1
Supplementary material
1) Hench bioglass 45S5 MM (constant P) unit cell, fractional XYZ coordinates
O 0.80136 0.98229 0.54226
O 0.01164 0.88534 0.42708
O 0.25613 0.85108 0.52185
O 0.35827 0.56787 0.60173
O 0.93509 0.78985 0.14069
O 0.90445 0.42504 0.50484
O 0.12856 0.60156 0.10685
O 0.56705 0.47473 0.50772
O 0.65185 0.26359 0.26508
O 0.02097 0.41831 0.73940
O 0.23397 0.22916 0.85702
O 0.92257 0.89356 0.84411
O 0.80828 0.96563 0.28601
O 0.20841 0.35627 0.48581
O 0.51873 0.33079 0.06837
O 0.78066 0.75324 0.41147
O 0.64284 0.35617 0.86338
O 0.39640 0.94666 0.70807
O 0.47839 0.98068 0.47239
O 0.63776 0.79752 0.87494
O 0.60327 0.57593 0.00591
O 0.16739 0.04868 0.02402
O 0.93574 0.64238 0.93951
O 0.88316 0.53178 0.16664
O 0.43845 0.65143 0.38568
O 0.13385 0.66255 0.38271
O 0.94206 0.70783 0.67994
O 0.40115 0.29251 0.26470
O 0.53277 0.22213 0.68118
O 0.07798 0.30497 0.03440
O 0.82773 0.00918 0.04150
O 0.50230 0.09425 0.16015
O 0.55039 0.70431 0.59960
O 0.22651 0.88202 0.27821
O 0.08225 0.18417 0.34373
O 0.25829 0.10593 0.53202
O 0.67402 0.81210 0.12020
O 0.97412 0.14068 0.87776
O 0.79453 0.29411 0.68092
O 0.72386 0.09736 0.82109
O 0.43435 0.78059 0.01968
O 0.02649 0.21101 0.58498
O 0.14425 0.73294 0.84371
O 0.40513 0.48513 0.87693
Na 0.79205 0.19677 0.43675
Na 0.26134 0.10789 0.22342
Na 0.02758 0.98128 0.64597
Na 0.71505 0.49714 0.33030
Na 0.50432 0.24395 0.47066
Na 0.11393 0.57149 0.58096
Na 0.41003 0.04622 0.90609
Na 0.03339 0.03245 0.20471
Na 0.93150 0.58831 0.37432
Na 0.77195 0.60512 0.58565
Na 0.93167 0.30936 0.21489
Na 0.87269 0.41036 0.92892
Si 0.98206 0.73921 0.81753
Si 0.11930 0.18265 0.94556
Si 0.58918 0.74138 0.00373
Si 0.14275 0.21510 0.47790
Si 0.35641 0.97401 0.56397
Si 0.80363 0.89792 0.15131
Si 0.85770 0.03320 0.89257
Si 0.96995 0.63204 0.09700
Si 0.66772 0.24236 0.75289
Si 0.54067 0.43995 0.95197
Si 0.93794 0.34293 0.63278
Si 0.84585 0.89279 0.43017
Si 0.16073 0.81409 0.39965
P 0.47748 0.60104 0.52034
P 0.52174 0.24144 0.19099
Ca 0.48220 0.86763 0.27497
Ca 0.17179 0.48190 0.91216
Ca 0.21226 0.81878 0.05981
Ca 0.63666 0.90787 0.67527
Ca 0.32769 0.34506 0.68862
Ca 0.25234 0.48489 0.29630
Ca 0.37298 0.72268 0.78140
2) Hench bioglass 45S5 MM (constant V) unit cell, fractional XYZ coordinates
O 0.80136 0.98229 0.54226
O 0.00568 0.88040 0.41646
O 0.24345 0.86003 0.51093
O 0.34585 0.57627 0.58672
O 0.92172 0.78618 0.13119
O 0.90673 0.41580 0.47632
O 0.11159 0.60596 0.08315
O 0.55354 0.48408 0.50060
O 0.63371 0.25703 0.25289
O 0.00341 0.42084 0.72640
O 0.22205 0.24385 0.82819
O 0.91584 0.89258 0.81763
O 0.80826 0.96971 0.28056
O 0.20384 0.35776 0.47338
O 0.50853 0.34517 0.05966
O 0.77173 0.75818 0.40426
O 0.63977 0.36159 0.85073
O 0.38137 0.95357 0.70236
O 0.46819 0.98614 0.45894
O 0.63070 0.80987 0.85968
O 0.59651 0.58755 0.98999
O 0.16644 0.05290 0.99194
O 0.92027 0.64884 0.91949
O 0.87391 0.52972 0.15208
O 0.43670 0.65045 0.36507
O 0.13043 0.66360 0.36940
O 0.93833 0.69949 0.65212
O 0.38970 0.29090 0.25993
O 0.53372 0.21323 0.67321
O 0.07169 0.29854 0.02436
O 0.82758 0.00247 0.02757
O 0.48151 0.10549 0.12860
O 0.53603 0.71488 0.58781
O 0.22547 0.87782 0.26081
O 0.08673 0.17965 0.32754
O 0.25396 0.11174 0.52363
O 0.66506 0.81852 0.11295
O 0.97065 0.13660 0.85719
O 0.78706 0.29124 0.65835
O 0.72175 0.10279 0.81402
O 0.42751 0.78053 0.01133
O 0.02098 0.21263 0.57066
O 0.13215 0.73833 0.82079
O 0.40566 0.48691 0.86063
Na 0.78487 0.18381 0.41471
Na 0.24342 0.09511 0.19819
Na 0.03298 0.99076 0.63431
Na 0.71516 0.48098 0.31623
Na 0.51100 0.23786 0.45814
Na 0.11443 0.56714 0.57129
Na 0.39821 0.05884 0.90064
Na 0.94424 0.15021 0.16779
Na 0.92265 0.60748 0.38521
Na 0.75398 0.60319 0.58440
Na 0.00102 0.37730 0.24993
Na 0.86904 0.40670 0.92945
Si 0.97348 0.74039 0.79340
Si 0.11363 0.18375 0.92207
Si 0.58157 0.74902 0.99140
Si 0.14419 0.21422 0.46577
Si 0.34394 0.98118 0.55414
Si 0.80223 0.89491 0.14284
Si 0.85241 0.02899 0.87120
Si 0.95655 0.63583 0.07992
Si 0.66634 0.24019 0.74419
Si 0.53687 0.44981 0.93794
Si 0.93210 0.34140 0.61253
Si 0.84461 0.89277 0.42508
Si 0.15114 0.81587 0.38503
P 0.46945 0.60870 0.50580
P 0.50585 0.24551 0.17602
Ca 0.46599 0.87109 0.25353
Ca 0.16679 0.47954 0.88973
Ca 0.20096 0.82787 0.03681
Ca 0.61522 0.92246 0.65910
Ca 0.34425 0.34901 0.66504
Ca 0.26213 0.49605 0.28598
Ca 0.36242 0.73105 0.77191
3) Hench bioglass 45S5 B3LYP unit cell, fractional XYZ coordinates
O -2.133001817649E-01 -3.911949560437E-03 -4.954387672615E-01
O 3.295962332208E-03 -1.001257311501E-01 3.727158257756E-01
O 2.264680552039E-01 -1.229208107347E-01 -4.731791040597E-01
O 3.315272205461E-01 -4.204519029180E-01 -4.041539647358E-01
O -5.476966929017E-02 -2.155213219414E-01 1.115516377134E-01
O -1.351237417162E-01 4.577006947605E-01 4.912700296506E-01
O 1.424268289616E-01 -4.172383387737E-01 8.656188762479E-02
O -4.133967921112E-01 4.992712328032E-01 -3.592590704952E-01
O -3.050434231710E-01 3.125462868174E-01 1.434217574589E-01
O 6.738820301156E-02 4.119870587310E-01 -3.088234784393E-01
O 2.351485405704E-01 2.232074664667E-01 -1.487189589444E-01
O -1.659712260449E-01 -1.328502636361E-01 -1.945793679019E-01
O -2.309611040114E-01 -4.251988877468E-02 2.468928716132E-01
O 2.104321783365E-01 3.820984876763E-01 4.427316731586E-01
O 4.406595234307E-01 3.887583441613E-01 6.885721541240E-02
O -2.426193998924E-01 -2.442043612884E-01 3.975416821455E-01
O -4.114309295805E-01 3.297346916266E-01 -1.404014313700E-01
O 3.932815294535E-01 -2.789598464134E-02 -2.975754643658E-01
O 4.741773431967E-01 -1.867645938915E-02 4.578704982116E-01
O 4.188574141764E-01 -1.952019356429E-01 -6.429950545653E-02
O -4.137582650326E-01 -4.276507068357E-01 -4.167248808179E-02
O 1.756113922184E-01 3.601650900185E-02 2.970372308004E-02
O -7.032196239699E-02 -3.807628462673E-01 -8.999246562798E-02
O -1.257464845460E-01 -4.660618063392E-01 1.526772376171E-01
O -4.952076554903E-01 -4.239551995360E-01 4.123468151133E-01
O 1.559763119094E-01 -3.291147862911E-01 3.656509471808E-01
O -3.274838931127E-02 -2.967162189782E-01 -3.444897941728E-01
O 4.939256690404E-01 3.172445359668E-01 2.944222075004E-01
O -4.477261968726E-01 2.328296440304E-01 -3.857465420044E-01
O 9.799866776504E-03 2.700644816052E-01 -3.104494765491E-03
O -1.764596182902E-01 4.359086345552E-03 1.772765312037E-02
O 4.996393676817E-01 1.441584950703E-01 1.188059721938E-01
O -4.742452671169E-01 -2.635462834712E-01 -4.067476900913E-01
O 2.690798635305E-01 -1.191459372704E-01 2.707390060500E-01
O 1.105483107956E-01 1.978152601069E-01 2.894579323666E-01
O 2.508467875570E-01 1.402186279386E-01 -4.716270698307E-01
O -3.395863361509E-01 -2.077411102211E-01 7.892721101119E-02
O -4.087472524001E-03 7.734166297700E-02 -1.758203611865E-01
O -1.869538666146E-01 3.130638808475E-01 -2.927031860556E-01
O -2.952022136659E-01 9.742773552374E-02 -2.052771147727E-01
O 4.462394304884E-01 -3.308084438963E-01 1.615785880096E-01
O -4.626796737372E-03 2.286813306172E-01 -4.776418518337E-01
O 1.196001517561E-01 -2.121851660479E-01 -1.416841325821E-01
O 3.437130935565E-01 4.939881445925E-01 -1.596705679702E-01
NA -3.949880124069E-01 1.354784991843E-01 4.100918516752E-01
NA 3.018522744553E-01 9.162948067712E-02 2.151014256444E-01
NA 1.316151031897E-02 1.932027803997E-02 -4.037545270813E-01
NA -3.423967217730E-01 -4.716710029976E-01 2.236315637856E-01
NA -3.538286840702E-01 3.818196792733E-01 4.689152522655E-01
NA 1.070681842501E-01 -4.326735621146E-01 -4.529700633050E-01
NA 4.024211835088E-01 5.556209950050E-02 -8.453237979090E-02
NA 6.403019238665E-03 5.323938013718E-02 1.835537132289E-01
NA -6.872969454902E-02 -3.935169072662E-01 3.504455528728E-01
NA -2.292738507430E-01 -3.717874414844E-01 -4.104208372777E-01
NA -6.750448084404E-02 3.211560629194E-01 1.957120608648E-01
NA -2.000463575343E-01 4.004801553835E-01 -4.138013160842E-02
SI -2.863465009751E-02 -2.570564483389E-01 -1.976738491748E-01
SI 1.120369202698E-01 1.542147650079E-01 -6.930613301039E-02
SI -4.793571826368E-01 -2.896052727296E-01 2.832207534338E-02
SI 1.410714713339E-01 2.431261827648E-01 4.334875887822E-01
SI 3.412680072353E-01 -2.012050845926E-03 -4.470549051484E-01
SI -2.069770634883E-01 -1.213999104376E-01 1.121297886486E-01
SI -1.517242804668E-01 1.682286833276E-02 -1.381733928032E-01
SI -2.723303981149E-02 -3.763138458999E-01 7.117599372643E-02
SI -3.398130299412E-01 2.523216823718E-01 -2.667612661999E-01
SI 4.845473584983E-01 4.494704126935E-01 -7.826425536626E-02
SI -6.221849585549E-02 3.603437021889E-01 -3.953923230887E-01
SI -1.708143150051E-01 -1.053852537872E-01 3.941928207156E-01
SI 1.669296910827E-01 -1.743504213190E-01 3.797239656787E-01
P 4.865706675719E-01 -4.056918527500E-01 -4.386729896877E-01
P -4.596926734501E-01 2.789490979938E-01 1.567260768535E-01
CA -4.914158864363E-01 -2.026425755662E-01 3.405137234380E-01
CA 1.291953205612E-01 4.372885698634E-01 -9.520597857741E-02
CA 2.128523379533E-01 -1.905968380770E-01 6.411100696068E-02
CA -3.707794653968E-01 -6.847148942173E-02 -3.499394090316E-01
CA 3.173974680817E-01 3.366710142738E-01 -3.396210812218E-01
CA 3.091345695580E-01 -4.936760069855E-01 2.755655380869E-01
CA 3.155163483905E-01 -2.417043046435E-01 -2.643492262152E-01
4) GULP input of the MM (constant V) Hench bioglass 45S5, in case of the constant P calculation, substitute the keyword conv with the keyword conp
opti conv prop distance
title
bioglass
end
cell
10.1000000000 10.1000000000 10.1000000000 90.000000 90.000000 90.000000
frac
O core 0.801364500000 0.982289150000 0.542257700000
O core 0.008023700000 0.875241250000 0.408132350000
O core 0.234937850000 0.861346550000 0.517697350000
O core 0.313511400000 0.580027800000 0.592552600000
O core 0.922698500000 0.783066550000 0.130825450000
O core 0.895887600000 0.406762450000 0.455393900000
O core 0.099219900000 0.604783850000 0.067516500000
O core 0.538735100000 0.483085450000 0.533353350000
O core 0.655861550000 0.256562700000 0.235524950000
O core 0.979255800000 0.418015200000 0.726704950000
O core 0.207931250000 0.240221750000 0.808507550000
O core 0.933070600000 0.906259700000 0.829936700000
O core 0.818390400000 0.978179450000 0.274860650000
O core 0.182588100000 0.343453500000 0.433573350000
O core 0.524644700000 0.311652250000 0.036400200000
O core 0.762909450000 0.782088050000 0.366154700000
O core 0.656350800000 0.367231050000 0.843831400000
O core 0.348052450000 0.954499750000 0.704395150000
O core 0.448153000000 0.007045200000 0.458622950000
O core 0.620439850000 0.792460150000 0.863694950000
O core 0.597836500000 0.576994450000 0.998336550000
O core 0.185425750000 0.060079900000 0.994716100000
O core 0.909390900000 0.654883050000 0.909978000000
O core 0.863890650000 0.519556500000 0.130238350000
O core 0.419972200000 0.637661450000 0.357837450000
O core 0.128085650000 0.659286300000 0.354412700000
O core 0.912424250000 0.716626400000 0.648620650000
O core 0.402359200000 0.283471450000 0.241004550000
O core 0.540105000000 0.191786000000 0.695392950000
O core 0.126226500000 0.299812400000 0.041781950000
O core 0.814574250000 0.990802100000 0.027006600000
O core 0.510162900000 0.078280000000 0.142371750000
O core 0.513391950000 0.729444750000 0.583452550000
O core 0.231708800000 0.866434750000 0.260672400000
O core 0.053621800000 0.158517000000 0.329950200000
O core 0.238460450000 0.114484500000 0.532766250000
O core 0.666625050000 0.804397850000 0.116637200000
O core 0.973286950000 0.148536300000 0.900290850000
O core 0.772694450000 0.286211250000 0.644217400000
O core 0.741186750000 0.112136100000 0.813204350000
O core 0.411067850000 0.761441700000 0.030431350000
O core 0.005675300000 0.210475350000 0.575037450000
O core 0.122410350000 0.726117850000 0.810855950000
O core 0.406566750000 0.472126250000 0.852735750000
Na core 0.814965650000 0.198146250000 0.399521550000
Na core 0.247169100000 0.103036050000 0.206072100000
Na core 0.049903500000 0.984441850000 0.638444250000
Na core 0.688739150000 0.509869350000 0.286700500000
Na core 0.559381450000 0.229751800000 0.446196000000
Na core 0.085031650000 0.571906250000 0.564567500000
Na core 0.412339900000 0.092663950000 0.868783150000
Na core 0.895496200000 0.191883850000 0.167812750000
Na core 0.908901650000 0.630714100000 0.391497850000
Na core 0.710266150000 0.616917250000 0.674942300000
Na core 0.026321650000 0.393944100000 0.252453000000
Na core 0.864379900000 0.399619400000 0.921720000000
Si core 0.967220250000 0.745002900000 0.788644000000
Si core 0.130238350000 0.188948350000 0.933266300000
Si core 0.584528900000 0.735120050000 0.002348400000
Si core 0.122312500000 0.205876400000 0.455491750000
Si core 0.324862000000 0.984833250000 0.557620150000
Si core 0.796178450000 0.886298300000 0.149319100000
Si core 0.865260550000 0.036302350000 0.886396150000
Si core 0.950977150000 0.637955000000 0.070060600000
Si core 0.673865950000 0.238754000000 0.755668550000
Si core 0.539909300000 0.432203450000 0.938941600000
Si core 0.915555450000 0.338561000000 0.608600000000
Si core 0.852148650000 0.904400550000 0.413122700000
Si core 0.152352450000 0.810268850000 0.378092400000
P core 0.436998100000 0.609774200000 0.516718850000
P core 0.527775900000 0.227403400000 0.165072950000
Ca core 0.467723000000 0.857823950000 0.266249850000
Ca core 0.157440650000 0.474768200000 0.869076700000
Ca core 0.183370900000 0.827784000000 0.036693750000
Ca core 0.605664500000 0.941290000000 0.665255150000
Ca core 0.338267450000 0.331124400000 0.637563600000
Ca core 0.259008950000 0.490815600000 0.239536800000
Ca core 0.367622450000 0.726607100000 0.784436450000
space
1
species 5
Si core 2.400000
P core 3.000000
O core -1.200000
Ca core 1.200000
Na core 0.600000
morse
O core Na core .23363000E-01 1.7639 3.00631 0.0000 0.000 5.500
morse
O core Ca core .30211000E-01 2.2413 2.92324 0.0000 0.000 5.500
morse
O core Si core .34055400 2.0067 2.10000 0.0000 0.000 5.500
morse
O core P core .83132600 2.5858 1.80079 0.0000 0.000 5.500
morse
O core O core .42395000E-01 1.3793 3.61870 0.0000 0.000 5.500
lennard 12 6
O core O core 100.00000 0.0000000 0.000 5.000
lennard 12 6
O core Si core 1.0000000 0.0000000 0.000 5.000
lennard 12 6
O core Ca core 5.0000000 0.0000000 0.000 5.000
lennard 12 6
O core Na core 5.0000000 0.0000000 0.000 5.000
lennard 12 6
O core P core 1.0000000 0.0000000 0.000 5.000
cutd 3.0
dump hench5_opti_conv5.5.res
output xtl hench5_opti_conv5.5_.xtl
5) CRYSTAL input of the Hench bioglass 45S5
Henh Si13Ca7Na12P2O44 dens=2.7 g/cm3
CRYSTAL
0 0 0
1
9.41693623 10.23748789 10.34220117 88.715102 91.747106 86.015359
78
8 -2.133067085917E-01 -3.944059490382E-03 -4.954441893540E-01
8 3.291019871621E-03 -1.001291088537E-01 3.727317580487E-01
8 2.264825631147E-01 -1.228925393722E-01 -4.731933622500E-01
8 3.315393431085E-01 -4.204608035563E-01 -4.041399410440E-01
8 -5.477701677617E-02 -2.155124322651E-01 1.115695093236E-01
8 -1.351270179914E-01 4.576879298130E-01 4.912666618157E-01
8 1.424397861851E-01 -4.172318006899E-01 8.656212574543E-02
8 -4.134100003628E-01 4.992738725847E-01 -3.592685711268E-01
8 -3.050359308236E-01 3.125343460397E-01 1.433967902126E-01
8 6.738329337804E-02 4.119778076115E-01 -3.088383228109E-01
8 2.351531944587E-01 2.232141168403E-01 -1.487082166001E-01
8 -1.659666863229E-01 -1.328466112752E-01 -1.945790688431E-01
8 -2.309847409940E-01 -4.253510000786E-02 2.468923504366E-01
8 2.104306710304E-01 3.820954298446E-01 4.427461843184E-01
8 4.406583977100E-01 3.887683264236E-01 6.886078159481E-02
8 -2.426213094950E-01 -2.441653011419E-01 3.975415901112E-01
8 -4.114600071784E-01 3.297617955598E-01 -1.404089590562E-01
8 3.932865922849E-01 -2.788487395401E-02 -2.975772750354E-01
8 4.741559625777E-01 -1.868780371819E-02 4.578811123090E-01
8 4.188789367371E-01 -1.952217728945E-01 -6.430198047783E-02
8 -4.137752960589E-01 -4.276379703895E-01 -4.165631562164E-02
8 1.756081253529E-01 3.601759760341E-02 2.970668664853E-02
8 -7.033227898072E-02 -3.807546781094E-01 -8.999298973855E-02
8 -1.257537404929E-01 -4.660696996532E-01 1.526483261183E-01
8 -4.951996671388E-01 -4.239507871966E-01 4.123550006477E-01
8 1.559752092424E-01 -3.291221601752E-01 3.656412673959E-01
8 -3.274094079772E-02 -2.967183627266E-01 -3.444774414370E-01
8 4.939125299212E-01 3.172163055494E-01 2.944191631814E-01
8 -4.477307144889E-01 2.328218591427E-01 -3.857404016723E-01
8 9.801072332170E-03 2.700535214743E-01 -3.099643527176E-03
8 -1.764422862886E-01 4.365192263731E-03 1.769761650751E-02
8 4.996639400614E-01 1.441807124431E-01 1.187754423586E-01
8 -4.742623255048E-01 -2.635478475172E-01 -4.067462548472E-01
8 2.691082874695E-01 -1.191042348465E-01 2.707564180849E-01
8 1.105417828104E-01 1.978181019403E-01 2.894583647325E-01
8 2.508831255424E-01 1.402108161907E-01 -4.716350337628E-01
8 -3.395860472204E-01 -2.077346604882E-01 7.891109031747E-02
8 -4.125398157589E-03 7.733820759479E-02 -1.758057436249E-01
8 -1.869612957960E-01 3.130668781753E-01 -2.926972560759E-01
8 -2.951835724720E-01 9.740393621532E-02 -2.052639814927E-01
8 4.462171253807E-01 -3.308199190368E-01 1.615766706049E-01
8 -4.622112314234E-03 2.287213686864E-01 -4.776551715288E-01
8 1.195811267162E-01 -2.121896252754E-01 -1.417030444534E-01
8 3.437404875736E-01 4.939846912988E-01 -1.596714018583E-01
11 -3.949789314856E-01 1.354649798801E-01 4.101014739487E-01
11 3.018472928686E-01 9.159775326633E-02 2.151009492728E-01
11 1.317222056917E-02 1.929336581174E-02 -4.037295910655E-01
11 -3.423967632224E-01 -4.716724046693E-01 2.236388166534E-01
11 -3.538218034201E-01 3.818215597879E-01 4.689102051156E-01
11 1.070673898693E-01 -4.326655337095E-01 -4.529577728616E-01
11 4.024273945641E-01 5.555437374608E-02 -8.452766585720E-02
11 6.413665358810E-03 5.323905093999E-02 1.835543658308E-01
11 -6.874683138311E-02 -3.935210991651E-01 3.504448188121E-01
11 -2.292793193296E-01 -3.717828262601E-01 -4.104268870990E-01
11 -6.750433050941E-02 3.211550455363E-01 1.957094496367E-01
11 -2.000545802769E-01 4.004901857459E-01 -4.137819786054E-02
14 -2.864861175347E-02 -2.570535720017E-01 -1.976747268853E-01
14 1.120304408998E-01 1.541955057013E-01 -6.932241703623E-02
14 -4.793519671757E-01 -2.895989648197E-01 2.834782964872E-02
14 1.410940191293E-01 2.431282997096E-01 4.334790780132E-01
14 3.412804989216E-01 -2.028975271118E-03 -4.470608336666E-01
14 -2.069626365129E-01 -1.213822549236E-01 1.121231287065E-01
14 -1.517291758895E-01 1.682947848094E-02 -1.381649734105E-01
14 -2.724841098037E-02 -3.763214435892E-01 7.118353875073E-02
14 -3.398168554239E-01 2.523368385319E-01 -2.667578861289E-01
14 4.845769048117E-01 4.494717069696E-01 -7.828091770717E-02
14 -6.220331889592E-02 3.603414377606E-01 -3.953893869468E-01
14 -1.708046797060E-01 -1.053694881321E-01 3.941879892514E-01
14 1.669502712333E-01 -1.743626772495E-01 3.797277028613E-01
15 4.865767150080E-01 -4.056950763517E-01 -4.386743514455E-01
15 -4.597200812272E-01 2.789542101120E-01 1.567722513733E-01
220 -4.914122732528E-01 -2.026365330642E-01 3.405104887798E-01
220 1.291825730676E-01 4.372872366540E-01 -9.520973289721E-02
220 2.128502867353E-01 -1.905997078436E-01 6.411616894255E-02
220 -3.707842710856E-01 -6.846289444810E-02 -3.499491479942E-01
220 3.173889985346E-01 3.366695817369E-01 -3.396225261856E-01
220 3.091252811392E-01 -4.936693915292E-01 2.755617744839E-01
220 3.155079102082E-01 -2.417134780025E-01 -2.643606093234E-01
OPTGCOOR
BFGS
FRACTIOO
RENOSAED
FULLOPTG
MAXOPTC
1000
ENDOPT
ENDG
14 5
2 0 6 2.0 1.0
2 1 6 8.0 1.0
2 1 2 0.0 1.0
0 1 1 0.0 1.0
0.13 1. 1.
0 3 1 0. 1.
0.5 1.
11 4
0 0 8 2. 1.
56700. 0.000225
8060. 0.00191
1704. 0.01105
443.6 0.05006
133.1 0.1691
45.8 0.3658
17.75 0.3998
7.38 0.1494
0 1 5 8. 1.
119.0 -0.00673 0.00803
25.33 -0.0798 0.0639
7.80 -0.0793 0.2074
3.00 0.3056 0.3398
1.289 0.5639 0.3726
0 1 1 0. 1.
0.578 1. 1.
0 1 1 0. 1.
0.323 1. 1.
220 2
HAYWSC
0 1 3 8. 1.
5.3568 -1.4687 -0.0794
1.71 -1.8752 0.2902
1.0 3.4301 0.1427
0 1 1 0. 1.
0.500 1.0 1.0
8 4
0 0 6 2. 1.
5484.6717 0.0018
825.2349 0.0140
188.0470 0.0684
52.9645 0.2327
16.8976 0.4702
5.7996 0.3585
0 1 3 6. 1.
15.5396 -0.1108 0.0709
3.5999 -0.1480 0.3398
1.0138 1.1308 0.7272
0 1 1 2. 1.
0.2742 1. 1.
0 3 1 0. 1.
0.538 1.
15 5
0 0 8 2. 1.
202703. 0.0001
22413.1 0.0013
4625.08 0.0068
1312.41 0.0275
425.149 0.0951
146.409 0.2667
51.8363 0.4781
18.5913 0.2971
0 1 5 8. 1.
339.375 0.00089 0.00287
94.9248 -0.03549 0.02778
23.125 -0.153 0.172
6.9753 0.355 0.4215
2.275 0.9102 0.4109
0 1 2 0. 1.
1.219 -0.3715 0.09158
0.48105 1.271 0.9349
0 1 1 0. 1.
0.135 1. 1.
0 3 1 0. 1.
0.74583 1.
1 3
0 0 3 1. 1.00
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573262D+00
0 0 1 0. 1.00
0.1612777588D+00 0.1000000000D+01
0 2 1 0. 1.
1.1 1.
99 0
ENDBS
DFT
LGRID
B3LYP
ENDDFT
SCFDIR
TOLINTEG
6 6 6 6 14
ENDM
2 0 2
LEVSHIFT
6 1
FMIXING
30
MAXCYCLE
100
END
1