Gaussian 16 GINC-DEPAZ12 ZGHIDA acridine-H2+.c5.q0.m3 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 47 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2+.c5.q0.m3.gjf-176107/Gau-12993.inp" -scrdir="/temporal/zghida/acridine-H2+.c5.q0.m3.gjf-176107/" chk=acridine-H2+.c5.q0.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2+.c5.q0.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 740.3373013104 21 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01684 0.01695 0.01742 0.01779 0.01805 0.01916 0.01925 0.01996 0.02022 0.02023 0.02084 0.02091 0.02101 0.02219 0.02222 0.02356 0.02357 0.13906 0.16000 0.16000 0.16000 0.16002 0.16028 0.16045 0.21051 0.22443 0.22462 0.23349 0.24061 0.24308 0.24758 0.25029 0.27339 0.33521 0.33610 0.33630 0.33633 0.33665 0.33687 0.34317 0.35308 0.36042 0.38782 0.39139 0.40326 0.41055 0.41179 0.41604 0.42377 0.44756 0.45647 0.48134 0.49877 0.50548 0.51335 0.52195 -1.40566246e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.55247 2.65947 2.72388 2.05084 2.73681 2.53182 2.70756 2.73390 2.54042 2.59930 2.05135 2.65868 2.05183 2.55390 2.71780 2.05413 2.64079 2.64186 2.05554 2.70283 2.59880 2.05531 2.05136 2.21197 2.04690 2.17198 2.06430 2.06445 2.06956 2.14918 2.08064 2.05895 2.14359 2.10961 2.04864 2.12494 2.04830 2.11476 2.12013 2.20599 2.04424 2.14967 2.08928 2.07759 2.05446 2.15113 2.09909 2.09154 2.09255 2.04955 2.09174 2.14189 2.10919 2.07127 2.10272 2.04211 2.12397 2.11710 2.07051 -0.00008 -3.14156 0.00001 -3.14158 0.00011 -3.14159 -3.14158 -0.00010 3.14152 -0.00009 0.00004 -3.14156 -3.14158 -0.00010 0.00000 3.14154 -3.14150 0.00004 0.00002 -3.14155 3.14152 -0.00005 -3.14158 0.00011 -0.00003 3.14157 -3.14157 0.00003 0.00004 -3.14156 -0.00002 3.14156 -0.00001 3.14155 3.14159 -0.00003 -0.00001 -3.14158 -3.14158 0.00004 0.00002 -3.14157 3.14158 0.00000 0.00002 -3.14157 -3.14158 0.00001 0.00002 -3.14157 -3.14158 0.00001 0.00001 -0.00010 0.00001 0.00001 0.00014 -0.00011 -0.00022 0.00002 0.00029 0.00009 -0.00005 -0.00010 0.00004 0.00014 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00011 -0.00005 0.00004 -0.00002 0.00007 0.00006 -0.00014 -0.00008 0.00009 -0.00001 0.00008 0.00002 -0.00010 -0.00004 -0.00007 0.00010 0.00009 -0.00007 -0.00001 -0.00013 0.00007 -0.00008 0.00001 -0.00007 0.00002 0.00005 0.00008 -0.00002 -0.00006 -0.00005 0.00002 0.00002 -0.00004 0.00007 -0.00003 0.00004 0.00003 -0.00007 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 -0.00012 0.00027 0.00009 0.00019 -0.00013 -0.00003 0.00012 0.00002 0.00008 0.00017 -0.00016 0.00001 -0.00005 -0.00003 0.00004 -0.00009 -0.00008 0.00016 -0.00029 0.00012 0.00014 0.00004 0.00027 -0.00019 0.00036 -0.00017 -0.00012 0.00021 -0.00009 0.00008 0.00002 -0.00009 -0.00005 -0.00021 0.00027 -0.00015 -0.00010 0.00025 0.00034 -0.00020 0.00008 0.00012 -0.00001 -0.00008 0.00009 0.00017 -0.00005 -0.00012 -0.00007 0.00019 -0.00011 -0.00009 0.00006 0.00003 -0.00005 0.00028 -0.00023 0.00016 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00009 -0.00019 -0.00015 -0.00004 0.00024 -0.00021 -0.00054 -0.00002 0.00062 0.00013 -0.00028 -0.00016 0.00011 0.00031 -0.00004 0.00001 -0.00005 0.00011 -0.00010 0.00019 0.00015 -0.00026 0.00009 -0.00030 0.00042 0.00028 -0.00070 -0.00024 0.00019 0.00005 0.00024 0.00006 -0.00030 -0.00017 -0.00031 0.00048 0.00047 -0.00032 -0.00015 -0.00073 0.00046 -0.00051 0.00005 -0.00027 0.00008 0.00019 0.00022 0.00000 -0.00022 -0.00022 0.00002 0.00020 -0.00009 0.00036 -0.00027 0.00019 0.00005 -0.00024 0.00016 0.00012 -0.00007 -0.00000 -0.00002 -0.00020 0.00002 -0.00002 0.00019 0.00014 0.00016 -0.00008 -0.00007 -0.00004 0.00018 0.00001 0.00006 -0.00015 -0.00010 -0.00005 -0.00007 0.00012 0.00010 -0.00002 -0.00019 0.00003 0.00002 -0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00004 0.00007 0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00007 -0.00002 -0.00003 0.00004 0.00002 -0.00003 -0.00005 -0.00002 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 -0.00032 0.00013 0.00005 0.00043 -0.00034 -0.00058 0.00010 0.00064 0.00021 -0.00011 -0.00032 0.00012 0.00026 -0.00008 0.00005 -0.00014 0.00003 0.00006 -0.00010 0.00027 -0.00013 0.00013 -0.00003 0.00022 0.00064 -0.00087 -0.00036 0.00040 -0.00004 0.00031 0.00008 -0.00039 -0.00022 -0.00052 0.00074 0.00032 -0.00042 0.00010 -0.00038 0.00026 -0.00043 0.00017 -0.00029 0.00000 0.00028 0.00039 -0.00005 -0.00034 -0.00029 0.00020 0.00009 -0.00018 0.00041 -0.00024 0.00014 0.00033 -0.00046 0.00032 0.00012 -0.00005 -0.00000 -0.00003 -0.00017 0.00002 -0.00002 0.00017 0.00011 0.00013 -0.00009 -0.00007 -0.00003 0.00017 0.00003 0.00008 -0.00011 -0.00006 -0.00006 -0.00007 0.00009 0.00008 -0.00002 -0.00017 0.00003 0.00002 -0.00003 -0.00004 -0.00005 -0.00004 0.00002 0.00005 0.00004 0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 2.55245 2.65916 2.72401 2.05089 2.73724 2.53149 2.70698 2.73400 2.54106 2.59951 2.05124 2.65835 2.05195 2.55416 2.71772 2.05418 2.64065 2.64189 2.05560 2.70272 2.59907 2.05519 2.05150 2.21194 2.04712 2.17262 2.06344 2.06409 2.06996 2.14914 2.08095 2.05903 2.14320 2.10938 2.04812 2.12568 2.04862 2.11434 2.12023 2.20561 2.04449 2.14924 2.08946 2.07731 2.05446 2.15142 2.09949 2.09149 2.09221 2.04926 2.09195 2.14198 2.10902 2.07169 2.10248 2.04225 2.12430 2.11664 2.07083 0.00004 3.14157 0.00001 3.14158 -0.00006 -3.14157 3.14159 0.00007 -3.14156 0.00004 -0.00005 3.14155 3.14158 0.00007 0.00003 -3.14156 3.14158 -0.00002 -0.00004 3.14157 -3.14158 0.00002 3.14158 -0.00006 -0.00001 3.14159 3.14159 -0.00001 -0.00001 3.14158 0.00000 -3.14157 0.00002 -3.14158 -3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00000 -0.00003 3.14159 3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000060 0.000855 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.028352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3507 1.4073 1.4414 1.0853 1.4483 1.3398 1.4328 1.4467 1.3443 1.3755 1.0855 1.4069 1.0858 1.3515 1.4382 1.087 1.3974 1.398 1.0877 1.4303 1.3752 1.0876 1.0855 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 126.7367 117.2788 124.4453 118.2759 118.2844 118.5768 123.1387 119.2121 117.9694 122.8185 120.8716 117.3784 121.7501 117.3589 121.1668 121.4743 126.394 117.1261 123.1669 119.7071 119.0374 117.7117 123.2509 120.2693 119.8363 119.8945 117.4304 119.8481 122.7215 120.8479 118.6751 120.477 117.0042 121.6947 121.3011 118.6313 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0046 180.0016 0.0006 180.0008 0.0065 -179.9999 180.0008 -0.0057 -180.0044 -0.005 0.0023 180.0018 180.0009 -0.0058 0.0001 -180.003 180.0056 0.0025 0.0013 180.0026 -180.0044 -0.0031 180.0006 0.0062 -0.0019 179.9987 180.0014 0.0019 0.0025 180.0019 -0.0011 -180.0016 -0.0008 -180.0022 -180.0003 -0.0017 -0.0005 180.0009 -179.9991 0.0023 0.0009 -179.9985 -180.0005 0.0001 0.001 180.0013 -179.9996 0.0007 0.0013 180.0011 180.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 1.399139 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 2.473263 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 3.714540 2.432177 1.364663 0.000000 2.151121 1.100477 2.179013 4.089942 5.054266 6.366797 6.904923 6.294062 4.887168 4.617852 3.450361 3.909163 3.430723 0.000000 6.366960 5.054379 4.090050 2.179105 1.100457 2.151054 3.430697 3.909224 3.450530 4.618002 4.887353 6.294227 6.905158 4.919486 0.000000 8.282146 7.090866 5.856757 3.438325 2.148625 1.099996 2.178109 3.402773 3.919669 5.318737 6.151709 7.565841 8.492856 7.187572 2.499822 0.000000 6.904831 6.294000 4.887164 3.450460 3.909220 3.430726 2.151091 1.100455 2.179042 2.694862 4.089920 5.054090 6.366707 7.020966 5.009569 4.320496 0.000000 4.865544 4.625740 3.441573 3.441443 4.625600 4.865269 4.065544 2.706699 2.164834 1.100955 2.165159 2.707114 4.066000 5.580640 5.580560 5.942904 2.459346 0.000000 3.430716 3.909167 3.450463 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.694745 2.178994 1.100482 2.151193 5.009535 7.021068 8.004713 4.919041 2.459696 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 4.618690 3.438455 2.148865 1.100014 4.320364 8.005078 9.558336 7.187651 4.786297 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.807175 2.443031 3.741978 4.219151 2.694930 2.695002 4.618517 4.617881 3.908131 4.617901 5.318853 0.000000 C13H7N(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6296,-.82,.0036;2.4354,-1.4805,.0017;1.1981,-.758,-.0004;-1.2362,-.6943,-.0021;-2.5096,-1.3512,-.0028;-3.6675,-.6291,.002;-3.6301,.7962,.0044;-2.436,1.4567,.0019;-1.1987,.734,-.0017;.0364,1.3911,-.0027;1.2356,.6703,-.002;2.5089,1.3273,-.0012;3.6669,.6053,.0013;2.393,-2.5802,.0038;-2.5248,-2.4516,-.0043;-4.6468,-1.1301,.0039;-2.3935,2.5563,.0018;.065,2.4917,-.0024;2.5238,2.4276,-.0029;4.6463,1.106,.0029;-.0371,-1.4151,-.0021; 2.2036177 0.4715774 0.3884494 -14.33532 -10.24303 -10.23926 -10.23061 -10.22851 -10.21815 -10.21632 -10.21403 -10.21278 -10.21234 -10.21151 -10.20933 -10.20686 -10.20466 -0.92995 -0.86846 -0.84594 -0.80970 -0.76491 -0.75423 -0.73124 -0.66349 -0.62654 -0.61205 -0.60257 -0.55061 -0.52133 -0.50868 -0.48063 -0.45719 -0.45064 -0.44654 -0.43058 -0.42306 -0.41916 -0.40228 -0.37699 -0.37033 -0.36364 -0.32529 -0.31617 -0.27045 -0.26927 -0.26720 -0.25818 -0.24883 -0.21796 -0.08490 -0.02624 -0.00644 0.02085 0.04920 0.09595 0.10782 0.11523 0.14241 0.14298 0.15776 0.16884 0.17237 0.19833 0.21330 0.22362 0.24762 0.27598 0.29815 0.30570 0.31572 0.32017 0.34118 0.35549 0.42545 0.43316 0.44069 0.46891 0.49352 0.49873 0.50117 0.50573 0.51366 0.53309 0.54260 0.54588 0.55431 0.56826 0.57522 0.57830 0.58876 0.59013 0.59171 0.60497 0.61093 0.61830 0.62155 0.62436 0.64242 0.64481 0.65754 0.67498 0.70717 0.70734 0.72027 0.72243 0.76529 0.77966 0.80326 0.81284 0.81294 0.81966 0.82363 0.84793 0.85570 0.86017 0.89366 0.91360 0.91529 0.92115 0.94816 0.96616 0.98186 1.02283 1.04200 1.05583 1.06939 1.07882 1.12478 1.14729 1.19523 1.21436 1.21607 1.22062 1.23334 1.25172 1.29374 1.31704 1.33010 1.34587 1.35340 1.36688 1.39381 1.39644 1.40207 1.43545 1.44930 1.45005 1.45843 1.47184 1.53752 1.62749 1.67215 1.68651 1.70591 1.71728 1.73854 1.76752 1.79360 1.80483 1.80505 1.81268 1.81469 1.82000 1.86861 1.88610 1.88957 1.89947 1.91477 1.92675 1.94391 1.94504 1.99919 2.03742 2.04375 2.05665 2.07106 2.08933 2.09226 2.14456 2.18703 2.21954 2.22140 2.24554 2.25863 2.27544 2.28061 2.29719 2.30066 2.32664 2.34817 2.38121 2.39412 2.40546 2.41082 2.44606 2.45551 2.46312 2.47297 2.48346 2.51195 2.54263 2.54777 2.55312 2.56643 2.59422 2.60335 2.63043 2.64077 2.67923 2.68177 2.70032 2.72036 2.73238 2.76989 2.78891 2.79952 2.84211 2.91731 2.95253 3.04375 3.05034 3.07645 3.11620 3.12516 3.21911 3.23832 3.24819 3.29858 3.40409 3.41175 3.53661 3.70713 3.71227 4.07146 4.07638 4.08079 4.12753 4.14345 4.15047 4.22904 4.32172 4.37358 4.38738 4.44501 4.50281 4.71651 4.87244 -14.33533 -10.24180 -10.23940 -10.21812 -10.21518 -10.21496 -10.21370 -10.21290 -10.21284 -10.21186 -10.21052 -10.20971 -10.20579 -10.20509 -0.92888 -0.86122 -0.83962 -0.80394 -0.75967 -0.74686 -0.72165 -0.65757 -0.61538 -0.60896 -0.59750 -0.54477 -0.50862 -0.50377 -0.47479 -0.44840 -0.44361 -0.44210 -0.42329 -0.41863 -0.41844 -0.39276 -0.37329 -0.36350 -0.35857 -0.32168 -0.31283 -0.26781 -0.25234 -0.25196 -0.21536 -0.09940 -0.09796 -0.08253 -0.01751 -0.00497 0.02174 0.06134 0.09805 0.11114 0.11762 0.14510 0.15090 0.15882 0.17045 0.17446 0.20145 0.21654 0.22741 0.25518 0.27951 0.30773 0.31020 0.32385 0.32642 0.34510 0.36958 0.43466 0.44393 0.44837 0.47833 0.49430 0.50305 0.51526 0.51611 0.52549 0.53703 0.54786 0.55331 0.55865 0.57350 0.57604 0.58610 0.58967 0.59913 0.61431 0.61695 0.61964 0.61970 0.62816 0.64044 0.64907 0.65911 0.66721 0.68208 0.71880 0.71893 0.72146 0.72440 0.76672 0.78100 0.80567 0.81436 0.81515 0.82249 0.82688 0.85194 0.85909 0.86231 0.89811 0.91491 0.91587 0.92609 0.95269 0.97497 0.98650 1.02848 1.04648 1.06078 1.07491 1.08316 1.12972 1.15336 1.19849 1.21630 1.21730 1.22335 1.24067 1.25459 1.29788 1.32011 1.33782 1.34623 1.35894 1.36978 1.39943 1.40000 1.40575 1.43889 1.46120 1.47171 1.48385 1.48476 1.54229 1.63011 1.67949 1.69841 1.71756 1.72441 1.74572 1.77537 1.80339 1.80529 1.81529 1.81620 1.82255 1.83287 1.87321 1.88774 1.89341 1.90860 1.91780 1.93542 1.94662 1.95462 2.00778 2.04878 2.05634 2.07748 2.08517 2.09537 2.10688 2.15157 2.19139 2.22288 2.22564 2.25010 2.26029 2.27737 2.29095 2.29941 2.31487 2.32972 2.35288 2.38383 2.40457 2.41274 2.41361 2.45257 2.46006 2.46880 2.47722 2.48893 2.51532 2.54646 2.55738 2.56296 2.56803 2.59966 2.60932 2.63727 2.64495 2.68284 2.68479 2.70231 2.72289 2.73753 2.77715 2.79396 2.81236 2.84745 2.92202 2.96469 3.04960 3.05578 3.07947 3.12274 3.13052 3.22223 3.24063 3.25195 3.30330 3.40827 3.41542 3.53959 3.71436 3.71791 4.07673 4.09332 4.09923 4.13389 4.14600 4.15271 4.23293 4.32602 4.38018 4.39368 4.44895 4.50671 4.72288 4.87580 3-A. 0.0381 2.0057 0.0011 2.0060 -71.9527 -73.1026 -82.5848 4.8056 0.0032 -0.0103 3.9273 2.7774 -6.7047 4.8056 0.0032 -0.0103 -1.2347 11.6641 -0.0125 0.5168 -5.9060 0.0474 -0.0362 -1.1792 -0.0016 -0.0096 -2830.2887 -666.1403 -84.3876 129.0608 -0.0303 12.4427 -0.0632 0.0064 0.0005 -571.3379 -549.0691 -144.3039 -0.0326 0.0414 2.2789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5742,1.6367,-.0024;.9424,.4429,-.0013;-.499,.4583,-.0066;-2.4967,-.6982,-.0105;-3.1809,-1.957,-.0095;-4.5553,-2.0133,-.0144;-5.2524,-.7912,-.0205;-4.7048,.4443,-.022;-3.2688,.5252,-.0169;-2.5695,1.735,-.0179;-1.1715,1.7409,-.0127;-.4034,2.9475,-.0134;.9712,2.9083,-.0082;1.4462,-.5183,.0033;-2.5725,-2.856,-.0047;-5.0787,-2.9645,-.0137;-5.2956,1.3567,-.0268;-3.1156,2.6758,-.0226;-.9281,3.9001,-.018;1.5614,3.8194,-.0086;-1.1524,-.7113,-.0056; 0.000000 1.350710 0.000000 2.384688 1.441416 0.000000 4.692969 3.623397 2.308318 0.000000 5.960410 4.770874 3.609273 1.432777 0.000000 7.133943 6.021362 4.749988 2.442802 1.375488 0.000000 7.245521 6.316490 4.914913 2.757303 2.376983 1.406912 0.000000 6.391224 5.647145 4.205835 2.486206 2.844054 2.462152 1.351467 0.000000 4.969004 4.212027 2.770696 1.446716 2.483766 2.845807 2.380610 1.438196 0.000000 4.144937 3.742076 2.432552 2.434362 3.742366 4.241832 3.685074 2.495042 1.397445 0.000000 2.747748 2.480622 1.448257 2.775858 4.208635 5.054083 4.802621 3.763640 2.424214 1.398012 0.000000 2.372636 2.843266 2.490987 4.203872 5.636359 6.468896 6.122906 4.976655 3.752070 2.482308 1.430275 0.000000 1.407333 2.465564 2.857234 5.003298 6.396222 7.400260 7.240138 6.187728 4.863888 3.730064 2.440101 1.375228 0.000000 2.158809 1.085260 2.176593 3.946976 4.845661 6.184883 6.704164 6.225869 4.829162 4.604774 3.457865 3.928484 3.459371 0.000000 6.113843 4.820422 3.909461 2.159096 1.085528 2.154474 3.383099 3.929238 3.452134 4.591037 4.805638 6.195530 6.766411 4.649120 0.000000 8.089093 6.918404 5.717540 3.435605 2.148660 1.085782 2.180251 3.429325 3.931135 5.327506 6.116185 7.537253 8.431610 6.968433 2.508643 0.000000 6.875619 6.304622 4.880117 3.472346 3.931020 3.450348 2.148347 1.087000 2.190761 2.752278 4.142007 5.144361 6.456115 6.997775 5.016238 4.326678 0.000000 4.803596 4.631751 3.429879 3.430304 4.633272 4.905082 4.072570 2.739482 2.156054 1.087743 2.157185 2.725748 4.093452 5.568905 5.558367 5.972189 2.548061 0.000000 3.374204 3.930847 3.468499 4.858524 6.275483 6.937196 6.380283 5.119142 4.107234 2.716947 2.172901 1.087624 2.142761 5.016034 6.953354 8.021936 5.054155 2.506818 0.000000 2.182720 3.432757 3.942305 6.072590 7.473719 8.451825 8.227097 7.117285 5.846622 4.626976 3.433481 2.149609 1.085534 4.339221 7.851685 9.492776 7.285889 4.814799 2.490855 0.000000 3.598285 2.391697 1.339783 1.344332 2.380501 3.643446 4.100780 3.735641 2.451198 2.827201 2.452330 3.734660 4.196579 2.605764 2.572181 4.526943 4.630719 3.914944 4.616932 5.281270 0.000000 C13H7N(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.506,-.8502,0;2.3348,-1.523,-.0001;1.1238,-.7413,0;-1.1828,-.6542,.0001;-2.433,-1.354,0;-3.6256,-.6686,0;-3.5635,.7369,0;-2.4413,1.49,0;-1.1836,.7926,0;.0533,1.443,0;1.239,.7024,0;2.5322,1.3134,0;3.6741,.5471,0;2.2484,-2.6048,0;-2.3978,-2.439,0;-4.5757,-1.1941,-.0001;-2.4546,2.5769,0;.093,2.53,0;2.5964,2.3991,0;4.6593,1.003,0;-.0527,-1.3822,0; 2.1753348 0.4865674 0.3976280 2.0157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.42058 0.01102 0.04768 -0.00160 0.03146 0.01616 0.41307 0.00972 0.03692 0.00319 -0.00255 0.03511 0.01626 0.01292 0.00317 0.00783 0.01160 0.00016 0.00372 0.00781 0.01546 236.40470 6.19329 26.80283 -0.89885 17.68235 9.08188 232.18385 5.46372 20.75068 1.79148 -1.43356 19.73459 9.13730 28.88100 7.08636 17.49205 25.93388 0.36412 8.32346 17.46522 2.49696 84.35508 2.20992 9.56391 -0.32073 6.30950 3.24064 82.84897 1.94959 7.40436 0.63924 -0.51153 7.04179 3.26041 10.30546 2.52859 6.24160 9.25385 0.12993 2.97002 6.23203 0.89098 78.85612 2.06586 8.94046 -0.29982 5.89820 3.02939 77.44820 1.82250 6.92168 0.59757 -0.47819 6.58275 3.04787 9.63367 2.36376 5.83472 8.65061 0.12146 2.77641 5.82577 0.83290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.514735 0.113817 0.034788 0.017878 0.018363 -0.020816 0.526069 0.115667 0.051759 0.019498 0.015331 0.017197 -0.021350 0.007078 -0.002652 -0.005017 0.007385 0.004565 -0.002668 -0.004972 0.028998 -0.135354 0.006029 -0.003751 0.003044 -0.007048 0.098852 -0.143423 0.005804 -0.015597 -0.000141 0.003996 -0.007281 0.100061 0.006025 0.008559 0.018532 0.005630 -0.000630 0.008446 0.018520 0.001949 -0.379381 -0.119846 -0.031036 -0.020922 -0.011315 -0.078036 -0.382646 -0.121471 -0.036161 -0.019357 -0.019327 -0.009916 -0.078711 -0.013103 -0.005907 -0.013514 -0.013014 -0.003935 -0.005778 -0.013548 -0.030948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.616804 0.032369 -0.043587 -0.008465 -0.039936 -0.031414 -0.615408 0.036242 -0.041763 0.005305 -0.006958 -0.038655 -0.032162 0.016947 -0.001838 0.012715 0.016744 0.000693 -0.001964 0.012770 -0.005583 0.002442 0.000505 0.000081 -0.000036 -0.000278 -0.000259 -0.003214 -0.000688 -0.000048 0.000036 0.000034 0.000089 0.000172 0.000010 -0.000012 0.000002 -0.000048 -0.000005 0.000004 -0.000004 0.000040 -0.001446 -0.000090 -0.000055 0.000023 0.000171 0.000431 0.001911 -0.000052 0.000014 0.000011 -0.000013 -0.000060 -0.000369 0.000015 0.000027 0.000022 -0.000045 -0.000005 -0.000026 -0.000019 0.000001 0.5166 0.8562 -2.0E-4 -0.0018 0.0013 1.0 0.8562 -0.5166 0.0022 -0.5075 -0.3794 0.8869 -68.104 -50.91 119.014 -24.301 -18.166 42.467 -22.717 -16.982 39.699 1 C 13 -0.0023 0.0013 1.0 -0.2671 0.9637 -0.0019 0.9637 0.2671 0.0019 -0.1198 -0.0029 0.1228 -16.082 -0.395 16.477 -5.739 -0.141 5.88 -5.364 -0.132 5.496 2 C 13 0.5457 0.838 0.0018 -0.0018 -9.0E-4 1.0 0.838 -0.5457 0.001 -0.0321 -0.031 0.0632 -4.313 -4.165 8.477 -1.539 -1.486 3.025 -1.439 -1.389 2.828 3 C 13 8.0E-4 -7.0E-4 1.0 0.4129 0.9108 3.0E-4 0.9108 -0.4129 -0.001 -0.0209 -8.0E-4 0.0217 -2.808 -0.107 2.914 -1.002 -0.038 1.04 -0.936 -0.036 0.972 4 C 13 0.5903 0.8072 0.001 0.0039 -0.0041 1.0 0.8072 -0.5903 -0.0055 -0.0363 -0.0113 0.0476 -4.864 -1.519 6.383 -1.736 -0.542 2.278 -1.623 -0.507 2.129 5 C 13 0.0035 -0.0018 1.0 0.9709 0.2394 -0.003 -0.2394 0.9709 0.0026 -0.078 -0.0286 0.1066 -10.472 -3.833 14.304 -3.737 -1.368 5.104 -3.493 -1.278 4.771 6 C 13 0.511 0.8596 -0.0 0.0025 -0.0015 1.0 0.8596 -0.511 -0.0029 -0.5092 -0.3827 0.8919 -68.335 -51.349 119.683 -24.383 -18.323 42.706 -22.794 -17.128 39.922 7 C 13 0.003 -4.0E-4 1.0 -0.2875 0.9578 0.0013 0.9578 0.2875 -0.0027 -0.1215 -0.0051 0.1265 -16.3 -0.681 16.981 -5.816 -0.243 6.059 -5.437 -0.227 5.664 8 C 13 0.0065 0.0126 0.9999 0.4314 0.9021 -0.0142 0.9021 -0.4314 -5.0E-4 -0.0362 -0.0356 0.0717 -4.853 -4.773 9.626 -1.731 -1.703 3.435 -1.619 -1.592 3.211 9 C 13 -9.0E-4 -3.0E-4 1.0 -0.2451 0.9695 1.0E-4 0.9695 0.2451 9.0E-4 -0.0194 -0.0015 0.0208 -2.597 -0.199 2.796 -0.927 -0.071 0.998 -0.866 -0.066 0.933 10 C 13 -9.0E-4 3.0E-4 1.0 0.4292 0.9032 2.0E-4 0.9032 -0.4292 0.001 -0.0193 7.0E-4 0.0186 -2.594 0.093 2.501 -0.925 0.033 0.892 -0.865 0.031 0.834 11 C 13 0.5908 0.8068 -2.0E-4 -0.0015 0.0013 1.0 0.8068 -0.5908 0.0019 -0.0356 -0.0099 0.0455 -4.776 -1.331 6.106 -1.704 -0.475 2.179 -1.593 -0.444 2.037 12 C 13 -0.002 0.0017 1.0 0.9705 0.2412 0.0016 -0.2412 0.9705 -0.0021 -0.0787 -0.0293 0.1081 -10.562 -3.938 14.5 -3.769 -1.405 5.174 -3.523 -1.313 4.837 13 C 13 6.0E-4 -0.0013 1.0 -0.696 0.718 0.0013 0.718 0.696 5.0E-4 -0.0131 -0.0104 0.0235 -6.991 -5.551 12.542 -2.495 -1.981 4.475 -2.332 -1.852 4.184 14 H 1 0.0029 -0.0015 1.0 0.9875 0.1578 -0.0027 -0.1578 0.9875 0.0019 -0.0059 -0.0029 0.0089 -3.152 -1.572 4.723 -1.125 -0.561 1.685 -1.051 -0.524 1.575 15 H 1 0.0018 -0.0014 1.0 0.9164 -0.4003 -0.0022 0.4003 0.9164 6.0E-4 -0.0135 -0.0106 0.0241 -7.211 -5.641 12.851 -2.573 -2.013 4.586 -2.405 -1.882 4.287 16 H 1 0.0015 0.0011 1.0 -0.6884 0.7254 2.0E-4 0.7254 0.6884 -0.0018 -0.013 -0.0103 0.0233 -6.944 -5.474 12.418 -2.478 -1.953 4.431 -2.316 -1.826 4.142 17 H 1 4.0E-4 0.0015 1.0 -0.1299 0.9915 -0.0014 0.9915 0.1299 -6.0E-4 -0.0039 -7.0E-4 0.0047 -2.1 -0.385 2.484 -0.749 -0.137 0.886 -0.7 -0.128 0.829 18 H 1 -3.0E-4 0.0018 1.0 0.9856 0.1691 0.0 -0.1691 0.9856 -0.0018 -0.0058 -0.003 0.0088 -3.083 -1.603 4.686 -1.1 -0.572 1.672 -1.028 -0.535 1.563 19 H 1 -9.0E-4 0.001 1.0 0.9157 -0.4019 0.0012 0.4019 0.9157 -5.0E-4 -0.0135 -0.0106 0.0241 -7.229 -5.643 12.872 -2.579 -2.014 4.593 -2.411 -1.882 4.294 20 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 -0.039169058 -0.001164909 -0.000319996 0.023426528 -0.018576065 0.000337706 -0.042823552 -0.036945434 -0.000281661 0.051175612 0.014695592 -0.000023936 0.021064258 -0.006597485 0.000301715 -0.029256018 -0.007808957 -0.000063357 0.034847720 0.002151872 -0.000006232 -0.025345504 0.009745563 -0.000192996 -0.008007833 0.004666431 0.000119877 -0.002627095 0.003793267 0.000035864 -0.000532521 0.014490244 -0.000004354 -0.011414869 0.002878487 -0.000122375 0.029880201 0.012789270 0.000236104 -0.006621630 0.005984009 -0.000111160 -0.004862807 0.008689430 -0.000040690 0.006974058 0.005547925 -0.000042319 0.003880146 -0.006260137 0.000078810 0.004532252 -0.007731245 0.000013005 0.006469005 -0.006355759 0.000080934 -0.006684976 -0.005518847 -0.000068124 -0.004903917 0.011526749 0.000073185 0.051175612 0.014930377 2.0142 2.0140 11 -554.206015309 2.0140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.33570 0.00172 0.05016 -0.00046 0.03531 0.00903 0.34077 0.00506 0.04434 0.00426 -0.00192 0.04070 0.00873 0.01341 0.00356 0.00925 0.01244 0.00014 0.00414 0.00913 0.01850 188.69486 0.96831 28.19748 -0.25632 19.85017 5.07711 191.54315 2.84374 24.92252 2.39427 -1.07928 22.87753 4.90668 29.97767 7.96210 20.67256 27.79438 0.30232 9.25245 20.41219 2.98854 67.33102 0.34552 10.06156 -0.09146 7.08303 1.81164 68.34736 1.01472 8.89298 0.85434 -0.38511 8.16327 1.75083 10.69678 2.84108 7.37648 9.91773 0.10787 3.30150 7.28358 1.06639 62.94183 0.32299 9.40567 -0.08550 6.62130 1.69354 63.89192 0.94857 8.31326 0.79864 -0.36001 7.63112 1.63669 9.99948 2.65587 6.89562 9.27121 0.10084 3.08628 6.80877 0.99687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.501847 0.109238 0.041119 0.018958 0.023644 -0.017648 0.595014 0.101185 0.055040 0.020671 0.015097 0.015418 -0.021853 0.007519 -0.002643 -0.005274 0.004997 0.004382 -0.003000 -0.003369 0.027060 -0.093160 0.006035 -0.004149 0.001918 -0.010840 0.094883 -0.186901 0.014300 -0.018955 -0.000011 0.003538 -0.003912 0.098136 0.005239 0.009049 0.018424 0.007827 -0.000251 0.009152 0.016401 -0.001808 -0.408687 -0.115273 -0.036970 -0.020876 -0.012804 -0.077234 -0.408113 -0.115485 -0.036084 -0.020660 -0.018635 -0.011506 -0.076283 -0.012757 -0.006406 -0.013150 -0.012824 -0.004131 -0.006152 -0.013033 -0.025252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.665176 0.032820 -0.049543 -0.009412 -0.040859 -0.027685 -0.616357 0.043411 -0.040004 0.006298 -0.007466 -0.040781 -0.018321 0.016099 -0.002226 0.012096 0.016265 0.000807 -0.001392 0.013642 -0.005329 -0.000022 0.000001 -0.000005 0.000000 0.000003 0.000003 0.000037 0.000001 -0.000000 -0.000001 0.000000 0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000010 0.000005 0.000004 -0.000000 -0.000003 -0.000001 -0.000021 -0.000002 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 0.000001 0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000001 0.000002 PT5462.400S 2020-01-30T16:07:24.000 -14.32999 -10.23722 -10.23361 -10.22054 -10.21950 -10.21638 -10.21529 -10.21290 -10.21104 -10.21027 -10.21000 -10.20653 -10.20284 -10.19815 -0.95023 -0.86725 -0.85313 -0.81062 -0.76713 -0.75179 -0.73167 -0.66226 -0.62813 -0.61362 -0.60224 -0.55220 -0.52077 -0.51245 -0.48287 -0.45807 -0.45125 -0.44903 -0.43569 -0.42440 -0.42212 -0.40191 -0.38025 -0.37518 -0.36894 -0.33346 -0.31665 -0.26790 -0.26522 -0.25407 -0.25022 -0.24116 -0.21757 -0.08001 -0.02348 -0.00541 0.02414 0.05662 0.10200 0.11327 0.12047 0.14472 0.14587 0.16105 0.16890 0.17649 0.20148 0.21315 0.24767 0.25219 0.28110 0.29881 0.31288 0.31524 0.32243 0.34529 0.36198 0.42557 0.44356 0.44781 0.48160 0.49400 0.49805 0.50945 0.51511 0.51694 0.53109 0.53862 0.54707 0.55074 0.56430 0.57386 0.58160 0.59068 0.59456 0.60482 0.60877 0.61711 0.62060 0.62425 0.62782 0.64155 0.64584 0.67322 0.67863 0.71872 0.72244 0.72295 0.72381 0.76690 0.78666 0.80749 0.81600 0.81935 0.82226 0.83112 0.84638 0.85264 0.85957 0.90419 0.91308 0.91396 0.92391 0.95521 0.96991 0.97971 1.03010 1.04707 1.06091 1.06892 1.08040 1.13383 1.14842 1.21344 1.21677 1.22173 1.22199 1.24383 1.26252 1.30365 1.31760 1.33499 1.34949 1.35158 1.36299 1.38182 1.39067 1.40028 1.43085 1.45962 1.46540 1.47936 1.48261 1.53674 1.61884 1.67674 1.70224 1.71748 1.72701 1.75938 1.77598 1.79149 1.79554 1.80638 1.80888 1.81382 1.83439 1.87445 1.89596 1.89671 1.92120 1.93142 1.93962 1.95339 1.95863 2.01976 2.04195 2.04674 2.05324 2.08343 2.08956 2.10461 2.15580 2.21078 2.21631 2.22358 2.25073 2.26741 2.27853 2.28402 2.30562 2.30975 2.34028 2.36890 2.40053 2.40492 2.42740 2.43542 2.45024 2.47045 2.48181 2.49056 2.49546 2.53590 2.56198 2.56249 2.57808 2.59589 2.60431 2.63041 2.65073 2.66345 2.67373 2.69878 2.70770 2.74642 2.75049 2.77605 2.79075 2.83151 2.87416 2.91097 2.99251 3.03434 3.07303 3.09922 3.13752 3.16989 3.25279 3.26680 3.30111 3.31602 3.43904 3.44492 3.58230 3.72762 3.73946 4.07406 4.09131 4.09985 4.12671 4.14619 4.15702 4.23229 4.36554 4.38761 4.40334 4.47769 4.52065 4.71864 4.88603 -14.32992 -10.23590 -10.23372 -10.21550 -10.21490 -10.21302 -10.21016 -10.21008 -10.20952 -10.20710 -10.20518 -10.20433 -10.20167 -10.19865 -0.94932 -0.85912 -0.84652 -0.80391 -0.76181 -0.74532 -0.72112 -0.65747 -0.61586 -0.61053 -0.59746 -0.54666 -0.50848 -0.50644 -0.47615 -0.45044 -0.44521 -0.44216 -0.42746 -0.42384 -0.41705 -0.39262 -0.37397 -0.37123 -0.36351 -0.33094 -0.31215 -0.26656 -0.25960 -0.24862 -0.21495 -0.08406 -0.08189 -0.07843 -0.01489 -0.00430 0.02481 0.06865 0.10429 0.11735 0.12321 0.14800 0.15277 0.16247 0.17050 0.17848 0.20426 0.21586 0.25308 0.25789 0.28323 0.30457 0.31674 0.32202 0.33322 0.34898 0.37413 0.43004 0.45393 0.46014 0.48749 0.49480 0.50427 0.51750 0.52013 0.53095 0.53641 0.54889 0.55386 0.55617 0.57465 0.58025 0.58622 0.59130 0.60195 0.61627 0.62006 0.62540 0.62855 0.63660 0.64198 0.65028 0.65890 0.68380 0.68558 0.72041 0.72467 0.73431 0.73514 0.76857 0.78823 0.80993 0.81753 0.82182 0.82575 0.83372 0.84971 0.85577 0.86250 0.90988 0.91294 0.91589 0.92835 0.96005 0.97411 0.98738 1.03590 1.05175 1.06432 1.07622 1.08642 1.13825 1.15463 1.21577 1.21810 1.22437 1.22474 1.25175 1.26523 1.30725 1.32084 1.34420 1.35202 1.35500 1.36568 1.38502 1.39404 1.40639 1.43441 1.46340 1.46844 1.51313 1.51738 1.54198 1.62046 1.68133 1.70878 1.72969 1.74428 1.77554 1.77936 1.79603 1.79714 1.81434 1.81824 1.82494 1.83820 1.87868 1.89835 1.89950 1.92427 1.93887 1.95207 1.95578 1.97035 2.02891 2.06248 2.06492 2.07453 2.08889 2.09876 2.10771 2.16302 2.21526 2.21895 2.22589 2.25448 2.26989 2.28191 2.29245 2.30637 2.32471 2.34293 2.37453 2.40739 2.40773 2.43112 2.43844 2.45696 2.47466 2.48773 2.49709 2.49910 2.54000 2.56499 2.57064 2.58185 2.60471 2.60853 2.63593 2.65548 2.66816 2.67983 2.70187 2.71061 2.74893 2.75584 2.78129 2.79600 2.83991 2.88444 2.91501 3.00500 3.03800 3.07966 3.10333 3.14435 3.17542 3.25692 3.26973 3.30369 3.31963 3.44364 3.45055 3.58544 3.73364 3.74677 4.07499 4.10088 4.11803 4.13998 4.14932 4.16087 4.23697 4.37653 4.39421 4.40418 4.48379 4.52243 4.72535 4.88945 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5439 0.8391 0.0 -0.0 -0.0 1.0 0.8391 -0.5439 -0.0 -0.5243 -0.4087 0.933 -70.36 -54.842 125.202 -25.106 -19.569 44.675 -23.47 -18.293 41.763 1 C 13 -0.0 -0.0 1.0 -0.2795 0.9602 0.0 0.9602 0.2795 0.0 -0.1153 -0.0035 0.1188 -15.469 -0.472 15.941 -5.52 -0.168 5.688 -5.16 -0.157 5.317 2 C 13 -2.0E-4 -5.0E-4 1.0 0.5406 0.8413 5.0E-4 0.8413 -0.5406 -1.0E-4 -0.037 -0.036 0.073 -4.961 -4.829 9.79 -1.77 -1.723 3.493 -1.655 -1.611 3.265 3 C 13 -0.0 0.0 1.0 0.4055 0.9141 -0.0 0.9141 -0.4055 0.0 -0.0209 -0.0023 0.0231 -2.801 -0.303 3.104 -1.0 -0.108 1.108 -0.934 -0.101 1.035 4 C 13 0.5528 0.8333 0.0 -1.0E-4 0.0 1.0 0.8333 -0.5528 1.0E-4 -0.0379 -0.0128 0.0507 -5.092 -1.718 6.81 -1.817 -0.613 2.43 -1.698 -0.573 2.272 5 C 13 -0.0 -0.0 1.0 0.974 0.2266 0.0 -0.2266 0.974 -0.0 -0.0772 -0.0241 0.1013 -10.364 -3.233 13.597 -3.698 -1.154 4.852 -3.457 -1.078 4.535 6 C 13 0.4819 0.8763 0.0 -0.0 0.0 1.0 0.8763 -0.4819 0.0 -0.5258 -0.4081 0.9339 -70.562 -54.765 125.327 -25.178 -19.541 44.72 -23.537 -18.268 41.805 7 C 13 -0.0 0.0 1.0 -0.3825 0.9239 -0.0 0.9239 0.3825 0.0 -0.1155 -0.0037 0.1192 -15.497 -0.493 15.99 -5.53 -0.176 5.706 -5.169 -0.164 5.334 8 C 13 0.4006 0.9162 -2.0E-4 1.0E-4 2.0E-4 1.0 0.9162 -0.4006 -0.0 -0.0364 -0.0361 0.0725 -4.891 -4.842 9.733 -1.745 -1.728 3.473 -1.631 -1.615 3.247 9 C 13 0.0 0.0 1.0 -0.2701 0.9628 -0.0 0.9628 0.2701 -0.0 -0.0207 -0.0018 0.0224 -2.772 -0.239 3.011 -0.989 -0.085 1.074 -0.925 -0.08 1.004 10 C 13 -0.0 0.0 1.0 0.4404 0.8978 -0.0 0.8978 -0.4404 0.0 -0.0186 -1.0E-4 0.0188 -2.501 -0.017 2.517 -0.892 -0.006 0.898 -0.834 -0.006 0.84 11 C 13 0.6202 0.7844 -0.0 -1.0E-4 1.0E-4 1.0 0.7844 -0.6202 1.0E-4 -0.0362 -0.0115 0.0477 -4.852 -1.544 6.396 -1.731 -0.551 2.282 -1.618 -0.515 2.133 12 C 13 -0.0 -0.0 1.0 0.989 0.1477 0.0 -0.1477 0.989 -0.0 -0.0763 -0.0246 0.1009 -10.236 -3.299 13.536 -3.653 -1.177 4.83 -3.415 -1.101 4.515 13 C 13 1.0E-4 -1.0E-4 1.0 -0.6817 0.7317 1.0E-4 0.7317 0.6817 0.0 -0.0128 -0.0098 0.0225 -6.807 -5.208 12.014 -2.429 -1.858 4.287 -2.271 -1.737 4.008 14 H 1 -0.0 -0.0 1.0 0.9835 0.1809 1.0E-4 -0.1809 0.9835 0.0 -0.0064 -0.0031 0.0095 -3.418 -1.629 5.047 -1.22 -0.581 1.801 -1.14 -0.543 1.683 15 H 1 -1.0E-4 0.0 1.0 0.9219 -0.3874 0.0 0.3874 0.9219 0.0 -0.0131 -0.0104 0.0235 -7.016 -5.526 12.542 -2.504 -1.972 4.475 -2.34 -1.843 4.184 16 H 1 -1.0E-4 1.0E-4 1.0 0.7371 -0.6758 1.0E-4 0.6758 0.7371 -0.0 -0.0128 -0.0099 0.0227 -6.842 -5.29 12.132 -2.441 -1.888 4.329 -2.282 -1.765 4.047 17 H 1 0.0 0.0 1.0 -0.1668 0.986 -0.0 0.986 0.1668 -0.0 -0.0041 -4.0E-4 0.0045 -2.204 -0.207 2.411 -0.787 -0.074 0.86 -0.735 -0.069 0.804 18 H 1 -1.0E-4 -0.0 1.0 0.9937 0.1124 1.0E-4 -0.1124 0.9937 0.0 -0.0062 -0.0032 0.0093 -3.283 -1.685 4.967 -1.171 -0.601 1.772 -1.095 -0.562 1.657 19 H 1 0.0 -0.0 1.0 0.8907 -0.4546 -0.0 0.4546 0.8907 0.0 -0.013 -0.0103 0.0234 -6.954 -5.512 12.465 -2.481 -1.967 4.448 -2.319 -1.839 4.158 20 H 1 0.0519 1.9097 0.0000 1.9104 -72.7550 -72.3078 -82.2857 5.3120 0.0003 -0.0000 3.0278 3.4750 -6.5028 5.3120 0.0003 -0.0000 1.6052 10.8417 0.0000 -0.7152 -3.1447 -0.0006 -0.0622 -1.3711 -0.0003 0.0000 -2744.7414 -665.1761 -83.9294 141.2312 0.0063 9.7517 -0.0002 0.0003 -0.0001 -557.8455 -531.9336 -144.8678 0.0015 0.0006 2.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -554.2060153 2.013966 0. 2.000107 5.195E-9 1.381E-4 -1.2178255,6.0524235,-4.834598,1.5527161,0.0090115,-0.0254692 C01 [X(C13H7N1)] -0.3834264 0.6464667 -0.0032581 -0.000010378 0.000104122 -0.000002847 0.000079326 0.000187225 0.000009789 0.000001822 -0.000412084 -0.000013834 -0.000473667 -0.000324179 -0.000009844 0.000164353 -0.000010489 -0.000001762 -0.000074922 0.000294931 0.000001915 -0.000181799 -0.000215419 -0.000001384 0.000238193 0.000027954 0.000001769 0.000012061 0.000201504 0.000000387 -0.000015164 -0.000168696 0.000003544 0.000043941 0.000217340 0.000003320 -0.000210498 0.000079654 -0.000000714 0.000151082 -0.000206996 0.000000977 -0.000081795 -0.000056720 -0.000002207 0.000041908 0.000085874 0.000000940 0.000005898 -0.000049975 0.000000245 -0.000046085 -0.000010685 0.000000137 0.000012958 0.000017771 -0.000001202 0.000064870 -0.000020463 0.000000394 -0.000014917 0.000061448 -0.000000435 0.000292811 0.000197882 0.000010813 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5742,1.6367,-.0024;.9424,.4429,-.0013;-.499,.4583,-.0066;-2.4967,-.6982,-.0105;-3.1809,-1.957,-.0095;-4.5553,-2.0133,-.0144;-5.2524,-.7912,-.0205;-4.7048,.4443,-.022;-3.2688,.5252,-.0169;-2.5695,1.735,-.0179;-1.1715,1.7409,-.0127;-.4034,2.9475,-.0134;.9712,2.9083,-.0082;1.4462,-.5183,.0033;-2.5725,-2.856,-.0047;-5.0787,-2.9645,-.0137;-5.2956,1.3567,-.0268;-3.1156,2.6758,-.0226;-.9281,3.9001,-.018;1.5614,3.8194,-.0086;-1.1524,-.7113,-.0056; Gaussian 16 GINC-DEPAZ12 ZGHIDA acridine-H2+.c5.q0.m3 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5742,1.6367,-.0024;.9424,.4429,-.0013;-.499,.4583,-.0066;-2.4967,-.6982,-.0105;-3.1809,-1.957,-.0095;-4.5553,-2.0133,-.0144;-5.2524,-.7912,-.0205;-4.7048,.4443,-.022;-3.2688,.5252,-.0169;-2.5695,1.735,-.0179;-1.1715,1.7409,-.0127;-.4034,2.9475,-.0134;.9712,2.9083,-.0082;1.4462,-.5183,.0033;-2.5725,-2.856,-.0047;-5.0787,-2.9645,-.0137;-5.2956,1.3567,-.0268;-3.1156,2.6758,-.0226;-.9281,3.9001,-.018;1.5614,3.8194,-.0086;-1.1524,-.7113,-.0056; acridine-H2+.c5.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3507 1.4073 1.4414 1.0853 1.4483 1.3398 1.4328 1.4467 1.3443 1.3755 1.0855 1.4069 1.0858 1.3515 1.4382 1.087 1.3974 1.398 1.0877 1.4303 1.3752 1.0876 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 126.7367 117.2788 124.4453 118.2759 118.2844 118.5768 123.1387 119.2121 117.9694 122.8185 120.8716 117.3784 121.7501 117.3589 121.1668 121.4743 126.394 117.1261 123.1669 119.7071 119.0374 117.7117 123.2509 120.2693 119.8363 119.8945 117.4304 119.8481 122.7215 120.8479 118.6751 120.477 117.0042 121.6947 121.3011 118.6313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0046 -179.9984 0.0006 -179.9992 0.0065 -179.9999 -179.9992 -0.0057 179.9956 -0.005 0.0023 -179.9982 -179.9991 -0.0058 0.0001 179.997 -179.9944 0.0025 0.0013 -179.9974 179.9956 -0.0031 -179.9994 0.0062 -0.0019 179.9987 -179.9986 0.0019 0.0025 -179.9981 -0.0011 179.9984 -0.0008 179.9978 179.9997 -0.0017 -0.0005 -179.9991 -179.9991 0.0023 0.0009 -179.9985 179.9995 0.0001 0.001 -179.9987 -179.9996 0.0007 0.0013 -179.9989 -179.999 0.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01402 0.01521 0.01571 0.01657 0.01816 0.01870 0.01937 0.02072 0.02135 0.02250 0.02467 0.02515 0.02612 0.02873 0.02972 0.03039 0.03111 0.03266 0.10172 0.10613 0.10820 0.10967 0.11639 0.11833 0.12112 0.17029 0.17541 0.18350 0.18750 0.19423 0.19807 0.20088 0.20488 0.21988 0.23479 0.25140 0.29442 0.33847 0.34508 0.35097 0.35682 0.35806 0.35903 0.36029 0.36352 0.36470 0.36589 0.39652 0.41319 0.41355 0.43941 0.49092 0.49678 0.50269 0.52127 0.52580 0.54809 Angle between quadratic step and forces= 24.94 degrees. 1 2 0.00029312 0.00000012 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.55247 2.65947 2.72388 2.05084 2.73681 2.53182 2.70756 2.73390 2.54042 2.59930 2.05135 2.65868 2.05183 2.55390 2.71780 2.05413 2.64079 2.64186 2.05554 2.70283 2.59880 2.05531 2.05136 2.21197 2.04690 2.17198 2.06430 2.06445 2.06956 2.14918 2.08064 2.05895 2.14359 2.10961 2.04864 2.12494 2.04830 2.11476 2.12013 2.20599 2.04424 2.14967 2.08928 2.07759 2.05446 2.15113 2.09909 2.09154 2.09255 2.04955 2.09174 2.14189 2.10919 2.07127 2.10272 2.04211 2.12397 2.11710 2.07051 -0.00008 -3.14156 0.00001 -3.14158 0.00011 -3.14159 -3.14158 -0.00010 3.14152 -0.00009 0.00004 -3.14156 -3.14158 -0.00010 0.00000 3.14154 -3.14150 0.00004 0.00002 -3.14155 3.14152 -0.00005 -3.14158 0.00011 -0.00003 3.14157 -3.14157 0.00003 0.00004 -3.14156 -0.00002 3.14156 -0.00001 3.14155 3.14159 -0.00003 -0.00001 -3.14158 -3.14158 0.00004 0.00002 -3.14157 3.14158 0.00000 0.00002 -3.14157 -3.14158 0.00001 0.00002 -3.14157 -3.14158 0.00001 0.00001 -0.00010 0.00001 0.00001 0.00014 -0.00011 -0.00022 0.00002 0.00029 0.00009 -0.00005 -0.00010 0.00004 0.00014 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00011 -0.00005 0.00004 -0.00002 0.00007 0.00006 -0.00014 -0.00008 0.00009 -0.00001 0.00008 0.00002 -0.00010 -0.00004 -0.00007 0.00010 0.00009 -0.00007 -0.00001 -0.00013 0.00007 -0.00008 0.00001 -0.00007 0.00002 0.00005 0.00008 -0.00002 -0.00006 -0.00005 0.00002 0.00002 -0.00004 0.00007 -0.00003 0.00004 0.00003 -0.00007 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00030 0.00016 0.00006 0.00067 -0.00056 -0.00083 0.00006 0.00083 0.00032 -0.00015 -0.00043 0.00015 0.00044 -0.00030 0.00007 -0.00007 -0.00008 0.00005 -0.00012 0.00029 -0.00016 0.00013 -0.00017 0.00035 0.00076 -0.00111 -0.00042 0.00037 0.00006 0.00047 0.00003 -0.00050 -0.00031 -0.00044 0.00075 0.00040 -0.00055 0.00015 -0.00057 0.00040 -0.00070 0.00030 -0.00040 0.00013 0.00027 0.00035 -0.00006 -0.00029 -0.00036 0.00016 0.00020 -0.00019 0.00056 -0.00037 0.00027 0.00035 -0.00062 0.00032 0.00008 -0.00003 -0.00001 -0.00001 -0.00011 -0.00000 -0.00001 0.00010 0.00008 0.00009 -0.00004 -0.00003 -0.00002 0.00010 -0.00000 0.00005 -0.00010 -0.00004 -0.00002 -0.00005 0.00008 0.00005 -0.00001 -0.00011 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00007 -0.00030 0.00016 0.00006 0.00067 -0.00056 -0.00083 0.00006 0.00083 0.00032 -0.00015 -0.00043 0.00015 0.00044 -0.00030 0.00007 -0.00007 -0.00008 0.00005 -0.00012 0.00029 -0.00016 0.00013 -0.00017 0.00035 0.00076 -0.00111 -0.00042 0.00037 0.00006 0.00047 0.00003 -0.00050 -0.00031 -0.00044 0.00075 0.00040 -0.00055 0.00015 -0.00057 0.00040 -0.00070 0.00030 -0.00040 0.00013 0.00027 0.00035 -0.00006 -0.00029 -0.00036 0.00016 0.00020 -0.00019 0.00056 -0.00037 0.00027 0.00035 -0.00062 0.00032 0.00008 -0.00003 -0.00001 -0.00001 -0.00011 -0.00000 -0.00001 0.00010 0.00008 0.00009 -0.00004 -0.00003 -0.00002 0.00010 -0.00000 0.00005 -0.00010 -0.00004 -0.00002 -0.00005 0.00008 0.00005 -0.00001 -0.00011 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 2.55240 2.65918 2.72404 2.05091 2.73748 2.53126 2.70672 2.73396 2.54125 2.59961 2.05120 2.65825 2.05198 2.55434 2.71750 2.05420 2.64072 2.64178 2.05559 2.70271 2.59909 2.05515 2.05150 2.21180 2.04725 2.17274 2.06319 2.06403 2.06992 2.14923 2.08111 2.05899 2.14308 2.10929 2.04820 2.12569 2.04870 2.11421 2.12027 2.20543 2.04464 2.14896 2.08958 2.07720 2.05459 2.15140 2.09945 2.09148 2.09226 2.04919 2.09190 2.14209 2.10900 2.07183 2.10235 2.04238 2.12432 2.11649 2.07083 -0.00000 -3.14159 0.00000 -3.14159 -0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -0.00000 -3.14159 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000060 0.001330 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.059298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3507 1.4073 1.4414 1.0853 1.4483 1.3398 1.4328 1.4467 1.3443 1.3755 1.0855 1.4069 1.0858 1.3515 1.4382 1.087 1.3974 1.398 1.0877 1.4303 1.3752 1.0876 1.0855 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 126.7367 117.2788 124.4453 118.2759 118.2844 118.5768 123.1387 119.2121 117.9694 122.8185 120.8716 117.3784 121.7501 117.3589 121.1668 121.4743 126.394 117.1261 123.1669 119.7071 119.0374 117.7117 123.2509 120.2693 119.8363 119.8945 117.4304 119.8481 122.7215 120.8479 118.6751 120.477 117.0042 121.6947 121.3011 118.6313 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0046 -179.9984 0.0006 -179.9992 0.0065 -179.9999 180.0008 -0.0057 -180.0044 -0.005 0.0023 180.0018 180.0009 -0.0058 0.0001 179.997 180.0056 0.0025 0.0013 180.0026 -180.0044 -0.0031 -179.9994 0.0062 -0.0019 -180.0013 180.0014 0.0019 0.0025 180.0019 -0.0011 -180.0016 -0.0008 -180.0022 179.9997 -0.0017 -0.0005 180.0009 180.0009 0.0023 0.0009 -179.9985 179.9995 0.0001 0.001 180.0013 180.0004 0.0007 0.0013 -179.9989 180.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 47 45 745.9070614503 21 21 21 1.00e+00 60 F 0.000000 1.350710 0.000000 2.384688 1.441416 0.000000 4.692969 3.623397 2.308318 0.000000 5.960410 4.770874 3.609273 1.432777 0.000000 7.133943 6.021362 4.749988 2.442802 1.375488 0.000000 7.245521 6.316490 4.914913 2.757303 2.376983 1.406912 0.000000 6.391224 5.647145 4.205835 2.486206 2.844054 2.462152 1.351467 0.000000 4.969004 4.212027 2.770696 1.446716 2.483766 2.845807 2.380610 1.438196 0.000000 4.144937 3.742076 2.432552 2.434362 3.742366 4.241832 3.685074 2.495042 1.397445 0.000000 2.747748 2.480622 1.448257 2.775858 4.208635 5.054083 4.802621 3.763640 2.424214 1.398012 0.000000 2.372636 2.843266 2.490987 4.203872 5.636359 6.468896 6.122906 4.976655 3.752070 2.482308 1.430275 0.000000 1.407333 2.465564 2.857234 5.003298 6.396222 7.400260 7.240138 6.187728 4.863888 3.730064 2.440101 1.375228 0.000000 2.158809 1.085260 2.176593 3.946976 4.845661 6.184883 6.704164 6.225869 4.829162 4.604774 3.457865 3.928484 3.459371 0.000000 6.113843 4.820422 3.909461 2.159096 1.085528 2.154474 3.383099 3.929238 3.452134 4.591037 4.805638 6.195530 6.766411 4.649120 0.000000 8.089093 6.918404 5.717540 3.435605 2.148660 1.085782 2.180251 3.429325 3.931135 5.327506 6.116185 7.537253 8.431610 6.968433 2.508643 0.000000 6.875619 6.304622 4.880117 3.472346 3.931020 3.450348 2.148347 1.087000 2.190761 2.752278 4.142007 5.144361 6.456115 6.997775 5.016238 4.326678 0.000000 4.803596 4.631751 3.429879 3.430304 4.633272 4.905082 4.072570 2.739482 2.156054 1.087743 2.157185 2.725748 4.093452 5.568905 5.558367 5.972189 2.548061 0.000000 3.374204 3.930847 3.468499 4.858524 6.275483 6.937196 6.380283 5.119142 4.107234 2.716947 2.172901 1.087624 2.142761 5.016034 6.953354 8.021936 5.054155 2.506818 0.000000 2.182720 3.432757 3.942305 6.072590 7.473719 8.451825 8.227097 7.117285 5.846622 4.626976 3.433481 2.149609 1.085534 4.339221 7.851685 9.492776 7.285889 4.814799 2.490855 0.000000 3.598285 2.391697 1.339783 1.344332 2.380501 3.643446 4.100780 3.735641 2.451198 2.827201 2.452330 3.734660 4.196579 2.605764 2.572181 4.526943 4.630719 3.914944 4.616932 5.281270 0.000000 C13H7N(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.506,-.8502,0;2.3348,-1.523,-.0001;1.1238,-.7413,0;-1.1828,-.6542,.0001;-2.433,-1.354,0;-3.6256,-.6686,0;-3.5635,.7369,0;-2.4413,1.49,0;-1.1836,.7926,0;.0533,1.443,0;1.239,.7024,0;2.5322,1.3134,0;3.6741,.5471,0;2.2484,-2.6048,0;-2.3978,-2.439,0;-4.5757,-1.1941,-.0001;-2.4546,2.5769,0;.093,2.53,0;2.5964,2.3991,0;4.6593,1.003,0;-.0527,-1.3822,0; 2.1753348 0.4865674 0.3976280 1 -554.206015309 2.0140 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=916754477. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.77D-14 1.52D-09 XBig12= 9.63D+02 1.63D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.77D-14 1.52D-09 XBig12= 1.32D+02 1.56D+00. 63 vectors produced by pass 2 Test12= 2.77D-14 1.52D-09 XBig12= 2.27D+00 3.18D-01. 63 vectors produced by pass 3 Test12= 2.77D-14 1.52D-09 XBig12= 2.17D-02 2.92D-02. 63 vectors produced by pass 4 Test12= 2.77D-14 1.52D-09 XBig12= 1.99D-04 3.47D-03. 63 vectors produced by pass 5 Test12= 2.77D-14 1.52D-09 XBig12= 1.25D-06 1.54D-04. 59 vectors produced by pass 6 Test12= 2.77D-14 1.52D-09 XBig12= 3.46D-09 5.71D-06. 23 vectors produced by pass 7 Test12= 2.77D-14 1.52D-09 XBig12= 1.24D-11 2.77D-07. 3 vectors produced by pass 8 Test12= 2.77D-14 1.52D-09 XBig12= 4.46D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 463 with 66 vectors. Isotropic polarizability for W= 0.000000 144.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.638 3.458 142.055 0.001 0.000 44.900 432.902 2.003 281.787 0.001 0.000 72.088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.33570 0.00172 0.05016 -0.00046 0.03531 0.00903 0.34077 0.00506 0.04434 0.00426 -0.00192 0.04070 0.00873 0.01341 0.00356 0.00925 0.01244 0.00014 0.00414 0.00913 0.01850 188.69484 0.96840 28.19745 -0.25632 19.85017 5.07711 191.54305 2.84383 24.92249 2.39430 -1.07929 22.87754 4.90667 29.97762 7.96210 20.67256 27.79432 0.30230 9.25244 20.41220 2.98854 67.33101 0.34555 10.06155 -0.09146 7.08303 1.81164 68.34732 1.01475 8.89296 0.85435 -0.38512 8.16328 1.75082 10.69676 2.84107 7.37648 9.91770 0.10787 3.30150 7.28358 1.06639 62.94183 0.32302 9.40566 -0.08550 6.62130 1.69354 63.89188 0.94860 8.31325 0.79865 -0.36001 7.63113 1.63669 9.99946 2.65587 6.89563 9.27119 0.10084 3.08628 6.80878 0.99687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.501847 0.109238 0.041119 0.018958 0.023644 -0.017648 0.595015 0.101185 0.055040 0.020671 0.015097 0.015418 -0.021853 0.007519 -0.002643 -0.005274 0.004996 0.004382 -0.003000 -0.003369 0.027060 -0.093160 0.006035 -0.004149 0.001918 -0.010840 0.094883 -0.186901 0.014300 -0.018955 -0.000011 0.003538 -0.003912 0.098136 0.005239 0.009049 0.018424 0.007827 -0.000251 0.009152 0.016401 -0.001808 -0.408687 -0.115273 -0.036970 -0.020876 -0.012804 -0.077234 -0.408114 -0.115484 -0.036084 -0.020659 -0.018635 -0.011506 -0.076283 -0.012758 -0.006406 -0.013150 -0.012824 -0.004131 -0.006152 -0.013033 -0.025252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.665176 0.032820 -0.049543 -0.009412 -0.040859 -0.027685 -0.616357 0.043411 -0.040004 0.006298 -0.007466 -0.040781 -0.018321 0.016099 -0.002226 0.012096 0.016265 0.000807 -0.001392 0.013642 -0.005329 -0.000022 0.000001 -0.000005 0.000000 0.000003 0.000003 0.000037 0.000001 -0.000000 -0.000001 0.000000 0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000010 0.000005 0.000004 -0.000000 -0.000003 -0.000001 -0.000022 -0.000002 0.000000 -0.000000 -0.000000 -0.000003 -0.000000 0.000001 0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000001 0.000002 PT7439.700S 2020-01-30T16:47:35.000 -14.33000 -10.23722 -10.23361 -10.22055 -10.21950 -10.21638 -10.21529 -10.21290 -10.21104 -10.21027 -10.21000 -10.20653 -10.20284 -10.19816 -0.95023 -0.86725 -0.85313 -0.81062 -0.76713 -0.75179 -0.73167 -0.66226 -0.62813 -0.61362 -0.60224 -0.55220 -0.52077 -0.51245 -0.48287 -0.45807 -0.45125 -0.44903 -0.43569 -0.42440 -0.42212 -0.40191 -0.38025 -0.37518 -0.36894 -0.33346 -0.31665 -0.26790 -0.26522 -0.25407 -0.25022 -0.24116 -0.21757 -0.08001 -0.02348 -0.00541 0.02414 0.05662 0.10200 0.11327 0.12047 0.14472 0.14587 0.16105 0.16890 0.17649 0.20148 0.21315 0.24767 0.25219 0.28110 0.29881 0.31288 0.31524 0.32243 0.34529 0.36198 0.42557 0.44356 0.44781 0.48160 0.49400 0.49805 0.50945 0.51511 0.51693 0.53109 0.53862 0.54707 0.55074 0.56430 0.57386 0.58160 0.59068 0.59456 0.60482 0.60877 0.61711 0.62060 0.62425 0.62782 0.64155 0.64584 0.67322 0.67863 0.71872 0.72244 0.72295 0.72381 0.76690 0.78666 0.80749 0.81600 0.81935 0.82226 0.83112 0.84638 0.85264 0.85957 0.90419 0.91308 0.91396 0.92391 0.95521 0.96991 0.97971 1.03010 1.04707 1.06091 1.06892 1.08040 1.13383 1.14842 1.21344 1.21677 1.22173 1.22199 1.24383 1.26252 1.30365 1.31760 1.33499 1.34949 1.35158 1.36299 1.38182 1.39067 1.40028 1.43085 1.45962 1.46540 1.47936 1.48261 1.53674 1.61884 1.67674 1.70224 1.71748 1.72701 1.75938 1.77598 1.79149 1.79554 1.80638 1.80888 1.81382 1.83439 1.87445 1.89596 1.89671 1.92120 1.93142 1.93962 1.95339 1.95863 2.01976 2.04195 2.04674 2.05324 2.08343 2.08956 2.10461 2.15580 2.21078 2.21631 2.22358 2.25073 2.26741 2.27853 2.28402 2.30562 2.30975 2.34028 2.36890 2.40053 2.40492 2.42740 2.43542 2.45024 2.47045 2.48181 2.49056 2.49546 2.53590 2.56198 2.56249 2.57808 2.59589 2.60431 2.63041 2.65073 2.66345 2.67373 2.69878 2.70770 2.74642 2.75049 2.77605 2.79075 2.83151 2.87416 2.91097 2.99251 3.03434 3.07303 3.09922 3.13752 3.16989 3.25279 3.26680 3.30111 3.31602 3.43904 3.44492 3.58230 3.72762 3.73946 4.07406 4.09131 4.09985 4.12671 4.14619 4.15702 4.23229 4.36554 4.38761 4.40334 4.47769 4.52065 4.71864 4.88603 -14.32992 -10.23590 -10.23372 -10.21550 -10.21490 -10.21302 -10.21016 -10.21008 -10.20952 -10.20710 -10.20518 -10.20433 -10.20167 -10.19865 -0.94932 -0.85912 -0.84652 -0.80391 -0.76181 -0.74533 -0.72112 -0.65747 -0.61586 -0.61053 -0.59746 -0.54666 -0.50848 -0.50644 -0.47615 -0.45044 -0.44521 -0.44216 -0.42746 -0.42384 -0.41705 -0.39262 -0.37397 -0.37123 -0.36351 -0.33094 -0.31215 -0.26656 -0.25960 -0.24862 -0.21495 -0.08406 -0.08189 -0.07843 -0.01489 -0.00430 0.02481 0.06865 0.10429 0.11735 0.12321 0.14800 0.15277 0.16247 0.17050 0.17848 0.20426 0.21586 0.25308 0.25789 0.28323 0.30457 0.31674 0.32202 0.33322 0.34898 0.37413 0.43004 0.45393 0.46014 0.48749 0.49480 0.50427 0.51750 0.52013 0.53095 0.53641 0.54889 0.55386 0.55617 0.57465 0.58025 0.58622 0.59130 0.60195 0.61627 0.62006 0.62540 0.62855 0.63660 0.64198 0.65028 0.65890 0.68380 0.68558 0.72041 0.72467 0.73431 0.73514 0.76857 0.78823 0.80993 0.81753 0.82182 0.82575 0.83372 0.84971 0.85577 0.86250 0.90988 0.91294 0.91589 0.92835 0.96005 0.97411 0.98738 1.03590 1.05175 1.06432 1.07622 1.08642 1.13825 1.15463 1.21577 1.21810 1.22437 1.22474 1.25175 1.26523 1.30725 1.32084 1.34420 1.35202 1.35500 1.36568 1.38502 1.39404 1.40639 1.43441 1.46340 1.46844 1.51313 1.51738 1.54198 1.62046 1.68133 1.70878 1.72969 1.74428 1.77554 1.77936 1.79603 1.79714 1.81434 1.81824 1.82494 1.83820 1.87868 1.89835 1.89950 1.92427 1.93887 1.95207 1.95578 1.97035 2.02891 2.06248 2.06492 2.07453 2.08889 2.09876 2.10771 2.16302 2.21526 2.21895 2.22589 2.25448 2.26989 2.28191 2.29245 2.30637 2.32471 2.34293 2.37453 2.40739 2.40773 2.43112 2.43844 2.45696 2.47466 2.48773 2.49709 2.49910 2.54000 2.56499 2.57064 2.58185 2.60471 2.60853 2.63593 2.65548 2.66816 2.67983 2.70187 2.71061 2.74893 2.75584 2.78129 2.79600 2.83991 2.88444 2.91501 3.00500 3.03800 3.07966 3.10333 3.14435 3.17542 3.25692 3.26973 3.30369 3.31963 3.44364 3.45055 3.58544 3.73364 3.74677 4.07499 4.10088 4.11803 4.13998 4.14932 4.16087 4.23697 4.37653 4.39421 4.40418 4.48379 4.52243 4.72535 4.88945 3-A. 0.5439 0.8391 0.0 0.0 -0.0 1.0 0.8391 -0.5439 -0.0 -0.5243 -0.4087 0.933 -70.36 -54.842 125.202 -25.106 -19.569 44.675 -23.47 -18.293 41.763 1 C 13 -0.0 -0.0 1.0 -0.2795 0.9602 0.0 0.9602 0.2795 0.0 -0.1153 -0.0035 0.1188 -15.469 -0.472 15.941 -5.52 -0.168 5.688 -5.16 -0.157 5.317 2 C 13 -2.0E-4 -5.0E-4 1.0 0.5406 0.8413 5.0E-4 0.8413 -0.5406 -1.0E-4 -0.037 -0.036 0.073 -4.961 -4.829 9.79 -1.77 -1.723 3.493 -1.655 -1.611 3.265 3 C 13 -0.0 0.0 1.0 0.4055 0.9141 -0.0 0.9141 -0.4055 0.0 -0.0209 -0.0023 0.0231 -2.801 -0.303 3.104 -1.0 -0.108 1.108 -0.934 -0.101 1.035 4 C 13 0.5528 0.8333 0.0 -1.0E-4 0.0 1.0 0.8333 -0.5528 1.0E-4 -0.0379 -0.0128 0.0508 -5.092 -1.718 6.81 -1.817 -0.613 2.43 -1.698 -0.573 2.272 5 C 13 -0.0 -0.0 1.0 0.974 0.2266 0.0 -0.2266 0.974 -0.0 -0.0772 -0.0241 0.1013 -10.364 -3.233 13.597 -3.698 -1.154 4.852 -3.457 -1.078 4.535 6 C 13 0.4819 0.8763 0.0 -0.0 0.0 1.0 0.8763 -0.4819 0.0 -0.5258 -0.4081 0.9339 -70.562 -54.765 125.327 -25.178 -19.542 44.72 -23.537 -18.268 41.805 7 C 13 -0.0 0.0 1.0 -0.3825 0.9239 -0.0 0.9239 0.3825 0.0 -0.1155 -0.0037 0.1192 -15.497 -0.493 15.99 -5.53 -0.176 5.706 -5.169 -0.164 5.334 8 C 13 0.4006 0.9162 -2.0E-4 1.0E-4 2.0E-4 1.0 0.9162 -0.4006 -0.0 -0.0364 -0.0361 0.0725 -4.891 -4.842 9.733 -1.745 -1.728 3.473 -1.631 -1.615 3.247 9 C 13 0.0 0.0 1.0 -0.2701 0.9628 -0.0 0.9628 0.2701 -0.0 -0.0207 -0.0018 0.0224 -2.772 -0.239 3.011 -0.989 -0.085 1.074 -0.925 -0.08 1.004 10 C 13 -0.0 0.0 1.0 0.4404 0.8978 -0.0 0.8978 -0.4404 0.0 -0.0186 -1.0E-4 0.0188 -2.501 -0.017 2.517 -0.892 -0.006 0.898 -0.834 -0.006 0.84 11 C 13 0.6202 0.7844 -0.0 -1.0E-4 1.0E-4 1.0 0.7844 -0.6202 1.0E-4 -0.0362 -0.0115 0.0477 -4.852 -1.544 6.396 -1.731 -0.551 2.282 -1.618 -0.515 2.133 12 C 13 -0.0 -0.0 1.0 0.989 0.1477 0.0 -0.1477 0.989 -0.0 -0.0763 -0.0246 0.1009 -10.236 -3.299 13.536 -3.653 -1.177 4.83 -3.415 -1.101 4.515 13 C 13 1.0E-4 -1.0E-4 1.0 -0.6817 0.7317 1.0E-4 0.7317 0.6817 0.0 -0.0128 -0.0098 0.0225 -6.807 -5.208 12.014 -2.429 -1.858 4.287 -2.271 -1.737 4.008 14 H 1 -0.0 -0.0 1.0 0.9835 0.1809 1.0E-4 -0.1809 0.9835 0.0 -0.0064 -0.0031 0.0095 -3.418 -1.629 5.047 -1.22 -0.581 1.801 -1.14 -0.543 1.683 15 H 1 -1.0E-4 0.0 1.0 0.9219 -0.3874 0.0 0.3874 0.9219 0.0 -0.0131 -0.0104 0.0235 -7.016 -5.526 12.542 -2.504 -1.972 4.475 -2.34 -1.843 4.184 16 H 1 -1.0E-4 1.0E-4 1.0 0.7371 -0.6758 1.0E-4 0.6758 0.7371 -0.0 -0.0128 -0.0099 0.0227 -6.842 -5.29 12.132 -2.441 -1.888 4.329 -2.282 -1.765 4.047 17 H 1 0.0 0.0 1.0 -0.1668 0.986 -0.0 0.986 0.1668 -0.0 -0.0041 -4.0E-4 0.0045 -2.204 -0.207 2.411 -0.787 -0.074 0.86 -0.735 -0.069 0.804 18 H 1 -1.0E-4 -0.0 1.0 0.9937 0.1124 1.0E-4 -0.1124 0.9937 0.0 -0.0062 -0.0032 0.0093 -3.283 -1.685 4.967 -1.171 -0.601 1.772 -1.095 -0.562 1.657 19 H 1 0.0 -0.0 1.0 0.8907 -0.4546 -0.0 0.4546 0.8907 0.0 -0.013 -0.0103 0.0234 -6.954 -5.512 12.465 -2.481 -1.967 4.448 -2.319 -1.839 4.158 20 H 1 -3.7533 -1.7557 -0.0004 0.0008 0.0012 4.4646 96.7387 121.1708 241.7824 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 96.7385 121.1707 241.7824 244.3522 288.6059 382.2623 406.3190 425.4831 468.2394 476.0039 504.4028 528.6476 573.9196 599.0828 624.1764 656.0041 720.8574 748.0183 760.8973 782.7499 820.0226 827.2744 850.7982 875.8566 888.3543 899.6354 930.9704 963.7557 979.9955 1036.6836 1042.1404 1136.6725 1148.6198 1183.7191 1213.5211 1257.4534 1271.2368 1292.0641 1323.2828 1338.3783 1397.4802 1415.1814 1431.5766 1471.3168 1483.8326 1557.5337 1578.1401 1617.8938 1638.0122 1649.7293 3170.8610 3174.7277 3179.0579 3192.4062 3201.4366 3205.4029 3210.5821 6.1145 4.3977 5.0571 5.1289 5.5589 3.6473 7.1764 5.0844 2.8967 3.0806 4.4438 7.6357 4.8939 7.6333 7.5399 7.6823 2.7344 6.3080 1.8459 1.4138 1.7472 4.1843 1.7577 1.8335 6.1233 7.2955 1.4669 1.3508 1.3199 2.2263 2.3004 1.5550 1.3584 1.5276 1.8384 1.6249 1.9069 4.7407 2.5354 2.4685 6.7527 3.2301 3.6000 3.3495 3.3326 8.1408 6.2512 8.0805 6.9961 7.1272 1.0885 1.0903 1.0898 1.0862 1.0926 1.0911 1.0956 0.0337 0.0380 0.1742 0.1804 0.2728 0.3140 0.6981 0.5423 0.3742 0.4112 0.6661 1.2573 0.9497 1.6141 1.7307 1.9478 0.8372 2.0795 0.6297 0.5104 0.6922 1.6872 0.7496 0.8287 2.8471 3.4789 0.7491 0.7392 0.7468 1.4097 1.4720 1.1837 1.0559 1.2611 1.5951 1.5138 1.8156 4.6629 2.6157 2.6052 7.7699 3.8115 4.3469 4.2722 4.3232 11.6356 9.1729 12.4621 11.0596 11.4286 6.4479 6.4743 6.4890 6.5225 6.5978 6.6051 6.6537 0.4936 0.2945 0.0904 1.4812 1.4129 5.4492 0.0036 0.2711 1.2686 3.6742 4.8241 2.3185 0.2696 13.2294 3.1312 8.2223 0.2646 0.5351 0.3989 40.5525 13.1277 2.2752 0.7701 10.5212 2.3896 1.2738 23.9416 2.7616 0.8293 13.0043 0.2737 1.3831 10.5611 1.9673 0.7248 1.6461 0.1123 2.9599 0.0619 7.8871 8.5087 3.2609 3.4082 4.6515 3.3712 32.6754 10.6725 1.5161 16.1450 13.7277 2.2403 10.7764 9.1038 1.3963 10.7759 1.8584 8.9982 0.00 0.00 0.21 0.00 0.00 -0.04 -0.00 -0.00 -0.17 0.00 -0.00 -0.15 0.00 0.00 0.05 -0.00 0.00 0.27 -0.00 0.00 0.22 -0.00 -0.00 -0.02 0.00 -0.00 -0.17 0.00 -0.00 -0.22 0.00 -0.00 -0.15 0.00 0.00 0.07 -0.00 -0.00 0.28 0.00 0.00 -0.07 -0.00 -0.00 0.07 -0.00 0.00 0.48 -0.00 -0.00 -0.04 0.00 -0.00 -0.22 0.00 0.00 0.10 -0.00 -0.00 0.49 0.00 -0.00 -0.22 0.00 0.00 0.19 0.00 -0.00 0.23 0.00 -0.00 0.03 0.00 -0.00 -0.08 0.00 -0.00 -0.21 -0.00 0.00 -0.10 -0.00 0.00 0.17 -0.00 0.00 0.24 -0.00 -0.00 0.05 -0.00 -0.00 -0.04 -0.00 -0.00 -0.10 -0.00 0.00 -0.22 -0.00 0.00 -0.08 0.00 -0.00 0.40 0.00 0.00 -0.38 0.00 0.00 -0.20 -0.00 0.00 0.41 -0.00 -0.00 -0.04 -0.00 0.00 -0.38 -0.00 0.00 -0.16 0.00 -0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 -0.00 0.15 -0.00 -0.00 -0.21 -0.00 0.00 -0.15 -0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 -0.00 -0.17 0.00 -0.00 0.09 -0.00 -0.00 0.22 -0.00 0.00 0.13 -0.00 0.00 -0.20 0.00 0.00 0.28 -0.00 0.00 -0.18 -0.00 0.00 0.44 0.00 0.00 -0.24 0.00 -0.00 0.14 -0.00 0.00 0.14 -0.00 0.00 -0.48 0.00 -0.00 -0.08 0.06 0.18 0.00 0.13 0.02 -0.00 0.01 -0.15 -0.00 -0.02 -0.15 0.00 -0.13 0.02 0.00 -0.05 0.20 -0.00 0.05 0.19 -0.00 0.14 0.04 0.00 0.02 -0.14 0.00 -0.00 -0.16 -0.00 -0.03 -0.14 -0.00 -0.13 0.04 -0.00 -0.04 0.20 0.00 0.33 0.01 -0.00 -0.32 0.02 0.00 -0.10 0.29 -0.00 0.33 0.04 0.00 -0.01 -0.16 -0.00 -0.31 0.05 -0.00 -0.09 0.29 0.00 -0.00 -0.17 0.00 0.00 -0.00 0.23 0.00 -0.00 0.06 -0.00 -0.00 -0.17 0.00 -0.00 -0.04 -0.00 -0.00 0.15 -0.00 0.00 0.10 0.00 0.00 -0.22 0.00 -0.00 -0.07 0.00 -0.00 0.15 0.00 0.00 0.31 -0.00 -0.00 0.01 -0.00 0.00 -0.15 -0.00 0.00 -0.08 0.00 -0.00 0.16 -0.00 -0.00 0.30 -0.00 -0.00 0.25 0.00 -0.00 -0.17 -0.00 0.00 0.51 -0.00 0.00 -0.30 -0.00 0.00 -0.20 -0.00 0.00 -0.28 -0.00 -0.00 0.10 -0.00 0.00 -0.17 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.19 -0.00 0.00 0.08 -0.00 0.00 0.12 0.00 -0.00 -0.17 -0.00 -0.00 0.01 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 -0.00 0.09 -0.00 0.00 -0.40 -0.00 -0.00 -0.38 -0.00 0.00 0.14 0.00 -0.00 -0.42 -0.00 0.00 0.31 0.00 0.00 -0.37 0.00 -0.00 0.18 0.00 -0.00 0.19 0.25 -0.01 -0.00 0.18 0.07 -0.00 0.08 0.02 -0.00 -0.11 -0.03 0.00 -0.24 0.04 0.00 -0.29 0.01 -0.00 -0.26 0.01 -0.00 -0.18 -0.07 0.00 -0.09 -0.03 0.00 0.00 -0.07 -0.00 0.13 0.02 -0.00 0.24 -0.04 0.00 0.30 -0.01 0.00 0.22 0.07 0.00 -0.31 0.03 0.00 -0.27 -0.02 -0.00 -0.20 -0.07 0.00 -0.04 -0.06 0.00 0.28 -0.04 0.00 0.29 0.02 0.00 -0.00 0.06 0.00 0.12 0.02 -0.00 0.18 -0.12 -0.00 0.07 -0.19 -0.00 0.06 0.19 -0.00 0.13 0.13 -0.00 0.05 -0.04 0.00 -0.12 -0.03 0.00 -0.19 0.10 -0.00 -0.07 0.20 -0.00 0.03 -0.01 0.00 -0.06 -0.20 -0.00 -0.14 -0.11 -0.00 -0.05 0.05 0.00 0.34 -0.13 0.00 0.27 0.13 -0.00 0.13 -0.18 0.00 -0.33 0.10 -0.00 0.30 -0.02 0.00 -0.27 -0.10 0.00 -0.12 0.19 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.14 -0.00 0.00 -0.16 0.00 -0.00 0.15 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.00 0.00 0.09 0.00 0.00 -0.13 0.00 -0.00 -0.05 0.00 -0.00 0.23 -0.00 -0.00 -0.08 0.00 0.00 -0.02 -0.00 0.00 -0.57 0.00 0.00 0.26 0.00 -0.00 -0.00 -0.00 0.00 0.39 0.00 -0.00 -0.19 -0.00 -0.00 -0.44 0.00 0.00 -0.24 -0.00 -0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.03 -0.00 -0.00 0.05 -0.00 0.00 0.19 0.00 0.00 -0.06 -0.00 -0.00 0.01 -0.00 -0.00 0.07 -0.00 -0.00 -0.10 -0.00 0.00 0.23 0.00 -0.00 -0.14 0.00 -0.00 0.13 0.00 -0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.36 0.00 -0.00 -0.15 0.00 -0.00 -0.49 0.00 -0.00 -0.61 -0.00 -0.00 -0.08 0.00 0.00 -0.16 -0.00 0.00 -0.17 -0.00 -0.00 0.19 0.00 0.00 -0.05 -0.00 0.00 -0.21 -0.00 -0.00 0.11 -0.00 -0.00 0.14 0.00 0.00 -0.20 -0.00 0.00 0.27 0.00 -0.00 -0.11 -0.00 -0.00 -0.18 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 0.13 -0.00 0.00 0.04 0.00 0.00 -0.62 0.00 -0.00 -0.13 0.00 0.00 0.28 0.00 0.00 0.15 0.00 0.00 -0.41 -0.00 -0.00 0.03 -0.18 0.20 -0.00 -0.11 0.04 0.00 -0.17 -0.13 0.00 -0.13 0.14 -0.00 -0.09 0.01 -0.00 -0.16 -0.16 -0.00 0.15 -0.18 0.00 0.10 -0.08 0.00 0.19 0.14 -0.00 0.29 0.01 0.00 0.14 -0.14 -0.00 0.09 0.04 -0.00 0.13 0.15 0.00 0.17 0.01 0.00 0.17 0.01 -0.00 -0.19 -0.09 -0.00 -0.15 -0.08 -0.00 0.47 0.00 0.00 -0.14 0.05 -0.00 0.18 0.04 0.00 -0.25 -0.01 0.00 -0.00 -0.00 0.26 -0.00 -0.00 -0.13 0.00 -0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.17 -0.00 -0.00 0.17 0.00 -0.00 -0.20 0.00 -0.00 0.11 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.05 -0.00 0.00 0.20 -0.00 0.00 -0.21 0.00 -0.00 -0.05 0.00 0.00 -0.21 -0.00 -0.00 0.45 -0.00 -0.00 0.17 0.00 0.00 -0.09 -0.00 0.00 0.36 0.00 0.00 -0.49 0.00 -0.00 0.18 0.19 0.01 0.00 0.01 0.27 0.00 -0.15 0.04 -0.00 -0.15 -0.03 -0.00 0.01 -0.27 -0.00 0.19 -0.04 0.00 0.23 -0.01 -0.00 0.00 0.28 -0.00 -0.13 0.07 0.00 -0.12 -0.00 -0.00 -0.12 -0.06 -0.00 0.00 -0.27 0.00 0.21 -0.02 -0.00 0.04 0.26 -0.00 0.05 -0.27 -0.00 0.06 0.19 0.00 -0.05 0.28 -0.00 -0.11 -0.00 0.00 -0.03 -0.27 0.00 0.11 0.20 -0.00 -0.16 0.01 0.00 0.14 -0.02 -0.00 -0.02 0.24 0.00 -0.14 0.02 0.00 0.14 -0.01 -0.00 0.03 0.23 0.00 -0.10 0.02 -0.00 -0.08 -0.02 0.00 0.07 -0.24 -0.00 0.17 0.01 0.00 -0.01 0.32 -0.00 -0.18 0.04 -0.00 -0.09 -0.25 -0.00 0.05 -0.05 0.00 -0.08 0.25 -0.00 0.04 0.23 0.00 -0.00 -0.15 -0.00 0.09 -0.24 -0.00 -0.02 0.32 -0.00 -0.06 -0.25 0.00 -0.06 0.18 0.00 -0.00 -0.28 -0.00 0.25 -0.14 0.00 0.20 -0.10 -0.00 0.12 0.06 0.00 -0.11 0.06 0.00 -0.21 -0.08 0.00 -0.24 -0.08 -0.00 0.26 -0.12 0.00 0.19 -0.05 -0.00 0.10 0.05 0.00 0.02 0.13 -0.00 -0.08 0.05 0.00 -0.20 -0.03 0.00 -0.24 -0.06 -0.00 0.08 -0.09 -0.00 -0.12 -0.08 0.00 -0.38 0.18 -0.00 0.06 -0.05 -0.00 0.03 0.13 -0.00 -0.10 -0.04 0.00 -0.35 0.18 -0.00 0.02 0.24 0.00 -0.00 -0.00 0.08 -0.00 0.00 -0.02 0.00 -0.00 0.18 0.00 -0.00 -0.17 -0.00 0.00 0.05 0.00 -0.00 -0.11 -0.00 0.00 0.08 -0.00 0.00 -0.03 -0.00 0.00 0.15 0.00 -0.00 0.00 0.00 -0.00 -0.17 0.00 0.00 0.04 -0.00 0.00 -0.11 -0.00 0.00 -0.46 -0.00 -0.00 0.49 -0.00 -0.00 0.16 -0.00 -0.00 -0.36 0.00 -0.00 0.02 -0.00 0.00 0.46 -0.00 -0.00 0.16 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.09 0.19 0.00 -0.01 0.14 0.00 0.00 0.13 0.00 0.09 0.17 0.00 0.02 0.02 0.00 -0.04 0.01 -0.00 0.09 -0.19 0.00 0.00 -0.16 -0.00 -0.00 -0.33 0.00 0.00 -0.15 -0.00 -0.09 -0.18 -0.00 0.00 -0.00 -0.00 -0.23 0.21 -0.00 0.20 0.18 -0.00 0.11 -0.14 -0.00 0.27 -0.20 0.00 -0.00 -0.34 0.00 -0.23 -0.18 0.00 -0.07 0.15 0.00 0.00 0.32 -0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.10 -0.00 0.00 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.00 -0.00 -0.04 -0.00 -0.00 0.08 -0.00 -0.00 0.03 0.00 -0.00 0.09 -0.00 0.00 0.30 0.00 0.00 0.51 -0.00 -0.00 0.40 0.00 -0.00 -0.24 -0.00 -0.00 -0.13 -0.00 -0.00 -0.45 0.00 0.00 -0.38 0.00 0.00 0.07 -0.00 0.00 0.02 0.00 0.00 -0.04 -0.00 0.00 -0.05 -0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.00 -0.04 0.00 -0.00 0.02 0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.11 0.00 -0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.33 -0.00 0.00 0.22 -0.00 -0.00 0.26 -0.00 0.00 0.23 -0.00 -0.00 -0.32 -0.00 -0.00 0.47 -0.00 -0.00 0.60 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.00 -0.00 0.04 0.00 -0.00 0.16 0.00 0.00 -0.08 0.00 -0.00 -0.06 0.00 -0.00 0.03 0.00 0.00 -0.10 -0.00 -0.00 -0.03 -0.00 0.00 0.04 -0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.02 0.00 -0.00 -0.23 -0.00 -0.00 0.32 -0.00 0.00 0.58 -0.00 0.00 0.61 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.00 -0.00 -0.23 -0.00 -0.00 -0.06 -0.06 0.02 -0.00 -0.10 0.15 0.00 0.10 0.11 -0.00 0.10 -0.12 0.00 -0.09 -0.14 0.00 -0.07 -0.02 0.00 -0.09 0.04 0.00 -0.10 0.12 -0.00 0.08 0.10 0.00 0.19 -0.01 0.00 0.08 -0.11 -0.00 -0.09 -0.10 0.00 -0.09 -0.03 0.00 -0.34 0.18 0.00 -0.29 -0.16 -0.00 -0.11 0.05 -0.00 -0.26 0.12 0.00 0.53 -0.03 -0.00 -0.22 -0.10 -0.00 -0.13 0.04 -0.00 0.17 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 0.05 0.00 -0.00 0.02 0.00 -0.00 -0.16 -0.00 -0.00 0.12 -0.00 -0.00 0.02 -0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.00 0.12 0.00 0.00 -0.24 0.00 -0.00 -0.38 0.00 0.00 0.76 -0.00 -0.00 -0.33 0.00 0.00 -0.07 0.00 0.00 -0.15 -0.00 0.00 0.04 -0.00 0.00 0.03 -0.00 -0.00 -0.19 0.00 -0.00 0.16 0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.03 -0.00 0.00 0.02 -0.00 -0.00 -0.08 -0.00 -0.00 0.04 0.00 0.00 0.01 0.00 -0.00 0.94 -0.00 -0.00 0.01 -0.00 0.00 0.03 0.00 -0.00 -0.07 -0.00 0.00 0.08 -0.00 -0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.05 -0.19 0.16 -0.00 0.03 -0.20 0.00 0.05 -0.04 -0.00 -0.03 -0.04 -0.00 -0.02 -0.21 0.00 0.11 0.08 0.00 -0.16 0.12 -0.00 0.04 -0.16 -0.00 0.06 -0.02 0.00 -0.01 0.26 -0.00 -0.08 -0.02 0.00 -0.02 -0.24 -0.00 0.15 0.07 -0.00 0.34 -0.22 -0.00 -0.22 -0.22 -0.00 0.09 0.11 0.00 0.25 -0.16 0.00 -0.01 0.26 -0.00 -0.18 -0.23 0.00 0.15 0.08 0.00 0.03 0.23 0.00 -0.25 0.16 -0.00 -0.05 -0.08 0.00 0.15 0.01 -0.00 0.16 -0.00 0.00 -0.05 0.20 0.00 -0.24 -0.07 0.00 0.28 -0.16 0.00 0.01 0.15 -0.00 -0.11 0.01 0.00 -0.21 -0.04 -0.00 -0.10 -0.01 0.00 0.02 -0.18 -0.00 0.18 0.02 -0.00 0.05 -0.08 -0.00 0.00 0.20 -0.00 -0.32 0.07 -0.00 -0.20 0.15 -0.00 -0.33 -0.03 -0.00 -0.05 -0.18 0.00 0.25 -0.12 0.00 0.22 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.06 -0.00 0.00 0.08 -0.00 -0.00 -0.16 -0.00 0.00 0.06 -0.00 0.00 0.01 0.00 -0.00 -0.05 -0.00 0.00 0.05 0.00 0.00 -0.06 -0.00 -0.00 0.07 -0.00 0.00 0.24 0.00 0.00 0.86 0.00 0.00 -0.19 -0.00 -0.00 0.33 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.05 -0.00 0.00 0.03 0.00 -0.00 -0.12 -0.00 -0.00 0.10 0.00 0.00 0.06 0.00 0.00 -0.04 -0.00 0.00 0.04 -0.00 0.00 0.04 0.00 0.00 0.28 0.00 -0.00 0.71 0.00 0.00 -0.61 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 -0.13 -0.00 0.00 0.11 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.75 0.00 -0.00 -0.63 -0.00 -0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.07 0.12 0.00 0.07 0.10 0.00 0.01 -0.03 -0.00 0.00 0.03 -0.00 0.02 -0.03 0.00 -0.07 -0.11 -0.00 -0.06 0.09 -0.00 0.04 0.07 0.00 0.02 -0.03 0.00 -0.00 -0.01 0.00 0.02 0.03 -0.00 0.02 -0.04 0.00 -0.12 -0.15 -0.00 0.60 0.06 -0.00 0.33 -0.03 0.00 -0.02 -0.21 -0.00 0.35 0.08 0.00 -0.11 -0.01 -0.00 0.37 -0.07 -0.00 -0.06 -0.30 -0.00 -0.01 -0.00 0.00 -0.05 0.08 0.00 0.05 0.08 0.00 0.01 -0.02 -0.00 -0.02 -0.02 0.00 -0.03 0.04 -0.00 0.11 0.15 0.00 0.08 -0.12 -0.00 -0.07 -0.11 -0.00 -0.03 0.03 -0.00 0.01 -0.01 -0.00 0.02 0.00 -0.00 0.02 -0.02 0.00 -0.09 -0.11 -0.00 0.42 0.06 -0.00 -0.44 0.04 -0.00 0.04 0.30 0.00 -0.51 -0.12 -0.00 0.07 -0.01 0.00 0.26 -0.04 -0.00 -0.04 -0.23 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 0.06 0.00 0.02 -0.04 -0.00 0.03 0.06 0.00 0.03 -0.09 0.00 -0.04 0.05 -0.00 -0.01 0.01 -0.00 0.01 -0.08 0.00 -0.05 0.05 -0.00 -0.03 0.00 0.00 -0.06 -0.06 0.00 -0.00 0.07 -0.00 0.03 -0.03 0.00 -0.08 0.07 0.00 0.45 -0.08 0.00 -0.34 0.57 -0.00 0.11 -0.09 0.00 0.17 -0.01 -0.00 -0.16 0.09 -0.00 0.21 -0.41 -0.00 0.03 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.04 -0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 0.04 -0.02 0.00 -0.02 0.04 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.03 -0.02 0.00 0.04 -0.03 0.00 0.01 0.06 -0.00 0.04 -0.08 0.00 -0.04 0.05 -0.00 -0.01 -0.05 -0.00 0.41 -0.02 0.00 -0.21 0.37 -0.00 -0.06 -0.01 0.00 0.08 -0.03 0.00 0.44 -0.10 -0.00 -0.29 0.57 0.00 0.03 -0.03 -0.00 -0.02 -0.02 -0.00 0.02 0.01 0.00 -0.04 0.01 -0.00 -0.03 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.04 0.00 0.05 -0.01 0.00 -0.12 0.04 -0.00 0.02 0.01 -0.00 -0.11 -0.02 -0.00 0.04 0.03 0.00 0.00 0.03 -0.00 0.04 0.01 -0.00 -0.29 0.01 -0.00 0.12 -0.23 0.00 0.46 -0.01 0.00 0.70 -0.02 -0.00 0.30 0.02 -0.00 0.02 -0.01 0.00 0.06 0.01 -0.00 -0.01 -0.07 -0.00 0.03 -0.03 -0.00 -0.12 0.10 0.00 -0.07 -0.09 -0.00 0.04 0.05 0.00 -0.02 0.03 -0.00 -0.00 -0.03 0.00 -0.02 0.06 -0.00 -0.00 -0.09 0.00 0.08 0.01 -0.00 -0.02 0.05 -0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 0.59 -0.07 -0.00 0.33 0.06 0.00 -0.02 0.02 -0.00 -0.20 0.06 -0.00 0.20 0.01 -0.00 -0.56 0.03 -0.00 0.13 -0.21 -0.00 0.06 0.02 0.00 -0.00 -0.10 -0.00 -0.09 0.03 0.00 -0.06 -0.02 -0.00 0.14 0.06 -0.00 0.00 -0.04 0.00 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.04 -0.00 -0.02 -0.03 0.00 0.02 -0.01 0.00 0.01 0.04 0.00 0.03 0.00 0.00 0.67 -0.03 -0.00 -0.42 -0.06 -0.00 -0.15 0.20 -0.00 0.24 -0.00 0.00 -0.18 -0.02 0.00 -0.11 0.05 -0.00 -0.13 0.35 0.00 0.02 0.02 0.00 -0.01 0.04 0.00 0.03 -0.02 -0.00 0.05 0.06 0.00 -0.06 0.04 0.00 -0.01 0.03 -0.00 0.04 0.01 0.00 -0.00 -0.09 0.00 -0.04 -0.01 -0.00 -0.09 0.04 -0.00 0.03 0.01 -0.00 0.15 0.08 -0.00 -0.02 -0.07 0.00 -0.03 -0.03 -0.00 -0.12 -0.01 0.00 -0.12 0.03 -0.00 -0.05 0.19 -0.00 0.76 -0.01 0.00 -0.11 0.02 0.00 -0.51 -0.05 0.00 -0.04 -0.01 -0.00 -0.02 -0.08 -0.00 -0.03 0.02 0.00 0.07 -0.11 -0.00 0.01 0.26 0.00 -0.00 0.14 0.00 -0.03 -0.11 -0.00 -0.00 -0.01 -0.00 -0.01 0.13 -0.00 0.14 -0.12 0.00 0.02 0.23 -0.00 -0.07 -0.21 0.00 -0.05 0.13 -0.00 -0.03 -0.06 0.00 0.04 0.00 0.00 0.23 -0.13 -0.00 -0.14 -0.12 -0.00 0.18 -0.35 0.00 -0.50 -0.14 -0.00 0.18 -0.24 0.00 -0.16 -0.05 0.00 0.08 -0.10 0.00 -0.02 -0.18 -0.00 0.03 0.06 0.00 0.10 -0.09 -0.00 -0.12 0.11 0.00 0.12 0.06 -0.00 0.01 0.01 0.00 0.03 -0.07 0.00 -0.03 -0.03 -0.00 -0.10 0.07 -0.00 0.14 -0.10 0.00 0.03 -0.06 0.00 -0.10 0.02 -0.00 -0.01 -0.03 -0.00 -0.02 0.05 -0.00 -0.24 -0.07 -0.00 -0.39 -0.00 -0.00 -0.27 0.46 -0.00 0.22 0.08 -0.00 0.09 -0.07 0.00 0.29 -0.05 -0.00 0.20 -0.41 -0.00 -0.06 0.01 0.00 0.03 0.03 0.00 -0.07 -0.04 -0.00 0.13 0.08 0.00 0.09 -0.11 -0.00 -0.05 0.06 -0.00 0.04 -0.04 0.00 0.05 0.04 0.00 -0.07 -0.02 -0.00 0.03 -0.04 -0.00 -0.12 0.02 0.00 0.05 0.02 0.00 -0.05 0.03 -0.00 0.05 -0.06 0.00 0.25 -0.06 -0.00 0.31 0.07 0.00 -0.04 0.11 -0.00 0.08 -0.03 -0.00 0.80 -0.01 -0.00 0.03 0.03 0.00 -0.07 0.20 -0.00 -0.17 0.01 0.00 0.01 -0.01 0.00 -0.11 0.07 0.00 0.12 -0.28 -0.00 -0.08 0.30 0.00 -0.11 -0.05 -0.00 0.07 -0.03 0.00 0.02 0.03 0.00 -0.06 0.04 -0.00 0.04 -0.25 0.00 0.10 -0.06 0.00 -0.09 0.37 -0.00 -0.19 -0.01 -0.00 0.14 -0.06 0.00 -0.01 0.07 0.00 -0.17 -0.04 -0.00 0.09 -0.06 0.00 -0.22 0.03 -0.00 0.59 -0.09 -0.00 -0.10 -0.01 0.00 0.11 0.02 -0.00 0.10 -0.04 -0.00 0.06 0.10 0.00 0.02 -0.02 -0.00 -0.11 -0.12 0.00 0.10 -0.09 -0.00 0.20 -0.01 0.00 -0.11 -0.05 -0.00 -0.03 0.05 -0.00 0.13 0.00 0.00 -0.14 0.00 -0.00 -0.01 -0.00 -0.00 0.10 0.14 -0.00 0.01 -0.03 0.00 -0.02 -0.08 -0.00 -0.32 -0.00 0.00 -0.46 -0.03 -0.00 -0.25 0.17 -0.00 -0.42 -0.01 -0.00 0.31 -0.01 -0.00 -0.33 -0.01 0.00 -0.08 0.03 -0.00 -0.06 0.07 0.00 -0.09 -0.01 -0.00 0.14 0.03 -0.00 -0.05 0.05 0.00 0.06 0.18 -0.00 -0.09 -0.03 -0.00 0.03 -0.06 0.00 0.09 0.12 0.00 -0.06 -0.03 -0.00 -0.07 -0.18 0.00 -0.05 0.10 -0.00 0.00 -0.11 0.00 0.23 0.01 0.00 -0.09 -0.05 -0.00 -0.21 0.06 0.00 -0.04 -0.03 -0.00 0.05 -0.10 0.00 -0.23 -0.04 -0.00 0.29 0.10 -0.00 -0.59 0.06 -0.00 -0.28 0.34 0.00 0.01 -0.04 -0.00 0.10 0.02 0.00 -0.07 -0.04 -0.00 -0.13 -0.03 0.00 0.19 0.05 -0.00 -0.09 -0.10 -0.00 -0.07 0.13 -0.00 0.13 0.03 0.00 -0.10 -0.06 -0.00 -0.11 -0.03 0.00 0.01 0.02 -0.00 0.15 0.04 -0.00 -0.05 -0.08 -0.00 -0.07 0.13 0.00 0.04 -0.06 -0.00 0.33 -0.10 0.00 0.28 -0.51 0.00 0.13 -0.07 0.00 0.03 0.03 0.00 0.23 -0.11 0.00 0.19 -0.45 -0.00 0.01 0.02 0.00 0.02 -0.10 -0.00 -0.08 0.02 0.00 0.12 0.06 -0.00 -0.10 0.05 -0.00 0.06 0.06 0.00 0.05 -0.17 0.00 0.00 0.11 -0.00 0.07 -0.02 0.00 -0.13 -0.08 0.00 0.01 0.09 -0.00 0.11 -0.07 0.00 -0.03 -0.08 -0.00 -0.07 0.20 0.00 0.27 -0.00 -0.00 -0.32 0.06 -0.00 -0.22 0.32 -0.00 -0.31 -0.03 -0.00 0.02 0.10 -0.00 0.33 -0.12 0.00 0.22 -0.42 0.00 -0.01 -0.06 -0.00 -0.13 -0.18 -0.00 0.06 0.10 0.00 0.29 0.02 -0.00 0.08 0.06 -0.00 0.23 -0.15 0.00 -0.21 0.30 -0.00 -0.09 -0.23 -0.00 0.06 0.13 -0.00 0.09 -0.14 0.00 -0.04 0.00 -0.00 -0.07 0.05 0.00 0.14 -0.09 0.00 -0.09 0.19 0.00 0.09 0.12 0.00 -0.21 -0.19 -0.00 0.12 -0.35 0.00 -0.03 0.14 -0.00 0.19 -0.01 -0.00 -0.20 -0.08 -0.00 0.04 -0.14 0.00 -0.27 -0.03 0.00 -0.03 -0.12 -0.00 0.03 0.08 0.00 -0.01 -0.21 -0.00 0.06 -0.15 0.00 -0.21 0.09 -0.00 0.16 -0.12 0.00 -0.06 0.01 -0.00 0.03 -0.01 0.00 0.10 0.18 -0.00 -0.12 -0.11 0.00 -0.04 0.21 -0.00 0.25 -0.15 0.00 -0.18 0.22 0.00 -0.08 0.10 0.00 0.32 0.12 0.00 -0.02 0.23 0.00 0.05 -0.00 0.00 0.20 -0.13 0.00 -0.43 -0.13 -0.00 0.03 -0.28 0.00 0.01 0.08 0.00 -0.29 -0.24 -0.00 0.31 0.13 0.00 0.05 -0.04 0.00 0.08 -0.16 -0.00 0.07 0.03 0.00 -0.05 -0.08 -0.00 0.22 0.23 0.00 -0.22 -0.14 -0.00 -0.12 0.08 -0.00 0.23 -0.04 -0.00 -0.06 0.12 -0.00 -0.16 0.02 -0.00 0.13 0.04 0.00 -0.21 0.20 0.00 -0.03 0.02 -0.00 -0.06 -0.08 -0.00 0.20 -0.16 0.00 -0.35 -0.02 0.00 0.20 0.01 0.00 0.08 0.17 0.00 -0.14 0.04 0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 -0.08 -0.07 -0.00 -0.28 0.01 0.00 0.27 -0.03 0.00 -0.14 0.02 -0.00 0.17 0.14 0.00 -0.27 -0.08 -0.00 0.31 0.06 -0.00 -0.30 -0.02 0.00 0.14 -0.00 -0.00 0.02 -0.03 -0.00 -0.04 0.05 0.00 -0.03 0.02 0.00 -0.37 -0.05 -0.00 -0.07 -0.14 -0.00 0.30 -0.08 0.00 0.44 -0.05 0.00 -0.01 -0.04 0.00 0.01 -0.07 -0.00 0.15 -0.01 -0.00 -0.21 -0.17 -0.00 0.27 0.08 0.00 -0.18 -0.02 0.00 0.05 0.07 0.00 -0.12 -0.01 -0.00 0.07 0.03 0.00 -0.15 -0.15 -0.00 0.18 0.09 0.00 0.05 -0.03 -0.00 -0.25 0.05 0.00 0.33 -0.04 0.00 -0.26 0.03 -0.00 0.12 0.02 0.00 -0.22 0.13 0.00 0.12 0.00 0.00 0.05 0.08 0.00 -0.16 0.10 -0.00 0.38 0.04 -0.00 0.39 -0.01 0.00 0.09 0.11 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.00 0.02 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.02 -0.42 0.00 0.05 0.86 0.00 -0.23 -0.11 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.27 0.00 0.03 0.86 -0.00 0.03 0.40 0.00 -0.12 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 0.02 0.01 0.00 -0.01 0.96 -0.00 0.01 0.26 -0.00 0.01 0.07 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.06 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.50 -0.00 0.75 0.42 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.08 -0.03 -0.00 0.02 0.22 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.01 0.27 0.00 0.85 0.39 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.01 0.00 0.08 0.97 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.08 0.00 -0.18 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.00 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.02 0.86 0.00 0.43 0.24 0.00 0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 177.05785 829.63838 3709.12921 4538.76758 0.99992 0.01264 0.0 -0.01264 0.99992 0.0 -0.0 -0.0 1.0 asymmetric 1 0.10440 0.02335 0.01908 2.17533 0.48657 0.39763 409752.8 139.19 174.34 347.87 351.57 415.24 549.99 584.60 612.18 673.69 684.86 725.72 760.61 825.74 861.95 898.05 943.84 1037.15 1076.23 1094.76 1126.20 1179.83 1190.26 1224.11 1260.16 1278.14 1294.37 1339.46 1386.63 1409.99 1491.56 1499.41 1635.42 1652.61 1703.11 1745.99 1809.19 1829.03 1858.99 1903.91 1925.63 2010.66 2036.13 2059.72 2116.90 2134.90 2240.94 2270.59 2327.79 2356.73 2373.59 4562.16 4567.73 4573.96 4593.16 4606.15 4611.86 4619.31 0.156067 0.165333 0.166278 0.120452 -554.049949 -554.040682 -554.039738 -554.085563 103.748 39.136 96.447 0.000 0.000 2.183 0.889 2.981 41.421 0.889 2.981 31.013 101.971 33.174 21.830 1 0.603 1.952 3.519 2 0.609 1.932 3.082 3 0.658 1.776 1.790 4 0.660 1.772 1.771 5 0.685 1.695 1.482 6 0.752 1.508 1.030 7 0.771 1.456 0.940 8 0.787 1.415 0.874 9 0.825 1.321 0.742 10 0.833 1.303 0.721 11 0.860 1.240 0.647 12 0.884 1.187 0.590 13 0.930 1.088 0.497 14 0.957 1.034 0.451 0.394302e-55 -55.404171 -127.572819 0.240668e+17 16.381419 37.719610 0.106093e-69 -69.974314 -161.121812 1 0.212278e+01 0.326905 0.752728 2 0.168606e+01 0.226874 0.522397 3 0.810319e+00 -0.091344 -0.210327 4 0.800847e+00 -0.096450 -0.222085 5 0.663112e+00 -0.178413 -0.410811 6 0.472238e+00 -0.325839 -0.750272 7 0.436622e+00 -0.359894 -0.828687 8 0.410946e+00 -0.386215 -0.889293 9 0.360764e+00 -0.442777 -1.019531 10 0.352557e+00 -0.452771 -1.042544 11 0.324561e+00 -0.488704 -1.125282 12 0.302905e+00 -0.518693 -1.194336 13 0.267126e+00 -0.573284 -1.320036 14 0.249482e+00 -0.602961 -1.388369 0.647554e+02 1.811276 4.170616 1 0.268087e+01 0.428276 0.986142 2 0.225864e+01 0.353847 0.814763 3 0.145216e+01 0.162016 0.373055 4 0.144412e+01 0.159602 0.367498 5 0.133049e+01 0.124013 0.285549 6 0.118776e+01 0.074727 0.172066 7 0.116381e+01 0.065881 0.151696 8 0.114721e+01 0.059642 0.137330 9 0.111656e+01 0.047883 0.110256 10 0.111180e+01 0.046026 0.105978 11 0.109610e+01 0.039852 0.091762 12 0.108460e+01 0.035268 0.081207 13 0.106688e+01 0.028117 0.064741 14 0.105879e+01 0.024808 0.057122 0.300000e+01 0.477121 1.098612 0.926033e+08 7.966627 18.343836 0.133781e+07 6.126395 14.106546 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0519 1.9097 0.0000 1.9105 -72.7550 -72.3078 -82.2857 5.3120 0.0003 -0.0000 3.0278 3.4750 -6.5028 5.3120 0.0003 -0.0000 1.6054 10.8417 0.0000 -0.7152 -3.1447 -0.0006 -0.0622 -1.3711 -0.0003 0.0000 -2744.7416 -665.1761 -83.9294 141.2314 0.0063 9.7517 -0.0002 0.0003 -0.0001 -557.8454 -531.9336 -144.8678 0.0015 0.0006 2.3722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -554.2060153 2.013966 0. 2.000107 4.137E-9 1.381E-4 0.1560666 0.1653334 -1.2178404,6.0524372,-4.8345969,1.552719,0.0090115,-0.0254692 C01 [X(C13H7N1)] -0.3834268 0.6464675 -0.0032582 -0.1563 -0.131286 0.0001316 -0.102247 0.006172 -0.0006539 0.000043 -0.0007616 -0.0915783 -0.1033253 -0.1296617 0.0003444 -0.1628742 -0.0351796 -0.0007748 0.000468 -0.0006702 -0.0969104 0.5103911 0.2037196 0.0009123 0.0134973 0.0832046 0.000094 0.0014396 0.0007827 0.1014183 0.2099293 -0.038123 0.000466 0.2356008 0.1655609 0.0007102 -0.0003077 -0.0003033 0.111783 0.0125247 -0.0447896 0.0005874 -0.0030294 0.1422418 -0.0007375 0.0004367 -0.0008761 -0.1113702 -0.126994 0.0091306 -0.0002639 0.0107401 0.1957591 -0.000688 -0.0002757 -0.000706 -0.0605014 -0.1687528 -0.154648 0.0001866 -0.1094389 -0.1010392 -0.0003912 0.0000526 -0.0005622 -0.0980717 0.0497627 -0.0017385 0.0005569 -0.1335478 0.0223807 -0.0008481 0.0009398 -0.0003632 -0.1004329 0.0854129 0.0610074 -0.0000513 -0.0877064 -0.3946867 0.0009591 0.000392 0.0015246 0.0518142 0.2883897 0.0762875 0.0013007 0.019252 0.3236172 -0.0012242 0.0014601 -0.0010072 -0.1245984 -0.3294254 -0.0361734 -0.0013539 0.1490623 -0.1493981 0.0011684 -0.0018834 0.0004993 0.0673682 0.147768 -0.0213748 0.0010349 0.1364616 0.1928313 -0.0003906 0.0005771 -0.000975 -0.1161987 -0.2038383 0.0487708 -0.0006145 0.0395384 0.1511292 -0.0004873 -0.0005866 -0.000448 -0.0725095 0.0738835 0.010249 -0.000237 0.06376 0.009836 0.00058 -0.0003957 0.0004045 0.1315639 0.0347589 0.0877404 -0.0005146 0.0064183 -0.0104667 0.0003593 -0.0002812 0.0006433 0.1060565 0.0528258 -0.0652138 -0.000079 -0.0663869 -0.0384011 0.0002181 -0.0000678 0.0002298 0.1244318 0.039224 0.0172399 -0.0003918 0.0930301 -0.024319 0.0007933 -0.0006142 0.0005114 0.1321166 0.0198512 0.0566172 -0.0004724 0.0560283 -0.0468518 0.0006405 -0.0004695 0.0006371 0.1035775 0.0141251 0.1076058 -0.0006466 0.0084302 -0.0602589 0.0005077 -0.0003648 0.0008721 0.1060057 0.04438 -0.06791 -0.0001079 -0.0724217 -0.0334635 0.0001902 -0.0000934 0.0002056 0.1263082 -0.4945911 0.0125503 -0.000788 -0.094167 -0.3986683 -0.0000251 -0.000469 0.0003625 -0.2902724 213.0527073|48.22291|174.6377901|0.4799203|-0.1947384|44.9022504 -0.000010334 0.000104221 -0.000002848 0.000079420 0.000187169 0.000009789 0.000001782 -0.000411999 -0.000013828 -0.000473742 -0.000324198 -0.000009845 0.000164443 -0.000010413 -0.000001759 -0.000074809 0.000294885 0.000001913 -0.000181863 -0.000215377 -0.000001385 0.000238297 0.000028019 0.000001769 0.000012068 0.000201405 0.000000396 -0.000015235 -0.000168772 0.000003544 0.000044009 0.000217491 0.000003318 -0.000210482 0.000079639 -0.000000712 0.000151054 -0.000206976 0.000000975 -0.000081784 -0.000056760 -0.000002211 0.000041867 0.000085906 0.000000941 0.000005877 -0.000049984 0.000000244 -0.000046091 -0.000010699 0.000000131 0.000012957 0.000017798 -0.000001202 0.000064877 -0.000020488 0.000000394 -0.000014926 0.000061426 -0.000000436 0.000292615 0.000197710 0.000010812 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5742,1.6367,-.0024;.9424,.4429,-.0013;-.499,.4583,-.0066;-2.4967,-.6982,-.0105;-3.1809,-1.957,-.0095;-4.5553,-2.0133,-.0144;-5.2524,-.7912,-.0205;-4.7048,.4443,-.022;-3.2688,.5252,-.0169;-2.5695,1.735,-.0179;-1.1715,1.7409,-.0127;-.4034,2.9475,-.0134;.9712,2.9083,-.0082;1.4462,-.5183,.0033;-2.5725,-2.856,-.0047;-5.0787,-2.9645,-.0137;-5.2956,1.3567,-.0268;-3.1156,2.6758,-.0226;-.9281,3.9001,-.018;1.5614,3.8194,-.0086;-1.1524,-.7113,-.0056; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5742,1.6367,-.0024;.9424,.4429,-.0013;-.499,.4583,-.0066;-2.4967,-.6982,-.0105;-3.1809,-1.957,-.0095;-4.5553,-2.0133,-.0144;-5.2524,-.7912,-.0205;-4.7048,.4443,-.022;-3.2688,.5252,-.0169;-2.5695,1.735,-.0179;-1.1715,1.7409,-.0127;-.4034,2.9475,-.0134;.9712,2.9083,-.0082;1.4462,-.5183,.0033;-2.5725,-2.856,-.0047;-5.0787,-2.9645,-.0137;-5.2956,1.3567,-.0268;-3.1156,2.6758,-.0226;-.9281,3.9001,-.018;1.5614,3.8194,-.0086;-1.1524,-.7113,-.0056; chk=acridine-H2+.c5.q0.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2+.c5.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2+.c5.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 45 745.9070614503 21 21 21 1.00e+00 60 F 0.000000 1.350710 0.000000 2.384688 1.441416 0.000000 4.692969 3.623397 2.308318 0.000000 5.960410 4.770874 3.609273 1.432777 0.000000 7.133943 6.021362 4.749988 2.442802 1.375488 0.000000 7.245521 6.316490 4.914913 2.757303 2.376983 1.406912 0.000000 6.391224 5.647145 4.205835 2.486206 2.844054 2.462152 1.351467 0.000000 4.969004 4.212027 2.770696 1.446716 2.483766 2.845807 2.380610 1.438196 0.000000 4.144937 3.742076 2.432552 2.434362 3.742366 4.241832 3.685074 2.495042 1.397445 0.000000 2.747748 2.480622 1.448257 2.775858 4.208635 5.054083 4.802621 3.763640 2.424214 1.398012 0.000000 2.372636 2.843266 2.490987 4.203872 5.636359 6.468896 6.122906 4.976655 3.752070 2.482308 1.430275 0.000000 1.407333 2.465564 2.857234 5.003298 6.396222 7.400260 7.240138 6.187728 4.863888 3.730064 2.440101 1.375228 0.000000 2.158809 1.085260 2.176593 3.946976 4.845661 6.184883 6.704164 6.225869 4.829162 4.604774 3.457865 3.928484 3.459371 0.000000 6.113843 4.820422 3.909461 2.159096 1.085528 2.154474 3.383099 3.929238 3.452134 4.591037 4.805638 6.195530 6.766411 4.649120 0.000000 8.089093 6.918404 5.717540 3.435605 2.148660 1.085782 2.180251 3.429325 3.931135 5.327506 6.116185 7.537253 8.431610 6.968433 2.508643 0.000000 6.875619 6.304622 4.880117 3.472346 3.931020 3.450348 2.148347 1.087000 2.190761 2.752278 4.142007 5.144361 6.456115 6.997775 5.016238 4.326678 0.000000 4.803596 4.631751 3.429879 3.430304 4.633272 4.905082 4.072570 2.739482 2.156054 1.087743 2.157185 2.725748 4.093452 5.568905 5.558367 5.972189 2.548061 0.000000 3.374204 3.930847 3.468499 4.858524 6.275483 6.937196 6.380283 5.119142 4.107234 2.716947 2.172901 1.087624 2.142761 5.016034 6.953354 8.021936 5.054155 2.506818 0.000000 2.182720 3.432757 3.942305 6.072590 7.473719 8.451825 8.227097 7.117285 5.846622 4.626976 3.433481 2.149609 1.085534 4.339221 7.851685 9.492776 7.285889 4.814799 2.490855 0.000000 3.598285 2.391697 1.339783 1.344332 2.380501 3.643446 4.100780 3.735641 2.451198 2.827201 2.452330 3.734660 4.196579 2.605764 2.572181 4.526943 4.630719 3.914944 4.616932 5.281270 0.000000 C13H7N(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.506,-.8502,0;2.3348,-1.523,-.0001;1.1238,-.7413,0;-1.1828,-.6542,.0001;-2.433,-1.354,0;-3.6256,-.6686,0;-3.5635,.7369,0;-2.4413,1.49,0;-1.1836,.7926,0;.0533,1.443,0;1.239,.7024,0;2.5322,1.3134,0;3.6741,.5471,0;2.2484,-2.6048,0;-2.3978,-2.439,0;-4.5757,-1.1941,-.0001;-2.4546,2.5769,0;.093,2.53,0;2.5964,2.3991,0;4.6593,1.003,0;-.0527,-1.3822,0; 2.1753348 0.4865674 0.3976280 15 -554.367510827 2.0135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.31872 0.01126 0.05494 0.00000 0.03753 0.01673 0.32343 0.01541 0.04683 0.00469 -0.00156 0.04325 0.01601 0.01327 0.00350 0.00916 0.01229 0.00009 0.00403 0.00904 0.01686 179.15245 6.32790 30.88120 0.00140 21.09270 9.40148 181.79975 8.66424 26.32544 2.63364 -0.87806 24.31250 8.99794 29.66709 7.83031 20.46794 27.46549 0.20750 9.00652 20.20062 2.72307 63.92605 2.25795 11.01918 0.00050 7.52640 3.35468 64.87067 3.09162 9.39357 0.93975 -0.31331 8.67531 3.21069 10.58596 2.79405 7.30347 9.80037 0.07404 3.21375 7.20808 0.97166 59.75882 2.11076 10.30086 0.00047 7.03577 3.13600 60.64187 2.89008 8.78122 0.87849 -0.29289 8.10978 3.00139 9.89588 2.61191 6.82737 9.16150 0.06921 3.00425 6.73820 0.90832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.553144 0.113632 0.043251 0.019182 0.027537 -0.016967 0.654796 0.105693 0.058147 0.021429 0.015226 0.018756 -0.021886 0.006770 -0.002417 -0.005540 0.004118 0.004398 -0.002693 -0.003545 0.028381 -0.096749 0.004081 -0.002942 0.002053 -0.011785 0.096888 -0.199396 0.012503 -0.019119 0.000135 0.003643 -0.004187 0.100853 0.005703 0.008637 0.018373 0.008490 -0.000247 0.008645 0.016263 -0.002240 -0.456394 -0.117713 -0.040310 -0.021235 -0.015752 -0.079921 -0.455400 -0.118196 -0.039028 -0.021563 -0.018869 -0.014569 -0.078967 -0.012473 -0.006221 -0.012833 -0.012608 -0.004151 -0.005952 -0.012718 -0.026141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.727868 0.031278 -0.054437 -0.009564 -0.044548 -0.032297 -0.674249 0.042627 -0.044233 0.006692 -0.007704 -0.044780 -0.022794 0.016694 -0.001871 0.012794 0.016689 0.000812 -0.001102 0.014349 -0.005505 -0.000024 0.000002 -0.000006 0.000000 0.000003 0.000003 0.000041 0.000000 -0.000000 -0.000001 0.000000 0.000004 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000012 0.000005 0.000004 -0.000000 -0.000003 -0.000001 -0.000024 -0.000002 0.000000 -0.000001 -0.000000 -0.000003 -0.000000 0.000001 0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000001 0.000002 PT19143.700S 2020-01-30T18:29:45.000 -14.31859 -10.23081 -10.22701 -10.21434 -10.21365 -10.20990 -10.20766 -10.20631 -10.20275 -10.20158 -10.20103 -10.19850 -10.19452 -10.19017 -0.96023 -0.87763 -0.86343 -0.82058 -0.77703 -0.76172 -0.74164 -0.67227 -0.63902 -0.62367 -0.61193 -0.56243 -0.53240 -0.52335 -0.49323 -0.46945 -0.46105 -0.45884 -0.44658 -0.43677 -0.43368 -0.41296 -0.39061 -0.38754 -0.37986 -0.34628 -0.32899 -0.28035 -0.27895 -0.26615 -0.26219 -0.25386 -0.23035 -0.09489 -0.04011 -0.02436 -0.00989 -0.00705 -0.00033 0.00481 0.01788 0.02374 0.03527 0.03607 0.03901 0.04787 0.04882 0.06406 0.06601 0.06978 0.07614 0.07752 0.09082 0.09274 0.09439 0.09983 0.10124 0.10845 0.11286 0.11629 0.11873 0.12149 0.12489 0.12839 0.12914 0.13218 0.13381 0.13995 0.14072 0.14224 0.15249 0.16199 0.16796 0.16908 0.17991 0.18282 0.18427 0.18625 0.18886 0.20109 0.20282 0.20694 0.20965 0.21722 0.21884 0.22233 0.22638 0.23394 0.23955 0.24522 0.24663 0.24809 0.25578 0.25766 0.26334 0.27196 0.27278 0.27878 0.28293 0.28391 0.29083 0.29293 0.30025 0.30033 0.30214 0.31193 0.31247 0.31683 0.32689 0.33121 0.33167 0.33463 0.34363 0.35844 0.36328 0.36954 0.37930 0.38733 0.39303 0.39475 0.40623 0.41392 0.41609 0.42694 0.42779 0.42822 0.43385 0.44115 0.44341 0.44721 0.45353 0.46296 0.46946 0.47152 0.47874 0.49711 0.50481 0.50844 0.51210 0.51622 0.52120 0.52305 0.52826 0.52925 0.53438 0.53729 0.53988 0.54794 0.55148 0.55300 0.55746 0.57059 0.57081 0.58352 0.59284 0.59648 0.60325 0.60802 0.60884 0.61437 0.62620 0.63159 0.63309 0.63393 0.64025 0.64273 0.65335 0.65628 0.66095 0.66251 0.66990 0.67918 0.68246 0.68500 0.69171 0.70374 0.70953 0.71375 0.71684 0.72905 0.73240 0.73629 0.74163 0.74928 0.74979 0.75440 0.76199 0.77558 0.77880 0.78296 0.78707 0.79832 0.80179 0.81330 0.82133 0.82752 0.83200 0.83766 0.84503 0.85125 0.86124 0.86690 0.87814 0.88853 0.89197 0.89576 0.90539 0.92220 0.92629 0.93037 0.94090 0.94656 0.95538 0.95983 0.97101 0.98259 0.98901 1.00282 1.00795 1.01996 1.02488 1.02968 1.04362 1.05520 1.08679 1.08704 1.09975 1.10462 1.11727 1.12182 1.13691 1.15297 1.16108 1.17326 1.18610 1.19648 1.20088 1.21693 1.23659 1.23816 1.25058 1.26184 1.27254 1.28121 1.29754 1.30117 1.30753 1.31057 1.31995 1.33216 1.33482 1.34791 1.37508 1.38349 1.39525 1.40339 1.40486 1.40723 1.42482 1.43404 1.43992 1.44387 1.45478 1.45934 1.46530 1.47706 1.48057 1.49939 1.50223 1.50634 1.51752 1.52521 1.52661 1.53019 1.53446 1.56287 1.56752 1.57575 1.58798 1.59250 1.60196 1.64201 1.65764 1.65898 1.66817 1.67144 1.68183 1.69819 1.70913 1.72610 1.73800 1.74280 1.74698 1.77529 1.78044 1.78372 1.80608 1.84204 1.85143 1.85251 1.87586 1.88990 1.90482 1.91898 1.92410 1.92965 1.94578 1.97691 1.98117 1.98671 2.00051 2.00547 2.00977 2.01442 2.03076 2.03484 2.04785 2.05971 2.06211 2.06674 2.08780 2.10520 2.12468 2.13332 2.14640 2.19148 2.19463 2.23873 2.26454 2.27227 2.27752 2.28928 2.29139 2.31830 2.33560 2.35449 2.35500 2.36035 2.36419 2.38113 2.41895 2.43171 2.47025 2.50942 2.50970 2.52964 2.55113 2.55463 2.58686 2.60216 2.60687 2.62628 2.62893 2.64276 2.65139 2.66234 2.66279 2.68078 2.68575 2.70622 2.71680 2.72306 2.72679 2.73516 2.74658 2.74793 2.78736 2.79211 2.79458 2.80328 2.80872 2.82147 2.82239 2.83402 2.84109 2.84491 2.84910 2.85804 2.87871 2.89559 2.89938 2.90654 2.92647 2.93309 2.94701 2.94719 2.95838 2.96299 2.99093 3.00375 3.00401 3.01562 3.03059 3.03374 3.04555 3.05450 3.05835 3.07621 3.08039 3.09190 3.11827 3.12265 3.12556 3.13831 3.14253 3.15747 3.15964 3.18677 3.19620 3.20340 3.20422 3.22061 3.24228 3.24724 3.26215 3.28227 3.29346 3.29934 3.30886 3.31916 3.33126 3.35316 3.35997 3.36977 3.38736 3.40009 3.41673 3.42167 3.43427 3.44562 3.46028 3.47289 3.49465 3.51543 3.52092 3.55276 3.55707 3.56428 3.57170 3.60949 3.61975 3.64829 3.66130 3.66903 3.68698 3.70004 3.70933 3.71354 3.74888 3.75797 3.76921 3.77458 3.77595 3.80410 3.80758 3.81257 3.82643 3.85561 3.86411 3.86455 3.89042 3.89621 3.90122 3.92350 3.98134 3.99242 3.99494 3.99974 4.00460 4.02866 4.04684 4.07014 4.11529 4.13103 4.13787 4.19676 4.20192 4.23087 4.23904 4.27316 4.28588 4.29585 4.30631 4.33447 4.34455 4.35920 4.35990 4.37271 4.38648 4.39794 4.42227 4.44609 4.46071 4.48004 4.49943 4.50865 4.51194 4.52114 4.54646 4.55075 4.55759 4.57952 4.60772 4.62680 4.65895 4.67528 4.70408 4.72176 4.74721 4.76633 4.77206 4.78062 4.80132 4.81960 4.83596 4.85191 4.88953 4.89580 4.92275 4.95439 4.96650 4.99578 5.00808 5.02288 5.10012 5.13623 5.21628 5.22231 5.30370 5.34237 5.49772 5.59279 5.66705 5.73670 5.78497 5.79283 5.81359 5.89114 5.92923 5.97698 6.06333 6.34302 6.35485 6.40300 6.54063 6.83559 7.05657 7.06001 7.10750 7.12369 7.17931 7.18403 7.18808 7.19187 7.20496 7.21554 7.22431 7.23212 7.24635 7.26638 7.30433 7.31066 7.34831 7.37137 7.38164 7.39701 7.42413 7.42728 7.45255 7.46343 7.49587 7.50687 7.50714 7.51290 7.56122 7.57975 7.59329 7.59952 7.61118 7.63492 7.64648 7.65776 7.74252 7.75970 7.78807 7.82505 7.83228 7.83375 7.86566 7.88180 7.89803 7.96638 8.00361 8.00759 8.05451 8.09548 8.13142 8.15118 8.19422 8.24174 8.25209 8.27304 8.30538 8.36312 8.37936 8.38394 8.39032 8.39698 8.40804 8.41348 8.43234 8.43273 8.43707 8.45192 8.49443 8.54766 8.57890 8.61472 8.64826 8.69935 8.71630 8.77805 8.95795 9.30094 9.30956 9.48673 9.52293 9.60383 9.63317 9.65846 9.75004 9.75672 10.39257 10.52224 10.71545 11.24190 11.49197 24.74986 24.90981 25.06539 25.15824 25.25873 25.27376 25.55740 25.56165 25.80514 25.85497 25.86801 26.02915 26.04369 36.31688 -14.31852 -10.22946 -10.22713 -10.20868 -10.20760 -10.20642 -10.20163 -10.20130 -10.20069 -10.19916 -10.19843 -10.19813 -10.19334 -10.19055 -0.95930 -0.86947 -0.85677 -0.81394 -0.77174 -0.75519 -0.73129 -0.66750 -0.62678 -0.62076 -0.60709 -0.55702 -0.51974 -0.51789 -0.48650 -0.46109 -0.45563 -0.45196 -0.43846 -0.43625 -0.42861 -0.40383 -0.38445 -0.38384 -0.37458 -0.34383 -0.32488 -0.27904 -0.27389 -0.26099 -0.22787 -0.10265 -0.10063 -0.09328 -0.03216 -0.02333 -0.00964 -0.00658 0.00032 0.00538 0.01833 0.02580 0.03644 0.04025 0.04301 0.05103 0.05124 0.06432 0.06728 0.07006 0.07870 0.08312 0.09121 0.09351 0.09496 0.10083 0.10286 0.10917 0.11360 0.11831 0.12209 0.12256 0.12539 0.12815 0.13091 0.13316 0.13525 0.14034 0.14174 0.14354 0.15363 0.16377 0.16870 0.16930 0.18263 0.18430 0.18543 0.18651 0.19005 0.20298 0.20517 0.20871 0.21228 0.21953 0.22013 0.22282 0.22670 0.23588 0.24345 0.24791 0.24794 0.25096 0.25614 0.25999 0.26623 0.27309 0.27531 0.28207 0.28353 0.28492 0.29296 0.29381 0.30144 0.30274 0.30469 0.31426 0.31591 0.32012 0.32926 0.33351 0.33586 0.33979 0.34586 0.36242 0.36583 0.37141 0.38277 0.39045 0.39551 0.39564 0.40947 0.41611 0.41824 0.42875 0.43107 0.43135 0.43729 0.44492 0.44842 0.45473 0.46031 0.46755 0.47313 0.47499 0.48055 0.50610 0.50713 0.51318 0.51594 0.52168 0.52429 0.52913 0.53191 0.53794 0.54132 0.54441 0.54868 0.55129 0.55509 0.55643 0.56134 0.57142 0.57562 0.58825 0.59725 0.59780 0.60811 0.61090 0.61150 0.61852 0.62980 0.63412 0.63585 0.63645 0.64385 0.64630 0.65685 0.65955 0.66164 0.66418 0.67316 0.68371 0.68609 0.69117 0.69653 0.70697 0.71073 0.71507 0.71812 0.73310 0.73315 0.74169 0.74262 0.75146 0.75320 0.75645 0.76573 0.77796 0.78015 0.78743 0.79188 0.80100 0.80472 0.81587 0.82495 0.82951 0.83510 0.83966 0.84781 0.85374 0.86160 0.87051 0.87905 0.89117 0.89547 0.89667 0.90817 0.92436 0.92832 0.93305 0.94388 0.94896 0.95730 0.96147 0.97407 0.98290 0.99048 1.00336 1.01036 1.02331 1.02719 1.03420 1.04590 1.05902 1.08732 1.09021 1.10573 1.10691 1.12145 1.12248 1.13934 1.15908 1.16517 1.17578 1.19162 1.20279 1.20900 1.21824 1.23757 1.24183 1.25485 1.26706 1.27936 1.28528 1.30005 1.30496 1.31096 1.31137 1.32400 1.33463 1.33790 1.34999 1.38051 1.38662 1.39981 1.40551 1.40691 1.41018 1.42822 1.43643 1.44605 1.44844 1.45880 1.46504 1.46810 1.48366 1.49086 1.50711 1.50725 1.50963 1.52207 1.53113 1.53454 1.53484 1.53561 1.56587 1.56895 1.58425 1.59072 1.59474 1.60333 1.64421 1.66089 1.66370 1.67053 1.68488 1.68815 1.70884 1.72671 1.73481 1.74836 1.75544 1.76038 1.78112 1.78405 1.78871 1.81111 1.84756 1.85583 1.85709 1.87704 1.89473 1.91014 1.92200 1.92585 1.93303 1.94982 1.97848 1.98752 1.99216 2.00127 2.00890 2.01646 2.01791 2.03671 2.04023 2.05461 2.06379 2.06989 2.07514 2.09129 2.11298 2.12724 2.13716 2.15258 2.19494 2.20469 2.25021 2.27185 2.27981 2.28647 2.29224 2.29775 2.32264 2.33887 2.35987 2.36375 2.36812 2.36910 2.38361 2.42387 2.43911 2.47839 2.51121 2.52024 2.53705 2.55764 2.55847 2.59403 2.60889 2.61486 2.62883 2.63248 2.65210 2.66027 2.66480 2.67163 2.68529 2.68938 2.71456 2.72384 2.73837 2.73896 2.74279 2.75302 2.75929 2.79309 2.79705 2.79865 2.80824 2.81520 2.82593 2.82967 2.83899 2.84427 2.84764 2.85898 2.86404 2.89125 2.89670 2.90281 2.91749 2.92812 2.93815 2.95061 2.95278 2.96255 2.96626 2.99607 3.00668 3.01074 3.02513 3.03531 3.03886 3.04999 3.05792 3.06094 3.07749 3.08411 3.09627 3.12161 3.12473 3.12759 3.14579 3.14743 3.16189 3.16511 3.18957 3.20520 3.21276 3.21926 3.23121 3.25179 3.25643 3.26824 3.28963 3.29978 3.30583 3.31500 3.32609 3.33927 3.35951 3.36900 3.37191 3.39046 3.40510 3.42316 3.42371 3.43903 3.44811 3.46533 3.47643 3.49681 3.52033 3.52739 3.55400 3.56276 3.56561 3.57382 3.61439 3.62631 3.65305 3.66594 3.67891 3.68925 3.70511 3.71404 3.71737 3.75214 3.76204 3.77427 3.77849 3.78314 3.81002 3.81257 3.81980 3.83164 3.86132 3.86639 3.86783 3.89311 3.90441 3.91171 3.93123 3.98478 3.99555 3.99891 4.00358 4.00829 4.03195 4.05028 4.07377 4.11827 4.13148 4.14044 4.19878 4.20384 4.23177 4.24222 4.27509 4.28861 4.30527 4.31796 4.33979 4.34741 4.36172 4.36700 4.37842 4.38833 4.40280 4.42435 4.44854 4.46412 4.48314 4.50555 4.51035 4.51703 4.52427 4.55006 4.55637 4.56036 4.58093 4.61247 4.63230 4.66164 4.67880 4.70759 4.72755 4.75218 4.77134 4.77854 4.78531 4.80499 4.82182 4.84047 4.85512 4.89678 4.89764 4.92875 4.96143 4.96804 4.99837 5.01227 5.02492 5.10586 5.14049 5.21934 5.22450 5.30458 5.35197 5.50125 5.59856 5.67206 5.74116 5.78900 5.79846 5.81636 5.89307 5.93598 5.98038 6.06522 6.35080 6.36447 6.41186 6.54370 6.83850 7.09318 7.10518 7.12607 7.13243 7.18303 7.19325 7.20670 7.21768 7.22745 7.22793 7.23430 7.23524 7.24713 7.26888 7.32319 7.32977 7.35137 7.37169 7.39364 7.40032 7.43174 7.43177 7.45816 7.46716 7.49788 7.50871 7.50903 7.51481 7.56335 7.58274 7.59435 7.60082 7.61381 7.63785 7.65012 7.65982 7.75091 7.76693 7.78866 7.83598 7.83710 7.84095 7.88326 7.88814 7.90467 7.97217 8.00781 8.01581 8.05927 8.09777 8.13833 8.15795 8.19873 8.24772 8.25540 8.27601 8.31006 8.37239 8.38727 8.39403 8.39540 8.39937 8.41205 8.41912 8.43644 8.43906 8.44015 8.45710 8.49973 8.55244 8.58293 8.61954 8.65316 8.70188 8.71956 8.77964 8.95982 9.30689 9.31521 9.49041 9.52654 9.60809 9.63889 9.66042 9.75302 9.75988 10.39221 10.52192 10.71543 11.24229 11.49245 24.75338 24.91795 25.07501 25.16330 25.25978 25.27462 25.55886 25.56338 25.80640 25.85708 25.86965 26.03225 26.04651 36.31698 3-A. 0.5442 0.8389 0.0 0.0 -0.0 1.0 0.8389 -0.5442 -0.0 -0.5689 -0.4564 1.0253 -76.343 -61.244 137.586 -27.241 -21.853 49.094 -25.465 -20.429 45.894 1 C 13 -0.0 -0.0 1.0 -0.2565 0.9665 0.0 0.9665 0.2565 0.0 -0.1177 -0.0042 0.1219 -15.796 -0.566 16.362 -5.636 -0.202 5.838 -5.269 -0.189 5.458 2 C 13 -2.0E-4 -4.0E-4 1.0 0.552 0.8338 4.0E-4 0.8338 -0.552 -1.0E-4 -0.0403 -0.039 0.0793 -5.409 -5.231 10.64 -1.93 -1.866 3.797 -1.804 -1.745 3.549 3 C 13 -0.0 0.0 1.0 0.408 0.913 -0.0 0.913 -0.408 0.0 -0.0212 -0.0022 0.0235 -2.849 -0.298 3.148 -1.017 -0.106 1.123 -0.95 -0.099 1.05 4 C 13 0.546 0.8378 0.0 -1.0E-4 0.0 1.0 0.8378 -0.546 1.0E-4 -0.0408 -0.0158 0.0566 -5.477 -2.114 7.591 -1.954 -0.754 2.709 -1.827 -0.705 2.532 5 C 13 -0.0 -0.0 1.0 0.9669 0.2552 0.0 -0.2552 0.9669 -0.0 -0.0799 -0.0255 0.1054 -10.725 -3.421 14.145 -3.827 -1.221 5.047 -3.577 -1.141 4.718 6 C 13 0.4821 0.8761 0.0 -0.0 0.0 1.0 0.8761 -0.4821 0.0 -0.5704 -0.4554 1.0258 -76.547 -61.11 137.658 -27.314 -21.806 49.12 -25.533 -20.384 45.918 7 C 13 -0.0 0.0 1.0 -0.3621 0.9322 -0.0 0.9322 0.3621 -0.0 -0.1182 -0.0041 0.1222 -15.861 -0.544 16.405 -5.66 -0.194 5.854 -5.291 -0.181 5.472 8 C 13 0.4136 0.9104 -3.0E-4 1.0E-4 3.0E-4 1.0 0.9104 -0.4136 -0.0 -0.0392 -0.039 0.0782 -5.262 -5.237 10.499 -1.878 -1.869 3.746 -1.755 -1.747 3.502 9 C 13 0.0 0.0 1.0 -0.2769 0.9609 -0.0 0.9609 0.2769 -0.0 -0.0216 -0.0018 0.0234 -2.894 -0.241 3.134 -1.033 -0.086 1.118 -0.965 -0.08 1.045 10 C 13 -0.0 0.0 1.0 0.4467 0.8947 0.0 0.8947 -0.4467 0.0 -0.0189 -2.0E-4 0.0191 -2.532 -0.027 2.559 -0.904 -0.01 0.913 -0.845 -0.009 0.854 11 C 13 0.6131 0.79 -0.0 -1.0E-4 1.0E-4 1.0 0.79 -0.6131 1.0E-4 -0.0389 -0.0146 0.0535 -5.226 -1.955 7.181 -1.865 -0.698 2.562 -1.743 -0.652 2.395 12 C 13 -0.0 -0.0 1.0 0.9842 0.1769 0.0 -0.1769 0.9842 -0.0 -0.079 -0.026 0.1049 -10.597 -3.487 14.083 -3.781 -1.244 5.025 -3.535 -1.163 4.698 13 C 13 1.0E-4 -1.0E-4 1.0 -0.6957 0.7183 1.0E-4 0.7183 0.6957 0.0 -0.0125 -0.0105 0.0229 -6.655 -5.584 12.239 -2.375 -1.993 4.367 -2.22 -1.863 4.083 14 H 1 -1.0E-4 -0.0 1.0 0.9867 0.1625 1.0E-4 -0.1625 0.9867 0.0 -0.0062 -0.0027 0.0089 -3.319 -1.454 4.773 -1.184 -0.519 1.703 -1.107 -0.485 1.592 15 H 1 -1.0E-4 0.0 1.0 0.9173 -0.3982 1.0E-4 0.3982 0.9173 0.0 -0.0128 -0.0111 0.0239 -6.847 -5.92 12.767 -2.443 -2.112 4.555 -2.284 -1.975 4.259 16 H 1 -1.0E-4 1.0E-4 1.0 0.7516 -0.6596 1.0E-4 0.6596 0.7516 -0.0 -0.0126 -0.0105 0.0231 -6.727 -5.617 12.344 -2.4 -2.004 4.405 -2.244 -1.874 4.118 17 H 1 0.0 0.0 1.0 -0.1674 0.9859 -0.0 0.9859 0.1674 -0.0 -0.0042 -4.0E-4 0.0045 -2.215 -0.205 2.42 -0.79 -0.073 0.863 -0.739 -0.068 0.807 18 H 1 -1.0E-4 -0.0 1.0 0.9954 0.0958 1.0E-4 -0.0958 0.9954 0.0 -0.006 -0.0028 0.0088 -3.176 -1.494 4.669 -1.133 -0.533 1.666 -1.059 -0.498 1.558 19 H 1 0.0 -0.0 1.0 0.8854 -0.4647 -1.0E-4 0.4647 0.8854 0.0 -0.0127 -0.0111 0.0238 -6.786 -5.91 12.695 -2.421 -2.109 4.53 -2.263 -1.971 4.235 20 H 1 0.0544 1.9928 -0.0000 1.9936 -75.7824 -74.2436 -84.9480 5.9288 0.0003 -0.0000 2.5423 4.0810 -6.6233 5.9288 0.0003 -0.0000 1.8488 12.6297 0.0000 -0.8171 -3.5757 -0.0008 -0.0664 -1.2446 -0.0004 -0.0000 -2864.5106 -689.4809 -99.2944 164.1262 0.0076 13.3391 -0.0001 0.0004 -0.0000 -580.8924 -558.5927 -154.5096 0.0018 0.0008 3.6083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ12 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2+.c5.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-554.3675108 S2=2.013495 S2-1=0. S2A=2.000103 RMSD=8.029e-09 Dipole=-0.400047,0.6746366,-0.0034091 Quadrupole=-1.761767,6.6859117,-4.9241447,1.3842756,0.0078513,-0.028125 PG=C01 [X(C13H7N1)] 0 1.5742326926 1.6366852344 -0.0023629019 0 0.9423554609 0.4428896414 -0.001295752 0 -0.4989686025 0.4583149435 -0.0065526397 0 -2.4966573986 -0.698212449 -0.0105482597 0 -3.180944161 -1.9570217974 -0.0094732618 0 -4.5552732333 -2.0132668103 -0.0144196221 0 -5.2523733823 -0.7912131436 -0.0204827998 0 -4.7047518063 0.4443314571 -0.0220061762 0 -3.2688386548 0.5251772296 -0.0169321417 0 -2.569507645 1.7350480337 -0.0178669217 0 -1.1715175544 1.7409243993 -0.0127329946 0 -0.4034303682 2.9474601571 -0.0133736837 0 0.9712296399 2.9082746754 -0.0082053078 0 1.4461922274 -0.518316032 0.0033224464 0 -2.5724684536 -2.8559688943 -0.0046796869 0 -5.0787453985 -2.9645290562 -0.0136520977 0 -5.2956397096 1.3566892103 -0.0268180361 0 -3.1155886568 2.6757705798 -0.0225862969 0 -0.9281185007 3.9001439005 -0.0180352417 0 1.5614082485 3.8193587 -0.0086340396 0 -1.1523983935 -0.7113204094 -0.0056295848