+00 .47045716113975D+00 .31029360872530D+00 * 2S(DZ) ehtdata (4d20.14) # SCF energy is -1638.8537855703 a.u. # 1 s eigenvalue=-.32877476592812D+03 nsaos=8 .37368638524521D+00 .69401764303867D+00-.35376882972933D-01 .12315883356800D-01 -.41674159143149D-02 .16119191910768D-02-.34803682056203D-03 .17515724645664D-03 2 s eigenvalue=-.40792091501464D+02 nsaos=8 .12485724460866D+00 .36970167149730D+00 .56378178693873D+00 .54352532869870D+00 .50898397035069D-01-.65048991596617D-02 .14198904176466D-02-.70577762176999D-03 3 s eigenvalue=-.49874527579018D+01 nsaos=8 .47076417968239D-01 .15015638952453D+00 .33934399836918D+00 .46765261733247D+00 -.63939451181640D+00-.63706757994529D+00-.22064458371210D-01 .87042755836108D-02 4 s eigenvalue=-.23137145006834D+00 nsaos=8 .80277339519688D-02 .25904259286053D-01 .62273006429580D-01 .85365857341858D-01 -.13789524925367D+00-.24975062011758D+00 .46586422448852D+00 .63310327704229D+00 1 p eigenvalue=-.35599071176379D+02 nsaos=5 -.84647691034616D-01-.91220976457227D+00-.86576628677479D-01-.74416826642444D-03 -.11794866103445D-02 2 p eigenvalue=-.33030501793165D+01 nsaos=5 -.31549264855704D-01-.37566332327470D+00 .27921462451003D+00 .60706349367500D+00 .29246020246033D+00 1 d eigenvalue=-.46685257058320D+00 nsaos=3 -.51409283123939D+00-.46143500785658D+00-.32368430951329D+00 $end