Potential 270 NPARAM ( bond length in Angstrom, angles are in radian, Energy in cm-1 ) 1 1.0859734714 re 0 0 0 0 0 0 0 0 0 1 2 1.88000000 a0 0 0 0 0 0 0 0 0 0 0 3 0.00000000000000E+00 f000000000 0 0 0 0 0 0 0 0 0 9 4 0.00000000000000E+00 f100000000 1 0 0 0 0 0 0 0 0 0 5 0.13385280735678E+05 f000000200 0 0 0 0 0 0 2 0 0 8 6 0.14551568562889E+05 f000020000 0 0 0 0 2 0 0 0 0 8 7 0.28226330097022E+04 f000100100 0 0 0 1 0 0 1 0 0 8 8 0.36834486095182E+03 f011000000 0 1 1 0 0 0 0 0 0 8 9 0.38448443733015E+05 f020000000 0 2 0 0 0 0 0 0 0 8 10 0.19302885470093E+05 f000000111 0 0 0 0 0 0 1 1 1 7 11 -0.76424273654516E+04 f000001200 0 0 0 0 0 1 2 0 0 7 12 0.69973491095296E+03 f000030000 0 0 0 0 3 0 0 0 0 7 13 -0.12124963810480E+04 f001010100 0 0 1 0 1 0 1 0 0 6 14 -0.13610622669915E+04 f100000110 1 0 0 0 0 0 1 1 0 6 15 -0.15380688669933E+04 f100000200 1 0 0 0 0 0 2 0 0 7 16 -0.16594564400353E+04 f100020000 1 0 0 0 2 0 0 0 0 7 17 0.17648053440040E+04 f110000001 1 1 0 0 0 0 0 0 1 6 18 -0.25847696634016E+04 f110010000 1 1 0 0 1 0 0 0 0 6 19 -0.13254284258689E+03 f110100000 1 1 0 1 0 0 0 0 0 6 20 -0.18944777556599E+04 f200000010 2 0 0 0 0 0 0 1 0 7 21 0.37587598607545E+03 f210000000 2 1 0 0 0 0 0 0 0 7 22 -0.37542501665384E+03 f300000000 3 0 0 0 0 0 0 0 0 7 23 0.82037817766353E+04 f000000022 0 0 0 0 0 0 0 2 2 6 24 0.68187116587841E+03 f000000040 0 0 0 0 0 0 0 4 0 6 25 0.38678246549265E+04 f000011200 0 0 0 0 1 1 2 0 0 5 26 0.33793117718466E+04 f000020200 0 0 0 0 2 0 2 0 0 6 27 0.31346950491291E+03 f000040000 0 0 0 0 4 0 0 0 0 6 28 0.37272704304147E+04 f002200000 0 0 2 2 0 0 0 0 0 6 29 0.50379229916938E+03 f003000010 0 0 3 0 0 0 0 1 0 6 30 0.36867081123120E+04 f040000000 0 4 0 0 0 0 0 0 0 6 31 -0.80604504441146E+04 f100000111 1 0 0 0 0 0 1 1 1 5 32 -0.30030592127368E+02 f100000210 1 0 0 0 0 0 2 1 0 4 33 -0.89238196514351E+03 f100000300 1 0 0 0 0 0 3 0 0 5 34 0.58314538038190E+03 f100001200 1 0 0 0 0 1 2 0 0 4 35 -0.14773227344086E+04 f100010110 1 0 0 0 1 0 1 1 0 3 36 -0.41260655714303E+03 f100011100 1 0 0 0 1 1 1 0 0 3 37 -0.94696763851063E+03 f100020100 1 0 0 0 2 0 1 0 0 4 38 -0.13097617933865E+03 f100030000 1 0 0 0 3 0 0 0 0 5 39 0.15921522586065E+04 f100100020 1 0 0 1 0 0 0 2 0 4 40 -0.21310047925962E+04 f100100101 1 0 0 1 0 0 1 0 1 3 41 0.13288489840643E+02 f100100200 1 0 0 1 0 0 2 0 0 4 42 0.86816423762371E+03 f100102000 1 0 0 1 0 2 0 0 0 4 43 -0.43687443162496E+02 f101011000 1 0 1 0 1 1 0 0 0 3 44 -0.25860529107462E+04 f110010001 1 1 0 0 1 0 0 0 1 3 45 -0.52392079129029E+03 f111000100 1 1 1 0 0 0 1 0 0 3 46 -0.67719620435962E+03 f111100000 1 1 1 1 0 0 0 0 0 3 47 0.10018874591385E+04 f120000001 1 2 0 0 0 0 0 0 1 4 48 -0.42883035196282E+01 f120000100 1 2 0 0 0 0 1 0 0 4 49 -0.17743334356535E+04 f120010000 1 2 0 0 1 0 0 0 0 4 50 -0.22587752823694E+04 f121000000 1 2 1 0 0 0 0 0 0 4 51 -0.12392920791673E+03 f130000000 1 3 0 0 0 0 0 0 0 5 52 0.26606406439076E+04 f200000110 2 0 0 0 0 0 1 1 0 4 53 -0.16203508347276E+04 f200000200 2 0 0 0 0 0 2 0 0 5 54 -0.20542184054960E+04 f200002000 2 0 0 0 0 2 0 0 0 5 55 0.16553570186064E+04 f200010001 2 0 0 0 1 0 0 0 1 4 56 0.14539191881941E+05 f000000311 0 0 0 0 0 0 3 1 1 2 57 0.11609161896496E+03 f000001400 0 0 0 0 0 1 4 0 0 3 58 -0.16691300716275E+04 f000003200 0 0 0 0 0 3 2 0 0 4 59 -0.30462167558353E+03 f000010220 0 0 0 0 1 0 2 2 0 3 60 0.15028157271628E+05 f000020111 0 0 0 0 2 0 1 1 1 2 61 0.20649478666882E+04 f000030200 0 0 0 0 3 0 2 0 0 3 62 0.21626412446106E+02 f000050000 0 0 0 0 5 0 0 0 0 5 63 0.51975358775420E+02 f010010210 0 1 0 0 1 0 2 1 0 3 64 -0.90580208762314E+03 f010011101 0 1 0 0 1 1 1 0 1 2 65 -0.71207829734322E+03 f010011200 0 1 0 0 1 1 2 0 0 2 66 -0.28533632197484E+04 f010020110 0 1 0 0 2 0 1 1 0 2 67 -0.12602670380355E+03 f010020200 0 1 0 0 2 0 2 0 0 2 68 0.10331114568251E+03 f010021100 0 1 0 0 2 1 1 0 0 2 69 -0.21096164551459E+03 f010030001 0 1 0 0 3 0 0 0 1 3 70 0.73997865965861E+02 f010040000 0 1 0 0 4 0 0 0 0 4 71 0.12829325796692E+05 f010100111 0 1 0 1 0 0 1 1 1 1 72 0.52409761688537E+04 f010100120 0 1 0 1 0 0 1 2 0 2 73 -0.14932695676102E+04 f010100300 0 1 0 1 0 0 3 0 0 3 75 -0.94408641534297E+03 f010110011 0 1 0 1 1 0 0 1 1 1 76 -0.17282116815991E+04 f010110020 0 1 0 1 1 0 0 2 0 2 77 0.13964935777321E+04 f010110200 0 1 0 1 1 0 2 0 0 2 78 0.72490105749652E+04 f010111100 0 1 0 1 1 1 1 0 0 1 79 0.62086135972049E+03 f010112000 0 1 0 1 1 2 0 0 0 2 80 0.23789872600516E+04 f010120100 0 1 0 1 2 0 1 0 0 2 81 0.11814844158219E+04 f010121000 0 1 0 1 2 1 0 0 0 2 82 0.99598372687364E+04 f010200011 0 1 0 2 0 0 0 1 1 2 83 -0.19198415744036E+04 f010200020 0 1 0 2 0 0 0 2 0 3 84 0.34622709709510E+04 f010200110 0 1 0 2 0 0 1 1 0 2 85 0.58756358087068E+04 f010200200 0 1 0 2 0 0 2 0 0 3 86 0.62166178485532E+04 f010201010 0 1 0 2 0 1 0 1 0 2 87 -0.21028642835578E+04 f010202000 0 1 0 2 0 2 0 0 0 3 88 -0.56115005619372E+04 f010210010 0 1 0 2 1 0 0 1 0 2 89 0.30139502889740E+04 f011100110 0 1 1 1 0 0 1 1 0 1 90 -0.13494297502872E+04 f011100200 0 1 1 1 0 0 2 0 0 2 91 0.42813670140059E+04 f011120000 0 1 1 1 2 0 0 0 0 2 92 0.65358112428965E+03 f012011000 0 1 2 0 1 1 0 0 0 2 93 -0.44868076210547E+04 f012100100 0 1 2 1 0 0 1 0 0 2 94 -0.12645655309006E+04 f012101000 0 1 2 1 0 1 0 0 0 2 95 -0.76898876218621E+03 f012200000 0 1 2 2 0 0 0 0 0 3 96 -0.67646640118929E+04 f013000010 0 1 3 0 0 0 0 1 0 3 97 -0.16910337548800E+04 f013000100 0 1 3 0 0 0 1 0 0 3 98 -0.10985512072638E+04 f013001000 0 1 3 0 0 1 0 0 0 3 99 0.25650126577864E+04 f013100000 0 1 3 1 0 0 0 0 0 3 100 0.29767459852904E+04 f014000000 0 1 4 0 0 0 0 0 0 4 101 -0.27303957637310E+05 f020000111 0 2 0 0 0 0 1 1 1 2 102 -0.10909484160012E+04 f020000210 0 2 0 0 0 0 2 1 0 3 103 -0.56132682711106E+03 f020000300 0 2 0 0 0 0 3 0 0 3 104 -0.83929311436501E+04 f020010110 0 2 0 0 1 0 1 1 0 2 105 -0.60247096845553E+03 f020010200 0 2 0 0 1 0 2 0 0 3 106 -0.30726332490395E+04 f020011100 0 2 0 0 1 1 1 0 0 2 107 -0.14623369638781E+04 f020020001 0 2 0 0 2 0 0 0 1 2 108 0.50639694485628E+03 f020030000 0 2 0 0 3 0 0 0 0 4 109 -0.48870517951070E+04 f021001010 0 2 1 0 0 1 0 1 0 2 110 -0.17208662389631E+04 f022000010 0 2 2 0 0 0 0 1 0 3 111 0.49640072199974E+04 f022001000 0 2 2 0 0 1 0 0 0 3 113 -0.95917579549801E+03 f030000200 0 3 0 0 0 0 2 0 0 4 114 -0.35183060284734E+04 f030001100 0 3 0 0 0 1 1 0 0 3 115 0.16070168286666E+04 f030020000 0 3 0 0 2 0 0 0 0 4 116 -0.33155786980529E+04 f032000000 0 3 2 0 0 0 0 0 0 4 117 0.22349959867335E+04 f040000100 0 4 0 0 0 0 1 0 0 4 118 -0.75651080413479E+03 f050000000 0 5 0 0 0 0 0 0 0 5 119 -0.17037696599759E+04 f100000211 1 0 0 0 0 0 2 1 1 2 120 -0.30190497717602E+04 f100000220 1 0 0 0 0 0 2 2 0 3 121 0.12947220982062E+04 f100000310 1 0 0 0 0 0 3 1 0 3 122 -0.15419338498543E+03 f100000400 1 0 0 0 0 0 4 0 0 4 123 0.14773975041754E+04 f100001210 1 0 0 0 0 1 2 1 0 2 124 0.53679949426981E+03 f100001300 1 0 0 0 0 1 3 0 0 3 125 -0.27778331498637E+04 f110101100 1 1 0 1 0 1 1 0 0 1 126 -0.37300989934497E+04 f210100010 2 1 0 1 0 0 0 1 0 2 127 -0.31682570050396E+04 f211100000 2 1 1 1 0 0 0 0 0 2 128 0.98374351758303E+04 f000000024 0 0 0 0 0 0 0 2 4 4 129 -0.25825465061293E+02 f000000060 0 0 0 0 0 0 0 6 0 4 131 0.97220921835445E+04 f000002220 0 0 0 0 0 2 2 2 0 2 132 -0.11487325278207E+02 f000006000 0 0 0 0 0 6 0 0 0 4 133 -0.12073663361554E+05 f000010131 0 0 0 0 1 0 1 3 1 1 134 0.42340857256563E+04 f000011202 0 0 0 0 1 1 2 0 2 1 135 0.70915271797648E+03 f000011400 0 0 0 0 1 1 4 0 0 2 136 0.10458492509367E+05 f000012111 0 0 0 0 1 2 1 1 1 1 137 0.13074224625013E+04 f000020400 0 0 0 0 2 0 4 0 0 2 138 0.11387116244304E+04 f000022200 0 0 0 0 2 2 2 0 0 2 139 0.24672604495757E+04 f000031200 0 0 0 0 3 1 2 0 0 2 140 0.12884546158883E+04 f000040020 0 0 0 0 4 0 0 2 0 3 141 0.11553384258068E+02 f000060000 0 0 0 0 6 0 0 0 0 4 142 -0.25350108186918E+04 f000100032 0 0 0 1 0 0 0 3 2 3 143 0.47502762401768E+05 f000100212 0 0 0 1 0 0 2 1 2 2 144 0.52424639462294E+04 f000100311 0 0 0 1 0 0 3 1 1 2 145 -0.93768509074056E+04 f000100410 0 0 0 1 0 0 4 1 0 3 146 -0.48170855076653E+03 f000100500 0 0 0 1 0 0 5 0 0 3 147 -0.76914835177218E+03 f000101130 0 0 0 1 0 1 1 3 0 1 148 -0.40800739449933E+05 f000110112 0 0 0 1 1 0 1 1 2 1 149 0.26063739346789E+03 f000110400 0 0 0 1 1 0 4 0 0 3 151 -0.58620930472023E+03 f001010220 0 0 1 0 1 0 2 2 0 1 152 -0.33077570862896E+04 f001010310 0 0 1 0 1 0 3 1 0 2 153 -0.61744603648304E+04 f001011102 0 0 1 0 1 1 1 0 2 1 154 0.14574736339310E+04 f001013100 0 0 1 0 1 3 1 0 0 2 155 -0.13606086368484E+04 f002020110 0 0 2 0 2 0 1 1 0 1 156 0.34388669957549E+03 f002040000 0 0 2 0 4 0 0 0 0 3 157 0.14740970269899E+04 f002100030 0 0 2 1 0 0 0 3 0 2 158 -0.53946005135333E+05 f002100102 0 0 2 1 0 0 1 0 2 1 159 -0.17986704743217E+06 f002100111 0 0 2 1 0 0 1 1 1 1 160 0.60595685073299E+05 f002100120 0 0 2 1 0 0 1 2 0 1 161 -0.11660810257831E+05 f002100201 0 0 2 1 0 0 2 0 1 1 162 0.20657734171656E+05 f002200002 0 0 2 2 0 0 0 0 2 2 163 0.14103450977438E+05 f002200020 0 0 2 2 0 0 0 2 0 2 164 0.10547609940699E+05 f003000021 0 0 3 0 0 0 0 2 1 3 165 0.44095351374076E+04 f003000030 0 0 3 0 0 0 0 3 0 4 166 0.21936237554980E+06 f003000111 0 0 3 0 0 0 1 1 1 3 167 0.43638613874985E+04 f003001020 0 0 3 0 0 1 0 2 0 3 168 -0.27280011484513E+04 f004001100 0 0 4 0 0 1 1 0 0 3 169 0.10427902110459E+05 f010011021 0 1 0 0 1 1 0 2 1 1 170 0.15146899264433E+04 f010011030 0 1 0 0 1 1 0 3 0 2 171 -0.10233026177934E+04 f010012020 0 1 0 0 1 2 0 2 0 1 172 0.37664223668323E+04 f010012101 0 1 0 0 1 2 1 0 1 1 173 -0.11934345630493E+05 f010100202 0 1 0 1 0 0 2 0 2 1 174 0.57636330239752E+04 f011011200 0 1 1 0 1 1 2 0 0 1 175 -0.85806252469417E+04 f011020200 0 1 1 0 2 0 2 0 0 1 176 -0.13146169471164E+04 f012001200 0 1 2 0 0 1 2 0 0 1 177 -0.13315352119612E+04 f015000000 0 1 5 0 0 0 0 0 0 4 178 -0.19741821680286E+05 f020111001 0 2 0 1 1 1 0 0 1 1 179 0.92424346798146E+04 f020111010 0 2 0 1 1 1 0 1 0 1 180 -0.10817409847133E+05 f021100002 0 2 1 1 0 0 0 0 2 1 181 0.27342651091081E+05 f021100011 0 2 1 1 0 0 0 1 1 1 182 0.24851279224641E+05 f100002111 1 0 0 0 0 2 1 1 1 1 183 0.76649745410284E+04 f100002210 1 0 0 0 0 2 2 1 0 2 184 -0.52814999823959E+02 f100002300 1 0 0 0 0 2 3 0 0 2 185 0.12553549432748E+04 f100003101 1 0 0 0 0 3 1 0 1 2 186 0.37789957819282E+03 f100003200 1 0 0 0 0 3 2 0 0 3 187 0.46171412475595E+03 f100004100 1 0 0 0 0 4 1 0 0 4 188 0.15255699520238E+02 f100031100 1 0 0 0 3 1 1 0 0 3 189 -0.47939802498113E+02 f100050000 1 0 0 0 5 0 0 0 0 4 191 -0.41724194742571E+04 f100111101 1 0 0 1 1 1 1 0 1 1 192 -0.36243207908389E+04 f100120101 1 0 0 1 2 0 1 0 1 1 193 -0.68743572983761E+04 f100131000 1 0 0 1 3 1 0 0 0 2 194 0.62226738559757E+04 f100200030 1 0 0 2 0 0 0 3 0 3 196 -0.17617562513642E+04 f100202001 1 0 0 2 0 2 0 0 1 1 198 0.42577067270950E+04 f100210020 1 0 0 2 1 0 0 2 0 1 199 0.37017779020418E+05 f100210110 1 0 0 2 1 0 1 1 0 1 200 -0.28240255545999E+03 f100220010 1 0 0 2 2 0 0 1 0 1 201 -0.17493691251849E+04 f100230000 1 0 0 2 3 0 0 0 0 2 202 0.18797510531979E+04 f100300002 1 0 0 3 0 0 0 0 2 3 203 0.19720349537190E+05 f100300011 1 0 0 3 0 0 0 1 1 2 204 0.29617028300305E+04 f100300020 1 0 0 3 0 0 0 2 0 3 206 0.80807842072498E+03 f100301001 1 0 0 3 0 1 0 0 1 2 207 0.20640982570838E+04 f100310001 1 0 0 3 1 0 0 0 1 2 209 -0.56158991544347E+04 f100320000 1 0 0 3 2 0 0 0 0 3 210 0.37968970914692E+05 f100400010 1 0 0 4 0 0 0 1 0 4 212 -0.14129765767563E+05 f100401000 1 0 0 4 0 1 0 0 0 4 213 -0.14636555486149E+03 f101000004 1 0 1 0 0 0 0 0 4 4 214 0.42515982955005E+05 f101000013 1 0 1 0 0 0 0 1 3 3 215 0.14262541947323E+05 f101000022 1 0 1 0 0 0 0 2 2 2 216 -0.11861934081039E+06 f101000211 1 0 1 0 0 0 2 1 1 2 217 0.12275985485082E+03 f101000400 1 0 1 0 0 0 4 0 0 4 218 0.50950592008162E+03 f101003100 1 0 1 0 0 3 1 0 0 3 219 0.18263574656028E+04 f101020200 1 0 1 0 2 0 2 0 0 2 220 0.26740372379287E+04 f101022000 1 0 1 0 2 2 0 0 0 2 221 0.28035520517637E+06 f101100111 1 0 1 1 0 0 1 1 1 1 222 0.37612566998587E+05 f101110110 1 0 1 1 1 0 1 1 0 1 223 -0.79054836764952E+04 f101110200 1 0 1 1 1 0 2 0 0 1 224 -0.15356899625690E+05 f101120100 1 0 1 1 2 0 1 0 0 1 225 -0.34005309787863E+03 f101130000 1 0 1 1 3 0 0 0 0 3 226 0.99311829935301E+03 f101210100 1 0 1 2 1 0 1 0 0 1 227 0.40857442972822E+04 f101220000 1 0 1 2 2 0 0 0 0 2 228 0.19261643753355E+04 f102003000 1 0 2 0 0 3 0 0 0 3 229 -0.49342440634431E+04 f110001201 1 1 0 0 0 1 2 0 1 1 230 -0.11765823514741E+04 f110010003 1 1 0 0 1 0 0 0 3 3 232 0.15233913400810E+05 f110010201 1 1 0 0 1 0 2 0 1 1 233 -0.13268313655618E+05 f110011200 1 1 0 0 1 1 2 0 0 1 235 -0.11768492486611E+04 f110040000 1 1 0 0 4 0 0 0 0 4 236 -0.32959988028502E+04 f110100003 1 1 0 1 0 0 0 0 3 3 237 0.15018888354853E+05 f110100012 1 1 0 1 0 0 0 1 2 1 238 -0.17443074427448E+05 f111011100 1 1 1 0 1 1 1 0 0 1 239 0.18201004837975E+05 f111100200 1 1 1 1 0 0 2 0 0 1 240 0.89985831401922E+04 f111120000 1 1 1 1 2 0 0 0 0 1 241 0.91575618872968E+03 f200000040 2 0 0 0 0 0 0 4 0 4 242 0.10681988117142E+06 f200000211 2 0 0 0 0 0 2 1 1 1 243 0.96272841281900E+03 f200000220 2 0 0 0 0 0 2 2 0 2 244 -0.32506822586308E+05 f200000310 2 0 0 0 0 0 3 1 0 3 246 0.62060402752434E+02 f200001300 2 0 0 0 0 1 3 0 0 3 247 0.81809659645118E+04 f200010210 2 0 0 0 1 0 2 1 0 1 248 0.88137482204702E+04 f200011101 2 0 0 0 1 1 1 0 1 1 249 0.30788266085951E+04 f200011200 2 0 0 0 1 1 2 0 0 1 250 0.80160440529936E+03 f200012100 2 0 0 0 1 2 1 0 0 1 251 -0.22668373185531E+04 f200020200 2 0 0 0 2 0 2 0 0 2 252 -0.19643843703401E+04 f200021100 2 0 0 0 2 1 1 0 0 1 254 -0.88238401228498E+04 f202011000 2 0 2 0 1 1 0 0 0 1 255 0.47682270042680E+04 f210010110 2 1 0 0 1 0 1 1 0 1 256 0.55580240013426E+05 f211000101 2 1 1 0 0 0 1 0 1 1 257 -0.77006699079691E+04 f211000200 2 1 1 0 0 0 2 0 0 1 258 0.26629891547294E+05 f211001100 2 1 1 0 0 1 1 0 0 1 259 0.29194664284959E+05 f211010100 2 1 1 0 1 0 1 0 0 1 260 0.64129528102538E+04 f211011000 2 1 1 0 1 1 0 0 0 1 262 -0.24532791011981E+05 f220000110 2 2 0 0 0 0 1 1 0 1 263 -0.51153006765802E+05 f220010001 2 2 0 0 1 0 0 0 1 1 264 -0.25695199795733E+04 f220020000 2 2 0 0 2 0 0 0 0 2 266 -0.17121743309032E+05 f220100010 2 2 0 1 0 0 0 1 0 1 267 -0.11513036711820E+05 f221010000 2 2 1 0 1 0 0 0 0 1 269 -0.10134332295878E+06 f222000000 2 2 2 0 0 0 0 0 0 2 270 0.69588383936548E+04 f300010110 3 0 0 0 1 0 1 1 0 3 271 0.66361513009810E+04 f300011100 3 0 0 0 1 1 1 0 0 3 272 0.39353320808568E+04 f300020100 3 0 0 0 2 0 1 0 0 3 273 0.18918899946117E+04 f300030000 3 0 0 0 3 0 0 0 0 4 274 -0.16208496108813E+05 f300300000 3 0 0 3 0 0 0 0 0 4 275 0.19084805649190E+05 f301001100 3 0 1 0 0 1 1 0 0 3 276 -0.35597253299974E+05 f301100001 3 0 1 1 0 0 0 0 1 3 278 -0.40590306880204E+05 f301110000 3 0 1 1 1 0 0 0 0 3 279 0.26189170179894E+05 f302000010 3 0 2 0 0 0 0 1 0 4 280 -0.20375874940759E+05 f302000100 3 0 2 0 0 0 1 0 0 3 281 -0.19577487725192E+05 f302001000 3 0 2 0 0 1 0 0 0 3 282 0.25574970381639E+05 f302100000 3 0 2 1 0 0 0 0 0 3 283 0.63676814591348E+03 f311100000 3 1 1 1 0 0 0 0 0 3 284 -0.52625393241785E+04 f400000200 4 0 0 0 0 0 2 0 0 4 285 0.62781803157143E+04 f400020000 4 0 0 0 2 0 0 0 0 4 286 -0.66939889665516E+04 f402000000 4 0 2 0 0 0 0 0 0 4 288 -0.15249525672088E+05 f500000100 5 0 0 0 0 0 1 0 0 4 289 0.43298626467464E+04 f600000000 6 0 0 0 0 0 0 0 0 5 Dipole 297 Ndip ( bond length in Angstrom, angles are in radian, Dipole in Debye ) 1 1.08907000 re 0 0 0 0 0 0 0 0 0 0 2 0.36393852 h000000001 0 0 0 0 0 0 0 0 1 1 3 -0.35881392 h010000000 0 1 0 0 0 0 0 0 0 0 4 0.40631462 h000000110 0 0 0 0 0 0 1 1 0 0 5 0.00715939 f000010100 0 0 0 0 1 0 1 0 0 0 6 -0.45471397 h020000000 0 2 0 0 0 0 0 0 0 0 7 -0.23369320 f100000100 1 0 0 0 0 0 1 0 0 0 8 -0.29733631 h100000100 1 0 0 0 0 0 1 0 0 0 9 -0.24876946 h100010000 1 0 0 0 1 0 0 0 0 0 10 0.24690908 f101000000 1 0 1 0 0 0 0 0 0 0 11 0.23093451 g000000210 0 0 0 0 0 0 2 1 0 0 12 0.15212343 f000000300 0 0 0 0 0 0 3 0 0 0 13 0.06123752 h000010110 0 0 0 0 1 0 1 1 0 0 14 -0.18553066 f000011100 0 0 0 0 1 1 1 0 0 0 15 0.18244810 f000020100 0 0 0 0 2 0 1 0 0 0 16 0.00303032 g000100110 0 0 0 1 0 0 1 1 0 0 17 0.04378186 h000100110 0 0 0 1 0 0 1 1 0 0 18 -0.00462512 f000100200 0 0 0 1 0 0 2 0 0 0 19 -0.19504609 h000100200 0 0 0 1 0 0 2 0 0 0 20 0.03361756 f000101100 0 0 0 1 0 1 1 0 0 0 21 -0.16238731 h000101100 0 0 0 1 0 1 1 0 0 0 22 0.10362917 h000110100 0 0 0 1 1 0 1 0 0 0 23 -0.02489622 f000111000 0 0 0 1 1 1 0 0 0 0 24 -0.27937902 h000210000 0 0 0 2 1 0 0 0 0 0 25 0.23897449 h000300000 0 0 0 3 0 0 0 0 0 0 26 0.45458194 h001100001 0 0 1 1 0 0 0 0 1 1 27 0.04509042 f001100100 0 0 1 1 0 0 1 0 0 0 28 0.27555593 g001100100 0 0 1 1 0 0 1 0 0 0 29 0.61744331 h001110000 0 0 1 1 1 0 0 0 0 0 30 -0.25056831 g001200000 0 0 1 2 0 0 0 0 0 0 31 -0.09146496 h001200000 0 0 1 2 0 0 0 0 0 0 32 -0.07217861 f002000010 0 0 2 0 0 0 0 1 0 0 33 -0.30844304 g002000010 0 0 2 0 0 0 0 1 0 0 34 -0.01724150 g010002000 0 1 0 0 0 2 0 0 0 0 35 0.04677462 h101100000 1 0 1 1 0 0 0 0 0 0 36 1.00244022 h000000112 0 0 0 0 0 0 1 1 2 2 37 0.04185502 h000000130 0 0 0 0 0 0 1 3 0 0 38 0.17374313 f000001120 0 0 0 0 0 1 1 2 0 0 39 0.06701152 h000010201 0 0 0 0 1 0 2 0 1 1 40 0.10771921 f000010300 0 0 0 0 1 0 3 0 0 0 41 -0.01248790 g000011101 0 0 0 0 1 1 1 0 1 1 42 0.01455624 h000020110 0 0 0 0 2 0 1 1 0 0 43 -0.00950079 f000021100 0 0 0 0 2 1 1 0 0 0 44 0.01137271 h000030001 0 0 0 0 3 0 0 0 1 1 45 -0.00257273 f001000300 0 0 1 0 0 0 3 0 0 0 46 0.03588972 g001011100 0 0 1 0 1 1 1 0 0 0 47 -0.04488433 h002001100 0 0 2 0 0 1 1 0 0 0 48 -0.17431712 g020000200 0 2 0 0 0 0 2 0 0 0 49 -0.04351243 h030010000 0 3 0 0 1 0 0 0 0 0 50 0.36946243 f040000000 0 4 0 0 0 0 0 0 0 0 51 -0.01356180 g100000012 1 0 0 0 0 0 0 1 2 2 53 -0.09215083 g100000021 1 0 0 0 0 0 0 2 1 1 54 0.02467175 h100000030 1 0 0 0 0 0 0 3 0 0 55 0.46538236 f100000111 1 0 0 0 0 0 1 1 1 1 56 -0.01530915 g100001002 1 0 0 0 0 1 0 0 2 2 57 -0.08236601 f100001011 1 0 0 0 0 1 0 1 1 1 58 -0.07889086 g100001110 1 0 0 0 0 1 1 1 0 0 59 -0.01999772 g100002100 1 0 0 0 0 2 1 0 0 0 60 0.02777092 h100002100 1 0 0 0 0 2 1 0 0 0 61 -0.10857776 f100010002 1 0 0 0 1 0 0 0 2 2 62 -0.04284398 h100010002 1 0 0 0 1 0 0 0 2 2 63 0.09119610 g100010011 1 0 0 0 1 0 0 1 1 1 64 0.04422026 f100011100 1 0 0 0 1 1 1 0 0 0 65 -0.00957875 h100012000 1 0 0 0 1 2 0 0 0 0 66 -0.04825860 f100020100 1 0 0 0 2 0 1 0 0 0 67 0.01022779 g100021000 1 0 0 0 2 1 0 0 0 0 68 0.23388626 g100111000 1 0 0 1 1 1 0 0 0 0 69 0.09427472 g100201000 1 0 0 2 0 1 0 0 0 0 70 0.04101579 g100300000 1 0 0 3 0 0 0 0 0 0 71 0.01958139 h103000000 1 0 3 0 0 0 0 0 0 0 72 0.26463768 h110000002 1 1 0 0 0 0 0 0 2 2 73 0.23478122 g110000011 1 1 0 0 0 0 0 1 1 1 74 -0.03456193 h110000020 1 1 0 0 0 0 0 2 0 0 75 -0.05763970 g110000101 1 1 0 0 0 0 1 0 1 1 76 -0.04201951 h110000110 1 1 0 0 0 0 1 1 0 0 77 0.05806304 f110001100 1 1 0 0 0 1 1 0 0 0 78 -0.00588807 g110001100 1 1 0 0 0 1 1 0 0 0 79 -0.09462932 h110002000 1 1 0 0 0 2 0 0 0 0 80 -0.46616733 h110010001 1 1 0 0 1 0 0 0 1 1 81 -0.20601983 f110010100 1 1 0 0 1 0 1 0 0 0 82 0.23595772 g110010100 1 1 0 0 1 0 1 0 0 0 83 -0.12294550 g110100010 1 1 0 1 0 0 0 1 0 0 84 -0.02161098 h110110000 1 1 0 1 1 0 0 0 0 0 85 -0.07111336 h111000010 1 1 1 0 0 0 0 1 0 0 86 -0.15570727 f120010000 1 2 0 0 1 0 0 0 0 0 87 -0.09669489 g200000110 2 0 0 0 0 0 1 1 0 0 88 0.12286564 h200000110 2 0 0 0 0 0 1 1 0 0 89 -0.15508213 f200000200 2 0 0 0 0 0 2 0 0 0 90 0.25593491 f200001100 2 0 0 0 0 1 1 0 0 0 91 -0.10502254 g200002000 2 0 0 0 0 2 0 0 0 0 92 0.20514444 h200010010 2 0 0 0 1 0 0 1 0 0 93 -0.01890734 g200011000 2 0 0 0 1 1 0 0 0 0 94 -0.12719183 f200100001 2 0 0 1 0 0 0 0 1 1 95 -0.03762714 g200100001 2 0 0 1 0 0 0 0 1 1 96 0.00704900 h200100001 2 0 0 1 0 0 0 0 1 1 97 0.14545637 g200100010 2 0 0 1 0 0 0 1 0 0 98 -0.03343653 h200100010 2 0 0 1 0 0 0 1 0 0 99 -0.24088336 f202000000 2 0 2 0 0 0 0 0 0 0 100 -0.07726401 f210001000 2 1 0 0 0 1 0 0 0 0 101 -0.03508669 f211000000 2 1 1 0 0 0 0 0 0 0 102 -0.05523400 g211000000 2 1 1 0 0 0 0 0 0 0 103 -0.08850664 g300000001 3 0 0 0 0 0 0 0 1 1 104 -0.34195263 h300000001 3 0 0 0 0 0 0 0 1 1 105 0.54939033 h000000203 0 0 0 0 0 0 2 0 3 3 106 0.84340365 h000000221 0 0 0 0 0 0 2 2 1 1 107 0.05915977 g000000410 0 0 0 0 0 0 4 1 0 0 108 0.01495260 f000000500 0 0 0 0 0 0 5 0 0 0 109 -0.10385410 h000001310 0 0 0 0 0 1 3 1 0 0 110 0.38850262 g000002012 0 0 0 0 0 2 0 1 2 2 111 0.03068609 f000004100 0 0 0 0 0 4 1 0 0 0 112 -0.02906786 g000010103 0 0 0 0 1 0 1 0 3 3 113 -0.04290034 g000010121 0 0 0 0 1 0 1 2 1 1 114 0.20954412 g000011210 0 0 0 0 1 1 2 1 0 0 115 -0.01874265 f000011300 0 0 0 0 1 1 3 0 0 0 116 -0.01603633 f000013100 0 0 0 0 1 3 1 0 0 0 117 0.29203285 g000020210 0 0 0 0 2 0 2 1 0 0 118 0.09109097 f000020300 0 0 0 0 2 0 3 0 0 0 119 0.00351325 g000021101 0 0 0 0 2 1 1 0 1 1 120 0.05132733 f000022100 0 0 0 0 2 2 1 0 0 0 121 -0.01247688 h000030110 0 0 0 0 3 0 1 1 0 0 122 -0.00726021 g000100004 0 0 0 1 0 0 0 0 4 4 123 -0.03064889 g000100310 0 0 0 1 0 0 3 1 0 0 124 0.00449857 f000101030 0 0 0 1 0 1 0 3 0 0 125 0.00687919 f000121010 0 0 0 1 2 1 0 1 0 0 126 0.24451828 h000300110 0 0 0 3 0 0 1 1 0 0 127 0.01291759 g001010300 0 0 1 0 1 0 3 0 0 0 128 -0.08292942 h001020200 0 0 1 0 2 0 2 0 0 0 129 0.00173522 f001030100 0 0 1 0 3 0 1 0 0 0 130 -0.00143404 g001030100 0 0 1 0 3 0 1 0 0 0 131 -0.03569878 h001110200 0 0 1 1 1 0 2 0 0 0 132 0.46488923 g001310000 0 0 1 3 1 0 0 0 0 0 133 -0.30365433 h001310000 0 0 1 3 1 0 0 0 0 0 134 -0.03430081 h002002010 0 0 2 0 0 2 0 1 0 0 135 -0.10540472 h003001100 0 0 3 0 0 1 1 0 0 0 136 -0.13386475 f003002000 0 0 3 0 0 2 0 0 0 0 137 -0.30270132 g010001102 0 1 0 0 0 1 1 0 2 2 138 -0.29419761 g010001111 0 1 0 0 0 1 1 1 1 1 139 -0.02884597 h010011200 0 1 0 0 1 1 2 0 0 0 140 -0.13637059 h010200011 0 1 0 2 0 0 0 1 1 1 141 0.15658229 f010200020 0 1 0 2 0 0 0 2 0 0 142 0.16156959 g010200020 0 1 0 2 0 0 0 2 0 0 143 -0.22845192 h010200020 0 1 0 2 0 0 0 2 0 0 144 -0.09178855 f010200110 0 1 0 2 0 0 1 1 0 0 145 0.34805956 g010200110 0 1 0 2 0 0 1 1 0 0 146 -0.27991303 h010200110 0 1 0 2 0 0 1 1 0 0 147 0.20409016 g010201100 0 1 0 2 0 1 1 0 0 0 148 -0.16139123 g010210010 0 1 0 2 1 0 0 1 0 0 149 -0.11384015 g010211000 0 1 0 2 1 1 0 0 0 0 151 -0.11323121 f010220000 0 1 0 2 2 0 0 0 0 0 152 -0.06247022 f010300001 0 1 0 3 0 0 0 0 1 1 153 -0.13792703 h010300010 0 1 0 3 0 0 0 1 0 0 154 -0.06676143 f010300100 0 1 0 3 0 0 1 0 0 0 155 -0.22018746 h010300100 0 1 0 3 0 0 1 0 0 0 156 -0.41637814 h010400000 0 1 0 4 0 0 0 0 0 0 157 -0.04339328 h011000003 0 1 1 0 0 0 0 0 3 3 158 -0.15470625 g011000012 0 1 1 0 0 0 0 1 2 2 159 -0.05014415 f011000021 0 1 1 0 0 0 0 2 1 1 160 0.08146727 g011000030 0 1 1 0 0 0 0 3 0 0 161 0.12141347 g011000111 0 1 1 0 0 0 1 1 1 1 163 -0.22535504 f011000201 0 1 1 0 0 0 2 0 1 1 165 -0.01299403 h011000300 0 1 1 0 0 0 3 0 0 0 166 0.05366302 g011001002 0 1 1 0 0 1 0 0 2 2 167 -0.18733908 h011001011 0 1 1 0 0 1 0 1 1 1 168 0.02301116 f011010110 0 1 1 0 1 0 1 1 0 0 169 -0.12784335 f011011100 0 1 1 0 1 1 1 0 0 0 170 0.14530936 h011011100 0 1 1 0 1 1 1 0 0 0 171 -0.03346598 g011201000 0 1 1 2 0 1 0 0 0 0 172 0.28783002 h012100001 0 1 2 1 0 0 0 0 1 1 173 -0.14888579 h012100010 0 1 2 1 0 0 0 1 0 0 174 -0.24489358 g012101000 0 1 2 1 0 1 0 0 0 0 175 0.11858759 f013100000 0 1 3 1 0 0 0 0 0 0 176 0.07233555 h013100000 0 1 3 1 0 0 0 0 0 0 177 -0.01170918 f020000012 0 2 0 0 0 0 0 1 2 2 178 0.07684054 g020000012 0 2 0 0 0 0 0 1 2 2 179 0.16813753 h020000012 0 2 0 0 0 0 0 1 2 2 180 -0.30149718 g020001011 0 2 0 0 0 1 0 1 1 1 181 0.04252107 h020010020 0 2 0 0 1 0 0 2 0 0 182 0.18570995 f020010101 0 2 0 0 1 0 1 0 1 1 183 0.13984206 f020100011 0 2 0 1 0 0 0 1 1 1 184 -0.11201887 g020101001 0 2 0 1 0 1 0 0 1 1 185 0.05070292 g030000020 0 3 0 0 0 0 0 2 0 0 186 0.02133504 h030000020 0 3 0 0 0 0 0 2 0 0 187 -0.26728318 g030000110 0 3 0 0 0 0 1 1 0 0 188 -0.08400306 h030010100 0 3 0 0 1 0 1 0 0 0 189 0.22920700 f100000022 1 0 0 0 0 0 0 2 2 2 190 0.20557960 h100000022 1 0 0 0 0 0 0 2 2 2 191 -0.18230968 g100000031 1 0 0 0 0 0 0 3 1 1 193 0.00404904 g100000103 1 0 0 0 0 0 1 0 3 3 194 0.24686876 f100000211 1 0 0 0 0 0 2 1 1 1 195 0.04963839 h100000211 1 0 0 0 0 0 2 1 1 1 196 0.01532842 h100001021 1 0 0 0 0 1 0 2 1 1 197 0.23789340 f100001210 1 0 0 0 0 1 2 1 0 0 198 0.04804015 g100002020 1 0 0 0 0 2 0 2 0 0 199 -0.00145519 g100002101 1 0 0 0 0 2 1 0 1 1 200 -0.06641402 h100002101 1 0 0 0 0 2 1 0 1 1 201 -0.02152181 f100003100 1 0 0 0 0 3 1 0 0 0 202 -0.01260493 h100003100 1 0 0 0 0 3 1 0 0 0 203 0.01329033 g100004000 1 0 0 0 0 4 0 0 0 0 204 -0.00139130 h100010003 1 0 0 0 1 0 0 0 3 3 205 -0.20851450 g100010021 1 0 0 0 1 0 0 2 1 1 206 0.09266836 f100010102 1 0 0 0 1 0 1 0 2 2 207 0.02962092 g100010102 1 0 0 0 1 0 1 0 2 2 208 0.04254283 g100011002 1 0 0 0 1 1 0 0 2 2 210 0.00494186 g100011110 1 0 0 0 1 1 1 1 0 0 211 -0.02270454 f100011200 1 0 0 0 1 1 2 0 0 0 212 0.03948820 h100012100 1 0 0 0 1 2 1 0 0 0 213 0.01886687 h100020011 1 0 0 0 2 0 0 1 1 1 214 0.01093837 g100031000 1 0 0 0 3 1 0 0 0 0 215 0.02004425 g100040000 1 0 0 0 4 0 0 0 0 0 216 0.25923749 g100102010 1 0 0 1 0 2 0 1 0 0 217 0.17671688 g100111010 1 0 0 1 1 1 0 1 0 0 218 0.21892935 f100120100 1 0 0 1 2 0 1 0 0 0 219 -0.02424864 g100130000 1 0 0 1 3 0 0 0 0 0 220 0.02565146 g100200020 1 0 0 2 0 0 0 2 0 0 221 -0.18069030 h100200020 1 0 0 2 0 0 0 2 0 0 222 -0.09479092 g101002010 1 0 1 0 0 2 0 1 0 0 223 -0.03841967 h101002010 1 0 1 0 0 2 0 1 0 0 224 -0.01019768 f101003000 1 0 1 0 0 3 0 0 0 0 225 -0.10585437 h101010110 1 0 1 0 1 0 1 1 0 0 226 0.13883909 f101010200 1 0 1 0 1 0 2 0 0 0 227 0.12651784 g101011001 1 0 1 0 1 1 0 0 1 1 228 0.25475270 h101100011 1 0 1 1 0 0 0 1 1 1 229 -0.07179412 g101100020 1 0 1 1 0 0 0 2 0 0 230 0.04023080 h101120000 1 0 1 1 2 0 0 0 0 0 231 0.09405189 f101200001 1 0 1 2 0 0 0 0 1 1 233 0.26635438 h103000001 1 0 3 0 0 0 0 0 1 1 234 -0.07464905 f110001011 1 1 0 0 0 1 0 1 1 1 235 0.16214658 h110010110 1 1 0 0 1 0 1 1 0 0 236 0.26096074 g110100002 1 1 0 1 0 0 0 0 2 2 237 -0.17087081 h110100110 1 1 0 1 0 0 1 1 0 0 238 -0.29013781 h110101010 1 1 0 1 0 1 0 1 0 0 239 -0.05459733 f111010100 1 1 1 0 1 0 1 0 0 0 240 0.01932404 h111010100 1 1 1 0 1 0 1 0 0 0 241 0.04785038 g111011000 1 1 1 0 1 1 0 0 0 0 243 0.14901420 h120100010 1 2 0 1 0 0 0 1 0 0 244 -0.17083744 g200000030 2 0 0 0 0 0 0 3 0 0 245 0.00657269 h200000030 2 0 0 0 0 0 0 3 0 0 246 0.45818013 h200000111 2 0 0 0 0 0 1 1 1 1 247 0.05325198 f200001002 2 0 0 0 0 1 0 0 2 2 248 0.23159492 f200001200 2 0 0 0 0 1 2 0 0 0 249 -0.05510590 g200003000 2 0 0 0 0 3 0 0 0 0 250 0.03612395 h200010110 2 0 0 0 1 0 1 1 0 0 251 0.02451713 g200011001 2 0 0 0 1 1 0 0 1 1 252 0.04634893 f200011100 2 0 0 0 1 1 1 0 0 0 253 0.15390992 h200011100 2 0 0 0 1 1 1 0 0 0 254 -0.22133730 f200020100 2 0 0 0 2 0 1 0 0 0 255 0.05919389 h200030000 2 0 0 0 3 0 0 0 0 0 256 0.59556042 g200200010 2 0 0 2 0 0 0 1 0 0 257 -0.34813663 f200200100 2 0 0 2 0 0 1 0 0 0 258 -0.30469565 h200200100 2 0 0 2 0 0 1 0 0 0 259 0.64010316 g200201000 2 0 0 2 0 1 0 0 0 0 260 0.27805508 f201001010 2 0 1 0 0 1 0 1 0 0 261 0.20398061 g201001010 2 0 1 0 0 1 0 1 0 0 262 -0.08715097 f201011000 2 0 1 0 1 1 0 0 0 0 263 -0.27777789 h201100001 2 0 1 1 0 0 0 0 1 1 264 -0.13272268 f202100000 2 0 2 1 0 0 0 0 0 0 266 -0.30695140 g210010001 2 1 0 0 1 0 0 0 1 1 267 -0.20414388 h210010001 2 1 0 0 1 0 0 0 1 1 268 0.08828226 f210010010 2 1 0 0 1 0 0 1 0 0 269 0.22675797 h210010100 2 1 0 0 1 0 1 0 0 0 270 -0.27106187 h211010000 2 1 1 0 1 0 0 0 0 0 271 -0.30357779 h211100000 2 1 1 1 0 0 0 0 0 0 272 0.23082987 f300001100 3 0 0 0 0 1 1 0 0 0 273 0.01597982 g300011000 3 0 0 0 1 1 0 0 0 0 274 0.36467108 g300200000 3 0 0 2 0 0 0 0 0 0 275 -0.62077668 h300200000 3 0 0 2 0 0 0 0 0 0 276 0.03375650 f310001000 3 1 0 0 0 1 0 0 0 0 277 -0.30164107 g400000010 4 0 0 0 0 0 0 1 0 0 278 0.05359714 h400000010 4 0 0 0 0 0 0 1 0 0 279 0.64427376 h400010000 4 0 0 0 1 0 0 0 0 0 280 -0.46625696 f401000000 4 0 1 0 0 0 0 0 0 0 281 0.46423833 h500000000 5 0 0 0 0 0 0 0 0 0 282 0.03416145 f000000015 0 0 0 0 0 0 0 1 5 5 283 0.11181706 f000000033 0 0 0 0 0 0 0 3 3 3 292 0.00191963 f000010500 0 0 0 0 1 0 5 0 0 0 307 0.06290486 h000040110 0 0 0 0 4 0 1 1 0 0 308 -0.00385718 h000050001 0 0 0 0 5 0 0 0 1 1 320 0.07742251 g000203010 0 0 0 2 0 3 0 1 0 0 324 -0.36412766 f000410010 0 0 0 4 1 0 0 1 0 0 325 0.20209947 g000411000 0 0 0 4 1 1 0 0 0 0 327 -0.80174196 h000500001 0 0 0 5 0 0 0 0 1 1 329 -0.01389905 f001000050 0 0 1 0 0 0 0 5 0 0 330 0.24673980 f001000203 0 0 1 0 0 0 2 0 3 3 359 0.47030403 g002000022 0 0 2 0 0 0 0 2 2 2 363 0.02894556 h002022000 0 0 2 0 2 2 0 0 0 0 376 -0.04100004 h003030000 0 0 3 0 3 0 0 0 0 0 387 5.11065465 h003300000 0 0 3 3 0 0 0 0 0 0 388 0.39095821 f004000002 0 0 4 0 0 0 0 0 2 2 389 -1.02351394 g005001000 0 0 5 0 0 1 0 0 0 0 417 -0.00026305 h010050000 0 1 0 0 5 0 0 0 0 0 455 -0.52040762 f015000000 0 1 5 0 0 0 0 0 0 0 498 0.05388623 g100000050 1 0 0 0 0 0 0 5 0 0 592 0.02604321 g200000400 2 0 0 0 0 0 4 0 0 0 671 -0.81896422 f400000200 4 0 0 0 0 0 2 0 0 0 679 -0.42903020 h410010000 4 1 0 0 1 0 0 0 0 0 680 5.82424296 h420000000 4 2 0 0 0 0 0 0 0 0 681 -9.88713157 h600000000 6 0 0 0 0 0 0 0 0 0 Geometries