PcDNIW+, trac"l|M[3-l/B?Kg.O~gqx{5&)wpV}]Ju NV:*5Fn3d ѥ:mcKQԶr awU}$nB-e \p˰3J' ON6@<_Lk+Wxܖ8Jς8Y T1G!YwWC:ZBc6R{aGH(R^hZdnob          $!"#      %&'()*bmysCCCCCNCOOCOOCCCCCCCCNOOCCHHHHHHHHHHHHHHHHHHghca PYTp+ilyCiloSd%nRZp" TNIp/"(q1Tpq^jlzA^`qz7C ?hTvAs2y:]Up)_):1xx }/ys ;]pQ  $:w :}Ds }7}ʡlg<}MCiGit t |7o!  K qxj Jg#nfl qH Eosj Inck!uyw"xux#B xkw$uQw% قjhL& %[pPcl' %\pV`l(j )([[pD`l*(XpclGSMcYPiDNIWGSMcGSMpTXETMessage# CBALMessageSMApIAMtAtoms j&\CBALAtomsMessageMessages23b[Dv >pm ZG4!p ] J 7 $ s  ` M:'vcP=*yfS@-|iVC0l YF3 !o!! "\"""I###6$$$#%r%%&_&&&L'''9(((&)u))*b**+O+++<,,,)-x--.e../R///?000,1{112h223U333B444/5~556k66 7X777E8882999:n:: ;[;;;H<<<5===">q>>?^???K@@@8AAA%BtBBCaCCCNDDD;EEE(FwFFGdGGHQHHH>III+JzJJKgKKLTLLLAMMM.N}NNOjOOPWPPPDQQQ1RRRSmSS TZTTTGUUU4VVV!WpWWX]XXXJYYY7ZZZ$[s[[\`\\\M]]]:^^^'_v__`c``aPaaa=bbb*cyccdfddeSeee@fff-g|gghihhiViii&jXjjjj kRkkkk3lll%mtmmnannnNooo;ppp-q|qqrirrsVsssHttt5uuu"vqvvwcwwxPxxx=yyy*zyzz{k{{ |X|||E}}}7~~~$s`M?݂,{ʃh ZG4҇!uĈbO<ߋ.}̌jWI6Ԑ#r_Q>ܔ+zɕl YF3֙%tÚaN@ޝ-|˞i[H5Ӣ"qţcP=ۦ/~ͧk XE7ի$s¬`R?ݯ,{ʰm̱jWD6Ե#r_L>ܹ+zɺg YF3Ѿ tÿaN;-|iVH5"q^P=*yk XE2$s`M?,{hZG4!pbO<.}jWD6#r_Q>+zl YF3%taN@-|iVH5"qs`M:,{hUG4!p]O<)xjWD1#r _   L   >   + z   g  YF3 oaN;-|iVC5"qO8j2d,{h U   B!!!/"~""#k## $X$$$E%%%2&&&'n'' ([(((H)))5***"+q++,^,,,K---8...%/t//0a000N111;222(3w334d445Q555>666+7z778g889T999A:::.;};;<j<<=W===D>>>1???@m@@ AZAAAGBBB4CCCD6DhDDDD0EbEEEFdFYGGG&H:Warning: Arbitrary dihedral chosen for C(3)-C(4)-C(7)-O(8) Adding lone pairs to O(8) Adding lone pairs to O(11)  /Pi System: 18 19 20 15 17 16 22 21 23 /Pi System: 9 7 4 5 6 1 2 10 12 3Warning: Some parameters are guessed (Quality = 1). 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  Stretch: 38.2335  Bend: 14.5728  Stretch-Bend: 0.4251  Torsion: 5.9224  Non-1,4 VDW: 282.0386  1,4 VDW: 26.4160   Charge/Charge: 0.0000  Charge/Dipole: 9.2489 Total: 376.8572  7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. ! !7Warning: the Pi SCF computation has failed to converge.!" "7Warning: the Pi SCF computation has failed to converge."# #7Warning: the Pi SCF computation has failed to converge.#$ $7Warning: the Pi SCF computation has failed to converge.$% %7Warning: the Pi SCF computation has failed to converge.%& &7Warning: the Pi SCF computation has failed to converge.&' '7Warning: the Pi SCF computation has failed to converge.'( (7Warning: the Pi SCF computation has failed to converge.() )7Warning: the Pi SCF computation has failed to converge.)* *7Warning: the Pi SCF computation has failed to converge.*+ +7Warning: the Pi SCF computation has failed to converge.+, ,7Warning: the Pi SCF computation has failed to converge.,- -7Warning: the Pi SCF computation has failed to converge.-. .7Warning: the Pi SCF computation has failed to converge../ /7Warning: the Pi SCF computation has failed to converge./0 07Warning: the Pi SCF computation has failed to converge.01 17Warning: the Pi SCF computation has failed to converge.12 27Warning: the Pi SCF computation has failed to converge.23 37Warning: the Pi SCF computation has failed to converge.34 47Warning: the Pi SCF computation has failed to converge.45 57Warning: the Pi SCF computation has failed to converge.56 67Warning: the Pi SCF computation has failed to converge.67 77Warning: the Pi SCF computation has failed to converge.78 87Warning: the Pi SCF computation has failed to converge.89 97Warning: the Pi SCF computation has failed to converge.9: :7Warning: the Pi SCF computation has failed to converge.:; ;7Warning: the Pi SCF computation has failed to converge.;< <7Warning: the Pi SCF computation has failed to converge.<= =7Warning: the Pi SCF computation has failed to converge.=> >7Warning: the Pi SCF computation has failed to converge.>? ?7Warning: the Pi SCF computation has failed to converge.?@ @7Warning: the Pi SCF computation has failed to converge.@A A7Warning: the Pi SCF computation has failed to converge.AB B7Warning: the Pi SCF computation has failed to converge.BC C7Warning: the Pi SCF computation has failed to converge.CD D7Warning: the Pi SCF computation has failed to converge.DE E7Warning: the Pi SCF computation has failed to converge.EF F7Warning: the Pi SCF computation has failed to converge.FG G7Warning: the Pi SCF computation has failed to converge.GH H7Warning: the Pi SCF computation has failed to converge.HI I7Warning: the Pi SCF computation has failed to converge.IJ J7Warning: the Pi SCF computation has failed to converge.JK K7Warning: the Pi SCF computation has failed to converge.KL L7Warning: the Pi SCF computation has failed to converge.LM M7Warning: the Pi SCF computation has failed to converge.MN N7Warning: the Pi SCF computation has failed to converge.NO O7Warning: the Pi SCF computation has failed to converge.OP P7Warning: the Pi SCF computation has failed to converge.PQ Q7Warning: the Pi SCF computation has failed to converge.QR R7Warning: the Pi SCF computation has failed to converge.RS S7Warning: the Pi SCF computation has failed to converge.ST T7Warning: the Pi SCF computation has failed to converge.TU U7Warning: the Pi SCF computation has failed to converge.UV V7Warning: the Pi SCF computation has failed to converge.VW W7Warning: the Pi SCF computation has failed to converge.WX X7Warning: the Pi SCF computation has failed to converge.XY Y7Warning: the Pi SCF computation has failed to converge.YZ Z7Warning: the Pi SCF computation has failed to converge.Z[ [7Warning: the Pi SCF computation has failed to converge.[\ \7Warning: the Pi SCF computation has failed to converge.\] ]7Warning: the Pi SCF computation has failed to converge.]^ ^7Warning: the Pi SCF computation has failed to converge.^_ _7Warning: the Pi SCF computation has failed to converge._` `7Warning: the Pi SCF computation has failed to converge.`a a7Warning: the Pi SCF computation has failed to converge.ab b7Warning: the Pi SCF computation has failed to converge.bc c7Warning: the Pi SCF computation has failed to converge.cd d7Warning: the Pi SCF computation has failed to converge.de e7Warning: the Pi SCF computation has failed to converge.ef f7Warning: the Pi SCF computation has failed to converge.fg g7Warning: the Pi SCF computation has failed to converge.gh h7Warning: the Pi SCF computation has failed to converge.hi i7Warning: the Pi SCF computation has failed to converge.ij j7Warning: the Pi SCF computation has failed to converge.jk k7Warning: the Pi SCF computation has failed to converge.kl l7Warning: the Pi SCF computation has failed to converge.lm m7Warning: the Pi SCF computation has failed to converge.mn n7Warning: the Pi SCF computation has failed to converge.no o7Warning: the Pi SCF computation has failed to converge.op p7Warning: the Pi SCF computation has failed to converge.pq q7Warning: the Pi SCF computation has failed to converge.qr r7Warning: the Pi SCF computation has failed to converge.rs s7Warning: the Pi SCF computation has failed to converge.st t7Warning: the Pi SCF computation has failed to converge.tu u7Warning: the Pi SCF computation has failed to converge.uv v7Warning: the Pi SCF computation has failed to converge.vw w7Warning: the Pi SCF computation has failed to converge.wx x7Warning: the Pi SCF computation has failed to converge.xy y7Warning: the Pi SCF computation has failed to converge.yz z7Warning: the Pi SCF computation has failed to converge.z{ {7Warning: the Pi SCF computation has failed to converge.{| |7Warning: the Pi SCF computation has failed to converge.|} }7Warning: the Pi SCF computation has failed to converge.}~ ~7Warning: the Pi SCF computation has failed to converge.~ 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge. ! !7Warning: the Pi SCF computation has failed to converge.!" "7Warning: the Pi SCF computation has failed to converge."# #7Warning: the Pi SCF computation has failed to converge.#$ $7Warning: the Pi SCF computation has failed to converge.$% %7Warning: the Pi SCF computation has failed to converge.%& &7Warning: the Pi SCF computation has failed to converge.&' '7Warning: the Pi SCF computation has failed to converge.'( (7Warning: the Pi SCF computation has failed to converge.() )7Warning: the Pi SCF computation has failed to converge.)* *7Warning: the Pi SCF computation has failed to converge.*+ +7Warning: the Pi SCF computation has failed to converge.+, ,7Warning: the Pi SCF computation has failed to converge.,- -7Warning: the Pi SCF computation has failed to converge.-. .7Warning: the Pi SCF computation has failed to converge../ /7Warning: the Pi SCF computation has failed to converge./0 07Warning: the Pi SCF computation has failed to converge.01 17Warning: the Pi SCF computation has failed to converge.12 27Warning: the Pi SCF computation has failed to converge.23 37Warning: the Pi SCF computation has failed to converge.34 47Warning: the Pi SCF computation has failed to converge.45 57Warning: the Pi SCF computation has failed to converge.56 67Warning: the Pi SCF computation has failed to converge.67 77Warning: the Pi SCF computation has failed to converge.78 87Warning: the Pi SCF computation has failed to converge.89 97Warning: the Pi SCF computation has failed to converge.9: :7Warning: the Pi SCF computation has failed to converge.:; ;7Warning: the Pi SCF computation has failed to converge.;< <7Warning: the Pi SCF computation has failed to converge.<= =7Warning: the Pi SCF computation has failed to converge.=> >7Warning: the Pi SCF computation has failed to converge.>? ?7Warning: the Pi SCF computation has failed to converge.?@ @7Warning: the Pi SCF computation has failed to converge.@A A7Warning: the Pi SCF computation has failed to converge.AB B7Warning: the Pi SCF computation has failed to converge.BC C7Warning: the Pi SCF computation has failed to converge.CD D7Warning: the Pi SCF computation has failed to converge.DE E7Warning: the Pi SCF computation has failed to converge.EF F7Warning: the Pi SCF computation has failed to converge.FG G7Warning: the Pi SCF computation has failed to converge.GH H7Warning: the Pi SCF computation has failed to converge.HI I7Warning: the Pi SCF computation has failed to converge.IJ J7Warning: the Pi SCF computation has failed to converge.JK K7Warning: the Pi SCF computation has failed to converge.KL L7Warning: the Pi SCF computation has failed to converge.LM M7Warning: the Pi SCF computation has failed to converge.MN N7Warning: the Pi SCF computation has failed to converge.NO O7Warning: the Pi SCF computation has failed to converge.OP P7Warning: the Pi SCF computation has failed to converge.PQ Q7Warning: the Pi SCF computation has failed to converge.QR R7Warning: the Pi SCF computation has failed to converge.RS S7Warning: the Pi SCF computation has failed to converge.ST T7Warning: the Pi SCF computation has failed to converge.TU U7Warning: the Pi SCF computation has failed to converge.UV V7Warning: the Pi SCF computation has failed to converge.VW W7Warning: the Pi SCF computation has failed to converge.WX X7Warning: the Pi SCF computation has failed to converge.XY Y7Warning: the Pi SCF computation has failed to converge.YZ Z7Warning: the Pi SCF computation has failed to converge.Z[ [7Warning: the Pi SCF computation has failed to converge.[\ \ Stretch: 2.0724\] ] Bend: 9.4975]^ ^ Stretch-Bend: 0.1600^_ _ Torsion: 8.2785_` ` Non-1,4 VDW: -3.0705`a a 1,4 VDW: 13.4117ab b Charge/Charge: 0.0000bc c Charge/Dipole: 2.6506cd d Dipole/Dipole: 4.1040de eTotal: 37.1043ef f3Warning: Some parameters are guessed (Quality = 1).fg g7Warning: the Pi SCF computation has failed to converge.gh h7Warning: the Pi SCF computation has failed to converge.hi i< Time Total Energy Potential Energy Temperatureij j7Warning: the Pi SCF computation has failed to converge.jk k7Warning: the Pi SCF computation has failed to converge.kl l7Warning: the Pi SCF computation has failed to converge.lm m7Warning: the Pi SCF computation has failed to converge.mn n7Warning: the Pi SCF computation has failed to converge.no o7Warning: the Pi SCF computation has failed to converge.op p7Warning: the Pi SCF computation has failed to converge.pq q7Warning: the Pi SCF computation has failed to converge.qr r7Warning: the Pi SCF computation has failed to converge.rs s7Warning: the Pi SCF computation has failed to converge.st t< 0.010 37.434 0.194 37.207 0.085 1.62 0.80tu u7Warning: the Pi SCF computation has failed to converge.uv v7Warning: the Pi SCF computation has failed to converge.vw w7Warning: the Pi SCF computation has failed to converge.wx x7Warning: the Pi SCF computation has failed to converge.xy y7Warning: the Pi SCF computation has failed to converge.yz z7Warning: the Pi SCF computation has failed to converge.z{ {7Warning: the Pi SCF computation has failed to converge.{| |7Warning: the Pi SCF computation has failed to converge.|} }7Warning: the Pi SCF computation has failed to converge.}~ ~7Warning: the Pi SCF computation has failed to converge.~ < 0.020 37.499 0.089 36.832 0.180 4.76 0.71 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.030 37.821 0.170 36.681 0.064 8.14 0.96 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.040 37.751 0.091 36.050 0.175 12.14 0.74 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.050 38.363 0.252 36.073 0.141 16.34 1.02 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.060 38.537 0.062 35.621 0.151 20.81 0.97 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.070 39.172 0.236 35.839 0.167 23.79 0.82 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.080 39.229 0.076 35.344 0.206 27.73 1.09 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.090 39.540 0.139 34.961 0.111 32.69 1.14 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.100 39.646 0.024 34.295 0.196 38.19 1.51 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.110 39.835 0.057 33.873 0.244 42.56 1.44 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.120 39.716 0.101 33.273 0.098 45.99 1.30 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.130 40.178 0.055 33.180 0.207 49.95 1.32 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.140 40.105 0.109 32.488 0.081 54.37 1.29 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.  < 0.150 40.460 0.065 32.056 0.321 59.99 1.96 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.160 40.261 0.055 31.028 0.222 65.90 1.90 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge. ! !7Warning: the Pi SCF computation has failed to converge.!" "7Warning: the Pi SCF computation has failed to converge."# #7Warning: the Pi SCF computation has failed to converge.#$ $< 0.170 40.432 0.087 30.293 0.404 72.37 2.29$% %7Warning: the Pi SCF computation has failed to converge.%& &7Warning: the Pi SCF computation has failed to converge.&' '7Warning: the Pi SCF computation has failed to converge.'( (7Warning: the Pi SCF computation has failed to converge.() )7Warning: the Pi SCF computation has failed to converge.)* *7Warning: the Pi SCF computation has failed to converge.*+ +7Warning: the Pi SCF computation has failed to converge.+, ,7Warning: the Pi SCF computation has failed to converge.,- -7Warning: the Pi SCF computation has failed to converge.-. .7Warning: the Pi SCF computation has failed to converge../ /< 0.180 40.428 0.178 29.264 0.163 79.68 2.27/0 07Warning: the Pi SCF computation has failed to converge.01 17Warning: the Pi SCF computation has failed to converge.12 27Warning: the Pi SCF computation has failed to converge.23 37Warning: the Pi SCF computation has failed to converge.34 47Warning: the Pi SCF computation has failed to converge.45 57Warning: the Pi SCF computation has failed to converge.56 67Warning: the Pi SCF computation has failed to converge.67 77Warning: the Pi SCF computation has failed to converge.78 87Warning: the Pi SCF computation has failed to converge.89 97Warning: the Pi SCF computation has failed to converge.9: :< 0.190 41.162 0.143 28.861 0.260 87.80 2.79:; ;7Warning: the Pi SCF computation has failed to converge.;< <7Warning: the Pi SCF computation has failed to converge.<= =7Warning: the Pi SCF computation has failed to converge.=> >7Warning: the Pi SCF computation has failed to converge.>? ?7Warning: the Pi SCF computation has failed to converge.?@ @7Warning: the Pi SCF computation has failed to converge.@A A7Warning: the Pi SCF computation has failed to converge.AB B7Warning: the Pi SCF computation has failed to converge.BC C7Warning: the Pi SCF computation has failed to converge.CD D7Warning: the Pi SCF computation has failed to converge.DE E< 0.200 41.691 0.245 28.513 0.130 94.06 2.51EF FGTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0286FG G7Warning: the Pi SCF computation has failed to converge.GH H7Warning: the Pi SCF computation has failed to converge.HI I7Warning: the Pi SCF computation has failed to converge.IJ J7Warning: the Pi SCF computation has failed to converge.JK K7Warning: the Pi SCF computation has failed to converge.KL L7Warning: the Pi SCF computation has failed to converge.LM M7Warning: the Pi SCF computation has failed to converge.MN N7Warning: the Pi SCF computation has failed to converge.NO O7Warning: the Pi SCF computation has failed to converge.OP P7Warning: the Pi SCF computation has failed to converge.PQ Q< 0.210 42.505 0.154 28.467 0.115 100.20 1.87QR R7Warning: the Pi SCF computation has failed to converge.RS S7Warning: the Pi SCF computation has failed to converge.ST T7Warning: the Pi SCF computation has failed to converge.TU U7Warning: the Pi SCF computation has failed to converge.UV V7Warning: the Pi SCF computation has failed to converge.VW W7Warning: the Pi SCF computation has failed to converge.WX X7Warning: the Pi SCF computation has failed to converge.XY Y7Warning: the Pi SCF computation has failed to converge.YZ Z7Warning: the Pi SCF computation has failed to converge.Z[ [7Warning: the Pi SCF computation has failed to converge.[\ \< 0.220 43.124 0.254 28.662 0.189 103.23 1.00\] ]7Warning: the Pi SCF computation has failed to converge.]^ ^7Warning: the Pi SCF computation has failed to converge.^_ _7Warning: the Pi SCF computation has failed to converge._` `7Warning: the Pi SCF computation has failed to converge.`a a7Warning: the Pi SCF computation has failed to converge.ab b7Warning: the Pi SCF computation has failed to converge.bc c7Warning: the Pi SCF computation has failed to converge.cd d7Warning: the Pi SCF computation has failed to converge.de e7Warning: the Pi SCF computation has failed to converge.ef f7Warning: the Pi SCF computation has failed to converge.fg g< 0.230 43.889 0.140 29.176 0.139 105.02 1.26gh h7Warning: the Pi SCF computation has failed to converge.hi i7Warning: the Pi SCF computation has failed to converge.ij j7Warning: the Pi SCF computation has failed to converge.jk k7Warning: the Pi SCF computation has failed to converge.kl l7Warning: the Pi SCF computation has failed to converge.lm m7Warning: the Pi SCF computation has failed to converge.mn n7Warning: the Pi SCF computation has failed to converge.no o7Warning: the Pi SCF computation has failed to converge.op p7Warning: the Pi SCF computation has failed to converge.pq q7Warning: the Pi SCF computation has failed to converge.qr r< 0.240 44.370 0.189 29.085 0.118 109.10 2.06rs s7Warning: the Pi SCF computation has failed to converge.st t7Warning: the Pi SCF computation has failed to converge.tu u7Warning: the Pi SCF computation has failed to converge.uv v7Warning: the Pi SCF computation has failed to converge.vw w7Warning: the Pi SCF computation has failed to converge.wx x7Warning: the Pi SCF computation has failed to converge.xy y7Warning: the Pi SCF computation has failed to converge.yz z7Warning: the Pi SCF computation has failed to converge.z{ {7Warning: the Pi SCF computation has failed to converge.{| |7Warning: the Pi SCF computation has failed to converge.|} }< 0.250 44.912 0.081 28.951 0.223 113.93 2.14}~ ~7Warning: the Pi SCF computation has failed to converge.~ 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.260 45.141 0.100 28.406 0.159 119.45 1.67 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.270 45.630 0.146 28.357 0.072 123.29 1.39 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.280 46.113 0.157 28.168 0.157 128.09 1.98 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.290 46.718 0.186 28.171 0.143 132.38 2.22 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.300 47.200 0.114 28.487 0.159 133.57 0.92 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.310 47.550 0.068 28.916 0.273 133.01 1.68 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.320 47.807 0.130 29.765 0.219 128.79 0.68 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.330 48.060 0.028 30.545 0.232 125.02 1.79 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.340 48.337 0.282 31.342 0.263 121.31 1.03 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.350 49.022 0.069 31.900 0.188 122.21 1.26 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.360 49.093 0.289 31.391 0.302 126.36 1.13 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.370 49.778 0.132 31.503 0.239 130.44 1.21 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   < 0.380 49.539 0.165 31.144 0.170 131.30 0.77   7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.390 49.898 0.116 31.566 0.214 130.85 1.16 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge. ! !7Warning: the Pi SCF computation has failed to converge.!" "< 0.400 49.935 0.202 31.958 0.432 128.32 1.85"# #GTranslational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0341#$ $7Warning: the Pi SCF computation has failed to converge.$% %7Warning: the Pi SCF computation has failed to converge.%& &7Warning: the Pi SCF computation has failed to converge.&' '7Warning: the Pi SCF computation has failed to converge.'( (7Warning: the Pi SCF computation has failed to converge.() )7Warning: the Pi SCF computation has failed to converge.)* *7Warning: the Pi SCF computation has failed to converge.*+ +7Warning: the Pi SCF computation has failed to converge.+, ,7Warning: the Pi SCF computation has failed to converge.,- -7Warning: the Pi SCF computation has failed to converge.-. .< 0.410 50.181 0.084 32.516 0.163 126.09 1.50./ /7Warning: the Pi SCF computation has failed to converge./0 07Warning: the Pi SCF computation has failed to converge.01 17Warning: the Pi SCF computation has failed to converge.12 27Warning: the Pi SCF computation has failed to converge.23 37Warning: the Pi SCF computation has failed to converge.34 47Warning: the Pi SCF computation has failed to converge.45 57Warning: the Pi SCF computation has failed to converge.56 67Warning: the Pi SCF computation has failed to converge.67 77Warning: the Pi SCF computation has failed to converge.78 87Warning: the Pi SCF computation has failed to converge.89 9< 0.420 50.600 0.294 33.606 0.512 121.30 1.699: :7Warning: the Pi SCF computation has failed to converge.:; ;7Warning: the Pi SCF computation has failed to converge.;< <7Warning: the Pi SCF computation has failed to converge.<= =7Warning: the Pi SCF computation has failed to converge.=> >7Warning: the Pi SCF computation has failed to converge.>? ?7Warning: the Pi SCF computation has failed to converge.?@ @7Warning: the Pi SCF computation has failed to converge.@A A7Warning: the Pi SCF computation has failed to converge.AB B7Warning: the Pi SCF computation has failed to converge.BC C7Warning: the Pi SCF computation has failed to converge.CD D< 0.430 50.778 0.118 34.451 0.166 116.54 1.95DE E7Warning: the Pi SCF computation has failed to converge.EF F7Warning: the Pi SCF computation has failed to converge.FG G7Warning: the Pi SCF computation has failed to converge.GH H7Warning: the Pi SCF computation has failed to converge.HI I7Warning: the Pi SCF computation has failed to converge.IJ J7Warning: the Pi SCF computation has failed to converge.JK K7Warning: the Pi SCF computation has failed to converge.KL L7Warning: the Pi SCF computation has failed to converge.LM M7Warning: the Pi SCF computation has failed to converge.MN N7Warning: the Pi SCF computation has failed to converge.NO O< 0.440 51.460 0.422 35.614 0.601 113.10 1.71OP P7Warning: the Pi SCF computation has failed to converge.PQ Q7Warning: the Pi SCF computation has failed to converge.QR R7Warning: the Pi SCF computation has failed to converge.RS S7Warning: the Pi SCF computation has failed to converge.ST T7Warning: the Pi SCF computation has failed to converge.TU U7Warning: the Pi SCF computation has failed to converge.UV V7Warning: the Pi SCF computation has failed to converge.VW W7Warning: the Pi SCF computation has failed to converge.WX X7Warning: the Pi SCF computation has failed to converge.XY Y7Warning: the Pi SCF computation has failed to converge.YZ Z< 0.450 51.759 0.176 36.323 0.277 110.18 2.33Z[ [7Warning: the Pi SCF computation has failed to converge.[\ \7Warning: the Pi SCF computation has failed to converge.\] ]7Warning: the Pi SCF computation has failed to converge.]^ ^7Warning: the Pi SCF computation has failed to converge.^_ _7Warning: the Pi SCF computation has failed to converge._` `7Warning: the Pi SCF computation has failed to converge.`a a7Warning: the Pi SCF computation has failed to converge.ab b7Warning: the Pi SCF computation has failed to converge.bc c7Warning: the Pi SCF computation has failed to converge.cd d7Warning: the Pi SCF computation has failed to converge.de e< 0.460 52.071 0.292 36.812 0.358 108.92 1.01ef f7Warning: the Pi SCF computation has failed to converge.fg g7Warning: the Pi SCF computation has failed to converge.gh h7Warning: the Pi SCF computation has failed to converge.hi i7Warning: the Pi SCF computation has failed to converge.ij j7Warning: the Pi SCF computation has failed to converge.jk k7Warning: the Pi SCF computation has failed to converge.kl l7Warning: the Pi SCF computation has failed to converge.lm m7Warning: the Pi SCF computation has failed to converge.mn n7Warning: the Pi SCF computation has failed to converge.no o7Warning: the Pi SCF computation has failed to converge.op p< 0.470 51.934 0.211 36.826 0.342 107.84 2.50pq q7Warning: the Pi SCF computation has failed to converge.qr r7Warning: the Pi SCF computation has failed to converge.rs s7Warning: the Pi SCF computation has failed to converge.st t7Warning: the Pi SCF computation has failed to converge.tu u7Warning: the Pi SCF computation has failed to converge.uv v7Warning: the Pi SCF computation has failed to converge.vw w7Warning: the Pi SCF computation has failed to converge.wx x7Warning: the Pi SCF computation has failed to converge.xy y7Warning: the Pi SCF computation has failed to converge.yz z7Warning: the Pi SCF computation has failed to converge.z{ {< 0.480 52.356 0.289 37.660 0.386 104.90 1.93{| |7Warning: the Pi SCF computation has failed to converge.|} }7Warning: the Pi SCF computation has failed to converge.}~ ~7Warning: the Pi SCF computation has failed to converge.~ 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.490 52.432 0.125 38.084 0.224 102.42 1.80 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. < 0.500 53.033 0.190 38.891 0.490 100.94 2.57 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. (Dynamics terminated because (1131307884) 3Warning: Some parameters are guessed (Quality = 1). 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  Stretch: 3.4589  Bend: 13.7717  Stretch-Bend: 0.1101  Torsion: 11.2148  Non-1,4 VDW: -1.7319  1,4 VDW: 12.6894  Charge/Charge: 0.0000  Charge/Dipole: -4.4919  Dipole/Dipole: 4.2794 Total: 39.3007 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.   7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge. 7Warning: the Pi SCF computation has failed to converge.  7Warning: the Pi SCF computation has failed to converge. ! !7Warning: the Pi SCF computation has failed to converge.!" " Stretch: 1.9079"# # Bend: 10.2923#$ $ Stretch-Bend: -0.0221$% % Torsion: 8.7162%& & Non-1,4 VDW: -4.0040&' ' 1,4 VDW: 13.5775'( ( Charge/Charge: 0.0000() ) Charge/Dipole: -3.7902)* * Dipole/Dipole: 4.3407*+ +Total: 31.0183+, ,)Removing lone pairs for MOPAC computation,- -EIteration 1 Heat of Formation: -1.895323 Gradient Norm: 367.653180-. .Warning from MOPAC: TRUST RADIUS NOW TOO LOW; OPTIMIZATION TERMINATING. GEOMETRY MAY NOT BE COMPLETELY OPTIMIZED. TO CONTINUE, ADD 'LET DDMIN=0.0' TO THE KEYWORD LINE. ./ /FIteration 111 Heat of Formation: -96.677578 Gradient Norm: 0.053333/0 0'Heat of Formation: -96.677578 kcal/mole01 1Gradient Norm: 0.053333 12 2%d,1*dnbpDNIWdnbtDNIWVTMpDNIWllunGSMc