Br Br 35 7.00000000000 79.9040000000 35.8758815291 2 5 3 7 true =============================================================================== Br Z= 35 Mass= 79.904 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=0 (4s) splnorm: 0.15000 vcte: 40.000 rinn: 4.7855 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 5.3172 3.4763 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=1 (4p) (to be polarized perturbatively) splnorm: 0.15000 vcte: 40.000 rinn: 6.2968 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 6.9964 4.0324 lambdas: 1.0000 1.0000 L=2 Nsemic=0 Cnfigmx=4 i=1 nzeta=0 polorb=0 (4d) (perturbative polarization orbital) (from 4p) ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== Br pb rel pcec ATM3.3.2 6-OCT-16 Troullier-Martins 4s 2.00r r= 1.93/4p 5.00r r= 2.13/4d 0.00r r= 1.93/4f 0.00r r= 2.48/ 500 0.106557545764E-01 5.31722153364 0.00000000000 0.485002252130 0.106557545764E-01 0.485019118958 0.213115091529E-01 0.485086671956 0.319672637293E-01 0.485199276313 0.426230183057E-01 0.485356949307 0.532787728822E-01 0.485559716462 0.639345274586E-01 0.485807610412 0.745902820350E-01 0.486100670443 0.852460366114E-01 0.486438942062 0.959017911879E-01 0.486822476511 0.106557545764 0.487251330215 0.117213300341 0.487725564163 0.127869054917 0.488245243207 0.138524809494 0.488810435302 0.149180564070 0.489421210663 0.159836318646 0.490077640850 0.170492073223 0.490779797788 0.181147827799 0.491527752704 0.191803582376 0.492321574997 0.202459336952 0.493161331035 0.213115091529 0.494047082879 0.223770846105 0.494978886933 0.234426600681 0.495956792523 0.245082355258 0.496980840407 0.255738109834 0.498051061212 0.266393864411 0.499167473795 0.277049618987 0.500330083544 0.287705373564 0.501538880601 0.298361128140 0.502793838020 0.309016882716 0.504094909857 0.319672637293 0.505442029193 0.330328391869 0.506835106092 0.340984146446 0.508274025493 0.351639901022 0.509758645045 0.362295655599 0.511288792876 0.372951410175 0.512864265305 0.383607164751 0.514484824505 0.394262919328 0.516150196099 0.404918673904 0.517860066721 0.415574428481 0.519614081523 0.426230183057 0.521411841638 0.436885937634 0.523252901607 0.447541692210 0.525136766769 0.458197446787 0.527062890627 0.468853201363 0.529030672182 0.479508955939 0.531039453259 0.490164710516 0.533088515816 0.500820465092 0.535177079247 0.511476219669 0.537304297679 0.522131974245 0.539469257311 0.532787728822 0.541670973753 0.543443483398 0.543908389358 0.554099237974 0.546180370688 0.564754992551 0.548485705917 0.575410747127 0.550823102386 0.586066501704 0.553191184172 0.596722256280 0.555588489788 0.607378010857 0.558013469923 0.618033765433 0.560464485390 0.628689520009 0.562939805056 0.639345274586 0.565437604096 0.650001029162 0.567955962245 0.660656783739 0.570492862279 0.671312538315 0.573046188758 0.681968292892 0.575613726866 0.692624047468 0.578193161513 0.703279802044 0.580782076713 0.713935556621 0.583377955212 0.724591311197 0.585978178351 0.735247065774 0.588580026258 0.745902820350 0.591180678358 0.756558574927 0.593777214204 0.767214329503 0.596366614666 0.777870084079 0.598945763468 0.788525838656 0.601511449119 0.799181593232 0.604060367241 0.809837347809 0.606589123302 0.820493102385 0.609094235783 0.831148856962 0.611572139769 0.841804611538 0.614019191000 0.852460366114 0.616431670366 0.863116120691 0.618805788877 0.873771875267 0.621137693089 0.884427629844 0.623423471007 0.895083384420 0.625659158463 0.905739138997 0.627840745954 0.916394893573 0.629964185954 0.927050648149 0.632025400677 0.937706402726 0.634020290290 0.948362157302 0.635944741562 0.959017911879 0.637794636922 0.969673666455 0.639565863923 0.980329421032 0.641254325067 0.990985175608 0.642855947969 1.00164093018 0.644366695859 1.01229668476 0.645782578362 1.02295243934 0.647099662523 1.03360819391 0.648314084048 1.04426394849 0.649422058692 1.05491970307 0.650419893717 1.06557545764 0.651303999457 1.07623121222 0.652070900959 1.08688696680 0.652717249549 1.09754272137 0.653239834287 1.10819847595 0.653635593183 1.11885423053 0.653901624288 1.12950998510 0.654035196617 1.14016573968 0.654033760642 1.15082149425 0.653894958302 1.16147724883 0.653616632583 1.17213300341 0.653196836803 1.18278875798 0.652633843161 1.19344451256 0.651926150533 1.20410026714 0.651072491757 1.21475602171 0.650071840248 1.22541177629 0.648923415645 1.23606753087 0.647626688642 1.24672328544 0.646181385146 1.25737904002 0.644587489313 1.26803479460 0.642845245723 1.27869054917 0.640955160674 1.28934630375 0.638918002284 1.30000205832 0.636734799820 1.31065781290 0.634406841958 1.32131356748 0.631935673746 1.33196932205 0.629323094465 1.34262507663 0.626571148984 1.35328083121 0.623682124716 1.36393658578 0.620658545182 1.37459234036 0.617503161403 1.38524809494 0.614218943417 1.39590384951 0.610809071384 1.40655960409 0.607276924353 1.41721535867 0.603626070239 1.42787111324 0.599860253626 1.43852686782 0.595983383073 1.44918262239 0.591999519316 1.45983837697 0.587912860253 1.47049413155 0.583727728549 1.48114988612 0.579448556432 1.49180564070 0.575079871232 1.50246139528 0.570626281432 1.51311714985 0.566092460190 1.52377290443 0.561483132363 1.53442865901 0.556803057477 1.54508441358 0.552057016612 1.55574016816 0.547249796426 1.56639592274 0.542386175271 1.57705167731 0.537470909031 1.58770743189 0.532508716672 1.59836318646 0.527504267925 1.60901894104 0.522462168947 1.61967469562 0.517386951575 1.63033045019 0.512283059858 1.64098620477 0.507154840595 1.65164195935 0.502006531344 1.66229771392 0.496842252126 1.67295346850 0.491665995256 1.68360922308 0.486481618271 1.69426497765 0.481292835731 1.70492073223 0.476103213510 1.71557648681 0.470916162627 1.72623224138 0.465734935018 1.73688799596 0.460562619453 1.74754375053 0.455402138837 1.75819950511 0.450256248289 1.76885525969 0.445127533969 1.77951101426 0.440018413391 1.79016676884 0.434931135739 1.80082252342 0.429867784471 1.81147827799 0.424830279104 1.82213403257 0.419820380086 1.83278978715 0.414839692136 1.84344554172 0.409889671178 1.85410129630 0.404971629498 1.86475705088 0.400086744371 1.87541280545 0.395236065464 1.88606856003 0.390420524671 1.89672431460 0.385640946140 1.90738006918 0.380898056903 1.91803582376 0.376192499650 1.92869157833 0.371524844282 1.93934733291 0.366895603353 1.95000308749 0.362305242140 1.96065884206 0.357754184814 1.97131459664 0.353242815382 1.98197035122 0.348771480089 1.99262610579 0.344340488812 2.00328186037 0.339950116069 2.01393761495 0.335600603752 2.02459336952 0.331292161077 2.03524912410 0.327024967545 2.04590487867 0.322799172966 2.05656063325 0.318614899433 2.06721638783 0.314472242766 2.07787214240 0.310371272829 2.08852789698 0.306312036031 2.09918365156 0.302294555008 2.10983940613 0.298318830758 2.12049516071 0.294384843388 2.13115091529 0.290492552743 2.14180666986 0.286641900230 2.15246242444 0.282832808617 2.16311817902 0.279065183946 2.17377393359 0.275338916372 2.18442968817 0.271653880722 2.19508544274 0.268009937615 2.20574119732 0.264406933186 2.21639695190 0.260844700448 2.22705270647 0.257323060020 2.23770846105 0.253841820442 2.24836421563 0.250400779549 2.25901997020 0.246999724432 2.26967572478 0.243638432298 2.28033147936 0.240316671364 2.29098723393 0.237034200738 2.30164298851 0.233790771641 2.31229874309 0.230586127667 2.32295449766 0.227420005005 2.33361025224 0.224292133523 2.34426600681 0.221202236678 2.35492176139 0.218150032107 2.36557751597 0.215135232390 2.37623327054 0.212157544849 2.38688902512 0.209216672375 2.39754477970 0.206312313837 2.40820053427 0.203444163961 2.41885628885 0.200611914201 2.42951204343 0.197815252878 2.44016779800 0.195053865213 2.45082355258 0.192327434112 2.46147930716 0.189635640143 2.47213506173 0.186978161702 2.48279081631 0.184354675674 2.49344657088 0.181764857323 2.50410232546 0.179208380549 2.51475808004 0.176684918419 2.52541383461 0.174194143031 2.53606958919 0.171735725801 2.54672534377 0.169309337901 2.55738109834 0.166914650114 2.56803685292 0.164551333118 2.57869260750 0.162219057850 2.58934836207 0.159917495379 2.60000411665 0.157646317148 2.61065987123 0.155405195295 2.62131562580 0.153193802545 2.63197138038 0.151011812402 2.64262713495 0.148858899433 2.65328288953 0.146734739194 2.66393864411 0.144639008354 2.67459439868 0.142571384959 2.68525015326 0.140531548391 2.69590590784 0.138519179424 2.70656166241 0.136533960471 2.71721741699 0.134575575577 2.72787317157 0.132643710418 2.73852892614 0.130738052519 2.74918468072 0.128858291286 2.75984043530 0.127004117962 2.77049618987 0.125175225809 2.78115194445 0.123371310164 2.79180769902 0.121592068393 2.80246345360 0.119837200004 2.81311920818 0.118106406736 2.82377496275 0.116399392520 2.83443071733 0.114715863533 2.84508647191 0.113055528292 2.85574222648 0.111418097646 2.86639798106 0.109803284772 2.87705373564 0.108210805268 2.88770949021 0.106640377164 2.89836524479 0.105091720903 2.90902099937 0.103564559395 2.91967675394 0.102058618049 2.93033250852 0.100573624762 2.94098826309 0.991093099292E-01 2.95164401767 0.976654064853E-01 2.96229977225 0.962416499032E-01 2.97295552682 0.948377781843E-01 2.98361128140 0.934535318864E-01 2.99426703598 0.920886541309E-01 3.00492279055 0.907428905934E-01 3.01557854513 0.894159895094E-01 3.02623429971 0.881077016838E-01 3.03689005428 0.868177804874E-01 3.04754580886 0.855459818487E-01 3.05820156344 0.842920642584E-01 3.06885731801 0.830557887666E-01 3.07951307259 0.818369189742E-01 3.09016882716 0.806352210278E-01 3.10082458174 0.794504636151E-01 3.11148033632 0.782824179566E-01 3.12213609089 0.771308577962E-01 3.13279184547 0.759955593931E-01 3.14344760005 0.748763015111E-01 3.15410335462 0.737728654085E-01 3.16475910920 0.726850348260E-01 3.17541486378 0.716125959751E-01 3.18607061835 0.705553375254E-01 3.19672637293 0.695130505909E-01 3.20738212751 0.684855287163E-01 3.21803788208 0.674725678628E-01 3.22869363666 0.664739663945E-01 3.23934939123 0.654895250601E-01 3.25000514581 0.645190469784E-01 3.26066090039 0.635623376247E-01 3.27131665496 0.626192048130E-01 3.28197240954 0.616894586751E-01 3.29262816412 0.607729116470E-01 3.30328391869 0.598693784543E-01 3.31393967327 0.589786760923E-01 3.32459542785 0.581006238008E-01 3.33525118242 0.572350430537E-01 3.34590693700 0.563817575439E-01 3.35656269158 0.555405931597E-01 3.36721844615 0.547113779568E-01 3.37787420073 0.538939421518E-01 3.38852995530 0.530881181067E-01 3.39918570988 0.522937403008E-01 3.40984146446 0.515106453015E-01 3.42049721903 0.507386717615E-01 3.43115297361 0.499776604025E-01 3.44180872819 0.492274539847E-01 3.45246448276 0.484878972746E-01 3.46312023734 0.477588370464E-01 3.47377599192 0.470401220655E-01 3.48443174649 0.463316030576E-01 3.49508750107 0.456331326711E-01 3.50574325565 0.449445654825E-01 3.51639901022 0.442657579819E-01 3.52705476480 0.435965685422E-01 3.53771051937 0.429368573749E-01 3.54836627395 0.422864865388E-01 3.55902202853 0.416453199280E-01 3.56967778310 0.410132232438E-01 3.58033353768 0.403900639441E-01 3.59098929226 0.397757112503E-01 3.60164504683 0.391700361411E-01 3.61230080141 0.385729113290E-01 3.62295655599 0.379842112047E-01 3.63361231056 0.374038118361E-01 3.64426806514 0.368315909706E-01 3.65492381972 0.362674280158E-01 3.66557957429 0.357112039876E-01 3.67623532887 0.351628014893E-01 3.68689108344 0.346221047262E-01 3.69754683802 0.340889994892E-01 3.70820259260 0.335633731156E-01 3.71885834717 0.330451144416E-01 3.72951410175 0.325341138258E-01 3.74016985633 0.320302631374E-01 3.75082561090 0.315334557319E-01 3.76148136548 0.310435863886E-01 3.77213712006 0.305605513212E-01 3.78279287463 0.300842481816E-01 3.79344862921 0.296145760420E-01 3.80410438379 0.291514353436E-01 3.81476013836 0.286947278686E-01 3.82541589294 0.282443567639E-01 3.83607164751 0.278002265269E-01 3.84672740209 0.273622429772E-01 3.85738315667 0.269303131959E-01 3.86803891124 0.265043455458E-01 3.87869466582 0.260842496717E-01 3.88935042040 0.256699364835E-01 3.90000617497 0.252613181056E-01 3.91066192955 0.248583078502E-01 3.92131768413 0.244608202423E-01 3.93197343870 0.240687710070E-01 3.94262919328 0.236820770465E-01 3.95328494786 0.233006563785E-01 3.96394070243 0.229244281507E-01 3.97459645701 0.225533126472E-01 3.98525221158 0.221872312736E-01 3.99590796616 0.218261065203E-01 4.00656372074 0.214698619168E-01 4.01721947531 0.211184220608E-01 4.02787522989 0.207717126107E-01 4.03853098447 0.204296602701E-01 4.04918673904 0.200921927379E-01 4.05984249362 0.197592386916E-01 4.07049824820 0.194307278091E-01 4.08115400277 0.191065907573E-01 4.09180975735 0.187867591730E-01 4.10246551193 0.184711656095E-01 4.11312126650 0.181597435413E-01 4.12377702108 0.178524273761E-01 4.13443277565 0.175491524414E-01 4.14508853023 0.172498549631E-01 4.15574428481 0.169544720143E-01 4.16640003938 0.166629415320E-01 4.17705579396 0.163752023212E-01 4.18771154854 0.160911940415E-01 4.19836730311 0.158108571831E-01 4.20902305769 0.155341330222E-01 4.21967881227 0.152609636411E-01 4.23033456684 0.149912919278E-01 4.24099032142 0.147250615631E-01 4.25164607600 0.144622169971E-01 4.26230183057 0.142027034082E-01 4.27295758515 0.139464667243E-01 4.28361333973 0.136934536201E-01 4.29426909430 0.134436115050E-01 4.30492484888 0.131968885013E-01 4.31558060345 0.129532334058E-01 4.32623635803 0.127125957098E-01 4.33689211261 0.124749255953E-01 4.34754786718 0.122401739248E-01 4.35820362176 0.120082922216E-01 4.36885937634 0.117792326340E-01 4.37951513091 0.115529479503E-01 4.39017088549 0.113293915978E-01 4.40082664007 0.111085176321E-01 4.41148239464 0.108902807228E-01 4.42213814922 0.106746361178E-01 4.43279390380 0.104615396530E-01 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