27-Feb-2012 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.27392199999963 AuxInfo=1/0/N:29,30,25,33,26,34,21,37,22,38,7,8,19,20,3,4,1;51,52,47,55,48,56,43,59,44,60,13,14,41,42,5,6,2/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.2/rA:62nP2P2NNNNCCHHHHCCHHHHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HH/rB:;s1;s1;s2;s2;s3;s4s7;s7;s7;s8;s8;s5;s6s13;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;s21;s22;s25;s26;s25;s26;s29;s30;s29;s30;s33;s34;s19s33;s20s34;s37;s38;s5;s6;s41;s42;s43;s44;s43;s44;s47;s48;s47;s48;s51;s52;s51;s52;s55;s56;s41s55;s42s56;s59;s60;/rC:-.0017,1,.0121;.0017,-1,.0121;1.1654,1.3396,-1.2396;1.1625,1.21,1.25;-1.1654,-1.3396,-1.2396;-1.1625,-1.21,1.25;2.5055,1.5547,-.6942;2.5118,.9977,.7289;3.2571,1.0669,-1.3065;2.7267,2.6185,-.666;3.234,1.5215,1.3398;2.7667,-.0559,.7295;-2.5055,-1.5547,-.6942;-2.5118,-.9977,.7289;-3.2571,-1.0669,-1.3065;-2.7267,-2.6185,-.666;-3.234,-1.5215,1.3398;-2.7667,.0559,.7295;.8216,1.9643,-2.4492;.9525,1.9189,2.4541;-.4838,1.8899,-2.9495;1.6629,1.5485,3.5946;-1.2355,1.3428,-2.4136;2.3348,.7103,3.5514;-.8214,2.4962,-4.1447;1.4936,2.2356,4.7859;-1.8342,2.4183,-4.4992;2.0537,1.9327,5.653;.1248,3.1852,-4.8917;.5954,3.2891,4.8708;-.1421,3.6504,-5.8233;.4583,3.8163,5.7977;1.4208,3.2475,-4.4137;-.1248,3.6499,3.7424;2.1782,3.7668,-4.9745;-.8226,4.4676,3.7876;1.7721,2.6481,-3.2112;.0544,2.9801,2.5411;2.7911,2.7179,-2.8857;-.5019,3.2846,1.6742;-.8216,-1.9643,-2.4492;-.9525,-1.9189,2.4541;.4838,-1.8899,-2.9495;-1.6629,-1.5485,3.5946;1.2355,-1.3428,-2.4136;-2.3348,-.7103,3.5514;.8214,-2.4962,-4.1447;-1.4936,-2.2356,4.7859;1.8342,-2.4183,-4.4992;-2.0537,-1.9327,5.653;-.1248,-3.1852,-4.8917;-.5954,-3.2891,4.8708;.1421,-3.6504,-5.8233;-.4583,-3.8163,5.7977;-1.4208,-3.2475,-4.4137;.1248,-3.6499,3.7424;-2.1782,-3.7668,-4.9745;.8226,-4.4676,3.7876;-1.7721,-2.6481,-3.2112;-.0544,-2.9801,2.5411;-2.7911,-2.7179,-2.8857;.5019,-3.2846,1.6742; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-24834.inp -scrdir=/nqs/cpye/ mem=8Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2Ph2_bis_C2_2_PPrelaxedscan.chk #N uhf/6-31+g* FOpt=(ReadFC,z-matrix) geom=modify SCF=(XQC,NoDIIS) gue 1/10=3,18=40,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,22=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,22=1,38=5/2,8 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 Berny optimization. local minimum Step number 5 out of a maximum of 101 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01013 0.02119 0.03689 0.05531 0.07427 0.07553 0.07606 0.08163 0.09656 0.11273 0.11724 0.13740 0.13818 0.13971 0.15082 0.16136 0.16532 0.29496 0.29650 0.30585 0.34873 0.35215 0.35367 0.35713 0.38333 0.38476 0.39859 0.42908 0.44229 0.45041 0.46143 0.46827 0.48472 0.52814 0.53044 0.53702 0.54654 0.56301 0.56319 0.57443 0.58028 0.59044 0.61292 0.61775 0.63987 0.68584 0.72177 0.73363 0.74071 0.77724 0.78104 0.78504 0.78565 0.78590 0.79369 0.79678 0.80020 0.80083 0.80412 0.80482 0.81295 0.82314 0.83512 0.88737 0.89783 0.90374 0.93233 0.94129 0.97165 1.02561 1.04025 1.07495 1.11314 1.13745 1.14308 1.16367 1.27060 1.32261 1.40403 1.57001 2.03495 3.97702 4.02763 4.13111 6.75195 7.02648 8.74496 38.61810 52.99776 53.93574 1000.00000 -5.50597927e-05 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.005612 0.001048 0.018690 0.002493 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.699325e-05 0.1525308 0.0976647 0.0685096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.27392199999963 AuxInfo=1/0/N:29,30,25,33,26,34,21,37,22,38,7,8,19,20,3,4,1;51,52,47,55,48,56,43,59,44,60,13,14,41,42,5,6,2/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.2/rA:62nP2P2NNNNCCHHHHCCHHHHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HH/rB:;s1;s1;s2;s2;s3;s4s7;s7;s7;s8;s8;s5;s6s13;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;s21;s22;s25;s26;s25;s26;s29;s30;s29;s30;s33;s34;s19s33;s20s34;s37;s38;s5;s6;s41;s42;s43;s44;s43;s44;s47;s48;s47;s48;s51;s52;s51;s52;s55;s56;s41s55;s42s56;s59;s60;/rC:-.0045,1,-.1052;.0045,-1,-.1052;-1.1485,1.3442,1.175;-1.189,1.1851,-1.3294;1.1485,-1.3442,1.175;1.189,-1.1851,-1.3294;-2.4905,1.5835,.6447;-2.5235,.9779,-.7569;-3.2459,1.136,1.2832;-2.6866,2.6517,.584;-3.2729,1.4547,-1.374;-2.7465,-.081,-.7097;2.4905,-1.5835,.6447;2.5235,-.9779,-.7569;3.2459,-1.136,1.2832;2.6866,-2.6517,.584;3.2729,-1.4547,-1.374;2.7465,.081,-.7097;-.7708,1.9905,2.3671;-1.0471,2.1046,-2.406;.5365,1.8623,2.8668;-1.4907,1.7159,-3.6763;1.2529,1.2561,2.3464;-1.8903,.7264,-3.8088;.9158,2.4908,4.0473;-1.4027,2.5925,-4.757;1.9247,2.3718,4.401;-1.7504,2.2796,-5.7256;.0045,3.2527,4.7774;-.8475,3.8625,-4.5883;.2996,3.7325,5.6931;-.7705,4.5361,-5.423;-1.2973,3.3676,4.3029;-.3907,4.2492,-3.3283;-2.0237,3.9411,4.8515;.0379,5.2254,-3.186;-1.6852,2.7468,3.1146;-.4969,3.3804,-2.2401;-2.7015,2.8572,2.7912;-.1487,3.6927,-1.2723;.7708,-1.9905,2.3671;1.0471,-2.1046,-2.406;-.5365,-1.8623,2.8668;1.4907,-1.7159,-3.6763;-1.2529,-1.2561,2.3464;1.8903,-.7264,-3.8088;-.9158,-2.4908,4.0473;1.4027,-2.5925,-4.757;-1.9247,-2.3718,4.401;1.7504,-2.2796,-5.7256;-.0045,-3.2527,4.7774;.8475,-3.8625,-4.5883;-.2996,-3.7325,5.6931;.7705,-4.5361,-5.423;1.2973,-3.3676,4.3029;.3907,-4.2492,-3.3283;2.0237,-3.9411,4.8515;-.0379,-5.2254,-3.186;1.6852,-2.7468,3.1146;.4969,-3.3804,-2.2401;2.7015,-2.8572,2.7912;.1487,-3.6927,-1.2723; 0.1357438 0.1044651 0.0670488 functional with IExCor= 205 diagonalized for initial guess. = 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 : IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A) (A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) 0.0000 1.3510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 P P N N N N C C H H H H C C H H H H C C C C H H C C H H C C H H C C H H C C H H C C C C H H C C H H C C H H C C H H C C H H 31 31 14 14 14 14 13 13 1 1 1 1 13 13 1 1 1 1 13 13 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 13 13 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 0.00901 0.00901 0.00841 -0.00650 0.00841 -0.00650 -0.00021 0.00776 0.00069 0.00063 -0.00037 -0.00029 -0.00021 0.00776 0.00069 0.00063 -0.00037 -0.00029 0.08034 0.09198 -0.08610 -0.09252 0.01046 0.01129 0.08485 0.09192 -0.01039 -0.01132 -0.08562 -0.09277 0.01057 0.01146 0.08533 0.09185 -0.01052 -0.01132 -0.08504 -0.09214 0.01030 0.01128 0.08034 0.09198 -0.08610 -0.09252 0.01046 0.01129 0.08485 0.09192 -0.01039 -0.01132 -0.08562 -0.09277 0.01057 0.01146 0.08533 0.09185 -0.01052 -0.01132 -0.08504 -0.09214 0.01030 0.01128 8.15929 8.15929 1.35904 -1.05020 1.35904 -1.05020 -0.11755 4.36155 1.53580 1.40603 -0.82848 -0.65213 -0.11755 4.36155 1.53580 1.40603 -0.82848 -0.65213 45.15845 51.70288 -48.39715 -52.00586 23.38098 25.22178 47.69427 51.66598 -23.22743 -25.30395 -48.12667 -52.14284 23.62563 25.60722 47.96187 51.63010 -23.50165 -25.30311 -47.80063 -51.79145 23.01292 25.22073 45.15845 51.70293 -48.39715 -52.00591 23.38098 25.22180 47.69427 51.66602 -23.22743 -25.30397 -48.12667 -52.14288 23.62563 25.60724 47.96187 51.63015 -23.50166 -25.30313 -47.80063 -51.79150 23.01292 25.22076 2.91144 2.91144 0.48494 -0.37474 0.48494 -0.37474 -0.04195 1.55631 0.54801 0.50171 -0.29562 -0.23270 -0.04195 1.55631 0.54801 0.50171 -0.29562 -0.23270 16.11366 18.44887 -17.26931 -18.55698 8.34292 8.99976 17.01850 18.43570 -8.28812 -9.02908 -17.17279 -18.60586 8.43021 9.13729 17.11399 18.42290 -8.38597 -9.02878 -17.05645 -18.48048 8.21158 8.99938 16.11366 18.44889 -17.26931 -18.55700 8.34292 8.99977 17.01850 18.43572 -8.28812 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0.87574 0.87618 0.88241 0.89351 0.89602 0.90796 0.90895 0.91246 0.91990 0.92940 0.93547 0.94120 0.94304 0.94817 0.94887 0.96178 0.96535 0.96987 0.97217 0.97744 0.97829 0.98483 0.98580 0.98801 0.99257 0.99960 1.00219 1.00273 1.00612 1.00768 1.01474 1.01918 1.02354 1.02377 1.03031 1.03135 1.03892 1.04357 1.04452 1.04735 1.05050 1.05592 1.06502 1.06972 1.06998 1.08275 1.09224 1.09828 1.09971 1.10602 1.11385 1.11848 1.11975 1.13369 1.13561 1.13582 1.14487 1.15503 1.15678 1.16344 1.17158 1.17943 1.18275 1.19004 1.19579 1.19611 1.20048 1.20314 1.20322 1.20987 1.21221 1.21228 1.21504 1.21765 1.21849 1.22136 1.22698 1.23324 1.24036 1.24673 1.24824 1.25614 1.26223 1.26651 1.27014 1.27722 1.28221 1.28341 1.28851 1.29137 1.29650 1.30158 1.30751 1.30758 1.31990 1.32122 1.32510 1.33172 1.33501 1.34246 1.34578 1.34600 1.35252 1.35366 1.36846 1.37284 1.37635 1.38569 1.39138 1.39319 1.39909 1.40880 1.41092 1.41790 1.41847 1.42669 1.43007 1.43460 1.44647 1.44878 1.46035 1.46529 1.46542 1.46955 1.48050 1.48522 1.48948 1.49594 1.50136 1.52059 1.52118 1.52355 1.53547 1.54517 1.54706 1.55257 1.55914 1.56140 1.56902 1.58319 1.58641 1.60242 1.60345 1.61017 1.61617 1.63787 1.64587 1.65697 1.66695 1.67828 1.69921 1.70689 1.71070 1.71090 1.71905 1.72157 1.73553 1.73838 1.74159 1.74396 1.74867 1.75196 1.75960 1.76013 1.76380 1.76626 1.77171 1.77382 1.78031 1.78800 1.78829 1.79712 1.79786 1.80400 1.82042 1.83027 1.83071 1.86324 1.86695 1.87471 1.88601 1.89455 1.91510 1.95123 1.95791 1.96402 2.01808 2.02436 2.03694 2.04584 2.07360 2.08148 2.10572 2.10680 2.13249 2.14140 2.14706 2.17631 2.18026 2.18480 2.19562 2.19650 2.20427 2.20545 2.21952 2.22191 2.24374 2.25155 2.26311 2.26926 2.28163 2.28798 2.30230 2.30251 2.31336 2.32882 2.33432 2.33696 2.34874 2.35690 2.36871 2.37061 2.37160 2.38180 2.38244 2.38623 2.39914 2.40901 2.42108 2.43390 2.46143 2.46264 2.46944 2.47024 2.47213 2.47259 2.47542 2.48057 2.48072 2.48893 2.50009 2.50649 2.50700 2.50889 2.52220 2.52697 2.52901 2.53094 2.53741 2.54251 2.55583 2.55753 2.56220 2.57092 2.59175 2.59401 2.60796 2.60860 2.63144 2.63950 2.64035 2.64895 2.64918 2.65468 2.65690 2.66203 2.66551 2.66857 2.71644 2.71949 2.73609 2.73725 2.77230 2.77766 2.82374 2.82420 2.87543 2.89072 2.90789 2.91576 2.91783 2.92739 2.92865 2.94048 2.97763 2.97810 2.99048 2.99292 3.00340 3.00642 3.01335 3.01585 3.02737 3.03015 3.03261 3.03849 3.04787 3.05303 3.10892 3.11155 3.13290 3.13355 3.14069 3.14524 3.14699 3.14963 3.15027 3.15813 3.15936 3.16363 3.16514 3.16720 3.19756 3.21689 3.25503 3.25709 3.29289 3.29486 3.34013 3.35927 3.38653 3.41631 3.52005 3.52139 3.55185 3.55767 3.83093 3.83319 3.83654 3.84192 3.92605 4.08497 4.69462 4.70918 4.71567 4.71764 4.74066 4.74111 4.75403 4.76229 4.76648 4.78255 4.80739 4.82438 4.83159 4.83631 4.85022 4.85874 4.86026 4.87160 4.87728 4.90648 4.90944 4.91695 4.95575 4.98337 4.99584 5.04528 5.10361 5.10804 5.18821 5.19147 5.21716 5.22509 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 P P N N N N C C H H H H C C H H H H C C C C H H C C H H C C H H C C H H C C H H C C C C H H C C H H C C H H C C H H C C H H 1.276627 1.276627 -0.621431 -0.506485 -0.621431 -0.506485 -0.071840 -0.530498 0.205532 0.209984 0.217291 0.224910 -0.071840 -0.530498 0.205532 0.209984 0.217291 0.224910 -0.653471 -0.472182 0.148499 0.200219 0.239175 0.233961 -0.099302 -0.492975 0.227566 0.229924 -0.309901 -0.253521 0.229426 0.230948 -0.340968 -0.570839 0.227024 0.229768 0.006647 0.104172 0.228923 0.252821 -0.653471 -0.472182 0.148499 0.200219 0.239175 0.233961 -0.099302 -0.492975 0.227566 0.229924 -0.309901 -0.253521 0.229426 0.230948 -0.340968 -0.570839 0.227024 0.229768 0.006647 0.104172 0.228923 0.252821 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 P P N N N N C C H H H H C C H H H H C C C C H H C C H H C C H H C C H H C C H H C C C C H H C C H H C C H H C C H H C C H H 0.051974 0.051974 -0.006795 -0.022818 -0.006795 -0.022818 0.020834 0.008626 0.002732 0.003884 0.000095 -0.001091 0.020834 0.008626 0.002732 0.003884 0.000095 -0.001091 0.630939 0.665713 -0.567406 -0.711924 0.041890 0.043364 0.544020 0.695227 -0.035948 -0.038940 -0.634962 -0.719230 0.035850 0.038889 0.553797 0.658635 -0.036051 -0.039134 -0.591712 -0.669975 0.036914 0.042602 0.630939 0.665714 -0.567406 -0.711924 0.041890 0.043364 0.544020 0.695227 -0.035948 -0.038940 -0.634962 -0.719230 0.035850 0.038889 0.553797 0.658635 -0.036051 -0.039135 -0.591712 -0.669976 0.036914 0.042603 0.00000 0.7028 -0.5393 0.4639 0.6554 0.7444 -0.1275 -0.2765 0.3937 0.8767 -0.0178 0.0018 0.016 -3.853 0.398 3.455 -1.375 0.142 1.233 -1.285 0.133 1.152 1 P 31 0.7028 -0.5393 -0.4639 0.6554 0.7444 0.1275 0.2765 -0.3937 0.8767 -0.0178 0.0018 0.016 -3.853 0.398 3.455 -1.375 0.142 1.233 -1.285 0.133 1.152 2 P 31 0.2919 -0.3118 0.9042 0.9436 0.2484 -0.219 -0.1563 0.9171 0.3668 -0.0645 -0.0491 0.1136 -2.486 -1.895 4.38 -0.887 -0.676 1.563 -0.829 -0.632 1.461 3 N 14 -0.3501 0.4601 0.8159 0.9256 0.0363 0.3767 0.1437 0.8871 -0.4386 -0.0509 -0.0321 0.0829 -1.961 -1.236 3.197 -0.7 -0.441 1.141 -0.654 -0.412 1.067 4 N 14 -0.2919 0.3118 0.9042 0.9436 0.2484 0.219 -0.1563 0.9171 -0.3668 -0.0645 -0.0491 0.1136 -2.486 -1.895 4.38 -0.887 -0.676 1.563 -0.829 -0.632 1.461 5 N 14 0.3501 -0.4601 0.8159 0.9256 0.0363 -0.3767 0.1437 0.8871 0.4386 -0.0509 -0.0321 0.0829 -1.961 -1.236 3.197 -0.7 -0.441 1.141 -0.654 -0.412 1.067 6 N 14 -0.1 0.9518 0.29 0.8482 0.2339 -0.4753 0.5202 -0.1985 0.8307 -0.0057 0.0017 0.004 -0.768 0.225 0.543 -0.274 0.08 0.194 -0.256 0.075 0.181 7 C 13 0.6476 0.4016 0.6475 0.0496 0.8258 -0.5618 0.7604 -0.3959 -0.5149 -0.0065 -0.006 0.0125 -0.872 -0.808 1.68 -0.311 -0.288 0.6 -0.291 -0.27 0.56 8 C 13 0.104 -0.5581 0.8232 0.0502 0.8296 0.5561 0.9933 0.0166 -0.1143 -0.0018 -6.0E-4 0.0024 -0.953 -0.319 1.272 -0.34 -0.114 0.454 -0.318 -0.106 0.424 9 H 1 0.1843 -0.4511 0.8732 -0.4035 0.7754 0.4857 0.8962 0.4418 0.0391 -0.0019 -8.0E-4 0.0026 -0.992 -0.421 1.413 -0.354 -0.15 0.504 -0.331 -0.14 0.471 10 H 1 -0.0987 -0.1326 0.9863 0.0387 0.9898 0.1369 0.9944 -0.0517 0.0925 -0.0039 -5.0E-4 0.0043 -2.069 -0.251 2.32 -0.738 -0.089 0.828 -0.69 -0.084 0.774 11 H 1 -0.0755 -0.1516 0.9856 0.6328 0.7566 0.1648 0.7706 -0.6361 -0.0388 -0.0014 -0.0011 0.0025 -0.742 -0.572 1.314 -0.265 -0.204 0.469 -0.248 -0.191 0.438 12 H 1 -0.1 0.9518 -0.29 0.8482 0.2339 0.4753 -0.5202 0.1985 0.8307 -0.0057 0.0017 0.004 -0.768 0.225 0.543 -0.274 0.08 0.194 -0.256 0.075 0.181 13 C 13 0.6476 0.4016 -0.6475 0.0496 0.8258 0.5618 0.7604 -0.3959 0.5149 -0.0065 -0.006 0.0125 -0.872 -0.808 1.68 -0.311 -0.288 0.6 -0.291 -0.27 0.56 14 C 13 -0.104 0.5581 0.8232 0.0502 0.8296 -0.5561 0.9933 0.0166 0.1143 -0.0018 -6.0E-4 0.0024 -0.953 -0.319 1.272 -0.34 -0.114 0.454 -0.318 -0.106 0.424 15 H 1 -0.1843 0.4511 0.8732 -0.4035 0.7754 -0.4857 0.8962 0.4418 -0.0391 -0.0019 -8.0E-4 0.0026 -0.992 -0.421 1.413 -0.354 -0.15 0.504 -0.331 -0.14 0.471 16 H 1 0.0987 0.1326 0.9863 0.0387 0.9898 -0.1369 0.9944 -0.0517 -0.0925 -0.0039 -5.0E-4 0.0043 -2.069 -0.251 2.32 -0.738 -0.089 0.828 -0.69 -0.084 0.774 17 H 1 0.0755 0.1516 0.9856 0.6328 0.7566 -0.1648 0.7706 -0.6361 0.0388 -0.0014 -0.0011 0.0025 -0.742 -0.572 1.314 -0.265 -0.204 0.469 -0.248 -0.191 0.438 18 H 1 0.2306 -0.4278 0.874 0.9455 0.3107 -0.0974 -0.2299 0.8488 0.4762 -0.1673 -0.1666 0.3339 -22.453 -22.357 44.811 -8.012 -7.978 15.99 -7.49 -7.458 14.947 19 C 13 -0.6697 0.7424 -0.0169 0.1738 0.1788 0.9684 0.722 0.6457 -0.2488 -0.197 -0.1956 0.3926 -26.433 -26.247 52.68 -9.432 -9.366 18.798 -8.817 -8.755 17.572 20 C 13 -0.2444 0.8321 0.4978 0.7431 0.4906 -0.4552 0.623 -0.2587 0.7382 -0.3644 0.174 0.1904 -48.895 23.351 25.544 -17.447 8.332 9.115 -16.309 7.789 8.52 21 C 13 0.7427 0.6182 -0.2576 -0.6368 0.7709 0.0141 0.2073 0.1536 0.9662 -0.388 0.1845 0.2035 -52.066 24.763 27.304 -18.579 8.836 9.743 -17.367 8.26 9.108 22 C 13 0.7193 0.4855 -0.4969 -0.2273 0.8403 0.4921 0.6565 -0.241 0.7148 -0.0257 -0.0016 0.0274 -13.735 -0.876 14.611 -4.901 -0.313 5.214 -4.581 -0.292 4.874 23 H 1 -0.6258 0.7786 0.0455 0.7456 0.6143 -0.2584 0.2291 0.1278 0.965 -0.0275 -0.0018 0.0292 -14.663 -0.937 15.6 -5.232 -0.334 5.566 -4.891 -0.312 5.204 24 H 1 -0.2155 -0.5338 0.8177 0.9485 0.0848 0.3053 -0.2323 0.8414 0.488 -0.1832 -0.1651 0.3483 -24.585 -22.156 46.741 -8.772 -7.906 16.678 -8.201 -7.391 15.591 25 C 13 -0.4441 0.7189 0.5347 0.5217 -0.2777 0.8067 0.7284 0.6372 -0.2518 -0.1989 -0.18 0.3789 -26.689 -24.154 50.843 -9.523 -8.619 18.142 -8.902 -8.057 16.959 26 C 13 -0.2324 -0.5354 0.812 -0.2348 0.841 0.4873 0.9438 0.0774 0.3212 -0.026 0.0016 0.0244 -13.874 0.846 13.029 -4.951 0.302 4.649 -4.628 0.282 4.346 27 H 1 -0.4404 0.7172 0.5401 0.7325 0.6349 -0.2458 0.5192 -0.2874 0.8049 -0.0283 0.0017 0.0266 -15.116 0.912 14.204 -5.394 0.326 5.068 -5.042 0.304 4.738 28 H 1 -0.2231 0.8441 0.4876 0.218 -0.4444 0.8689 0.9501 0.3001 -0.0848 -0.3545 0.1701 0.1844 -47.564 22.821 24.743 -16.972 8.143 8.829 -15.866 7.612 8.253 29 C 13 0.7224 0.6415 -0.2582 -0.1316 0.4941 0.8594 0.6789 -0.5868 0.4413 -0.3846 0.1843 0.2003 -51.613 24.734 26.879 -18.417 8.826 9.591 -17.216 8.25 8.966 30 C 13 0.2465 -0.4322 0.8674 -0.2236 0.8455 0.4848 0.943 0.3135 -0.1118 -0.0249 -0.0014 0.0263 -13.288 -0.751 14.038 -4.741 -0.268 5.009 -4.432 -0.25 4.683 31 H 1 -0.1274 0.491 0.8618 0.7227 0.641 -0.2584 0.6793 -0.5899 0.4365 -0.027 -0.0015 0.0286 -14.421 -0.819 15.24 -5.146 -0.292 5.438 -4.81 -0.273 5.084 32 H 1 0.6943 -0.2161 0.6865 0.6856 0.4888 -0.5395 -0.2189 0.8452 0.4875 -0.185 -0.1672 0.3522 -24.829 -22.432 47.26 -8.86 -8.004 16.864 -8.282 -7.482 15.764 33 C 13 0.2288 0.1301 0.9647 -0.6475 0.7604 0.051 0.7269 0.6363 -0.2582 -0.199 -0.18 0.3789 -26.699 -24.149 50.848 -9.527 -8.617 18.144 -8.906 -8.055 16.961 34 C 13 0.6725 -0.2315 0.7029 -0.2186 0.8453 0.4875 0.7071 0.4815 -0.5179 -0.0264 0.0016 0.0248 -14.07 0.854 13.215 -5.02 0.305 4.716 -4.693 0.285 4.408 35 H 1 0.2204 0.1395 0.9654 0.7297 0.6332 -0.258 -0.6472 0.7613 0.0378 -0.0283 0.0017 0.0267 -15.117 0.889 14.228 -5.394 0.317 5.077 -5.042 0.297 4.746 36 H 1 -0.2124 0.8477 0.4861 0.9507 0.0642 0.3035 -0.2261 -0.5266 0.8195 -0.3489 0.1665 0.1825 -46.823 22.34 24.483 -16.708 7.972 8.736 -15.619 7.452 8.167 37 C 13 0.7326 0.6363 -0.2417 0.5241 -0.3007 0.7968 -0.4344 0.7104 0.5537 -0.3851 0.1835 0.2015 -51.672 24.627 27.045 -18.438 8.788 9.65 -17.236 8.215 9.021 38 C 13 0.9533 0.0645 0.2951 -0.2073 0.8502 0.484 -0.2197 -0.5225 0.8238 -0.0248 -0.0017 0.0266 -13.243 -0.931 14.174 -4.725 -0.332 5.058 -4.417 -0.31 4.728 39 H 1 0.5063 -0.2924 0.8113 0.7407 0.6292 -0.2355 -0.4416 0.7201 0.5352 -0.0273 -0.0019 0.0291 -14.541 -0.995 15.537 -5.189 -0.355 5.544 -4.85 -0.332 5.182 40 H 1 -0.2306 0.4278 0.874 0.9455 0.3107 0.0974 -0.2299 0.8488 -0.4762 -0.1673 -0.1666 0.3339 -22.453 -22.357 44.811 -8.012 -7.978 15.99 -7.49 -7.458 14.947 41 C 13 -0.6697 0.7424 0.0169 -0.1738 -0.1788 0.9684 0.722 0.6457 0.2488 -0.197 -0.1956 0.3926 -26.433 -26.248 52.68 -9.432 -9.366 18.798 -8.817 -8.755 17.572 42 C 13 -0.2444 0.8321 -0.4978 0.7431 0.4906 0.4552 -0.623 0.2587 0.7382 -0.3644 0.174 0.1904 -48.895 23.351 25.544 -17.447 8.332 9.115 -16.309 7.789 8.52 43 C 13 0.7427 0.6182 0.2576 -0.6368 0.7709 -0.0141 -0.2073 -0.1536 0.9662 -0.388 0.1845 0.2035 -52.066 24.763 27.304 -18.579 8.836 9.743 -17.367 8.26 9.108 44 C 13 0.7193 0.4855 0.4969 -0.2273 0.8403 -0.4921 -0.6565 0.241 0.7148 -0.0257 -0.0016 0.0274 -13.735 -0.876 14.611 -4.901 -0.313 5.214 -4.581 -0.292 4.874 45 H 1 -0.6258 0.7786 -0.0455 0.7456 0.6143 0.2584 -0.2291 -0.1278 0.965 -0.0275 -0.0018 0.0292 -14.663 -0.937 15.6 -5.232 -0.334 5.566 -4.891 -0.312 5.204 46 H 1 0.2155 0.5338 0.8177 0.9485 0.0848 -0.3053 -0.2323 0.8414 -0.488 -0.1832 -0.1651 0.3483 -24.585 -22.156 46.741 -8.772 -7.906 16.678 -8.201 -7.391 15.591 47 C 13 -0.4441 0.7189 -0.5347 -0.5217 0.2777 0.8067 0.7284 0.6372 0.2518 -0.1989 -0.18 0.3789 -26.689 -24.154 50.843 -9.523 -8.619 18.142 -8.902 -8.057 16.959 48 C 13 0.2324 0.5354 0.812 -0.2348 0.841 -0.4873 0.9438 0.0774 -0.3212 -0.026 0.0016 0.0244 -13.874 0.846 13.029 -4.951 0.302 4.649 -4.628 0.282 4.346 49 H 1 -0.4404 0.7172 -0.5401 0.7325 0.6349 0.2458 -0.5192 0.2874 0.8049 -0.0283 0.0017 0.0266 -15.116 0.912 14.204 -5.394 0.326 5.068 -5.042 0.304 4.738 50 H 1 -0.2231 0.8441 -0.4876 -0.218 0.4444 0.8689 0.9501 0.3001 0.0848 -0.3545 0.1701 0.1844 -47.564 22.821 24.743 -16.972 8.143 8.829 -15.866 7.612 8.253 51 C 13 0.7224 0.6415 0.2582 0.1316 -0.4941 0.8594 0.6789 -0.5868 -0.4413 -0.3846 0.1843 0.2003 -51.613 24.734 26.879 -18.417 8.826 9.591 -17.216 8.25 8.966 52 C 13 -0.2465 0.4322 0.8674 -0.2236 0.8455 -0.4848 0.943 0.3135 0.1118 -0.0249 -0.0014 0.0263 -13.288 -0.751 14.038 -4.741 -0.268 5.009 -4.432 -0.25 4.683 53 H 1 0.1274 -0.491 0.8618 0.7227 0.641 0.2584 0.6793 -0.5899 -0.4365 -0.027 -0.0015 0.0286 -14.421 -0.819 15.24 -5.146 -0.292 5.438 -4.81 -0.273 5.084 54 H 1 0.6943 -0.2161 -0.6865 0.6856 0.4888 0.5395 -0.2189 0.8452 -0.4875 -0.185 -0.1672 0.3522 -24.829 -22.432 47.26 -8.86 -8.004 16.864 -8.282 -7.482 15.764 55 C 13 -0.2288 -0.1301 0.9647 -0.6475 0.7604 -0.051 0.7269 0.6363 0.2582 -0.199 -0.18 0.3789 -26.699 -24.149 50.848 -9.527 -8.617 18.144 -8.906 -8.055 16.961 56 C 13 -0.6725 0.2315 0.7029 -0.2186 0.8453 -0.4875 0.7071 0.4815 0.5179 -0.0264 0.0016 0.0248 -14.07 0.854 13.215 -5.02 0.305 4.716 -4.693 0.285 4.408 57 H 1 -0.2204 -0.1395 0.9654 0.7297 0.6332 0.258 -0.6472 0.7613 -0.0378 -0.0283 0.0017 0.0267 -15.117 0.889 14.228 -5.394 0.317 5.077 -5.042 0.297 4.746 58 H 1 -0.2124 0.8477 -0.4861 0.9507 0.0642 -0.3035 0.2261 0.5266 0.8195 -0.3489 0.1665 0.1825 -46.823 22.34 24.483 -16.708 7.972 8.736 -15.619 7.452 8.167 59 C 13 0.7326 0.6363 0.2417 -0.5241 0.3007 0.7968 -0.4344 0.7104 -0.5537 -0.3851 0.1835 0.2015 -51.672 24.627 27.045 -18.438 8.788 9.65 -17.236 8.215 9.021 60 C 13 0.9533 0.0645 -0.2951 -0.2073 0.8502 -0.484 0.2197 0.5225 0.8238 -0.0248 -0.0017 0.0266 -13.243 -0.931 14.174 -4.725 -0.332 5.058 -4.417 -0.31 4.728 61 H 1 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 1.2930 1.2930 -198.3142 -221.0786 -209.4177 1.9047 0.0000 0.0000 11.2893 -11.4751 0.1858 1.9047 0.0000 0.0000 0.0000 0.0000 53.1932 0.0000 0.0000 -18.2905 0.0000 0.0000 9.8231 -26.5388 -2435.0539 -7382.3642 -12381.3395 -909.7358 0.0000 -1087.2130 0.0000 0.0000 0.0000 -1601.9364 -2491.6938 -3072.2923 0.0000 0.0000 -332.4047 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