Gaussian 16 GINC-BELVIS27 ZGHIDA anthracene-H2+.c4.q1.m2 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 46 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C14H8)] C1[X(C14H8)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-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;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-H2+.c4.q1.m2.gjf-169157/Gau-22480.inp" -scrdir="/temporal/zghida/anthracene-H2+.c4.q1.m2.gjf-169157/" chk=anthracene-H2+.c4.q1.m2.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 anthracene-H2+.c4.q1.m2 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 R24 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 1.3646 1.4258 1.4328 1.1005 1.3991 1.4287 1.3991 1.101 1.4328 1.4288 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 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 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 A37 A38 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 120.4489 120.7675 121.1578 118.0746 121.7035 118.7822 119.5142 120.9763 119.5252 119.4985 121.7006 119.5092 118.7901 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 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 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 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 D53 D54 D55 D56 D57 14 14 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 22 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 2 2 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 3 15 13 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 1 -0.1018 -179.9786 0.078 -179.9865 0.065 -0.106 179.9455 179.9003 -0.0317 -0.1515 179.9164 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 -0.021 179.996 179.7643 -0.0524 -0.2525 179.9308 -179.8326 0.0609 0.1839 -179.9227 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -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 179.9954 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 739.7615139521 22 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01753 0.01763 0.01769 0.01818 0.01819 0.01898 0.01935 0.01974 0.02001 0.02041 0.02097 0.02099 0.02101 0.02109 0.02114 0.02144 0.02224 0.02229 0.02344 0.12952 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16024 0.19824 0.22000 0.22776 0.23780 0.24093 0.24560 0.24719 0.25000 0.25000 0.30561 0.33567 0.33577 0.33629 0.33632 0.33657 0.33683 0.33691 0.34597 0.36418 0.38585 0.38698 0.38936 0.40583 0.41098 0.41767 0.45196 0.45768 0.45865 0.48025 0.49855 0.50310 0.50316 0.79086 -6.98066857e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 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 D53 D54 D55 D56 D57 2.59451 2.36805 2.71420 2.05009 2.66844 2.75333 2.66267 2.05406 2.67335 2.71968 2.62958 2.05196 2.65546 2.05011 2.62958 2.05011 2.67335 2.05196 2.66267 2.66844 2.05406 2.71420 2.59451 2.05009 2.23647 1.92982 2.22519 2.12818 2.09629 2.11691 2.06999 2.13481 2.07266 2.07571 2.12587 2.07838 2.07893 2.10192 2.08371 2.09755 2.10234 2.09070 2.09015 2.10233 2.09015 2.09070 2.10192 2.09756 2.08371 2.07893 2.07838 2.12587 2.13481 2.07572 2.07266 2.06999 2.11691 2.09629 1.92983 2.12818 2.22518 2.23644 0.00037 3.14142 -0.00000 3.14130 -0.00032 0.00021 -3.14142 3.14152 -0.00004 -0.00004 3.14159 3.14156 -0.00002 -0.00006 3.14154 -3.14154 0.00008 0.00002 -3.14155 3.14159 0.00003 -0.00003 -3.14159 3.14158 -0.00002 0.00002 -3.14158 0.00003 -3.14156 3.14159 -0.00000 -0.00001 3.14157 3.14159 -0.00002 -0.00001 3.14157 -3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00003 -0.00008 -3.14158 3.14150 -0.00000 0.00012 -3.14148 -3.14156 0.00003 0.00035 3.14141 -3.14123 -0.00018 -0.00037 -3.14139 -0.00014 0.00014 0.00003 0.00002 -0.00009 -0.00006 0.00004 -0.00003 -0.00003 0.00007 0.00010 -0.00003 -0.00009 -0.00002 0.00010 -0.00002 -0.00003 -0.00003 0.00004 -0.00009 -0.00003 0.00003 -0.00014 0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00005 -0.00001 0.00005 -0.00005 0.00004 0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00002 -0.00005 0.00001 0.00004 0.00005 -0.00001 -0.00005 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00008 -0.00056 0.00028 -0.00003 0.00003 -0.00016 -0.00000 0.00008 -0.00013 -0.00000 0.00014 0.00007 -0.00015 0.00008 0.00014 0.00008 -0.00013 0.00007 -0.00000 0.00003 0.00008 0.00028 -0.00008 -0.00003 0.00007 0.00003 0.00001 -0.00003 0.00019 -0.00010 -0.00009 0.00020 -0.00014 -0.00006 0.00008 -0.00011 0.00003 -0.00003 0.00017 -0.00014 0.00000 -0.00016 0.00015 0.00000 0.00015 -0.00016 -0.00003 -0.00014 0.00017 0.00003 -0.00011 0.00008 0.00020 -0.00006 -0.00014 -0.00009 -0.00010 0.00019 0.00003 -0.00003 0.00001 0.00008 -0.00010 0.00007 -0.00002 0.00011 0.00012 -0.00004 -0.00004 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00005 0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00007 0.00006 -0.00006 0.00007 0.00011 -0.00004 -0.00036 0.00085 -0.00003 0.00010 -0.00030 -0.00017 0.00010 -0.00013 -0.00004 0.00028 0.00020 -0.00014 -0.00022 -0.00013 0.00020 -0.00013 -0.00004 -0.00014 0.00010 -0.00030 -0.00013 -0.00003 -0.00036 0.00010 -0.00011 0.00007 0.00032 -0.00039 -0.00032 0.00004 0.00028 -0.00039 0.00032 0.00008 -0.00001 0.00011 -0.00010 0.00015 0.00000 -0.00015 -0.00005 -0.00006 0.00010 -0.00005 0.00010 -0.00006 0.00015 -0.00015 0.00001 -0.00010 0.00011 -0.00001 -0.00039 0.00007 0.00032 0.00029 0.00004 -0.00032 0.00007 -0.00039 0.00032 -0.00010 -0.00081 0.00035 0.00001 0.00068 0.00071 -0.00040 -0.00037 0.00010 0.00003 0.00007 0.00000 0.00006 0.00006 0.00009 0.00008 -0.00006 -0.00013 0.00001 -0.00006 -0.00001 -0.00007 0.00006 -0.00000 0.00001 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 0.00003 0.00002 0.00001 0.00004 0.00001 0.00004 -0.00000 0.00003 -0.00003 -0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00015 -0.00005 0.00015 -0.00005 -0.00020 -0.00020 0.00000 0.00000 -0.00078 0.00038 -0.00079 0.00038 0.00081 -0.00043 -0.00044 0.00029 0.00025 0.00007 -0.00027 -0.00033 0.00010 -0.00005 -0.00017 0.00028 0.00034 -0.00007 -0.00037 -0.00005 0.00034 -0.00005 -0.00017 -0.00007 0.00010 -0.00027 -0.00005 0.00026 -0.00044 0.00007 -0.00004 0.00010 0.00033 -0.00042 -0.00013 -0.00006 0.00020 -0.00019 0.00018 0.00001 0.00008 -0.00001 -0.00007 0.00011 0.00018 -0.00029 -0.00004 -0.00021 0.00026 -0.00004 0.00025 -0.00021 0.00011 -0.00029 0.00018 -0.00007 -0.00001 0.00008 -0.00019 0.00001 0.00018 0.00020 -0.00007 -0.00013 0.00009 -0.00042 0.00033 -0.00003 -0.00091 0.00042 -0.00000 0.00079 0.00083 -0.00045 -0.00041 0.00014 0.00005 0.00011 0.00002 0.00002 0.00002 0.00005 0.00005 -0.00011 -0.00014 -0.00002 -0.00005 0.00001 -0.00001 0.00004 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00016 -0.00001 0.00016 0.00000 -0.00018 -0.00019 -0.00002 -0.00002 -0.00085 0.00044 -0.00085 0.00044 0.00092 -0.00046 2.59407 2.36835 2.71445 2.05016 2.66817 2.75299 2.66277 2.05401 2.67318 2.71997 2.62992 2.05189 2.65509 2.05006 2.62992 2.05006 2.67318 2.05189 2.66277 2.66817 2.05401 2.71445 2.59407 2.05016 2.23643 1.92992 2.22551 2.12776 2.09616 2.11684 2.07019 2.13462 2.07284 2.07573 2.12595 2.07838 2.07886 2.10203 2.08389 2.09727 2.10229 2.09049 2.09041 2.10229 2.09041 2.09048 2.10203 2.09727 2.08389 2.07886 2.07838 2.12595 2.13462 2.07573 2.07284 2.07019 2.11684 2.09616 1.92992 2.12776 2.22551 2.23641 -0.00054 -3.14134 -0.00001 -3.14109 0.00050 -0.00024 3.14136 -3.14152 0.00001 0.00007 -3.14158 3.14158 -0.00000 -0.00001 3.14159 3.14154 -0.00005 0.00000 -3.14159 -3.14159 0.00002 0.00000 -3.14157 3.14158 -0.00002 -0.00001 3.14158 0.00001 -3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00000 -0.00000 -3.14158 -3.14159 0.00002 0.00001 -3.14158 3.14159 -0.00000 0.00007 -3.14159 -3.14152 -0.00000 -0.00006 3.14152 -3.14158 0.00000 -0.00050 -3.14134 3.14110 0.00026 0.00055 3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000036 0.000947 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.488082e-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 R24 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 1.373 1.2531 1.4363 1.0849 1.4121 1.457 1.409 1.087 1.4147 1.4392 1.3915 1.0859 1.4052 1.0849 1.3915 1.0849 1.4147 1.0859 1.409 1.4121 1.087 1.4363 1.373 1.0849 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 A37 A38 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 128.1402 110.5705 127.4937 121.9358 120.1086 121.2898 118.6016 122.3158 118.7545 118.9297 121.8032 119.0826 119.1141 120.431 119.3881 120.181 120.4549 119.7883 119.7568 120.4549 119.7569 119.7882 120.431 120.1811 119.388 119.1141 119.0827 121.8032 122.3158 118.9297 118.7545 118.6015 121.2899 120.1086 110.5712 121.9356 127.4932 128.1384 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 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 D53 D54 D55 D56 14 14 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 2 2 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 3 15 13 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 0.021 -180.0098 -0.0003 -180.0167 -0.0186 0.0121 180.0102 -180.0042 -0.0022 -0.0024 -180.0003 179.9984 -0.0011 -0.0035 179.997 180.003 0.0048 0.001 -179.9973 -180.0002 0.0018 -0.002 -180.0 179.9993 -0.0013 0.001 180.0004 0.0017 -179.9982 179.9997 -0.0002 -0.0004 179.9988 179.9996 -0.0013 -0.0006 -180.0013 -179.9998 -0.0005 0.0003 -179.9991 180.001 0.0015 -0.0047 -179.9996 -180.0053 -0.0001 0.0071 180.0066 -179.9981 0.0014 0.0201 -180.0107 180.0206 -0.0102 -0.0211 -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|-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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-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;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 3.714613 2.473359 1.399130 0.000000 4.867377 3.754853 2.435168 1.399097 0.000000 6.162073 4.946686 3.754872 2.473328 1.432841 0.000000 7.299544 6.162013 4.867338 3.714530 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 4.219003 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 3.741910 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 2.442978 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 4.218957 3.741848 2.442982 2.807175 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 0.000000 2.819932 2.462821 1.428733 2.443031 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 1.399139 0.000000 2.422128 2.808747 2.462976 3.741978 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 2.473263 1.432797 0.000000 1.425753 2.422193 2.820134 4.219151 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 2.694930 4.089942 5.054266 6.366797 6.904923 6.294062 4.887168 4.617852 3.450361 3.909163 3.430723 0.000000 4.066138 2.707272 2.165152 1.100955 2.164834 2.706735 4.065576 4.865249 4.625552 3.441397 3.908131 3.441607 4.625885 4.865771 2.459979 0.000000 6.366960 5.054379 4.090050 2.695002 2.179105 1.100457 2.151054 3.430697 3.909224 3.450530 4.618002 4.887353 6.294227 6.905158 4.919486 2.459509 0.000000 8.282146 7.090866 5.856757 4.618517 3.438325 2.148625 1.099996 2.178109 3.402773 3.919669 5.318737 6.151709 7.565841 8.492856 7.187572 4.785628 2.499822 0.000000 8.492876 7.565875 6.151723 5.318679 3.919607 3.402539 2.177763 1.099994 2.148935 3.438530 4.618786 5.856986 7.091040 8.282334 8.004824 5.942780 4.320147 2.478192 0.000000 6.904831 6.294000 4.887164 4.617881 3.450460 3.909220 3.430726 2.151091 1.100455 2.179042 2.694862 4.089920 5.054090 6.366707 7.020966 5.580465 5.009569 4.320496 2.500380 0.000000 4.865544 4.625740 3.441573 3.908131 3.441443 4.625600 4.865269 4.065544 2.706699 2.164834 1.100955 2.165159 2.707114 4.066000 5.580640 5.009086 5.580560 5.942904 4.785977 2.459346 0.000000 3.430716 3.909167 3.450463 4.617901 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.694745 2.178994 1.100482 2.151193 5.009535 5.580716 7.021068 8.004713 7.187653 4.919041 2.459696 0.000000 C14H8(1+,2) 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.7501,.7129,.0039;-2.5736,1.4044,.0019;-1.3179,.7144,-.0003;-.1003,1.4036,-.0021;1.1173,.7144,-.0022;2.373,1.4044,-.003;3.5494,.7128,.0017;3.5494,-.713,.0041;2.3729,-1.4044,.0016;1.1172,-.7144,-.0019;-.1004,-1.4036,-.0028;-1.318,-.7143,-.0019;-2.5737,-1.4044,-.0011;-3.7502,-.7129,.0015;-2.56,2.5048,.0041;-.1,2.5046,-.0022;2.3595,2.5047,-.0044;4.5153,1.2392,.0036;4.5154,-1.239,.0064;2.3592,-2.5048,.0015;-.1002,-2.5045,-.0026;-2.5599,-2.5048,-.0029; 2.1795398 0.4718634 0.3878877 -10.40063 -10.40014 -10.39362 -10.39361 -10.39267 -10.39266 -10.38210 -10.38167 -10.37684 -10.37641 -10.37359 -10.37358 -10.36614 -10.36570 -1.06593 -1.02710 -0.97751 -0.96811 -0.92790 -0.90791 -0.88189 -0.80950 -0.78534 -0.77757 -0.75852 -0.69471 -0.68385 -0.67221 -0.62532 -0.62429 -0.61522 -0.60400 -0.58677 -0.58408 -0.58216 -0.57294 -0.53749 -0.53724 -0.52036 -0.50298 -0.48447 -0.48033 -0.43586 -0.41259 -0.40559 -0.38243 -0.28746 -0.24453 -0.18260 -0.17017 -0.14053 -0.10453 -0.05109 -0.04599 -0.02732 -0.01645 -0.00462 -0.00191 0.02404 0.02826 0.03806 0.05093 0.06549 0.09326 0.10318 0.13011 0.14932 0.15311 0.15582 0.17327 0.19239 0.23136 0.27787 0.31469 0.32999 0.33067 0.33552 0.33617 0.35947 0.36289 0.37204 0.37366 0.38431 0.39030 0.39570 0.40598 0.40726 0.41969 0.43178 0.43227 0.43437 0.44240 0.46201 0.46447 0.46524 0.46630 0.46833 0.47535 0.50004 0.50497 0.52656 0.53435 0.56621 0.58623 0.62096 0.63500 0.65133 0.65785 0.65979 0.66582 0.66605 0.67974 0.68366 0.68723 0.72367 0.74832 0.75834 0.77186 0.79917 0.80150 0.83347 0.84091 0.86590 0.89192 0.90856 0.92500 0.98566 0.98592 0.99886 1.02889 1.04337 1.05287 1.08544 1.09233 1.12455 1.14597 1.15225 1.16856 1.17237 1.18943 1.21380 1.23495 1.23865 1.25023 1.26863 1.27626 1.28443 1.32126 1.35437 1.35634 1.37155 1.51089 1.54207 1.54778 1.55649 1.57211 1.59498 1.63042 1.63742 1.66424 1.67033 1.67458 1.69875 1.70619 1.72145 1.73869 1.74842 1.75317 1.77681 1.77682 1.79212 1.83393 1.85424 1.88403 1.88688 1.91383 1.92687 1.97800 1.99371 2.03071 2.06163 2.06194 2.06704 2.09935 2.10239 2.11465 2.12462 2.12826 2.14275 2.15495 2.21328 2.21920 2.23834 2.24567 2.27269 2.29216 2.29918 2.29933 2.32880 2.36221 2.38359 2.38480 2.40444 2.40453 2.41519 2.42001 2.42928 2.45061 2.47330 2.48894 2.50321 2.53560 2.55680 2.57432 2.60597 2.64791 2.65013 2.69825 2.69923 2.70893 2.82795 2.85502 2.90093 2.93526 2.96234 3.01874 3.05331 3.06339 3.10639 3.19315 3.22453 3.24233 3.29404 3.36893 3.53491 3.68234 3.86833 3.92261 3.93380 3.95938 3.97393 3.98088 4.02177 4.10755 4.18502 4.22888 4.32449 4.33474 4.55414 4.76858 -10.40014 -10.39965 -10.39080 -10.39080 -10.38973 -10.38973 -10.38269 -10.38226 -10.37753 -10.37710 -10.37150 -10.37150 -10.36554 -10.36509 -1.06248 -1.02438 -0.97238 -0.96138 -0.92287 -0.90724 -0.87313 -0.80636 -0.78273 -0.77454 -0.75614 -0.69148 -0.68225 -0.67003 -0.62333 -0.62318 -0.61284 -0.60246 -0.58475 -0.58218 -0.57281 -0.57148 -0.53646 -0.52937 -0.51849 -0.50247 -0.46588 -0.46433 -0.41668 -0.41281 -0.40511 -0.32483 -0.28582 -0.22386 -0.17784 -0.15856 -0.12676 -0.09287 -0.05007 -0.04446 -0.02472 -0.00810 -0.00242 -0.00062 0.02589 0.02944 0.04462 0.05221 0.06637 0.09733 0.10499 0.13157 0.15005 0.15421 0.15760 0.17517 0.19376 0.23468 0.27994 0.31734 0.33179 0.33695 0.33719 0.33724 0.36443 0.36487 0.37287 0.38570 0.38800 0.39122 0.40373 0.40720 0.41047 0.42254 0.43636 0.43675 0.43956 0.44643 0.46366 0.46641 0.46929 0.47056 0.47085 0.48378 0.50308 0.50719 0.52918 0.54253 0.56875 0.59413 0.62343 0.63735 0.65224 0.65962 0.66072 0.66726 0.66758 0.67997 0.68487 0.68865 0.72476 0.75037 0.76220 0.77277 0.80140 0.80413 0.83500 0.84297 0.86915 0.89274 0.90985 0.92624 0.98655 0.98841 1.00044 1.03128 1.04825 1.05749 1.09018 1.09303 1.12621 1.15283 1.15377 1.17714 1.18008 1.19435 1.21492 1.23846 1.24572 1.25213 1.27179 1.27794 1.29130 1.32334 1.35620 1.36014 1.37422 1.51278 1.54451 1.55264 1.55774 1.57278 1.59699 1.63861 1.64661 1.66675 1.67273 1.68065 1.70177 1.71060 1.72594 1.74148 1.75160 1.75685 1.77746 1.78081 1.79605 1.83716 1.85630 1.88685 1.88940 1.91457 1.92713 1.98198 1.99649 2.03186 2.06358 2.06673 2.06708 2.10880 2.11079 2.12062 2.13137 2.13397 2.15138 2.15718 2.21491 2.22284 2.23932 2.24857 2.27482 2.29295 2.29968 2.30409 2.33390 2.36697 2.38444 2.38975 2.40531 2.40540 2.41587 2.42504 2.43428 2.45114 2.47411 2.49291 2.50656 2.54135 2.56037 2.57880 2.60480 2.64863 2.65498 2.70046 2.70174 2.70947 2.82941 2.85633 2.90195 2.93703 2.96398 3.02143 3.05360 3.06495 3.10726 3.19388 3.22559 3.24437 3.29512 3.37010 3.53629 3.68352 3.87025 3.92446 3.93404 3.96345 3.97613 3.98425 4.02762 4.11403 4.18575 4.23264 4.32697 4.33946 4.55633 4.77129 2-A. 2.1084 0.0004 0.0019 2.1084 -36.9736 -54.3131 -80.2002 0.0009 0.0143 0.0021 20.1887 2.8492 -23.0379 0.0009 0.0143 0.0021 76.2704 0.0021 -0.0023 7.0382 0.0097 0.1546 1.7032 0.0001 -0.0175 -0.0596 -2288.6182 -577.1567 -81.1493 0.0061 0.5086 0.0104 0.0239 0.0215 0.0005 -487.3197 -522.9369 -141.3663 -0.0132 0.0056 0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5507,1.7345,-.0042;1.0495,.4563,-.0019;-.3866,.4774,-.0068;-1.1128,-.7337,-.0059;-2.5214,-.7673,-.0104;-3.238,-1.987,-.0093;-4.6296,-1.9869,-.0139;-5.3417,-.7755,-.0197;-4.665,.4404,-.0209;-3.2507,.4734,-.0163;-2.5363,1.6879,-.0174;-1.125,1.7334,-.0127;-.4449,2.9985,-.0139;.9157,2.8148,-.0093;1.6098,-.4727,.0023;-.5644,-1.6722,-.0015;-2.6922,-2.9257,-.0049;-5.1686,-2.9284,-.013;-6.4265,-.7886,-.0232;-5.2198,1.3739,-.0253;-3.0896,2.6234,-.0218;-.9841,3.9399,-.0185; 0.000000 1.372953 0.000000 2.309474 1.436293 0.000000 3.631290 2.468138 1.412077 0.000000 4.779263 3.774767 2.471151 1.409024 0.000000 6.064834 4.934902 3.768813 2.467309 1.414674 0.000000 7.214217 6.182351 4.906662 3.733403 2.435518 1.391516 0.000000 7.335244 6.508864 5.111039 4.229122 2.820305 2.427575 1.405208 0.000000 6.349073 5.714620 4.278620 3.741276 2.460449 2.815816 2.427575 1.391516 0.000000 4.964355 4.300342 2.864173 2.455198 1.439195 2.460449 2.820304 2.435519 1.414674 0.000000 4.087323 3.791456 2.467107 2.808965 2.455198 3.741275 4.229121 3.733402 2.467309 1.409023 0.000000 2.675713 2.521807 1.456998 2.467108 2.864174 4.278620 5.111039 4.906662 3.768813 2.471151 1.412078 0.000000 2.362271 2.948925 2.521807 3.791455 4.300341 5.714619 6.508863 6.182349 4.934900 3.774766 2.468137 1.436291 0.000000 1.253118 2.362286 2.675730 4.087339 4.964370 6.349088 7.335258 7.214229 6.064844 4.779275 3.631300 2.309485 1.372957 0.000000 2.207969 1.084863 2.210955 2.735107 4.141740 5.078906 6.420518 6.958133 6.340983 4.951823 4.675311 3.513685 4.033738 3.359951 0.000000 4.009925 2.671214 2.156890 1.086962 2.156054 2.692088 4.077294 4.860690 4.612831 3.438009 3.895924 3.451409 4.672207 4.724800 2.483205 0.000000 6.302426 5.043712 4.110592 2.701804 2.165177 1.085850 2.152817 3.412196 3.901657 3.444701 4.616214 4.915662 6.336146 6.780166 4.952309 2.469598 0.000000 8.178752 7.079646 5.870828 4.611548 3.417296 2.147836 1.084869 2.159813 3.406216 3.905140 5.313988 6.171145 7.578975 8.366752 7.209564 4.772464 2.476369 0.000000 8.366737 7.578976 6.171144 5.313989 3.905140 3.406217 2.159814 1.084869 2.147834 3.417295 4.611546 5.870828 7.079643 8.178762 8.042538 5.928269 4.302536 2.482092 0.000000 6.780148 6.336146 4.915660 4.616213 3.444701 3.901657 3.412197 2.152818 1.085850 2.165177 2.701801 4.110591 5.043708 6.302432 7.074877 5.563361 4.987491 4.302536 2.476369 0.000000 4.724783 4.672207 3.451408 3.895924 3.438009 4.612831 4.860690 4.077294 2.692088 2.156054 1.086962 2.156890 2.671211 4.009929 5.627721 4.982881 5.563361 5.928269 4.772463 2.469596 0.000000 3.359939 4.033738 3.513683 4.675309 4.951818 6.340979 6.958128 6.420512 5.078899 4.141735 2.735102 2.210951 1.084863 2.207968 5.118513 5.627719 7.074874 8.042533 7.209556 4.952300 2.483198 0.000000 C14H8(1+,2) 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6616,.6266,-.0002;-2.5818,1.4745,.0001;-1.3544,.7285,.0001;-.1147,1.4045,0;1.1167,.7196,0;2.3526,1.4079,0;3.5522,.7026,0;3.5522,-.7026,0;2.3526,-1.4079,0;1.1167,-.7196,0;-.1147,-1.4045,0;-1.3544,-.7285,.0001;-2.5818,-1.4745,.0002;-3.6617,-.6266,-.0002;-2.594,2.5593,0;-.1118,2.4914,0;2.3578,2.4937,0;4.494,1.241,0;4.494,-1.241,0;2.3578,-2.4937,-.0001;-.1118,-2.4914,-.0001;-2.594,-2.5593,.0001; 2.1516571 0.4782072 0.3912514 0.7633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.00213 0.01315 -0.01028 0.02958 -0.01083 0.01475 0.00111 0.00111 0.01475 -0.01083 0.02957 -0.01028 0.01315 -0.00213 -0.00201 -0.00421 -0.00232 -0.00087 -0.00087 -0.00232 -0.00421 -0.00201 -2.39147 14.78333 -11.55766 33.24802 -12.17177 16.57870 1.24414 1.24412 16.57630 -12.17062 33.24634 -11.55592 14.78334 -2.39214 -9.00235 -18.83553 -10.35149 -3.88837 -3.88879 -10.35062 -18.83480 -9.00283 -0.85334 5.27506 -4.12406 11.86372 -4.34319 5.91569 0.44394 0.44393 5.91483 -4.34278 11.86312 -4.12344 5.27506 -0.85357 -3.21226 -6.72099 -3.69367 -1.38747 -1.38762 -3.69336 -6.72072 -3.21243 -0.79771 4.93119 -3.85522 11.09035 -4.06007 5.53006 0.41500 0.41499 5.52926 -4.05968 11.08979 -3.85464 4.93119 -0.79793 -3.00286 -6.28286 -3.45289 -1.29702 -1.29716 -3.45260 -6.28261 -3.00302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.020321 -0.070839 0.022882 -0.149825 0.026977 -0.079025 -0.025974 -0.025977 -0.079019 0.026972 -0.149820 0.022879 -0.070839 -0.020340 -0.006528 -0.016512 -0.007832 0.007340 0.007341 -0.007830 -0.016511 -0.006527 -0.025474 -0.073966 0.011700 -0.147710 0.015230 -0.083083 -0.028291 -0.028296 -0.083079 0.015225 -0.147705 0.011700 -0.073966 -0.025486 0.009969 0.020315 0.011390 -0.004558 -0.004559 0.011389 0.020314 0.009969 0.045795 0.144804 -0.034582 0.297535 -0.042207 0.162108 0.054264 0.054273 0.162098 -0.042197 0.297524 -0.034579 0.144804 0.045826 -0.003441 -0.003803 -0.003559 -0.002781 -0.002782 -0.003559 -0.003803 -0.003441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.003184 0.002065 0.002710 0.000201 -0.002415 -0.002146 -0.002587 0.002586 0.002145 0.002415 -0.000200 -0.002709 -0.002067 -0.003191 0.000860 0.000082 -0.001312 0.002823 -0.002821 0.001316 -0.000080 -0.000862 0.000125 0.000544 -0.000073 0.000542 -0.000058 -0.000434 -0.000328 -0.000142 -0.000727 0.000099 -0.000044 -0.000030 0.000305 0.000011 0.000010 0.000015 -0.000012 0.000022 0.000032 -0.000019 -0.000001 0.000006 -0.000067 -0.000264 -0.000026 0.000239 0.000012 0.000526 0.000199 0.000151 0.000011 -0.000008 -0.000100 -0.000024 -0.000351 -0.000127 0.000019 -0.000015 -0.000025 0.000015 -0.000005 0.000015 0.000010 0.000022 -0.4307 0.9025 0.0016 0.9025 0.4307 -0.0013 0.0019 -9.0E-4 1.0 -0.027 -0.0188 0.0458 -3.622 -2.523 6.145 -1.293 -0.9 2.193 -1.208 -0.842 2.05 1 C 13 -0.4454 0.8954 0.0022 0.8954 0.4454 -0.0017 0.0025 -0.0012 1.0 -0.075 -0.0698 0.1448 -10.063 -9.368 19.432 -3.591 -3.343 6.934 -3.357 -3.125 6.482 2 C 13 0.0012 5.0E-4 1.0 -0.2238 0.9746 -2.0E-4 0.9746 0.2238 -0.0013 -0.0346 0.0111 0.0235 -4.641 1.487 3.154 -1.656 0.53 1.125 -1.548 0.496 1.052 3 C 13 0.9956 -0.0937 -0.0012 0.0937 0.9956 -6.0E-4 0.0012 5.0E-4 1.0 -0.1498 -0.1477 0.2975 -20.108 -19.819 39.926 -7.175 -7.072 14.247 -6.707 -6.611 13.318 4 C 13 8.0E-4 -2.0E-4 1.0 0.1938 0.981 0.0 0.981 -0.1938 -9.0E-4 -0.0422 0.0148 0.0275 -5.664 1.98 3.684 -2.021 0.706 1.315 -1.889 0.66 1.229 5 C 13 0.3955 0.9185 -0.0013 0.9185 -0.3955 0.0025 -0.0018 0.0022 1.0 -0.084 -0.0781 0.1621 -11.273 -10.481 21.754 -4.022 -3.74 7.762 -3.76 -3.496 7.256 6 C 13 0.5437 0.8393 1.0E-4 0.8393 -0.5437 0.0049 -0.0042 0.0025 1.0 -0.03 -0.0243 0.0543 -4.021 -3.261 7.282 -1.435 -1.164 2.598 -1.341 -1.088 2.429 7 C 13 -0.5435 0.8394 -0.0024 0.8394 0.5435 5.0E-4 -0.0017 0.0018 1.0 -0.03 -0.0243 0.0543 -4.022 -3.261 7.283 -1.435 -1.164 2.599 -1.342 -1.088 2.429 8 C 13 -0.3954 0.9185 -0.0012 0.9185 0.3954 0.0028 -0.003 0.0 1.0 -0.084 -0.0781 0.1621 -11.272 -10.48 21.752 -4.022 -3.74 7.762 -3.76 -3.496 7.256 9 C 13 -0.0014 2.0E-4 1.0 -0.1938 0.981 -5.0E-4 0.981 0.1938 0.0014 -0.0422 0.0147 0.0274 -5.663 1.979 3.683 -2.021 0.706 1.314 -1.889 0.66 1.229 10 C 13 0.9956 0.0935 1.0E-4 -0.0935 0.9956 2.0E-4 -1.0E-4 -2.0E-4 1.0 -0.1498 -0.1477 0.2975 -20.107 -19.818 39.925 -7.175 -7.072 14.246 -6.707 -6.611 13.318 11 C 13 5.0E-4 5.0E-4 1.0 0.2237 0.9746 -7.0E-4 0.9746 -0.2237 -4.0E-4 -0.0346 0.0111 0.0235 -4.64 1.487 3.154 -1.656 0.53 1.125 -1.548 0.496 1.052 12 C 13 0.4453 0.8954 8.0E-4 0.8954 -0.4453 -0.002 0.0014 -0.0016 1.0 -0.075 -0.0698 0.1448 -10.063 -9.368 19.431 -3.591 -3.343 6.934 -3.357 -3.125 6.482 13 C 13 0.4314 0.9022 0.0015 0.9022 -0.4314 -0.001 3.0E-4 -0.0018 1.0 -0.027 -0.0188 0.0458 -3.625 -2.525 6.149 -1.293 -0.901 2.194 -1.209 -0.842 2.051 14 C 13 0.9986 -0.0519 -0.003 0.0029 -0.0016 1.0 0.0519 0.9987 0.0015 -0.0066 -0.0034 0.01 -3.507 -1.836 5.343 -1.251 -0.655 1.906 -1.17 -0.612 1.782 15 H 1 1.0 -0.0022 -0.0012 0.0012 6.0E-4 1.0 0.0022 1.0 -6.0E-4 -0.0165 -0.0038 0.0203 -8.81 -2.029 10.839 -3.144 -0.724 3.868 -2.939 -0.677 3.616 16 H 1 0.9977 0.0678 0.0032 -0.0033 0.0014 1.0 -0.0678 0.9977 -0.0016 -0.0079 -0.0036 0.0115 -4.226 -1.899 6.125 -1.508 -0.678 2.186 -1.41 -0.633 2.043 17 H 1 -0.2197 0.9755 -0.0042 -0.0032 0.0036 1.0 0.9756 0.2197 0.0023 -0.0052 -0.0028 0.008 -2.772 -1.484 4.256 -0.989 -0.53 1.518 -0.924 -0.495 1.42 18 H 1 0.2195 0.9756 -7.0E-4 -0.0028 0.0013 1.0 0.9756 -0.2195 0.003 -0.0052 -0.0028 0.008 -2.771 -1.484 4.255 -0.989 -0.53 1.518 -0.924 -0.495 1.419 19 H 1 0.9977 -0.068 0.0046 -0.0047 -6.0E-4 1.0 0.068 0.9977 9.0E-4 -0.0079 -0.0036 0.0115 -4.225 -1.899 6.125 -1.508 -0.678 2.185 -1.409 -0.633 2.043 20 H 1 1.0 0.0022 1.0E-4 -1.0E-4 -4.0E-4 1.0 -0.0022 1.0 4.0E-4 -0.0165 -0.0038 0.0203 -8.81 -2.029 10.839 -3.144 -0.724 3.868 -2.939 -0.677 3.615 21 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.096926415 0.139044143 -0.001059743 0.030147415 -0.036367045 0.000404730 0.008085121 0.015999646 -0.000135876 0.009459822 -0.014439601 0.000129090 -0.011479181 -0.012226988 -0.000228909 0.031002828 -0.001158747 0.000342405 -0.031022277 0.001008441 -0.000078382 -0.014233766 -0.027692172 -0.000027327 0.014047955 0.027662729 -0.000222421 -0.016294482 -0.004104788 0.000134488 -0.008006877 0.015281653 -0.000004474 0.017846104 -0.000717753 0.000128978 -0.017098784 0.043999268 -0.000237685 0.074341655 -0.152311881 0.000922607 -0.005621997 0.004996864 -0.000112660 -0.004488351 0.007898183 -0.000039479 -0.005918923 0.007415596 -0.000059583 0.006267218 0.007901362 -0.000055117 0.009946978 0.001703429 0.000064334 0.003588295 -0.008783204 0.000082106 0.004715983 -0.007764991 0.000005273 0.001641682 -0.007344145 0.000047645 0.152311881 0.032153816 0.7645 0.7652 0.7654 0.7654 10 -537.944750453 0.7654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.00417 0.01590 -0.01127 0.03145 -0.01146 0.01533 0.00068 0.00068 0.01533 -0.01146 0.03145 -0.01127 0.01590 -0.00416 -0.00230 -0.00440 -0.00235 -0.00078 -0.00078 -0.00235 -0.00440 -0.00230 -4.68666 17.87528 -12.67417 35.35305 -12.88294 17.23185 0.76861 0.76854 17.23191 -12.88284 35.35306 -12.67282 17.87422 -4.67889 -10.28561 -19.68938 -10.49440 -3.50255 -3.50251 -10.49442 -19.68931 -10.28472 -1.67232 6.37834 -4.52246 12.61485 -4.59695 6.14875 0.27426 0.27424 6.14878 -4.59692 12.61485 -4.52198 6.37797 -1.66954 -3.67016 -7.02566 -3.74466 -1.24980 -1.24978 -3.74467 -7.02564 -3.66984 -1.56330 5.96255 -4.22765 11.79251 -4.29729 5.74793 0.25638 0.25636 5.74795 -4.29725 11.79251 -4.22720 5.96220 -1.56071 -3.43091 -6.56767 -3.50055 -1.16832 -1.16831 -3.50056 -6.56765 -3.43061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008547 -0.080268 0.026155 -0.157185 0.029232 -0.080075 -0.022516 -0.022516 -0.080075 0.029232 -0.157185 0.026155 -0.080265 -0.008534 -0.008128 -0.017868 -0.008232 0.007036 0.007036 -0.008232 -0.017867 -0.008128 -0.012706 -0.083822 0.016079 -0.155034 0.017504 -0.084135 -0.024479 -0.024479 -0.084135 0.017504 -0.155033 0.016078 -0.083820 -0.012716 0.011261 0.021452 0.011528 -0.004457 -0.004457 0.011528 0.021452 0.011261 0.021252 0.164089 -0.042234 0.312219 -0.046736 0.164210 0.046995 0.046995 0.164210 -0.046736 0.312218 -0.042233 0.164085 0.021250 -0.003133 -0.003584 -0.003296 -0.002579 -0.002579 -0.003296 -0.003584 -0.003133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.004317 0.001537 0.001823 0.000049 -0.002044 -0.002025 -0.002218 0.002218 0.002025 0.002044 -0.000049 -0.001822 -0.001537 -0.004305 -0.000087 0.000133 -0.000864 0.002533 -0.002533 0.000864 -0.000133 0.000086 0.000005 -0.000051 -0.000008 0.000021 -0.000003 -0.000007 0.000000 0.000003 -0.000008 -0.000004 0.000039 -0.000011 -0.000049 0.000006 -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000002 -0.000014 -0.000011 0.000003 0.000018 0.000001 -0.000003 -0.000002 0.000000 -0.000007 -0.000001 -0.000023 -0.000003 0.000019 0.000018 -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000003 PT7042.600S 2020-01-27T11:34:25.000 -10.39595 -10.39594 -10.39182 -10.39182 -10.38500 -10.38465 -10.37487 -10.37447 -10.37145 -10.37144 -10.37055 -10.36889 -10.36329 -10.36278 -1.06316 -1.03069 -0.97814 -0.96728 -0.92896 -0.90864 -0.87736 -0.81769 -0.77956 -0.77864 -0.76764 -0.68919 -0.68697 -0.66922 -0.63429 -0.62832 -0.62119 -0.60502 -0.59024 -0.58217 -0.57963 -0.57712 -0.54186 -0.54013 -0.51692 -0.50472 -0.48302 -0.48181 -0.43365 -0.42023 -0.41297 -0.37528 -0.25043 -0.22870 -0.17877 -0.17298 -0.14278 -0.08989 -0.04521 -0.04189 -0.02553 -0.00514 -0.00345 0.00040 0.02928 0.02932 0.03753 0.04364 0.06868 0.09636 0.11655 0.12934 0.13714 0.15026 0.17117 0.18018 0.19499 0.23543 0.27585 0.32177 0.32639 0.32843 0.33179 0.33802 0.35981 0.36399 0.36749 0.37388 0.38413 0.39444 0.39787 0.40204 0.41225 0.42040 0.43226 0.44196 0.44988 0.45149 0.45290 0.45932 0.46245 0.46616 0.48189 0.49648 0.52385 0.53440 0.53502 0.53666 0.56032 0.59348 0.62480 0.64561 0.65534 0.65924 0.66445 0.66993 0.67038 0.67844 0.68279 0.68592 0.73220 0.74331 0.76577 0.76677 0.78618 0.81607 0.84765 0.84788 0.86935 0.89974 0.90216 0.95323 0.98331 0.99584 1.02094 1.03474 1.04547 1.06063 1.09338 1.09935 1.12125 1.13581 1.15844 1.16296 1.17199 1.17757 1.19921 1.22529 1.23916 1.25079 1.26513 1.28056 1.32589 1.32622 1.34729 1.36397 1.36646 1.51849 1.54632 1.55606 1.57281 1.59516 1.61637 1.62383 1.63673 1.67330 1.68131 1.68312 1.69705 1.70217 1.72630 1.74092 1.75168 1.75723 1.77267 1.79223 1.79267 1.83086 1.86135 1.87774 1.89441 1.91560 1.97626 2.00544 2.01545 2.02386 2.05942 2.06953 2.08014 2.09917 2.11219 2.11511 2.11646 2.11952 2.15078 2.16805 2.22894 2.25284 2.25362 2.26676 2.28567 2.29425 2.29727 2.31235 2.33547 2.38721 2.40376 2.40502 2.41488 2.41843 2.43203 2.44119 2.45131 2.47025 2.51019 2.51426 2.53382 2.55438 2.56581 2.59266 2.59345 2.65937 2.67576 2.70150 2.71388 2.77149 2.82474 2.90186 2.90218 2.95294 2.99284 3.03260 3.07858 3.08770 3.14109 3.20959 3.25598 3.27230 3.31426 3.44293 3.53452 3.69352 3.90633 3.93276 3.95972 3.96511 3.97404 3.99485 4.03251 4.11326 4.20924 4.24032 4.33840 4.34631 4.56497 4.76376 -10.39381 -10.39381 -10.38775 -10.38775 -10.38570 -10.38534 -10.37562 -10.37522 -10.37038 -10.36933 -10.36933 -10.36871 -10.36278 -10.36227 -1.05987 -1.02814 -0.97340 -0.96055 -0.92393 -0.90868 -0.86824 -0.81463 -0.77612 -0.77609 -0.76484 -0.68602 -0.68545 -0.66710 -0.63241 -0.62699 -0.61901 -0.60387 -0.58786 -0.57991 -0.57548 -0.57052 -0.54083 -0.53264 -0.51496 -0.50412 -0.46897 -0.46268 -0.42019 -0.41476 -0.41463 -0.31603 -0.22834 -0.22743 -0.16860 -0.16598 -0.12817 -0.07943 -0.04407 -0.04030 -0.02281 -0.00267 0.00172 0.00420 0.03026 0.03112 0.04379 0.04464 0.06987 0.10057 0.11795 0.13083 0.13792 0.15174 0.17305 0.18139 0.19710 0.23906 0.27812 0.32255 0.32631 0.33189 0.33904 0.33906 0.36457 0.36664 0.36839 0.38552 0.38891 0.39949 0.40223 0.40255 0.41465 0.42574 0.44068 0.44627 0.45191 0.45498 0.45555 0.46090 0.46715 0.46906 0.49079 0.49948 0.52524 0.53657 0.53758 0.54511 0.56282 0.60036 0.62746 0.64797 0.65678 0.65995 0.66581 0.67150 0.67161 0.67872 0.68446 0.68723 0.73329 0.74723 0.76751 0.76824 0.78825 0.81780 0.84908 0.85020 0.87258 0.90088 0.90353 0.95499 0.98404 0.99768 1.02358 1.03608 1.05036 1.06518 1.09811 1.09987 1.12292 1.14256 1.16072 1.17127 1.18065 1.18237 1.20033 1.22889 1.24613 1.25257 1.26819 1.28220 1.32939 1.33335 1.34922 1.36488 1.36917 1.52210 1.54812 1.55668 1.57507 1.59805 1.61774 1.63209 1.64608 1.67941 1.68447 1.68575 1.70110 1.70484 1.73088 1.74334 1.75401 1.76210 1.77715 1.79341 1.79605 1.83400 1.86299 1.88041 1.89768 1.91497 1.97745 2.00930 2.01618 2.02548 2.06585 2.07039 2.08578 2.10868 2.11623 2.12103 2.12346 2.12443 2.15974 2.16982 2.23041 2.25456 2.25661 2.26986 2.28742 2.29531 2.29845 2.31757 2.34116 2.38804 2.40861 2.40963 2.41556 2.41915 2.43749 2.44585 2.45278 2.47120 2.51332 2.51464 2.53952 2.55813 2.56900 2.59210 2.59719 2.66504 2.67684 2.70165 2.71662 2.77271 2.82620 2.90319 2.90347 2.95445 2.99435 3.03496 3.08014 3.08795 3.14183 3.21031 3.25799 3.27366 3.31535 3.44439 3.53596 3.69466 3.90793 3.93350 3.96147 3.96977 3.97555 3.99846 4.03796 4.11991 4.20937 4.24407 4.34331 4.34879 4.56716 4.76651 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.532 0.8467 4.0E-4 0.8467 0.532 1.0E-4 1.0E-4 -4.0E-4 1.0 -0.0154 -0.0058 0.0213 -2.069 -0.783 2.852 -0.738 -0.279 1.018 -0.69 -0.261 0.951 1 C 13 -0.349 0.9371 -0.0 0.9371 0.349 2.0E-4 -2.0E-4 -0.0 1.0 -0.0844 -0.0797 0.1641 -11.325 -10.694 22.019 -4.041 -3.816 7.857 -3.778 -3.567 7.345 2 C 13 1.0E-4 -1.0E-4 1.0 -0.1727 0.985 1.0E-4 0.985 0.1727 -1.0E-4 -0.0422 0.0158 0.0265 -5.667 2.115 3.553 -2.022 0.755 1.268 -1.89 0.705 1.185 3 C 13 0.9997 -0.0227 -0.0 0.0227 0.9997 -0.0 0.0 0.0 1.0 -0.1572 -0.155 0.3122 -21.093 -20.804 41.897 -7.526 -7.423 14.95 -7.036 -6.939 13.975 4 C 13 0.0 -0.0 1.0 0.1669 0.986 0.0 0.986 -0.1669 -0.0 -0.0467 0.0172 0.0296 -6.271 2.302 3.969 -2.238 0.822 1.416 -2.092 0.768 1.324 5 C 13 0.3821 0.9241 0.0 0.9241 -0.3821 0.0 -0.0 -0.0 1.0 -0.085 -0.0792 0.1642 -11.402 -10.633 22.035 -4.069 -3.794 7.863 -3.803 -3.547 7.35 6 C 13 0.5456 0.838 0.0 0.838 -0.5456 -0.0 0.0 -0.0 1.0 -0.0259 -0.0211 0.047 -3.479 -2.828 6.306 -1.241 -1.009 2.25 -1.16 -0.943 2.104 7 C 13 -0.5456 0.838 0.0 0.838 0.5456 -0.0 0.0 0.0 1.0 -0.0259 -0.0211 0.047 -3.479 -2.828 6.306 -1.241 -1.009 2.25 -1.16 -0.943 2.104 8 C 13 -0.3821 0.9241 0.0 0.9241 0.3821 0.0 -0.0 -0.0 1.0 -0.085 -0.0792 0.1642 -11.402 -10.633 22.035 -4.069 -3.794 7.863 -3.803 -3.547 7.35 9 C 13 0.0 0.0 1.0 -0.1669 0.986 -0.0 0.986 0.1669 -1.0E-4 -0.0467 0.0172 0.0296 -6.271 2.302 3.969 -2.238 0.822 1.416 -2.092 0.768 1.324 10 C 13 0.9997 0.0228 -1.0E-4 -0.0228 0.9997 1.0E-4 1.0E-4 -0.0 1.0 -0.1572 -0.155 0.3122 -21.093 -20.804 41.897 -7.526 -7.423 14.95 -7.036 -6.939 13.975 11 C 13 2.0E-4 1.0E-4 1.0 0.1726 0.985 -1.0E-4 0.985 -0.1726 -2.0E-4 -0.0422 0.0158 0.0265 -5.667 2.115 3.553 -2.022 0.755 1.268 -1.89 0.705 1.185 12 C 13 0.3489 0.9371 -0.0 0.9371 -0.3489 2.0E-4 -2.0E-4 1.0E-4 1.0 -0.0844 -0.0797 0.1641 -11.325 -10.694 22.019 -4.041 -3.816 7.857 -3.778 -3.567 7.345 13 C 13 0.5306 0.8476 -5.0E-4 0.8476 -0.5306 2.0E-4 1.0E-4 5.0E-4 1.0 -0.0154 -0.0058 0.0213 -2.068 -0.784 2.852 -0.738 -0.28 1.018 -0.69 -0.261 0.951 14 C 13 1.0 0.0045 3.0E-4 -3.0E-4 2.0E-4 1.0 -0.0045 1.0 -2.0E-4 -0.0081 -0.0031 0.0113 -4.337 -1.672 6.009 -1.548 -0.596 2.144 -1.447 -0.558 2.004 15 H 1 1.0 -0.0034 -0.0 0.0 -0.0 1.0 0.0034 1.0 0.0 -0.0179 -0.0036 0.0215 -9.533 -1.912 11.446 -3.402 -0.682 4.084 -3.18 -0.638 3.818 16 H 1 0.999 0.0436 0.0 -0.0 -0.0 1.0 -0.0436 0.999 0.0 -0.0083 -0.0033 0.0116 -4.412 -1.759 6.171 -1.574 -0.628 2.202 -1.472 -0.587 2.058 17 H 1 -0.2061 0.9785 0.0 -0.0 -0.0 1.0 0.9785 0.2061 0.0 -0.005 -0.0026 0.0076 -2.663 -1.376 4.039 -0.95 -0.491 1.441 -0.888 -0.459 1.347 18 H 1 0.2061 0.9785 -0.0 0.0 0.0 1.0 0.9785 -0.2061 0.0 -0.005 -0.0026 0.0076 -2.663 -1.376 4.039 -0.95 -0.491 1.441 -0.888 -0.459 1.347 19 H 1 0.999 -0.0436 0.0 -0.0 -1.0E-4 1.0 0.0436 0.999 1.0E-4 -0.0083 -0.0033 0.0116 -4.412 -1.759 6.171 -1.574 -0.628 2.202 -1.472 -0.587 2.058 20 H 1 1.0 0.0034 -1.0E-4 1.0E-4 0.0 1.0 -0.0034 1.0 -0.0 -0.0179 -0.0036 0.0215 -9.533 -1.912 11.446 -3.402 -0.682 4.084 -3.18 -0.638 3.818 21 H 1 1.8920 0.0000 -0.0002 1.8920 -38.2757 -52.4776 -79.9079 -0.0002 0.0003 0.0000 18.6114 4.4094 -23.0208 -0.0002 0.0003 0.0000 78.5375 0.0003 -0.0002 0.8572 0.0007 -0.0014 0.3066 -0.0000 -0.0012 0.0012 -2294.7184 -568.9191 -80.6928 -0.0031 0.0069 -0.0009 0.0002 0.0004 0.0001 -463.0449 -511.5561 -141.7320 0.0005 0.0014 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -537.9447505 0.765398 0. 0.750188 7.874E-9 8.308E-5 11.1251715,5.9898382,-17.1150097,4.6130865,0.0797336,-0.0497003 C01[X(C14H8)] -0.641703 -0.3772547 -0.0011169 0.000016066 -0.000247562 0.000019855 0.000112908 0.000172869 -0.000046545 -0.000167350 0.000008336 0.000011848 0.000168583 0.000004227 0.000007186 0.000002256 -0.000081441 -0.000005306 0.000129410 0.000036180 0.000002640 -0.000177089 0.000048570 -0.000000574 -0.000043602 -0.000177980 -0.000000184 0.000094909 0.000095567 -0.000002440 -0.000070434 0.000041281 -0.000002366 0.000086107 0.000145637 0.000012148 -0.000074364 -0.000150819 0.000008385 0.000207054 0.000015824 -0.000048576 -0.000210744 0.000132828 0.000017715 -0.000028084 -0.000036042 0.000012749 -0.000026031 0.000017806 0.000000437 -0.000027570 0.000016104 -0.000000853 0.000025784 0.000013357 -0.000000526 0.000024143 0.000015808 0.000000724 0.000000517 -0.000032020 0.000000669 0.000002810 -0.000031459 -0.000000372 -0.000045282 -0.000007072 0.000013383 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5507,1.7345,-.0042;1.0495,.4563,-.0019;-.3866,.4774,-.0068;-1.1128,-.7337,-.0059;-2.5214,-.7673,-.0104;-3.238,-1.987,-.0093;-4.6296,-1.9869,-.0139;-5.3417,-.7755,-.0197;-4.665,.4404,-.0209;-3.2507,.4734,-.0163;-2.5363,1.6879,-.0174;-1.125,1.7334,-.0127;-.4449,2.9985,-.0139;.9157,2.8148,-.0093;1.6098,-.4727,.0023;-.5644,-1.6722,-.0015;-2.6922,-2.9257,-.0049;-5.1686,-2.9284,-.013;-6.4265,-.7886,-.0232;-5.2198,1.3739,-.0253;-3.0896,2.6234,-.0218;-.9841,3.9399,-.0185; Gaussian 16 GINC-BELVIS27 ZGHIDA anthracene-H2+.c4.q1.m2 EM64L-G16RevB.01 60 C1[X(C14H8)] 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5507,1.7345,-.0042;1.0495,.4563,-.0019;-.3866,.4774,-.0068;-1.1128,-.7337,-.0059;-2.5214,-.7673,-.0104;-3.238,-1.987,-.0093;-4.6296,-1.9869,-.0139;-5.3417,-.7755,-.0197;-4.665,.4404,-.0209;-3.2507,.4734,-.0163;-2.5363,1.6879,-.0174;-1.125,1.7334,-.0127;-.4449,2.9985,-.0139;.9157,2.8148,-.0093;1.6098,-.4727,.0023;-.5644,-1.6722,-.0015;-2.6922,-2.9257,-.0049;-5.1686,-2.9284,-.013;-6.4265,-.7886,-.0232;-5.2198,1.3739,-.0253;-3.0896,2.6234,-.0218;-.9841,3.9399,-.0185; anthracene-H2+.c4.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 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 R24 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 1.373 1.2531 1.4363 1.0849 1.4121 1.457 1.409 1.087 1.4147 1.4392 1.3915 1.0859 1.4052 1.0849 1.3915 1.0849 1.4147 1.0859 1.409 1.4121 1.087 1.4363 1.373 1.0849 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 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 A37 A38 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 128.1402 110.5705 127.4937 121.9358 120.1086 121.2898 118.6016 122.3158 118.7545 118.9297 121.8032 119.0826 119.1141 120.431 119.3881 120.181 120.4549 119.7883 119.7568 120.4549 119.7569 119.7882 120.431 120.1811 119.388 119.1141 119.0827 121.8032 122.3158 118.9297 118.7545 118.6015 121.2899 120.1086 110.5712 121.9356 127.4932 128.1384 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 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 D53 D54 D55 D56 D57 14 14 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 22 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 2 2 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 3 15 13 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 1 0.021 179.9902 -0.0003 179.9833 -0.0186 0.0121 -179.9898 179.9958 -0.0022 -0.0024 179.9997 179.9984 -0.0011 -0.0035 179.997 -179.997 0.0048 0.001 -179.9973 179.9998 0.0018 -0.002 -180.0 179.9993 -0.0013 0.001 -179.9996 0.0017 -179.9982 179.9997 -0.0002 -0.0004 179.9988 179.9996 -0.0013 -0.0006 179.9987 -179.9998 -0.0005 0.0003 -179.9991 -179.999 0.0015 -0.0047 -179.9996 179.9947 -0.0001 0.0071 -179.9934 -179.9981 0.0014 0.0201 179.9893 -179.9794 -0.0102 -0.0211 -179.9881 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|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. 0.01229 0.01230 0.01378 0.01447 0.01558 0.01603 0.01700 0.01839 0.01960 0.02061 0.02235 0.02359 0.02555 0.02586 0.02634 0.02642 0.02702 0.02801 0.04226 0.05573 0.11246 0.11253 0.11379 0.11617 0.12150 0.12369 0.12541 0.12854 0.17397 0.17674 0.18698 0.19426 0.19580 0.20010 0.20048 0.20264 0.25469 0.28003 0.30339 0.30964 0.34031 0.34679 0.36033 0.36105 0.36295 0.36300 0.36422 0.36438 0.36600 0.36612 0.37415 0.39903 0.41720 0.42425 0.44966 0.45762 0.48904 0.49502 0.50195 0.80346 Angle between quadratic step and forces= 36.66 degrees. 1 2 0.00017309 0.00000005 0.00000006 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 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 D53 D54 D55 D56 D57 2.59451 2.36805 2.71420 2.05009 2.66844 2.75333 2.66267 2.05406 2.67335 2.71968 2.62958 2.05196 2.65546 2.05011 2.62958 2.05011 2.67335 2.05196 2.66267 2.66844 2.05406 2.71420 2.59451 2.05009 2.23647 1.92982 2.22519 2.12818 2.09629 2.11691 2.06999 2.13481 2.07266 2.07571 2.12587 2.07838 2.07893 2.10192 2.08371 2.09755 2.10234 2.09070 2.09015 2.10233 2.09015 2.09070 2.10192 2.09756 2.08371 2.07893 2.07838 2.12587 2.13481 2.07572 2.07266 2.06999 2.11691 2.09629 1.92983 2.12818 2.22518 2.23644 0.00037 3.14142 -0.00000 3.14130 -0.00032 0.00021 -3.14142 3.14152 -0.00004 -0.00004 3.14159 3.14156 -0.00002 -0.00006 3.14154 -3.14154 0.00008 0.00002 -3.14155 3.14159 0.00003 -0.00003 -3.14159 3.14158 -0.00002 0.00002 -3.14158 0.00003 -3.14156 3.14159 -0.00000 -0.00001 3.14157 3.14159 -0.00002 -0.00001 3.14157 -3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00003 -0.00008 -3.14158 3.14150 -0.00000 0.00012 -3.14148 -3.14156 0.00003 0.00035 3.14141 -3.14123 -0.00018 -0.00037 -3.14139 -0.00014 0.00014 0.00003 0.00002 -0.00009 -0.00006 0.00004 -0.00003 -0.00003 0.00007 0.00010 -0.00003 -0.00009 -0.00002 0.00010 -0.00002 -0.00003 -0.00003 0.00004 -0.00009 -0.00003 0.00003 -0.00014 0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00005 -0.00001 0.00005 -0.00005 0.00004 0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00002 -0.00005 0.00001 0.00004 0.00005 -0.00001 -0.00005 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 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 -0.00042 0.00024 0.00028 0.00005 -0.00027 -0.00032 0.00016 -0.00009 -0.00018 0.00025 0.00035 -0.00007 -0.00037 -0.00007 0.00035 -0.00007 -0.00018 -0.00007 0.00016 -0.00027 -0.00009 0.00028 -0.00043 0.00005 -0.00003 0.00008 0.00043 -0.00051 -0.00018 -0.00007 0.00025 -0.00028 0.00030 -0.00002 0.00005 0.00004 -0.00009 0.00016 0.00011 -0.00027 -0.00007 -0.00020 0.00027 -0.00007 0.00027 -0.00020 0.00016 -0.00027 0.00011 -0.00009 0.00004 0.00005 -0.00028 -0.00002 0.00030 0.00025 -0.00007 -0.00018 0.00007 -0.00051 0.00044 0.00000 -0.00037 0.00017 0.00000 0.00029 0.00032 -0.00021 -0.00018 0.00007 0.00004 0.00004 0.00001 0.00003 0.00002 0.00006 0.00005 -0.00005 -0.00008 -0.00002 -0.00005 0.00000 -0.00003 0.00003 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00008 -0.00001 0.00009 0.00000 -0.00012 -0.00012 -0.00003 -0.00003 -0.00035 0.00019 -0.00036 0.00018 0.00037 -0.00021 -0.00042 0.00024 0.00028 0.00005 -0.00027 -0.00032 0.00016 -0.00009 -0.00018 0.00025 0.00035 -0.00007 -0.00037 -0.00007 0.00035 -0.00007 -0.00018 -0.00007 0.00016 -0.00027 -0.00009 0.00028 -0.00043 0.00005 -0.00003 0.00008 0.00043 -0.00051 -0.00018 -0.00007 0.00025 -0.00028 0.00030 -0.00002 0.00005 0.00004 -0.00009 0.00016 0.00011 -0.00027 -0.00007 -0.00020 0.00027 -0.00007 0.00027 -0.00020 0.00016 -0.00027 0.00011 -0.00009 0.00004 0.00005 -0.00028 -0.00002 0.00030 0.00025 -0.00007 -0.00018 0.00007 -0.00051 0.00044 0.00000 -0.00037 0.00017 0.00000 0.00029 0.00032 -0.00021 -0.00018 0.00007 0.00004 0.00004 0.00001 0.00003 0.00002 0.00006 0.00005 -0.00005 -0.00008 -0.00002 -0.00005 0.00000 -0.00003 0.00003 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00008 -0.00001 0.00009 0.00000 -0.00012 -0.00012 -0.00003 -0.00003 -0.00035 0.00019 -0.00036 0.00018 0.00037 -0.00021 2.59408 2.36829 2.71448 2.05014 2.66817 2.75301 2.66283 2.05397 2.67317 2.71994 2.62993 2.05189 2.65509 2.05004 2.62993 2.05004 2.67317 2.05189 2.66283 2.66817 2.05397 2.71448 2.59408 2.05014 2.23644 1.92990 2.22561 2.12767 2.09611 2.11684 2.07024 2.13453 2.07296 2.07570 2.12592 2.07842 2.07884 2.10208 2.08382 2.09728 2.10226 2.09050 2.09042 2.10226 2.09042 2.09050 2.10208 2.09728 2.08382 2.07884 2.07842 2.12592 2.13453 2.07570 2.07296 2.07024 2.11684 2.09611 1.92990 2.12767 2.22561 2.23644 0.00000 -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 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 -3.14159 -0.00000 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 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000036 0.000742 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.327735e-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 R24 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 1.373 1.2531 1.4363 1.0849 1.4121 1.457 1.409 1.087 1.4147 1.4392 1.3915 1.0859 1.4052 1.0849 1.3915 1.0849 1.4147 1.0859 1.409 1.4121 1.087 1.4363 1.373 1.0849 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 A37 A38 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 128.1402 110.5705 127.4937 121.9358 120.1086 121.2898 118.6016 122.3158 118.7545 118.9297 121.8032 119.0826 119.1141 120.431 119.3881 120.181 120.4549 119.7883 119.7568 120.4549 119.7569 119.7882 120.431 120.1811 119.388 119.1141 119.0827 121.8032 122.3158 118.9297 118.7545 118.6015 121.2899 120.1086 110.5712 121.9356 127.4932 128.1384 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 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 D53 D54 D55 D56 14 14 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 2 2 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 3 15 13 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 0.021 -180.0098 -0.0003 179.9833 -0.0186 0.0121 180.0102 -180.0042 -0.0022 -0.0024 179.9997 179.9984 -0.0011 -0.0035 -180.003 180.003 0.0048 0.001 -179.9973 179.9998 0.0018 -0.002 -180.0 -180.0007 -0.0013 0.001 -179.9996 0.0017 -179.9982 179.9997 -0.0002 -0.0004 -180.0012 -180.0004 -0.0013 -0.0006 179.9987 -179.9998 -0.0005 0.0003 -179.9991 180.001 0.0015 -0.0047 180.0004 -180.0053 -0.0001 0.0071 180.0066 180.0019 0.0014 0.0201 -180.0107 -179.9794 -0.0102 -0.0211 -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|-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) 250 A 250 A 250 448 250 46 45 742.0146384835 22 22 22 1.00e+00 60 F 0.000000 1.372953 0.000000 2.309474 1.436293 0.000000 3.631290 2.468138 1.412077 0.000000 4.779263 3.774767 2.471151 1.409024 0.000000 6.064834 4.934902 3.768813 2.467309 1.414674 0.000000 7.214217 6.182351 4.906662 3.733403 2.435518 1.391516 0.000000 7.335244 6.508864 5.111039 4.229122 2.820305 2.427575 1.405208 0.000000 6.349073 5.714620 4.278620 3.741276 2.460449 2.815816 2.427575 1.391516 0.000000 4.964355 4.300342 2.864173 2.455198 1.439195 2.460449 2.820304 2.435519 1.414674 0.000000 4.087323 3.791456 2.467107 2.808965 2.455198 3.741275 4.229121 3.733402 2.467309 1.409023 0.000000 2.675713 2.521807 1.456998 2.467108 2.864174 4.278620 5.111039 4.906662 3.768813 2.471151 1.412078 0.000000 2.362271 2.948925 2.521807 3.791455 4.300341 5.714619 6.508863 6.182349 4.934900 3.774766 2.468137 1.436291 0.000000 1.253118 2.362286 2.675730 4.087339 4.964370 6.349088 7.335258 7.214229 6.064844 4.779275 3.631300 2.309485 1.372957 0.000000 2.207969 1.084863 2.210955 2.735107 4.141740 5.078906 6.420518 6.958133 6.340983 4.951823 4.675311 3.513685 4.033738 3.359951 0.000000 4.009925 2.671214 2.156890 1.086962 2.156054 2.692088 4.077294 4.860690 4.612831 3.438009 3.895924 3.451409 4.672207 4.724800 2.483205 0.000000 6.302426 5.043712 4.110592 2.701804 2.165177 1.085850 2.152817 3.412196 3.901657 3.444701 4.616214 4.915662 6.336146 6.780166 4.952309 2.469598 0.000000 8.178752 7.079646 5.870828 4.611548 3.417296 2.147836 1.084869 2.159813 3.406216 3.905140 5.313988 6.171145 7.578975 8.366752 7.209564 4.772464 2.476369 0.000000 8.366737 7.578976 6.171144 5.313989 3.905140 3.406217 2.159814 1.084869 2.147834 3.417295 4.611546 5.870828 7.079643 8.178762 8.042538 5.928269 4.302536 2.482092 0.000000 6.780148 6.336146 4.915660 4.616213 3.444701 3.901657 3.412197 2.152818 1.085850 2.165177 2.701801 4.110591 5.043708 6.302432 7.074877 5.563361 4.987491 4.302536 2.476369 0.000000 4.724783 4.672207 3.451408 3.895924 3.438009 4.612831 4.860690 4.077294 2.692088 2.156054 1.086962 2.156890 2.671211 4.009929 5.627721 4.982881 5.563361 5.928269 4.772463 2.469596 0.000000 3.359939 4.033738 3.513683 4.675309 4.951818 6.340979 6.958128 6.420512 5.078899 4.141735 2.735102 2.210951 1.084863 2.207968 5.118513 5.627719 7.074874 8.042533 7.209556 4.952300 2.483198 0.000000 C14H8(1+,2) 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6616,.6266,-.0002;-2.5818,1.4745,.0001;-1.3544,.7285,.0001;-.1147,1.4045,0;1.1167,.7196,0;2.3526,1.4079,0;3.5522,.7026,0;3.5522,-.7026,0;2.3526,-1.4079,0;1.1167,-.7196,0;-.1147,-1.4045,0;-1.3544,-.7285,.0001;-2.5818,-1.4745,.0002;-3.6617,-.6266,-.0002;-2.594,2.5593,0;-.1118,2.4914,0;2.3578,2.4937,0;4.494,1.241,0;4.494,-1.241,0;2.3578,-2.4937,-.0001;-.1118,-2.4914,-.0001;-2.594,-2.5593,.0001; 2.1516571 0.4782072 0.3912514 2 -537.944750453 0.7654 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=993063617. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 1.88D+03 3.34D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 2.35D+02 2.95D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 8.74D+00 6.83D-01. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 6.16D-02 8.13D-02. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 4.20D-04 2.30D-03. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 3.48D-06 2.31D-04. 55 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 1.02D-08 1.12D-05. 20 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 4.93D-11 6.91D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 2.22D-13 5.77D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.45D-09 XBig12= 1.11D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 475 with 69 vectors. Isotropic polarizability for W= 0.000000 163.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.308 0.000 153.957 0.001 -0.000 43.198 574.351 0.001 331.311 0.001 -0.001 69.521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.00417 0.01590 -0.01127 0.03145 -0.01146 0.01533 0.00068 0.00068 0.01533 -0.01146 0.03145 -0.01127 0.01590 -0.00416 -0.00230 -0.00440 -0.00235 -0.00078 -0.00078 -0.00235 -0.00440 -0.00230 -4.68642 17.87507 -12.67406 35.35303 -12.88299 17.23202 0.76853 0.76847 17.23207 -12.88289 35.35303 -12.67277 17.87405 -4.67896 -10.28544 -19.68935 -10.49455 -3.50250 -3.50246 -10.49457 -19.68928 -10.28459 -1.67223 6.37827 -4.52242 12.61484 -4.59697 6.14881 0.27423 0.27421 6.14883 -4.59694 12.61484 -4.52196 6.37791 -1.66957 -3.67010 -7.02565 -3.74472 -1.24978 -1.24977 -3.74472 -7.02563 -3.66980 -1.56322 5.96248 -4.22761 11.79250 -4.29730 5.74798 0.25635 0.25634 5.74800 -4.29727 11.79250 -4.22718 5.96214 -1.56073 -3.43085 -6.56766 -3.50060 -1.16831 -1.16830 -3.50061 -6.56764 -3.43057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008546 -0.080268 0.026155 -0.157185 0.029232 -0.080075 -0.022516 -0.022516 -0.080075 0.029232 -0.157185 0.026155 -0.080265 -0.008535 -0.008128 -0.017868 -0.008232 0.007036 0.007036 -0.008232 -0.017867 -0.008128 -0.012706 -0.083822 0.016079 -0.155034 0.017504 -0.084135 -0.024479 -0.024479 -0.084135 0.017504 -0.155033 0.016078 -0.083820 -0.012716 0.011261 0.021452 0.011528 -0.004457 -0.004457 0.011528 0.021452 0.011261 0.021253 0.164089 -0.042234 0.312219 -0.046736 0.164210 0.046995 0.046995 0.164210 -0.046736 0.312218 -0.042233 0.164085 0.021251 -0.003133 -0.003584 -0.003296 -0.002579 -0.002579 -0.003296 -0.003584 -0.003133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.004317 0.001537 0.001823 0.000049 -0.002044 -0.002025 -0.002218 0.002218 0.002025 0.002044 -0.000049 -0.001822 -0.001537 -0.004306 -0.000087 0.000133 -0.000864 0.002533 -0.002533 0.000864 -0.000133 0.000086 0.000005 -0.000051 -0.000008 0.000021 -0.000003 -0.000007 0.000000 0.000003 -0.000008 -0.000004 0.000039 -0.000011 -0.000049 0.000006 -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000002 -0.000014 -0.000011 0.000003 0.000018 0.000001 -0.000003 -0.000002 0.000000 -0.000007 -0.000001 -0.000023 -0.000003 0.000019 0.000018 -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000003 PT7627.700S 2020-01-27T12:03:32.000 -10.39595 -10.39594 -10.39182 -10.39182 -10.38500 -10.38465 -10.37487 -10.37447 -10.37145 -10.37144 -10.37055 -10.36889 -10.36329 -10.36278 -1.06316 -1.03069 -0.97814 -0.96728 -0.92896 -0.90864 -0.87736 -0.81769 -0.77956 -0.77864 -0.76764 -0.68919 -0.68697 -0.66922 -0.63429 -0.62832 -0.62119 -0.60502 -0.59024 -0.58217 -0.57963 -0.57712 -0.54186 -0.54013 -0.51692 -0.50472 -0.48302 -0.48181 -0.43365 -0.42023 -0.41297 -0.37528 -0.25043 -0.22870 -0.17877 -0.17298 -0.14278 -0.08989 -0.04521 -0.04189 -0.02553 -0.00514 -0.00345 0.00040 0.02928 0.02932 0.03753 0.04364 0.06868 0.09636 0.11655 0.12934 0.13714 0.15026 0.17117 0.18018 0.19499 0.23543 0.27585 0.32177 0.32639 0.32843 0.33179 0.33802 0.35981 0.36399 0.36749 0.37388 0.38413 0.39444 0.39787 0.40204 0.41225 0.42040 0.43226 0.44196 0.44988 0.45149 0.45290 0.45932 0.46245 0.46616 0.48189 0.49648 0.52385 0.53440 0.53502 0.53666 0.56032 0.59348 0.62480 0.64561 0.65534 0.65924 0.66445 0.66993 0.67038 0.67844 0.68279 0.68592 0.73220 0.74331 0.76577 0.76677 0.78618 0.81607 0.84765 0.84788 0.86935 0.89974 0.90216 0.95323 0.98331 0.99584 1.02094 1.03474 1.04547 1.06063 1.09338 1.09935 1.12125 1.13581 1.15844 1.16296 1.17199 1.17757 1.19921 1.22529 1.23916 1.25079 1.26513 1.28056 1.32589 1.32622 1.34729 1.36397 1.36646 1.51849 1.54632 1.55606 1.57281 1.59516 1.61637 1.62383 1.63673 1.67330 1.68131 1.68312 1.69705 1.70217 1.72630 1.74092 1.75168 1.75723 1.77267 1.79223 1.79267 1.83086 1.86135 1.87774 1.89441 1.91560 1.97626 2.00544 2.01545 2.02386 2.05942 2.06953 2.08014 2.09917 2.11219 2.11511 2.11646 2.11952 2.15078 2.16805 2.22894 2.25284 2.25362 2.26676 2.28567 2.29425 2.29727 2.31235 2.33547 2.38721 2.40376 2.40502 2.41488 2.41843 2.43203 2.44119 2.45131 2.47025 2.51019 2.51426 2.53382 2.55438 2.56581 2.59266 2.59345 2.65937 2.67576 2.70150 2.71388 2.77149 2.82474 2.90186 2.90218 2.95294 2.99284 3.03260 3.07858 3.08770 3.14109 3.20959 3.25598 3.27230 3.31426 3.44293 3.53452 3.69352 3.90633 3.93276 3.95972 3.96511 3.97404 3.99485 4.03251 4.11326 4.20924 4.24032 4.33840 4.34631 4.56497 4.76376 -10.39381 -10.39381 -10.38775 -10.38775 -10.38569 -10.38534 -10.37562 -10.37522 -10.37038 -10.36933 -10.36933 -10.36871 -10.36278 -10.36227 -1.05987 -1.02814 -0.97340 -0.96055 -0.92393 -0.90868 -0.86824 -0.81463 -0.77612 -0.77609 -0.76484 -0.68602 -0.68545 -0.66710 -0.63241 -0.62699 -0.61901 -0.60387 -0.58786 -0.57991 -0.57548 -0.57052 -0.54083 -0.53264 -0.51496 -0.50412 -0.46897 -0.46268 -0.42019 -0.41476 -0.41463 -0.31603 -0.22834 -0.22743 -0.16860 -0.16598 -0.12817 -0.07943 -0.04407 -0.04030 -0.02281 -0.00267 0.00172 0.00420 0.03026 0.03112 0.04379 0.04464 0.06987 0.10057 0.11795 0.13083 0.13792 0.15174 0.17305 0.18139 0.19710 0.23906 0.27812 0.32255 0.32631 0.33189 0.33904 0.33906 0.36457 0.36664 0.36839 0.38552 0.38891 0.39949 0.40223 0.40255 0.41465 0.42574 0.44068 0.44627 0.45191 0.45498 0.45555 0.46090 0.46715 0.46906 0.49079 0.49948 0.52524 0.53657 0.53758 0.54511 0.56282 0.60036 0.62746 0.64797 0.65678 0.65995 0.66581 0.67150 0.67161 0.67872 0.68446 0.68723 0.73329 0.74723 0.76751 0.76824 0.78825 0.81780 0.84908 0.85020 0.87258 0.90088 0.90353 0.95499 0.98404 0.99768 1.02358 1.03608 1.05036 1.06518 1.09811 1.09987 1.12292 1.14256 1.16072 1.17127 1.18065 1.18237 1.20033 1.22889 1.24613 1.25257 1.26819 1.28220 1.32939 1.33335 1.34922 1.36488 1.36917 1.52210 1.54812 1.55668 1.57507 1.59805 1.61774 1.63209 1.64608 1.67941 1.68447 1.68575 1.70110 1.70484 1.73088 1.74334 1.75401 1.76210 1.77715 1.79341 1.79605 1.83400 1.86299 1.88041 1.89768 1.91497 1.97745 2.00930 2.01618 2.02548 2.06585 2.07039 2.08578 2.10868 2.11623 2.12103 2.12346 2.12443 2.15974 2.16982 2.23041 2.25456 2.25661 2.26986 2.28742 2.29531 2.29845 2.31757 2.34116 2.38804 2.40861 2.40963 2.41556 2.41915 2.43749 2.44585 2.45278 2.47120 2.51332 2.51464 2.53952 2.55813 2.56900 2.59210 2.59719 2.66504 2.67684 2.70165 2.71662 2.77271 2.82620 2.90319 2.90347 2.95445 2.99435 3.03496 3.08014 3.08795 3.14183 3.21031 3.25799 3.27366 3.31535 3.44439 3.53596 3.69466 3.90793 3.93350 3.96147 3.96977 3.97555 3.99846 4.03796 4.11991 4.20937 4.24407 4.34331 4.34879 4.56716 4.76651 2-A. -0.532 0.8468 4.0E-4 0.8468 0.532 1.0E-4 1.0E-4 -4.0E-4 1.0 -0.0154 -0.0058 0.0213 -2.069 -0.783 2.852 -0.738 -0.279 1.018 -0.69 -0.261 0.951 1 C 13 -0.349 0.9371 -0.0 0.9371 0.349 2.0E-4 -2.0E-4 -0.0 1.0 -0.0844 -0.0797 0.1641 -11.325 -10.694 22.019 -4.041 -3.816 7.857 -3.778 -3.567 7.345 2 C 13 1.0E-4 -1.0E-4 1.0 -0.1727 0.985 1.0E-4 0.985 0.1727 -1.0E-4 -0.0422 0.0158 0.0265 -5.667 2.115 3.553 -2.022 0.755 1.268 -1.89 0.705 1.185 3 C 13 0.9997 -0.0227 -0.0 0.0227 0.9997 -0.0 0.0 0.0 1.0 -0.1572 -0.155 0.3122 -21.093 -20.804 41.897 -7.526 -7.423 14.95 -7.036 -6.939 13.975 4 C 13 0.0 -0.0 1.0 0.1669 0.986 0.0 0.986 -0.1669 -0.0 -0.0467 0.0172 0.0296 -6.272 2.302 3.969 -2.238 0.822 1.416 -2.092 0.768 1.324 5 C 13 0.3821 0.9241 0.0 0.9241 -0.3821 0.0 -0.0 -0.0 1.0 -0.085 -0.0792 0.1642 -11.402 -10.633 22.035 -4.069 -3.794 7.863 -3.803 -3.547 7.35 6 C 13 0.5456 0.838 0.0 0.838 -0.5456 -0.0 0.0 -0.0 1.0 -0.0259 -0.0211 0.047 -3.479 -2.828 6.306 -1.241 -1.009 2.25 -1.16 -0.943 2.104 7 C 13 -0.5456 0.838 0.0 0.838 0.5456 -0.0 0.0 0.0 1.0 -0.0259 -0.0211 0.047 -3.479 -2.828 6.306 -1.241 -1.009 2.25 -1.16 -0.943 2.104 8 C 13 -0.3821 0.9241 0.0 0.9241 0.3821 0.0 -0.0 -0.0 1.0 -0.085 -0.0792 0.1642 -11.402 -10.633 22.035 -4.069 -3.794 7.863 -3.803 -3.547 7.35 9 C 13 0.0 0.0 1.0 -0.1669 0.986 -0.0 0.986 0.1669 -1.0E-4 -0.0467 0.0172 0.0296 -6.271 2.302 3.969 -2.238 0.822 1.416 -2.092 0.768 1.324 10 C 13 0.9997 0.0228 -1.0E-4 -0.0228 0.9997 1.0E-4 1.0E-4 -0.0 1.0 -0.1572 -0.155 0.3122 -21.093 -20.804 41.897 -7.526 -7.423 14.95 -7.036 -6.939 13.975 11 C 13 2.0E-4 1.0E-4 1.0 0.1726 0.985 -1.0E-4 0.985 -0.1726 -2.0E-4 -0.0422 0.0158 0.0265 -5.667 2.115 3.553 -2.022 0.755 1.268 -1.89 0.705 1.185 12 C 13 0.3489 0.9371 -0.0 0.9371 -0.3489 2.0E-4 -2.0E-4 1.0E-4 1.0 -0.0844 -0.0797 0.1641 -11.325 -10.694 22.019 -4.041 -3.816 7.857 -3.778 -3.567 7.345 13 C 13 0.5307 0.8476 -5.0E-4 0.8476 -0.5307 2.0E-4 1.0E-4 5.0E-4 1.0 -0.0154 -0.0058 0.0213 -2.068 -0.784 2.852 -0.738 -0.28 1.018 -0.69 -0.261 0.951 14 C 13 1.0 0.0045 3.0E-4 -3.0E-4 2.0E-4 1.0 -0.0045 1.0 -2.0E-4 -0.0081 -0.0031 0.0113 -4.337 -1.672 6.009 -1.548 -0.596 2.144 -1.447 -0.558 2.004 15 H 1 1.0 -0.0034 -0.0 0.0 -0.0 1.0 0.0034 1.0 0.0 -0.0179 -0.0036 0.0215 -9.533 -1.912 11.446 -3.402 -0.682 4.084 -3.18 -0.638 3.818 16 H 1 0.999 0.0436 0.0 -0.0 -0.0 1.0 -0.0436 0.999 0.0 -0.0083 -0.0033 0.0116 -4.412 -1.759 6.171 -1.574 -0.628 2.202 -1.472 -0.587 2.058 17 H 1 -0.2061 0.9785 0.0 -0.0 -0.0 1.0 0.9785 0.2061 0.0 -0.005 -0.0026 0.0076 -2.663 -1.376 4.039 -0.95 -0.491 1.441 -0.888 -0.459 1.347 18 H 1 0.2061 0.9785 -0.0 0.0 0.0 1.0 0.9785 -0.2061 0.0 -0.005 -0.0026 0.0076 -2.663 -1.376 4.039 -0.95 -0.491 1.441 -0.888 -0.459 1.347 19 H 1 0.999 -0.0436 0.0 -0.0 -1.0E-4 1.0 0.0436 0.999 1.0E-4 -0.0083 -0.0033 0.0116 -4.412 -1.759 6.171 -1.574 -0.628 2.202 -1.472 -0.587 2.058 20 H 1 1.0 0.0034 -1.0E-4 1.0E-4 0.0 1.0 -0.0034 1.0 -0.0 -0.0179 -0.0036 0.0215 -9.533 -1.912 11.446 -3.402 -0.682 4.084 -3.18 -0.638 3.818 21 H 1 -3.2341 -0.0005 -0.0005 0.0009 0.7152 2.1426 91.0313 124.1226 233.9221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.0311 124.1226 233.9221 242.3623 292.1401 367.7886 384.8658 397.3129 419.8546 430.7115 450.2960 464.4088 526.0625 578.3181 605.1736 628.7101 715.5052 749.3158 751.5708 755.6978 771.9899 831.8877 864.3023 868.8447 898.8243 919.7591 937.4527 944.5937 994.3477 1027.1896 1057.3110 1107.3711 1137.3580 1188.7630 1201.7868 1210.6180 1261.7421 1277.8292 1283.0963 1311.0898 1337.9552 1360.5991 1413.2862 1429.0261 1436.3015 1472.2613 1487.4990 1536.5034 1559.5427 1592.7692 1602.7983 2010.7998 3194.1024 3195.9584 3203.7589 3206.4530 3218.4935 3218.8806 3220.9815 3228.7571 6.3889 4.0800 6.0234 5.0595 3.7881 2.7818 6.0449 7.5935 7.5855 2.8280 2.7014 8.1173 3.1613 6.5221 7.4557 7.0769 4.7892 5.4638 3.4191 5.9591 1.1955 3.5310 1.4539 1.2898 1.3729 5.5997 1.5324 1.5772 1.4199 1.3864 2.3047 2.1302 1.9189 1.6258 1.1211 1.7833 2.2775 2.8459 1.6041 2.0798 3.1742 2.6106 9.8542 4.2742 4.3094 2.3599 2.0866 3.0701 4.3931 5.0820 4.6268 11.2433 1.0909 1.0917 1.0895 1.0909 1.0934 1.0932 1.0942 1.0977 0.0312 0.0370 0.1942 0.1751 0.1905 0.2217 0.5275 0.7062 0.7878 0.3091 0.3227 1.0315 0.5154 1.2852 1.6088 1.6481 1.4446 1.8075 1.1379 2.0051 0.4198 1.4397 0.6399 0.5737 0.6535 2.7910 0.7935 0.8291 0.8271 0.8618 1.5180 1.5391 1.4625 1.3536 0.9540 1.5399 2.1363 2.7379 1.5560 2.1063 3.3478 2.8474 11.5967 5.1426 5.2379 3.0138 2.7202 4.2704 6.2953 7.5961 7.0031 26.7845 6.5575 6.5699 6.5889 6.6080 6.6733 6.6738 6.6882 6.7424 0.2647 0.0000 1.1137 0.5836 0.0000 3.2025 2.9030 0.1870 51.5989 8.8625 9.9843 0.0000 0.0000 10.6484 0.0111 1.2939 0.0000 0.5245 0.0000 16.1378 40.8191 3.7488 2.4257 0.0000 0.0000 0.2482 34.7676 0.0000 4.0201 0.0000 2.9688 12.3730 0.7648 5.0628 0.0167 115.7077 18.0976 13.7578 15.4376 12.1324 109.5299 0.3957 123.6396 109.8340 1.5370 7.8828 101.8751 2.2722 0.0755 43.0091 37.7533 49.1644 0.0025 0.0031 0.0033 0.5968 0.0771 0.1214 1.2916 0.1977 -0.00 0.00 0.26 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 -0.00 -0.24 0.00 0.00 -0.18 0.00 0.00 0.00 -0.00 -0.00 0.25 0.00 -0.00 0.25 0.00 -0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.24 0.00 -0.00 -0.15 0.00 -0.00 0.04 -0.00 0.00 0.26 0.00 0.00 0.04 0.00 -0.00 -0.25 0.00 0.00 -0.01 -0.00 -0.00 0.44 0.00 -0.00 0.44 0.00 -0.00 -0.01 0.00 0.00 -0.25 0.00 -0.00 0.04 0.00 0.00 0.11 0.00 -0.00 0.23 0.00 -0.00 0.08 -0.00 -0.00 0.01 -0.00 -0.00 -0.06 -0.00 0.00 -0.22 -0.00 0.00 -0.14 0.00 0.00 0.14 0.00 -0.00 0.22 0.00 -0.00 0.06 0.00 -0.00 -0.01 -0.00 -0.00 -0.08 -0.00 -0.00 -0.23 -0.00 0.00 -0.11 0.00 0.00 0.38 -0.00 -0.00 0.02 -0.00 0.00 -0.38 -0.00 0.00 -0.26 0.00 0.00 0.26 0.00 -0.00 0.38 0.00 -0.00 -0.02 -0.00 0.00 -0.38 0.00 -0.00 -0.21 -0.00 -0.00 0.14 0.00 0.00 0.24 -0.00 0.00 0.04 -0.00 0.00 -0.23 0.00 -0.00 -0.18 -0.00 -0.00 0.16 -0.00 -0.00 0.16 -0.00 -0.00 -0.18 -0.00 0.00 -0.23 -0.00 0.00 0.04 0.00 0.00 0.24 0.00 0.00 0.14 0.00 -0.00 -0.21 -0.00 -0.00 0.24 -0.00 0.00 0.06 0.00 -0.00 -0.24 0.00 -0.00 0.39 -0.00 -0.00 0.39 -0.00 -0.00 -0.24 -0.00 0.00 0.06 0.00 -0.00 0.24 0.02 0.20 -0.00 0.14 0.03 0.00 0.03 -0.13 0.00 0.01 -0.16 -0.00 -0.02 -0.15 -0.00 -0.13 0.02 -0.00 -0.05 0.18 0.00 0.05 0.18 0.00 0.13 0.02 -0.00 0.02 -0.15 -0.00 -0.01 -0.16 0.00 -0.03 -0.13 0.00 -0.14 0.03 0.00 -0.02 0.20 -0.00 0.32 0.04 0.00 0.02 -0.17 -0.00 -0.31 0.02 -0.00 -0.11 0.28 0.00 0.11 0.28 0.00 0.31 0.02 -0.00 -0.02 -0.17 0.00 -0.32 0.04 0.00 -0.00 0.00 -0.11 0.00 -0.00 -0.12 0.00 -0.00 0.04 0.00 -0.00 0.26 0.00 -0.00 0.09 -0.00 0.00 -0.07 0.00 0.00 -0.14 -0.00 0.00 0.14 -0.00 0.00 0.07 -0.00 -0.00 -0.09 -0.00 -0.00 -0.26 0.00 -0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.11 0.00 -0.00 -0.21 0.00 0.00 0.46 -0.00 0.00 -0.13 0.00 0.00 -0.31 -0.00 0.00 0.31 0.00 -0.00 0.13 -0.00 0.00 -0.46 -0.00 -0.00 0.21 0.00 0.00 -0.11 -0.00 -0.00 0.19 0.00 0.00 -0.08 -0.00 0.00 -0.10 -0.00 -0.00 0.01 -0.00 -0.00 0.11 -0.00 0.00 -0.05 -0.00 0.00 -0.05 -0.00 -0.00 0.11 -0.00 -0.00 0.01 -0.00 -0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 -0.00 -0.11 -0.00 0.00 0.58 0.00 0.00 -0.12 -0.00 -0.00 0.22 -0.00 0.00 -0.13 -0.00 0.00 -0.13 -0.00 -0.00 0.22 -0.00 -0.00 -0.12 -0.00 0.00 0.58 -0.20 0.02 0.00 -0.22 0.08 -0.00 -0.10 0.19 0.00 -0.03 0.00 0.00 -0.08 -0.18 -0.00 -0.16 -0.12 -0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.16 -0.12 -0.00 0.08 -0.18 -0.00 0.03 0.00 0.00 0.10 0.19 0.00 0.22 0.08 -0.00 0.20 0.02 -0.00 -0.32 0.09 -0.00 0.20 0.00 0.00 -0.25 -0.12 -0.00 -0.17 0.13 0.00 0.17 0.13 0.00 0.25 -0.12 -0.00 -0.20 0.00 0.00 0.32 0.09 -0.00 0.29 -0.00 0.00 0.23 0.04 -0.00 0.13 0.00 0.00 0.00 0.07 -0.00 -0.12 -0.00 0.00 -0.22 0.04 0.00 -0.28 -0.00 -0.00 -0.28 0.00 -0.00 -0.22 -0.04 0.00 -0.12 0.00 0.00 0.00 -0.07 -0.00 0.13 -0.00 0.00 0.23 -0.04 -0.00 0.29 0.00 0.00 0.25 0.04 -0.00 0.01 0.07 -0.00 -0.25 0.04 0.00 -0.25 -0.05 -0.00 -0.25 0.05 -0.00 -0.25 -0.04 0.00 0.01 -0.07 -0.00 0.25 -0.04 -0.00 0.40 -0.23 0.00 0.04 0.12 -0.00 0.06 0.16 -0.00 0.12 0.02 0.00 0.01 -0.14 0.00 -0.07 -0.04 -0.00 -0.02 0.09 -0.00 0.02 0.09 0.00 0.07 -0.04 -0.00 -0.01 -0.14 -0.00 -0.12 0.02 -0.00 -0.06 0.16 -0.00 -0.04 0.12 0.00 -0.40 -0.23 -0.00 -0.19 0.11 -0.00 0.29 0.02 0.00 -0.20 -0.04 -0.00 -0.05 0.14 -0.00 0.05 0.14 0.00 0.20 -0.04 -0.00 -0.29 0.02 0.00 0.19 0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.00 0.00 0.21 -0.00 -0.00 -0.16 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.16 -0.00 0.00 0.21 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.31 -0.00 -0.00 -0.52 0.00 -0.00 0.20 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.20 -0.00 0.00 -0.52 -0.00 0.00 -0.31 0.00 -0.00 -0.02 -0.00 -0.00 0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.08 -0.00 -0.00 0.22 -0.00 -0.00 -0.14 -0.00 -0.00 0.06 -0.00 -0.00 0.06 -0.00 0.00 -0.14 -0.00 -0.00 0.22 -0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 -0.00 -0.02 -0.00 0.00 0.11 -0.00 -0.00 -0.38 0.00 0.00 -0.52 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.52 -0.00 0.00 -0.38 -0.00 0.00 0.11 0.00 -0.00 -0.51 -0.00 -0.00 0.17 -0.00 0.00 0.12 -0.00 0.00 -0.03 -0.00 -0.00 -0.08 -0.00 -0.00 -0.04 -0.00 -0.00 0.09 0.00 -0.00 -0.09 0.00 -0.00 0.04 0.00 -0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.17 -0.00 0.00 0.51 -0.00 0.00 0.35 -0.00 0.00 -0.08 -0.00 -0.00 -0.06 -0.00 -0.00 0.22 0.00 0.00 -0.22 0.00 -0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.35 -0.00 -0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.10 0.00 -0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 0.21 -0.00 0.00 -0.21 -0.00 -0.00 0.14 -0.00 -0.00 0.13 -0.00 0.00 -0.10 -0.00 -0.00 -0.05 -0.00 0.00 0.06 0.00 -0.00 -0.06 0.00 -0.00 -0.14 0.00 0.00 0.26 0.00 0.00 -0.25 0.00 -0.00 0.50 -0.00 0.00 -0.50 -0.00 -0.00 0.25 -0.00 0.00 -0.26 -0.00 -0.00 0.14 0.17 0.02 0.00 0.04 0.08 -0.00 -0.07 -0.08 0.00 -0.24 0.06 0.00 -0.17 0.13 -0.00 -0.17 -0.05 -0.00 -0.20 -0.17 -0.00 0.20 -0.17 -0.00 0.17 -0.05 0.00 0.17 0.13 0.00 0.24 0.06 -0.00 0.07 -0.08 -0.00 -0.04 0.08 0.00 -0.17 0.02 -0.00 0.13 0.07 -0.00 -0.37 0.06 0.00 0.06 -0.05 0.00 -0.29 -0.01 0.00 0.29 -0.01 -0.00 -0.06 -0.05 0.00 0.37 0.06 -0.00 -0.13 0.07 0.00 -0.23 -0.00 -0.00 0.02 -0.24 -0.00 0.12 -0.06 0.00 0.14 -0.05 -0.00 0.15 0.03 -0.00 -0.01 0.27 0.00 -0.21 0.03 -0.00 -0.21 -0.03 -0.00 -0.01 -0.27 -0.00 0.15 -0.03 -0.00 0.14 0.05 -0.00 0.12 0.06 0.00 0.02 0.24 -0.00 -0.23 0.00 -0.00 0.08 -0.24 0.00 0.14 -0.05 -0.00 -0.01 0.27 0.00 -0.09 -0.19 0.00 -0.09 0.19 0.00 -0.01 -0.27 0.00 0.14 0.05 -0.00 0.08 0.24 0.00 0.15 0.00 0.00 -0.07 0.24 0.00 -0.17 0.00 -0.00 -0.01 -0.28 0.00 0.15 -0.01 0.00 0.04 0.22 -0.00 -0.09 0.02 -0.00 -0.09 -0.02 -0.00 0.04 -0.22 -0.00 0.15 0.01 0.00 -0.01 0.28 0.00 -0.17 -0.00 -0.00 -0.07 -0.24 0.00 0.15 -0.00 0.00 -0.12 0.24 -0.00 -0.01 -0.29 0.00 0.04 0.22 -0.00 0.01 -0.14 0.00 0.01 0.14 0.00 0.04 -0.22 -0.00 -0.01 0.29 0.00 -0.12 -0.24 -0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.07 -0.00 0.00 0.36 -0.00 -0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 0.00 -0.08 -0.00 0.00 0.08 -0.00 -0.00 -0.07 -0.00 -0.00 0.16 0.00 -0.00 0.03 -0.00 -0.00 -0.36 0.00 0.00 0.07 0.00 -0.00 -0.04 -0.00 -0.00 -0.36 -0.00 -0.00 -0.25 0.00 0.00 0.35 0.00 -0.00 -0.11 -0.00 -0.00 0.11 -0.00 0.00 -0.35 0.00 -0.00 0.25 -0.00 -0.00 0.36 -0.00 0.00 0.00 0.11 -0.16 -0.00 -0.02 -0.16 0.00 -0.04 -0.31 0.00 -0.02 -0.11 -0.00 -0.06 -0.17 0.00 0.03 -0.01 -0.00 0.03 0.01 0.00 -0.06 0.17 -0.00 -0.02 0.11 0.00 -0.04 0.31 0.00 -0.02 0.16 -0.00 0.11 0.16 -0.00 -0.00 -0.00 0.00 0.30 -0.16 -0.00 -0.09 -0.32 0.00 -0.15 -0.17 0.00 -0.05 0.12 -0.00 -0.05 -0.12 0.00 -0.15 0.17 -0.00 -0.09 0.32 0.00 0.30 0.16 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.03 -0.00 -0.00 0.14 -0.00 -0.00 -0.03 0.00 -0.00 0.27 0.00 0.00 -0.07 0.00 0.00 0.08 -0.00 0.00 -0.08 -0.00 0.00 0.07 -0.00 0.00 -0.27 0.00 -0.00 0.03 0.00 -0.00 -0.14 0.00 0.00 0.03 -0.00 -0.00 -0.02 -0.00 0.00 -0.06 -0.00 -0.00 -0.50 0.00 0.00 -0.36 0.00 -0.00 0.08 -0.00 -0.00 -0.08 -0.00 0.00 0.36 0.00 -0.00 0.50 0.00 0.00 0.06 -0.09 0.00 0.00 0.16 -0.21 -0.00 0.17 0.05 0.00 0.15 0.23 -0.00 -0.02 0.00 0.00 -0.11 -0.06 -0.00 -0.14 -0.03 0.00 0.14 -0.03 -0.00 0.11 -0.06 0.00 0.02 0.00 -0.00 -0.15 0.23 0.00 -0.17 0.05 -0.00 -0.16 -0.21 0.00 0.09 0.00 -0.00 0.18 -0.22 0.00 0.23 0.24 -0.00 -0.09 -0.06 -0.00 -0.24 0.13 0.00 0.24 0.13 -0.00 0.09 -0.06 0.00 -0.23 0.24 0.00 -0.18 -0.22 -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 0.04 -0.00 -0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.00 0.00 -0.06 -0.00 -0.00 0.04 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 0.04 0.00 -0.00 -0.15 -0.00 -0.00 0.40 -0.00 -0.00 0.56 -0.00 -0.00 0.56 -0.00 -0.00 0.40 -0.00 0.00 -0.15 -0.00 -0.00 0.04 -0.06 0.01 0.00 -0.09 0.09 -0.00 0.06 0.09 0.00 0.19 -0.04 0.00 0.06 -0.11 -0.00 -0.08 -0.14 0.00 -0.07 -0.02 0.00 -0.07 0.02 0.00 -0.08 0.14 0.00 0.06 0.11 -0.00 0.19 0.04 0.00 0.06 -0.09 0.00 -0.09 -0.09 -0.00 -0.06 -0.01 0.00 -0.25 0.09 0.00 0.48 -0.04 -0.00 -0.21 -0.15 -0.00 -0.12 0.05 -0.00 -0.12 -0.05 -0.00 -0.21 0.15 -0.00 0.48 0.04 -0.00 -0.25 -0.09 0.00 0.00 -0.00 0.03 0.00 -0.00 -0.12 -0.00 -0.00 0.03 -0.00 -0.00 0.05 -0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.05 -0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.03 -0.00 0.00 0.63 -0.00 -0.00 -0.28 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.00 0.00 -0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.28 -0.00 -0.00 0.62 -0.00 0.00 -0.00 0.00 -0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.05 0.00 0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.05 -0.00 -0.00 -0.01 -0.00 0.00 0.07 -0.00 0.00 -0.02 -0.00 -0.00 -0.07 0.00 0.00 0.00 0.00 -0.00 -0.45 0.00 0.00 0.38 -0.00 -0.00 -0.35 0.00 0.00 -0.15 -0.00 0.00 0.15 0.00 -0.00 0.35 -0.00 0.00 -0.38 -0.00 -0.00 0.45 -0.00 0.00 -0.01 0.00 -0.00 0.08 0.00 -0.00 -0.03 0.00 0.00 0.02 -0.00 -0.00 0.03 -0.00 -0.00 -0.08 -0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.00 0.08 -0.00 -0.00 -0.03 -0.00 0.00 -0.02 0.00 0.00 0.03 -0.00 -0.00 -0.08 0.00 0.00 0.01 0.00 -0.00 -0.50 0.00 0.00 -0.09 -0.00 -0.00 0.43 -0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 -0.43 -0.00 0.00 0.09 -0.00 -0.00 0.50 -0.02 -0.02 -0.00 -0.04 0.04 0.00 0.04 0.03 0.00 0.13 -0.18 -0.00 0.10 0.03 -0.00 -0.03 0.25 0.00 -0.24 -0.15 0.00 0.24 -0.15 -0.00 0.03 0.25 -0.00 -0.10 0.03 -0.00 -0.13 -0.18 0.00 -0.04 0.03 0.00 0.04 0.04 -0.00 0.02 -0.02 0.00 -0.14 0.04 -0.00 0.21 -0.18 0.00 0.21 0.25 -0.00 -0.28 -0.09 -0.00 0.28 -0.09 0.00 -0.21 0.25 0.00 -0.21 -0.18 -0.00 0.14 0.04 0.00 -0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.06 -0.00 -0.00 -0.12 -0.00 -0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.12 0.00 -0.00 0.06 0.00 -0.00 -0.06 -0.00 0.00 0.01 -0.00 0.00 0.25 0.00 0.00 0.60 0.00 0.00 -0.11 -0.00 -0.00 0.20 0.00 -0.00 0.20 -0.00 0.00 -0.11 0.00 -0.00 0.60 -0.00 -0.00 0.25 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.05 0.00 0.00 0.11 -0.00 0.00 -0.06 -0.00 -0.00 0.06 -0.00 0.00 0.03 -0.00 0.00 -0.03 0.00 -0.00 -0.06 0.00 -0.00 0.06 -0.00 0.00 -0.11 0.00 -0.00 0.05 -0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.24 -0.00 -0.00 -0.54 -0.00 -0.00 -0.29 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 -0.00 0.29 0.00 0.00 0.54 -0.00 -0.00 0.24 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.03 0.00 -0.00 -0.10 -0.00 -0.00 0.07 -0.00 0.00 0.07 0.00 0.00 -0.10 0.00 -0.00 0.03 0.00 0.00 -0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.00 0.16 0.00 -0.00 0.54 0.00 0.00 -0.40 -0.00 0.00 -0.40 0.00 -0.00 0.54 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 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.00 0.00 -0.12 0.00 -0.00 0.12 0.00 0.00 -0.06 -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 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.05 -0.00 0.00 -0.29 -0.00 -0.00 0.63 -0.00 0.00 -0.63 -0.00 -0.00 0.29 0.00 0.00 0.05 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.03 0.03 -0.00 0.09 -0.10 0.00 -0.13 -0.15 -0.00 -0.13 0.15 0.00 0.09 0.10 0.00 0.03 -0.03 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 -0.10 0.00 -0.00 0.54 -0.11 -0.00 -0.04 -0.35 0.00 -0.04 0.35 -0.00 0.54 0.11 0.00 -0.10 -0.00 0.00 0.03 -0.00 0.00 -0.14 0.05 -0.00 0.11 0.12 0.00 -0.04 0.02 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.04 -0.02 0.00 0.11 -0.12 0.00 -0.14 -0.05 -0.00 0.64 0.14 0.00 0.11 0.01 0.00 0.03 0.00 -0.00 -0.02 0.04 0.00 -0.02 -0.04 0.00 0.03 -0.00 -0.00 0.11 -0.01 0.00 0.64 -0.14 0.00 -0.01 -0.00 -0.00 -0.04 0.04 0.00 0.04 -0.05 0.00 0.04 -0.02 -0.00 0.05 0.08 0.00 0.05 -0.13 0.00 -0.05 0.05 -0.00 0.05 0.05 0.00 -0.05 -0.13 -0.00 -0.05 0.08 0.00 -0.04 -0.02 0.00 -0.04 -0.05 0.00 0.04 0.04 -0.00 0.01 -0.00 0.00 -0.16 0.05 -0.00 -0.11 -0.02 0.00 0.29 -0.14 0.00 -0.30 0.47 0.00 0.30 0.47 0.00 -0.29 -0.14 -0.00 0.11 -0.02 -0.00 0.16 0.05 0.00 -0.00 -0.02 0.00 0.05 -0.04 -0.00 -0.10 0.07 0.00 -0.02 -0.04 -0.00 -0.06 -0.00 -0.00 0.05 -0.00 0.00 -0.01 0.02 -0.00 0.01 0.02 0.00 -0.05 -0.00 -0.00 0.06 -0.00 0.00 0.02 -0.04 0.00 0.10 0.07 -0.00 -0.05 -0.04 0.00 0.00 -0.02 0.00 0.39 -0.04 0.00 0.34 -0.04 0.00 0.42 -0.00 -0.00 -0.08 0.15 0.00 0.08 0.15 0.00 -0.42 -0.00 0.00 -0.34 -0.04 -0.00 -0.39 -0.04 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.01 0.00 -0.03 0.05 0.00 -0.03 -0.05 -0.00 0.02 0.01 0.00 -0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.04 -0.01 -0.00 0.06 -0.00 0.00 0.34 -0.01 -0.00 -0.30 0.53 0.00 -0.30 -0.53 -0.00 0.34 0.01 -0.00 0.06 0.00 0.00 -0.04 0.01 -0.00 0.05 -0.03 0.00 0.02 -0.08 -0.00 -0.12 0.05 0.00 0.02 0.01 -0.00 -0.07 -0.03 -0.00 0.02 0.03 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.03 -0.00 -0.07 0.03 0.00 0.02 -0.01 -0.00 -0.12 -0.05 0.00 0.02 0.08 -0.00 0.05 0.03 0.00 0.08 -0.09 -0.00 0.63 0.01 0.00 0.12 0.03 -0.00 0.11 -0.17 -0.00 0.11 0.17 0.00 0.12 -0.03 -0.00 0.63 -0.01 -0.00 0.08 0.09 -0.00 -0.02 -0.06 0.00 -0.07 0.10 -0.00 -0.06 -0.14 0.00 0.05 0.10 -0.00 0.06 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.06 -0.01 -0.00 -0.05 0.10 0.00 0.06 -0.14 -0.00 0.07 0.10 0.00 0.02 -0.06 0.00 0.55 0.11 0.00 0.26 0.11 0.00 -0.20 0.01 0.00 -0.03 0.00 -0.00 0.03 0.00 0.00 0.20 0.01 -0.00 -0.26 0.11 0.00 -0.55 0.11 -0.00 0.06 -0.02 0.00 -0.02 -0.07 -0.00 -0.15 0.00 0.00 0.00 0.10 -0.00 0.19 -0.00 0.00 0.01 -0.06 -0.00 -0.05 -0.00 -0.00 -0.05 0.00 -0.00 0.01 0.06 0.00 0.19 0.00 -0.00 0.00 -0.10 -0.00 -0.15 -0.00 0.00 -0.02 0.07 -0.00 0.06 0.02 0.00 0.34 -0.07 0.00 -0.16 0.12 0.00 -0.47 -0.07 0.00 -0.13 0.12 -0.00 -0.13 -0.12 -0.00 -0.47 0.07 0.00 -0.16 -0.12 0.00 0.34 0.07 0.00 0.02 0.04 0.00 -0.02 0.01 -0.00 0.01 -0.11 0.00 0.01 0.06 -0.00 -0.08 -0.05 0.00 -0.00 0.03 0.00 0.00 0.02 0.00 -0.00 0.02 0.00 0.00 0.03 0.00 0.08 -0.05 -0.00 -0.01 0.06 0.00 -0.01 -0.11 -0.00 0.02 0.01 0.00 -0.02 0.04 -0.00 -0.41 0.01 -0.00 0.39 0.06 -0.00 0.36 0.03 0.00 0.06 -0.08 0.00 -0.06 -0.08 -0.00 -0.36 0.03 -0.00 -0.39 0.06 0.00 0.41 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.03 -0.08 0.00 -0.06 0.17 0.00 -0.05 -0.06 -0.00 0.04 -0.00 0.00 -0.04 -0.00 -0.00 0.05 -0.06 -0.00 0.06 0.17 0.00 -0.03 -0.08 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.10 0.00 -0.00 0.53 -0.09 -0.00 -0.37 -0.06 -0.00 0.08 -0.08 0.00 -0.08 -0.08 -0.00 0.37 -0.06 0.00 -0.53 -0.09 0.00 0.10 0.00 0.00 -0.07 -0.01 -0.00 0.21 -0.02 0.00 -0.06 0.19 0.00 -0.06 -0.02 -0.00 0.04 -0.03 -0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 0.04 0.03 0.00 -0.06 0.02 0.00 -0.06 -0.19 0.00 0.21 0.02 0.00 -0.07 0.01 -0.00 -0.59 -0.03 -0.00 -0.19 -0.02 0.00 -0.11 -0.02 -0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.11 0.02 -0.00 -0.19 0.02 0.00 -0.59 0.03 -0.00 0.08 0.10 0.00 -0.01 -0.11 -0.00 -0.15 -0.01 0.00 -0.04 0.04 -0.00 0.11 -0.02 -0.00 0.07 0.01 0.00 -0.02 -0.04 -0.00 0.02 -0.04 -0.00 -0.07 0.01 0.00 -0.11 -0.02 0.00 0.04 0.04 0.00 0.15 -0.01 -0.00 0.01 -0.11 0.00 -0.08 0.10 -0.00 -0.29 -0.13 -0.00 0.22 0.05 0.00 -0.39 0.02 -0.00 -0.21 0.28 -0.00 0.21 0.28 0.00 0.39 0.02 0.00 -0.22 0.05 0.00 0.29 -0.13 0.00 0.02 -0.00 0.00 -0.07 0.02 -0.00 0.10 -0.03 -0.00 -0.13 0.07 0.00 -0.07 -0.39 -0.00 0.33 -0.01 0.00 -0.18 0.26 0.00 -0.18 -0.26 -0.00 0.33 0.01 0.00 -0.07 0.39 0.00 -0.13 -0.07 0.00 0.10 0.03 -0.00 -0.07 -0.02 -0.00 0.02 0.00 0.00 0.18 0.02 0.00 -0.10 0.07 -0.00 -0.14 -0.02 -0.00 0.06 -0.17 -0.00 0.06 0.17 0.00 -0.14 0.02 -0.00 -0.10 -0.07 -0.00 0.18 -0.02 0.00 -0.03 0.01 -0.00 0.09 0.06 0.00 -0.12 -0.23 0.00 0.18 0.05 -0.00 -0.09 0.08 0.00 0.09 -0.04 0.00 -0.05 0.08 0.00 -0.05 -0.08 -0.00 0.09 0.04 0.00 -0.09 -0.08 -0.00 0.18 -0.05 -0.00 -0.12 0.23 0.00 0.09 -0.06 0.00 -0.03 -0.01 -0.00 -0.50 0.05 -0.00 -0.07 0.05 0.00 -0.27 -0.05 -0.00 0.06 -0.12 -0.00 0.06 0.12 0.00 -0.27 0.05 -0.00 -0.07 -0.05 0.00 -0.50 -0.05 -0.00 -0.15 -0.14 -0.00 0.26 0.14 0.00 -0.10 -0.02 0.00 0.00 0.02 -0.00 -0.04 -0.03 -0.00 0.07 0.03 0.00 0.01 -0.04 -0.00 -0.01 -0.04 -0.00 -0.07 0.03 -0.00 0.04 -0.03 0.00 -0.00 0.02 0.00 0.10 -0.02 -0.00 -0.26 0.14 -0.00 0.15 -0.14 0.00 -0.43 0.15 0.00 -0.08 0.03 0.00 -0.25 0.04 -0.00 -0.15 0.22 0.00 0.15 0.22 0.00 0.25 0.04 0.00 0.08 0.03 -0.00 0.43 0.15 -0.00 -0.00 -0.00 0.00 -0.05 0.01 0.00 0.14 0.01 -0.00 -0.07 -0.01 0.00 -0.08 -0.04 0.00 0.05 0.07 0.00 0.10 -0.09 -0.00 -0.10 -0.09 -0.00 -0.05 0.07 0.00 0.08 -0.04 -0.00 0.07 -0.01 -0.00 -0.14 0.01 0.00 0.05 0.01 -0.00 0.00 -0.00 -0.00 0.14 0.02 0.00 0.17 -0.01 -0.00 -0.18 0.09 -0.00 -0.25 0.54 0.00 0.25 0.54 0.00 0.18 0.09 0.00 -0.17 -0.01 0.00 -0.14 0.02 0.00 -0.02 0.03 -0.00 0.03 0.04 0.00 0.05 -0.10 -0.00 -0.15 0.02 0.00 0.06 0.03 0.00 0.04 -0.00 0.00 -0.01 -0.07 -0.00 -0.01 0.07 0.00 0.04 0.00 0.00 0.06 -0.03 -0.00 -0.15 -0.02 0.00 0.05 0.10 -0.00 0.03 -0.04 0.00 -0.02 -0.03 -0.00 -0.20 0.04 -0.00 0.56 0.02 -0.00 -0.25 0.00 -0.00 -0.13 0.13 0.00 -0.13 -0.13 -0.00 -0.25 -0.00 -0.00 0.56 -0.02 -0.00 -0.20 -0.04 -0.00 0.01 -0.03 0.00 -0.05 -0.02 -0.00 0.04 0.11 -0.00 0.04 -0.08 0.00 -0.12 0.13 0.00 0.17 0.00 0.00 -0.04 -0.08 -0.00 -0.04 0.08 0.00 0.17 -0.00 0.00 -0.12 -0.13 -0.00 0.04 0.08 0.00 0.04 -0.11 -0.00 -0.05 0.02 -0.00 0.01 0.03 0.00 0.18 -0.02 0.00 -0.03 -0.09 0.00 -0.54 0.01 -0.00 -0.20 0.17 -0.00 -0.20 -0.17 -0.00 -0.54 -0.01 -0.00 -0.03 0.09 0.00 0.18 0.02 0.00 -0.05 -0.05 -0.00 0.06 0.04 0.00 0.13 0.03 -0.00 -0.27 0.00 0.00 0.22 -0.02 -0.00 -0.01 -0.04 0.00 -0.06 0.05 -0.00 0.06 0.05 0.00 0.01 -0.04 -0.00 -0.22 -0.02 0.00 0.27 0.00 -0.00 -0.13 0.03 0.00 -0.06 0.04 -0.00 0.05 -0.05 0.00 -0.02 0.04 -0.00 0.53 0.01 -0.00 0.10 -0.05 0.00 0.08 -0.20 -0.00 -0.08 -0.20 -0.00 -0.10 -0.05 -0.00 -0.53 0.01 0.00 0.02 0.04 0.00 0.01 -0.02 0.00 -0.03 -0.01 -0.00 0.06 0.06 -0.00 -0.08 -0.06 0.00 0.07 0.24 0.00 -0.02 -0.14 -0.00 -0.07 0.28 0.00 -0.07 -0.28 -0.00 -0.02 0.14 0.00 0.07 -0.24 -0.00 -0.08 0.06 0.00 0.06 -0.06 -0.00 -0.03 0.01 -0.00 0.01 0.02 0.00 0.08 -0.00 -0.00 0.26 -0.06 -0.00 0.08 -0.16 0.00 0.30 -0.34 -0.00 0.30 0.34 0.00 0.08 0.16 0.00 0.26 0.06 -0.00 0.08 0.00 -0.00 0.01 0.01 0.00 -0.04 -0.00 -0.00 0.07 0.00 -0.00 -0.02 -0.01 0.00 -0.15 -0.02 0.00 0.28 -0.04 0.00 -0.21 0.09 -0.00 0.21 0.09 0.00 -0.28 -0.04 -0.00 0.15 -0.02 0.00 0.02 -0.01 -0.00 -0.07 0.00 0.00 0.04 -0.00 0.00 -0.01 0.01 -0.00 0.06 0.00 -0.00 0.00 -0.01 -0.00 -0.45 -0.04 -0.00 0.02 -0.36 -0.00 -0.02 -0.36 -0.00 0.45 -0.04 0.00 -0.00 -0.01 0.00 -0.06 0.00 0.00 0.09 0.66 0.00 -0.05 -0.10 -0.00 -0.04 0.07 0.00 0.02 -0.01 0.00 -0.01 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.00 0.02 0.01 0.00 -0.01 -0.02 -0.00 0.02 0.01 0.00 -0.04 -0.07 0.00 -0.05 0.10 -0.00 0.09 -0.66 0.00 -0.13 -0.13 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.13 0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 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 0.00 0.00 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 -0.03 0.00 0.00 0.70 -0.00 0.00 -0.08 -0.00 0.02 0.01 0.00 -0.02 0.01 0.00 -0.00 -0.08 -0.00 -0.00 0.70 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 0.06 -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 0.00 -0.00 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 0.04 -0.00 -0.00 -0.70 0.00 -0.00 0.07 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.07 -0.00 -0.00 0.70 0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.02 0.01 0.00 -0.02 0.01 0.00 0.00 -0.05 -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 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.08 -0.00 0.00 0.62 0.00 -0.28 -0.16 -0.00 0.28 -0.16 -0.00 -0.00 0.62 0.00 0.00 0.08 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 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.06 -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 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.08 0.00 -0.00 -0.67 -0.00 0.17 0.10 0.00 0.17 -0.10 -0.00 -0.00 0.67 0.00 0.00 0.08 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 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 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.01 0.68 -0.00 0.00 0.03 -0.00 0.00 -0.09 -0.00 -0.15 -0.08 -0.00 0.15 -0.08 -0.00 -0.00 -0.09 -0.00 -0.00 0.03 0.00 0.01 0.68 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 -0.03 -0.00 -0.05 -0.02 -0.00 0.05 -0.02 -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 0.00 -0.00 -0.00 0.19 -0.00 -0.00 0.03 -0.00 -0.00 0.31 0.00 0.52 0.30 0.00 -0.52 0.30 0.00 0.00 0.31 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 0.00 0.00 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 0.00 0.00 0.06 0.00 0.00 -0.00 0.00 -0.01 0.70 -0.00 0.00 0.04 -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 -0.04 -0.00 -0.01 -0.70 -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 -0.05 -0.03 -0.00 -0.05 0.03 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 0.01 -0.00 -0.00 0.20 0.00 0.58 0.34 0.00 0.58 -0.34 -0.00 -0.00 -0.20 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 176.06260 838.76805 3773.97311 4612.74115 1.0 -0.0 -0.0 0.0 1.0 0.0 0.0 -0.0 1.0 asymmetric 1 0.10326 0.02295 0.01878 2.15166 0.47821 0.39125 444006.3 130.97 178.58 336.56 348.71 420.32 529.17 553.74 571.64 604.08 619.70 647.88 668.18 756.89 832.07 870.71 904.57 1029.45 1078.10 1081.34 1087.28 1110.72 1196.90 1243.54 1250.07 1293.21 1323.33 1348.79 1359.06 1430.64 1477.90 1521.23 1593.26 1636.40 1710.36 1729.10 1741.81 1815.37 1838.51 1846.09 1886.37 1925.02 1957.60 2033.40 2056.05 2066.52 2118.26 2140.18 2210.69 2243.83 2291.64 2306.07 2893.09 4595.60 4598.27 4609.49 4613.37 4630.69 4631.25 4634.27 4645.46 0.169113 0.178740 0.179684 0.133617 -537.775637 -537.766011 -537.765067 -537.811133 112.161 40.418 96.956 0.000 0.000 1.377 0.889 2.981 41.404 0.889 2.981 31.058 110.383 34.456 23.117 1 0.602 1.956 3.638 2 0.610 1.929 3.035 3 0.654 1.789 1.849 4 0.659 1.775 1.785 5 0.688 1.688 1.462 6 0.740 1.538 1.089 7 0.754 1.502 1.020 8 0.764 1.476 0.973 9 0.783 1.427 0.892 10 0.792 1.403 0.856 11 0.809 1.360 0.795 12 0.822 1.329 0.753 13 0.881 1.192 0.596 14 0.935 1.078 0.488 15 0.964 1.021 0.441 0.347150e-61 -61.459483 -141.515688 0.212353e+17 16.327058 37.594439 0.138193e-75 -75.859513 -174.672983 1 0.225821e+01 0.353765 0.814574 2 0.164482e+01 0.216118 0.497629 3 0.840527e+00 -0.075448 -0.173726 4 0.808165e+00 -0.092500 -0.212990 5 0.653828e+00 -0.184537 -0.424911 6 0.495755e+00 -0.304733 -0.701673 7 0.468183e+00 -0.329584 -0.758895 8 0.449484e+00 -0.347285 -0.799654 9 0.418261e+00 -0.378553 -0.871651 10 0.404312e+00 -0.393284 -0.905569 11 0.380740e+00 -0.419371 -0.965638 12 0.364907e+00 -0.437817 -1.008112 13 0.305124e+00 -0.515523 -1.187036 14 0.263935e+00 -0.578503 -1.332052 15 0.245424e+00 -0.610082 -1.404766 0.845333e+02 1.927028 4.437145 1 0.281291e+01 0.449155 1.034218 2 0.221913e+01 0.346184 0.797117 3 0.147800e+01 0.169675 0.390690 4 0.145033e+01 0.161467 0.371792 5 0.132310e+01 0.121592 0.279976 6 0.120411e+01 0.080667 0.185742 7 0.118498e+01 0.073711 0.169725 8 0.117234e+01 0.069052 0.158999 9 0.115188e+01 0.061406 0.141392 10 0.114301e+01 0.058052 0.133669 11 0.112846e+01 0.052487 0.120855 12 0.111900e+01 0.048829 0.112433 13 0.108575e+01 0.035729 0.082269 14 0.106539e+01 0.027507 0.063338 15 0.105699e+01 0.024069 0.055421 0.200000e+01 0.301030 0.693147 0.918236e+08 7.962955 18.335380 0.136787e+07 6.136045 14.128767 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8920 0.0000 -0.0002 1.8920 -38.2756 -52.4776 -79.9079 -0.0002 0.0003 0.0000 18.6114 4.4094 -23.0208 -0.0002 0.0003 0.0000 78.5374 0.0003 -0.0002 0.8572 0.0007 -0.0014 0.3066 -0.0000 -0.0012 0.0012 -2294.7182 -568.9192 -80.6928 -0.0031 0.0069 -0.0009 0.0002 0.0004 0.0001 -463.0450 -511.5561 -141.7320 0.0005 0.0014 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -537.9447505 0.765398 0. 0.750188 7.477E-9 8.307E-5 0.1691131 0.1787395 11.1251799,5.9898326,-17.1150125,4.613094,0.0797336,-0.0497003 C01 [X(C14H8)] -0.6416953 -0.3772508 -0.0011169 -0.3499969 0.4791879 -0.0026482 0.4207471 0.3465544 0.0006333 -0.0024362 0.0006213 0.0503659 0.2408349 -0.2348796 0.0015272 -0.3398298 0.2405393 -0.0019359 0.0015985 -0.00143 -0.0235551 -0.3523272 -0.1337788 -0.000903 -0.519186 -0.5670841 -0.0000579 0.0002748 0.001265 0.0330088 1.0410601 0.3499643 0.0024695 0.4344518 0.4981579 0.0000625 0.0022422 -0.000265 -0.0011977 -0.9262518 -0.2855073 -0.0023852 -0.0438537 -0.0928886 0.0002267 -0.0031153 -0.0005734 0.0395924 -0.1447896 -0.471978 0.0009616 0.0939495 0.1454452 -0.0002036 -0.0005921 -0.0020619 -0.0370889 0.3837817 0.5297614 -0.0000875 -0.009308 0.0811429 -0.0003724 0.0014039 0.0013977 -0.037181 0.373892 -0.0038028 0.0013656 0.5352662 0.0910285 0.0014225 -0.0001559 -0.0003611 -0.0371819 -0.0838502 0.0600326 -0.0003304 -0.5058969 0.0845066 -0.0020219 0.0012969 -0.000135 -0.0370874 -0.4299669 -0.3200952 -0.0006471 -0.5617456 -0.5891845 -0.0000875 -0.0000077 0.0006505 0.0395989 0.9598975 0.479626 0.001862 0.395139 0.5793188 -0.0003241 0.0020541 0.0000145 -0.0011987 -0.7937468 -0.2734783 -0.0019797 0.1119239 -0.1256502 0.0008165 -0.0029687 -0.0003929 0.0330034 -0.0036112 -0.203786 0.0005629 -0.0988087 0.4850122 -0.0016885 0.0002906 -0.0023357 -0.023555 0.564187 -0.0881132 0.0019935 -0.0296952 -0.5677019 0.0015799 0.0017131 0.0015561 0.0503669 0.1256135 0.0124714 -0.0000176 0.0010176 0.0265835 0.0002674 0.0001451 0.0002391 0.1148196 0.048562 0.0180959 -0.00027 0.0106025 0.0341397 0.0002588 -0.000242 0.0002917 0.1153036 0.0401035 0.0617207 -0.0004326 0.0245468 0.0585587 0.0002496 -0.0003278 0.0003831 0.1190255 0.0827331 -0.0238864 -0.0000775 -0.0284293 0.0395554 0.0001528 -0.0000644 0.0001678 0.1269082 0.0275379 0.0022929 -0.0003328 0.0068365 0.0947515 0.0001137 -0.0003514 0.0000938 0.1269076 0.0908535 -0.0037015 -0.000082 0.0334727 0.0078079 0.0004243 -0.0001847 0.0003032 0.119026 0.0497473 0.0099425 -0.0002493 0.0174362 0.0329548 0.0002914 -0.0002447 0.0002613 0.1153034 0.0557366 0.0399114 -0.0002995 0.0513634 0.0964521 0.0001925 -0.0003281 0.0003099 0.1148152 256.7736078|60.4440901|189.4891782|0.5322629|-0.2112241|43.1999891 0.000015847 -0.000247471 0.000019854 0.000112851 0.000172997 -0.000046545 -0.000167306 0.000008421 0.000011846 0.000168692 0.000004312 0.000007187 0.000002337 -0.000081458 -0.000005304 0.000129388 0.000036114 0.000002640 -0.000177106 0.000048530 -0.000000575 -0.000043645 -0.000177977 -0.000000184 0.000094842 0.000095581 -0.000002440 -0.000070411 0.000041353 -0.000002365 0.000086235 0.000145694 0.000012149 -0.000074278 -0.000150841 0.000008384 0.000207124 0.000015715 -0.000048575 -0.000210737 0.000132599 0.000017716 -0.000028107 -0.000036018 0.000012750 -0.000026044 0.000017783 0.000000437 -0.000027549 0.000016068 -0.000000853 0.000025763 0.000013321 -0.000000525 0.000024100 0.000015808 0.000000724 0.000000495 -0.000031983 0.000000669 0.000002781 -0.000031454 -0.000000372 -0.000045275 -0.000007093 0.000013384 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5507,1.7345,-.0042;1.0495,.4563,-.0019;-.3866,.4774,-.0068;-1.1128,-.7337,-.0059;-2.5214,-.7673,-.0104;-3.238,-1.987,-.0093;-4.6296,-1.9869,-.0139;-5.3417,-.7755,-.0197;-4.665,.4404,-.0209;-3.2507,.4734,-.0163;-2.5363,1.6879,-.0174;-1.125,1.7334,-.0127;-.4449,2.9985,-.0139;.9157,2.8148,-.0093;1.6098,-.4727,.0023;-.5644,-1.6722,-.0015;-2.6922,-2.9257,-.0049;-5.1686,-2.9284,-.013;-6.4265,-.7886,-.0232;-5.2198,1.3739,-.0253;-3.0896,2.6234,-.0218;-.9841,3.9399,-.0185; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C14H8)] 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5507,1.7345,-.0042;1.0495,.4563,-.0019;-.3866,.4774,-.0068;-1.1128,-.7337,-.0059;-2.5214,-.7673,-.0104;-3.238,-1.987,-.0093;-4.6296,-1.9869,-.0139;-5.3417,-.7755,-.0197;-4.665,.4404,-.0209;-3.2507,.4734,-.0163;-2.5363,1.6879,-.0174;-1.125,1.7334,-.0127;-.4449,2.9985,-.0139;.9157,2.8148,-.0093;1.6098,-.4727,.0023;-.5644,-1.6722,-.0015;-2.6922,-2.9257,-.0049;-5.1686,-2.9284,-.013;-6.4265,-.7886,-.0232;-5.2198,1.3739,-.0253;-3.0896,2.6234,-.0218;-.9841,3.9399,-.0185; chk=anthracene-H2+.c4.q1.m2.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 anthracene-H2+.c4.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.c4.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 46 45 742.0146384835 22 22 22 1.00e+00 60 F 0.000000 1.372953 0.000000 2.309474 1.436293 0.000000 3.631290 2.468138 1.412077 0.000000 4.779263 3.774767 2.471151 1.409024 0.000000 6.064834 4.934902 3.768813 2.467309 1.414674 0.000000 7.214217 6.182351 4.906662 3.733403 2.435518 1.391516 0.000000 7.335244 6.508864 5.111039 4.229122 2.820305 2.427575 1.405208 0.000000 6.349073 5.714620 4.278620 3.741276 2.460449 2.815816 2.427575 1.391516 0.000000 4.964355 4.300342 2.864173 2.455198 1.439195 2.460449 2.820304 2.435519 1.414674 0.000000 4.087323 3.791456 2.467107 2.808965 2.455198 3.741275 4.229121 3.733402 2.467309 1.409023 0.000000 2.675713 2.521807 1.456998 2.467108 2.864174 4.278620 5.111039 4.906662 3.768813 2.471151 1.412078 0.000000 2.362271 2.948925 2.521807 3.791455 4.300341 5.714619 6.508863 6.182349 4.934900 3.774766 2.468137 1.436291 0.000000 1.253118 2.362286 2.675730 4.087339 4.964370 6.349088 7.335258 7.214229 6.064844 4.779275 3.631300 2.309485 1.372957 0.000000 2.207969 1.084863 2.210955 2.735107 4.141740 5.078906 6.420518 6.958133 6.340983 4.951823 4.675311 3.513685 4.033738 3.359951 0.000000 4.009925 2.671214 2.156890 1.086962 2.156054 2.692088 4.077294 4.860690 4.612831 3.438009 3.895924 3.451409 4.672207 4.724800 2.483205 0.000000 6.302426 5.043712 4.110592 2.701804 2.165177 1.085850 2.152817 3.412196 3.901657 3.444701 4.616214 4.915662 6.336146 6.780166 4.952309 2.469598 0.000000 8.178752 7.079646 5.870828 4.611548 3.417296 2.147836 1.084869 2.159813 3.406216 3.905140 5.313988 6.171145 7.578975 8.366752 7.209564 4.772464 2.476369 0.000000 8.366737 7.578976 6.171144 5.313989 3.905140 3.406217 2.159814 1.084869 2.147834 3.417295 4.611546 5.870828 7.079643 8.178762 8.042538 5.928269 4.302536 2.482092 0.000000 6.780148 6.336146 4.915660 4.616213 3.444701 3.901657 3.412197 2.152818 1.085850 2.165177 2.701801 4.110591 5.043708 6.302432 7.074877 5.563361 4.987491 4.302536 2.476369 0.000000 4.724783 4.672207 3.451408 3.895924 3.438009 4.612831 4.860690 4.077294 2.692088 2.156054 1.086962 2.156890 2.671211 4.009929 5.627721 4.982881 5.563361 5.928269 4.772463 2.469596 0.000000 3.359939 4.033738 3.513683 4.675309 4.951818 6.340979 6.958128 6.420512 5.078899 4.141735 2.735102 2.210951 1.084863 2.207968 5.118513 5.627719 7.074874 8.042533 7.209556 4.952300 2.483198 0.000000 C14H8(1+,2) 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6616,.6266,-.0002;-2.5818,1.4745,.0001;-1.3544,.7285,.0001;-.1147,1.4045,0;1.1167,.7196,0;2.3526,1.4079,0;3.5522,.7026,0;3.5522,-.7026,0;2.3526,-1.4079,0;1.1167,-.7196,0;-.1147,-1.4045,0;-1.3544,-.7285,.0001;-2.5818,-1.4745,.0002;-3.6617,-.6266,-.0002;-2.594,2.5593,0;-.1118,2.4914,0;2.3578,2.4937,0;4.494,1.241,0;4.494,-1.241,0;2.3578,-2.4937,-.0001;-.1118,-2.4914,-.0001;-2.594,-2.5593,.0001; 2.1516571 0.4782072 0.3912514 14 -538.091952139 0.7653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.00638 0.00796 -0.01050 0.01574 -0.01045 0.00689 -0.00210 -0.00210 0.00689 -0.01045 0.01574 -0.01050 0.00796 -0.00638 -0.00197 -0.00374 -0.00199 -0.00069 -0.00069 -0.00199 -0.00374 -0.00197 -7.17401 8.95163 -11.80897 17.69188 -11.74226 7.74032 -2.36247 -2.36249 7.74035 -11.74219 17.69187 -11.80806 8.95106 -7.16924 -8.81504 -16.70260 -8.90738 -3.06416 -3.06414 -8.90739 -16.70254 -8.81444 -2.55986 3.19417 -4.21373 6.31290 -4.18993 2.76194 -0.84299 -0.84299 2.76195 -4.18990 6.31290 -4.21341 3.19396 -2.55816 -3.14542 -5.95990 -3.17837 -1.09337 -1.09336 -3.17838 -5.95988 -3.14521 -2.39299 2.98594 -3.93905 5.90137 -3.91680 2.58189 -0.78804 -0.78804 2.58190 -3.91677 5.90137 -3.93875 2.98575 -2.39140 -2.94038 -5.57139 -2.97118 -1.02209 -1.02209 -2.97119 -5.57137 -2.94018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.010347 -0.087357 0.026715 -0.170241 0.029986 -0.086829 -0.025944 -0.025944 -0.086829 0.029986 -0.170240 0.026715 -0.087355 -0.010339 -0.008429 -0.018489 -0.008533 0.006956 0.006956 -0.008533 -0.018489 -0.008429 -0.014875 -0.090447 0.016689 -0.168035 0.018338 -0.090814 -0.027645 -0.027645 -0.090814 0.018338 -0.168034 0.016688 -0.090446 -0.014883 0.011200 0.021246 0.011376 -0.004592 -0.004592 0.011376 0.021246 0.011200 0.025221 0.177804 -0.043404 0.338275 -0.048324 0.177643 0.053589 0.053589 0.177643 -0.048324 0.338274 -0.043403 0.177800 0.025221 -0.002771 -0.002758 -0.002843 -0.002364 -0.002364 -0.002843 -0.002758 -0.002771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.004399 0.001471 0.001965 0.000050 -0.002100 -0.001825 -0.002208 0.002208 0.001825 0.002100 -0.000051 -0.001964 -0.001471 -0.004390 -0.000003 0.000155 -0.000971 0.002633 -0.002633 0.000971 -0.000154 0.000003 0.000005 -0.000056 -0.000009 0.000023 -0.000003 -0.000008 0.000000 0.000003 -0.000008 -0.000004 0.000042 -0.000011 -0.000053 0.000006 -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000001 -0.000015 -0.000012 0.000004 0.000019 0.000001 -0.000003 -0.000002 0.000000 -0.000008 -0.000001 -0.000025 -0.000004 0.000021 0.000021 -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000002 PT19120.500S 2020-01-27T13:15:29.000 -10.38338 -10.38336 -10.37919 -10.37917 -10.37335 -10.37301 -10.36282 -10.36243 -10.35853 -10.35852 -10.35725 -10.35566 -10.35000 -10.34951 -1.06823 -1.03609 -0.98342 -0.97184 -0.93385 -0.91381 -0.88215 -0.82330 -0.78461 -0.78431 -0.77277 -0.69458 -0.69361 -0.67567 -0.63926 -0.63518 -0.62577 -0.61176 -0.59544 -0.58814 -0.58693 -0.58377 -0.54798 -0.54779 -0.52315 -0.51043 -0.49006 -0.48984 -0.44110 -0.42894 -0.42061 -0.38249 -0.25891 -0.23888 -0.19026 -0.18472 -0.16311 -0.12175 -0.11358 -0.10473 -0.10276 -0.08765 -0.08517 -0.08185 -0.06982 -0.06247 -0.06102 -0.05994 -0.05566 -0.04864 -0.03479 -0.03376 -0.02759 -0.02564 -0.01706 -0.01136 -0.01051 -0.00550 -0.00290 -0.00095 0.00378 0.01216 0.01640 0.01679 0.01755 0.01770 0.02163 0.02199 0.03105 0.03341 0.04116 0.04482 0.04727 0.05186 0.05637 0.06792 0.07112 0.07131 0.07186 0.07197 0.07636 0.07744 0.08077 0.09206 0.09713 0.10084 0.10157 0.10845 0.11305 0.11722 0.11815 0.12208 0.13050 0.13196 0.13255 0.14530 0.14894 0.15576 0.16045 0.16135 0.16525 0.17092 0.17099 0.17188 0.17661 0.18299 0.18375 0.19148 0.19311 0.20401 0.20888 0.21868 0.22170 0.22644 0.24480 0.24881 0.24989 0.25255 0.25324 0.26073 0.26472 0.26773 0.27264 0.27673 0.28349 0.29315 0.30144 0.30407 0.30728 0.30921 0.31530 0.31751 0.31812 0.32562 0.32908 0.33865 0.33884 0.35045 0.35094 0.36353 0.36392 0.36735 0.38041 0.38848 0.38890 0.40198 0.40763 0.40784 0.40956 0.41754 0.42037 0.43048 0.43462 0.43678 0.43935 0.43949 0.45316 0.45503 0.46112 0.46129 0.47249 0.48105 0.48205 0.48346 0.49711 0.49810 0.49911 0.50324 0.50671 0.50828 0.51669 0.52312 0.53901 0.53983 0.54264 0.54388 0.55700 0.56413 0.56584 0.57557 0.58131 0.58213 0.58680 0.59002 0.59665 0.59935 0.60392 0.61981 0.62494 0.62533 0.63130 0.64149 0.64888 0.65428 0.67087 0.67119 0.67274 0.67962 0.68045 0.69456 0.69464 0.70157 0.70983 0.72274 0.74495 0.74703 0.75113 0.75788 0.76191 0.77861 0.78264 0.80045 0.80328 0.81068 0.81349 0.82110 0.82298 0.82519 0.84490 0.85676 0.85699 0.86101 0.87029 0.88567 0.89649 0.90803 0.91368 0.92163 0.92453 0.93531 0.94921 0.95376 0.95949 0.96552 0.98622 1.01481 1.01887 1.02056 1.02134 1.04512 1.05124 1.07262 1.08049 1.08301 1.08846 1.11924 1.13014 1.13550 1.14455 1.14983 1.15575 1.16171 1.16994 1.17589 1.18277 1.20007 1.21009 1.22586 1.22993 1.23499 1.23730 1.25020 1.26621 1.27257 1.27427 1.27921 1.29021 1.29504 1.29791 1.31132 1.32606 1.32790 1.34182 1.34351 1.34625 1.34631 1.37006 1.38275 1.38948 1.39053 1.39262 1.39858 1.40857 1.42239 1.42645 1.44930 1.45585 1.47815 1.48738 1.49227 1.50254 1.51219 1.51828 1.54072 1.57104 1.57566 1.58500 1.58544 1.62057 1.62416 1.63245 1.63264 1.64770 1.65973 1.70645 1.70791 1.71666 1.72084 1.75108 1.76594 1.77827 1.79790 1.80028 1.80730 1.82028 1.83192 1.83287 1.85620 1.86749 1.86753 1.86899 1.88282 1.88706 1.90258 1.92058 1.93676 1.94068 1.96239 1.96384 1.97029 1.99679 2.00123 2.04449 2.05762 2.06815 2.07550 2.08954 2.14124 2.14402 2.16112 2.16447 2.17705 2.18790 2.20738 2.21750 2.22300 2.24370 2.25572 2.29995 2.30290 2.31030 2.33314 2.36592 2.38914 2.40455 2.42849 2.43098 2.43904 2.43937 2.46325 2.46984 2.48278 2.49091 2.49582 2.51262 2.52452 2.53798 2.55226 2.56440 2.57263 2.57592 2.57953 2.59898 2.60964 2.61758 2.62574 2.63646 2.63844 2.65194 2.65858 2.66081 2.67428 2.68167 2.69084 2.69341 2.70066 2.72610 2.74997 2.75151 2.75742 2.75988 2.76422 2.77664 2.78560 2.78562 2.80291 2.81445 2.81477 2.82671 2.83415 2.84191 2.85264 2.86593 2.87774 2.88072 2.88899 2.90152 2.90311 2.90884 2.92714 2.93791 2.94381 2.95535 2.96923 2.97135 2.99103 3.00078 3.00229 3.00865 3.00925 3.05738 3.06386 3.07178 3.07201 3.09550 3.09845 3.12402 3.14005 3.14976 3.16702 3.17111 3.18507 3.19044 3.19346 3.23260 3.25124 3.25170 3.25859 3.27158 3.27897 3.29115 3.30107 3.30579 3.31962 3.33144 3.35895 3.36312 3.40293 3.41485 3.41989 3.43615 3.43735 3.44182 3.46720 3.48503 3.52941 3.53665 3.54343 3.57403 3.59267 3.61056 3.61297 3.63119 3.63729 3.64653 3.65469 3.66395 3.67315 3.67475 3.68885 3.70187 3.70332 3.72106 3.72146 3.72867 3.74289 3.75110 3.75399 3.79456 3.81483 3.82814 3.85396 3.88334 3.88852 3.95248 3.95776 3.98272 4.01226 4.02372 4.04353 4.04789 4.06406 4.07602 4.07933 4.08909 4.15344 4.17194 4.18740 4.18955 4.20005 4.21140 4.23128 4.23426 4.25194 4.27606 4.27646 4.30889 4.31930 4.32357 4.33631 4.34774 4.34813 4.35972 4.40550 4.42473 4.44353 4.48388 4.48765 4.51733 4.53334 4.56921 4.57061 4.59870 4.62779 4.63301 4.66034 4.67813 4.70414 4.70555 4.72932 4.74313 4.78811 4.80749 4.81983 4.84687 4.86203 4.88843 4.96577 4.99853 5.06081 5.07077 5.15498 5.26248 5.30999 5.46360 5.51105 5.54765 5.60160 5.67391 5.71328 5.76083 5.77739 5.83278 5.86466 6.13175 6.17692 6.23367 6.33924 6.58888 6.89486 6.93249 6.94443 6.98493 7.00300 7.01082 7.02137 7.04950 7.06716 7.07075 7.07221 7.08816 7.10122 7.13144 7.15796 7.16157 7.17952 7.18308 7.19589 7.20696 7.23444 7.23824 7.25621 7.28336 7.29132 7.34153 7.35010 7.36485 7.37294 7.37358 7.39457 7.40311 7.41669 7.46263 7.48124 7.48585 7.49680 7.50865 7.54629 7.54696 7.59382 7.66681 7.68198 7.69051 7.69220 7.72781 7.75322 7.79813 7.81279 7.85337 7.89164 7.89885 7.90483 7.97510 7.99756 8.04642 8.05623 8.08320 8.09043 8.15302 8.20851 8.22586 8.23768 8.24587 8.25644 8.25757 8.25831 8.26113 8.27268 8.27466 8.27594 8.29225 8.31599 8.34248 8.38104 8.44290 8.44891 8.47291 8.52609 8.57522 8.57920 8.60325 8.64311 9.13379 9.18223 9.25802 9.29933 9.39444 9.43297 9.50471 9.53830 9.54635 9.59826 9.67367 24.32931 24.74510 24.93410 25.04787 25.12251 25.31759 25.48559 25.51562 25.56911 25.58516 25.65322 25.69829 25.86956 26.33082 -10.38122 -10.38120 -10.37509 -10.37509 -10.37399 -10.37366 -10.36355 -10.36316 -10.35705 -10.35640 -10.35639 -10.35546 -10.34946 -10.34896 -1.06500 -1.03354 -0.97871 -0.96519 -0.92885 -0.91385 -0.87305 -0.82030 -0.78181 -0.78119 -0.77001 -0.69221 -0.69143 -0.67365 -0.63746 -0.63389 -0.62365 -0.61065 -0.59314 -0.58597 -0.58216 -0.57786 -0.54680 -0.54048 -0.52122 -0.50985 -0.47708 -0.47006 -0.42891 -0.42246 -0.42206 -0.32374 -0.23781 -0.23764 -0.17999 -0.17855 -0.15212 -0.12126 -0.11302 -0.10439 -0.09295 -0.08686 -0.08487 -0.08135 -0.06630 -0.06154 -0.06063 -0.05918 -0.05504 -0.04749 -0.03446 -0.03322 -0.02523 -0.02446 -0.01611 -0.00964 -0.00585 -0.00528 -0.00253 -0.00030 0.00404 0.01334 0.01660 0.01784 0.01855 0.01982 0.02232 0.02245 0.03141 0.03432 0.04147 0.04732 0.05184 0.05208 0.05646 0.06993 0.07189 0.07196 0.07303 0.07353 0.07721 0.07803 0.08158 0.09259 0.09709 0.10164 0.10187 0.10975 0.11494 0.11865 0.11945 0.12429 0.13052 0.13163 0.13460 0.14832 0.14950 0.15642 0.16100 0.16210 0.16572 0.17228 0.17236 0.17355 0.17693 0.18474 0.18545 0.19250 0.19377 0.20527 0.20970 0.21896 0.22341 0.22985 0.24595 0.25101 0.25315 0.25335 0.25447 0.26506 0.26666 0.26810 0.27308 0.27856 0.28460 0.29534 0.30220 0.30538 0.31047 0.31080 0.31789 0.31804 0.32051 0.32634 0.33260 0.34025 0.34033 0.35065 0.35276 0.36496 0.36581 0.36745 0.38280 0.38893 0.38943 0.40451 0.40860 0.41238 0.41363 0.41872 0.42224 0.43339 0.43581 0.43756 0.44031 0.44214 0.45454 0.45749 0.46230 0.46281 0.47397 0.48354 0.48454 0.48940 0.49718 0.49816 0.50053 0.50396 0.50753 0.51246 0.51786 0.52408 0.53980 0.54111 0.54368 0.54485 0.55764 0.56691 0.56809 0.58088 0.58306 0.58333 0.58804 0.59381 0.59764 0.60083 0.60621 0.62129 0.62642 0.62668 0.63260 0.64284 0.64959 0.65590 0.67208 0.67374 0.67521 0.68083 0.68252 0.69403 0.69761 0.70222 0.71064 0.72371 0.74625 0.74811 0.75242 0.75829 0.76504 0.78114 0.78318 0.80105 0.80390 0.81232 0.81677 0.82182 0.82520 0.82702 0.84604 0.85751 0.85948 0.86160 0.87135 0.88711 0.89692 0.90966 0.91522 0.92551 0.92598 0.93629 0.95003 0.95439 0.96102 0.96603 0.98823 1.01566 1.02129 1.02255 1.02306 1.04631 1.05194 1.07366 1.08245 1.08381 1.09229 1.12040 1.13141 1.13656 1.14594 1.15403 1.15735 1.16299 1.17139 1.17683 1.18373 1.20228 1.21051 1.23099 1.23157 1.23857 1.23999 1.25279 1.26775 1.27392 1.27816 1.28200 1.29211 1.29729 1.30066 1.31363 1.32703 1.33053 1.34448 1.34578 1.34774 1.35157 1.37255 1.38610 1.39256 1.39265 1.39577 1.40289 1.41059 1.42913 1.42983 1.45243 1.45875 1.48084 1.49340 1.49549 1.50507 1.51465 1.51920 1.54405 1.57226 1.57993 1.58611 1.59025 1.62232 1.62626 1.63349 1.63426 1.65294 1.66102 1.70707 1.71098 1.72005 1.72211 1.75345 1.76825 1.77913 1.79908 1.80515 1.80863 1.82546 1.83477 1.83481 1.85848 1.87015 1.87144 1.87209 1.88350 1.88816 1.90489 1.92065 1.94109 1.94390 1.96361 1.96817 1.97346 1.99964 2.00515 2.04611 2.05924 2.07382 2.07851 2.09298 2.14274 2.14816 2.16585 2.16649 2.17897 2.19026 2.21035 2.22154 2.22408 2.24572 2.25987 2.30354 2.30413 2.31283 2.33616 2.36647 2.39079 2.40585 2.43166 2.43244 2.43960 2.44261 2.46454 2.47074 2.48618 2.49166 2.49958 2.51460 2.52540 2.54164 2.55385 2.57005 2.57308 2.57792 2.58039 2.60291 2.61215 2.62610 2.62731 2.63972 2.64630 2.65451 2.65989 2.66688 2.67997 2.68718 2.69244 2.69413 2.70618 2.72841 2.75155 2.75435 2.76432 2.76673 2.76974 2.77772 2.78724 2.78742 2.80536 2.81641 2.81765 2.83051 2.84275 2.84533 2.85376 2.87041 2.88055 2.88497 2.89236 2.90511 2.90554 2.91107 2.93113 2.94112 2.95194 2.95696 2.97150 2.97269 2.99254 3.00532 3.01121 3.01137 3.01190 3.06117 3.06475 3.07443 3.07594 3.09737 3.10103 3.12657 3.14482 3.15308 3.17105 3.17261 3.18609 3.19318 3.19869 3.23335 3.25400 3.25486 3.26006 3.27471 3.27925 3.29525 3.30503 3.30785 3.32077 3.33306 3.36095 3.36511 3.40351 3.41741 3.42186 3.43696 3.43969 3.44536 3.47114 3.48817 3.53221 3.53975 3.54480 3.57667 3.59420 3.61271 3.61666 3.63322 3.64064 3.64782 3.65796 3.66662 3.67589 3.67784 3.69348 3.70469 3.70747 3.72422 3.72482 3.73187 3.74855 3.75302 3.75627 3.80036 3.81624 3.83014 3.85736 3.88606 3.88965 3.95369 3.96037 3.98336 4.01381 4.02496 4.04479 4.05236 4.06592 4.07744 4.08100 4.09585 4.15992 4.17604 4.18845 4.19113 4.20126 4.21234 4.23460 4.23987 4.25291 4.27695 4.28233 4.31058 4.32004 4.32450 4.33693 4.35012 4.35265 4.36306 4.40702 4.42544 4.44819 4.48543 4.48937 4.51830 4.53723 4.57152 4.57328 4.60529 4.63235 4.63408 4.66398 4.68225 4.70648 4.70759 4.73177 4.74413 4.79220 4.80815 4.82080 4.84776 4.86290 4.89283 4.96637 5.00230 5.06468 5.07125 5.15596 5.26336 5.31035 5.46436 5.51174 5.54845 5.60281 5.67450 5.71452 5.76234 5.77826 5.83384 5.86653 6.13262 6.17756 6.23409 6.34003 6.58961 6.89702 6.93841 6.94937 6.98995 7.00752 7.01682 7.02281 7.05625 7.07491 7.07511 7.08309 7.09346 7.10862 7.13262 7.15870 7.17255 7.18161 7.18775 7.20596 7.21417 7.23870 7.24136 7.26066 7.29092 7.29355 7.34640 7.35843 7.36858 7.37894 7.37934 7.40211 7.42024 7.43467 7.46759 7.48613 7.48831 7.49926 7.50894 7.55302 7.55396 7.60001 7.66911 7.68541 7.69186 7.69540 7.72984 7.75339 7.79939 7.81405 7.85395 7.89192 7.89947 7.90620 7.97572 7.99856 8.04801 8.05704 8.08505 8.09084 8.15463 8.20997 8.22659 8.23719 8.24517 8.25690 8.25760 8.25765 8.26055 8.27422 8.27439 8.27525 8.29318 8.31567 8.34293 8.38094 8.44333 8.44804 8.47206 8.52586 8.57450 8.57828 8.60206 8.64190 9.13484 9.18270 9.25861 9.29909 9.39401 9.43226 9.50435 9.53808 9.54601 9.59761 9.67344 24.32971 24.74506 24.93368 25.04764 25.12243 25.31904 25.48782 25.51889 25.57212 25.58789 25.65537 25.70133 25.87125 26.33115 2-A. -0.5207 0.8537 4.0E-4 0.8537 0.5207 1.0E-4 1.0E-4 -4.0E-4 1.0 -0.0176 -0.0077 0.0252 -2.356 -1.028 3.384 -0.841 -0.367 1.208 -0.786 -0.343 1.129 1 C 13 -0.3712 0.9285 -0.0 0.9285 0.3712 2.0E-4 -2.0E-4 -0.0 1.0 -0.091 -0.0868 0.1778 -12.216 -11.644 23.86 -4.359 -4.155 8.514 -4.075 -3.884 7.959 2 C 13 1.0E-4 -1.0E-4 1.0 -0.1857 0.9826 1.0E-4 0.9826 0.1857 -1.0E-4 -0.0434 0.0163 0.0271 -5.824 2.19 3.635 -2.078 0.781 1.297 -1.943 0.73 1.212 3 C 13 0.9997 -0.0229 -0.0 0.0229 0.9997 -0.0 0.0 0.0 1.0 -0.1702 -0.168 0.3383 -22.845 -22.548 45.393 -8.152 -8.046 16.197 -7.62 -7.521 15.142 4 C 13 0.0 -0.0 1.0 0.1722 0.9851 0.0 0.9851 -0.1722 -0.0 -0.0483 0.018 0.0304 -6.485 2.412 4.073 -2.314 0.86 1.453 -2.163 0.804 1.359 5 C 13 0.3624 0.932 0.0 0.932 -0.3624 0.0 -0.0 -0.0 1.0 -0.0915 -0.0861 0.1776 -12.282 -11.556 23.838 -4.382 -4.124 8.506 -4.097 -3.855 7.951 6 C 13 0.5659 0.8244 0.0 0.8244 -0.5659 -0.0 0.0 -0.0 1.0 -0.0292 -0.0244 0.0536 -3.913 -3.278 7.191 -1.396 -1.17 2.566 -1.305 -1.093 2.399 7 C 13 -0.5659 0.8244 0.0 0.8244 0.5659 -0.0 0.0 0.0 1.0 -0.0292 -0.0244 0.0536 -3.913 -3.278 7.191 -1.396 -1.17 2.566 -1.305 -1.093 2.399 8 C 13 -0.3624 0.932 0.0 0.932 0.3624 0.0 -0.0 -0.0 1.0 -0.0915 -0.0861 0.1776 -12.282 -11.556 23.838 -4.382 -4.124 8.506 -4.097 -3.855 7.952 9 C 13 1.0E-4 0.0 1.0 -0.1722 0.9851 -0.0 0.9851 0.1722 -1.0E-4 -0.0483 0.018 0.0304 -6.485 2.412 4.073 -2.314 0.86 1.453 -2.163 0.804 1.359 10 C 13 0.9997 0.0229 -1.0E-4 -0.0229 0.9997 1.0E-4 1.0E-4 -0.0 1.0 -0.1702 -0.168 0.3383 -22.845 -22.548 45.393 -8.152 -8.046 16.197 -7.62 -7.521 15.142 11 C 13 2.0E-4 1.0E-4 1.0 0.1856 0.9826 -1.0E-4 0.9826 -0.1856 -1.0E-4 -0.0434 0.0163 0.0271 -5.824 2.19 3.635 -2.078 0.781 1.297 -1.943 0.73 1.212 12 C 13 0.3712 0.9286 -0.0 0.9286 -0.3712 2.0E-4 -2.0E-4 1.0E-4 1.0 -0.091 -0.0868 0.1778 -12.216 -11.643 23.859 -4.359 -4.155 8.514 -4.075 -3.884 7.959 13 C 13 0.5198 0.8543 -5.0E-4 0.8543 -0.5198 2.0E-4 1.0E-4 5.0E-4 1.0 -0.0176 -0.0077 0.0252 -2.356 -1.029 3.384 -0.841 -0.367 1.208 -0.786 -0.343 1.129 14 C 13 1.0 2.0E-4 3.0E-4 -3.0E-4 2.0E-4 1.0 -2.0E-4 1.0 -2.0E-4 -0.0084 -0.0028 0.0112 -4.497 -1.479 5.976 -1.605 -0.528 2.132 -1.5 -0.493 1.993 15 H 1 1.0 -0.0039 -0.0 0.0 -0.0 1.0 0.0039 1.0 0.0 -0.0185 -0.0028 0.0212 -9.865 -1.471 11.336 -3.52 -0.525 4.045 -3.291 -0.491 3.781 16 H 1 0.9988 0.0486 0.0 -0.0 0.0 1.0 -0.0486 0.9988 -0.0 -0.0086 -0.0028 0.0114 -4.578 -1.517 6.095 -1.634 -0.541 2.175 -1.527 -0.506 2.033 17 H 1 -0.2123 0.9772 0.0 -0.0 -0.0 1.0 0.9772 0.2123 0.0 -0.0052 -0.0024 0.0075 -2.755 -1.261 4.017 -0.983 -0.45 1.433 -0.919 -0.421 1.34 18 H 1 0.2123 0.9772 -0.0 0.0 0.0 1.0 0.9772 -0.2123 0.0 -0.0052 -0.0024 0.0075 -2.755 -1.261 4.017 -0.983 -0.45 1.433 -0.919 -0.421 1.34 19 H 1 0.9988 -0.0486 0.0 -0.0 -1.0E-4 1.0 0.0486 0.9988 1.0E-4 -0.0086 -0.0028 0.0114 -4.578 -1.517 6.095 -1.634 -0.541 2.175 -1.527 -0.506 2.033 20 H 1 1.0 0.0039 -1.0E-4 1.0E-4 0.0 1.0 -0.0039 1.0 -0.0 -0.0185 -0.0028 0.0212 -9.865 -1.471 11.336 -3.52 -0.525 4.045 -3.291 -0.491 3.781 21 H 1 2.0381 0.0000 -0.0001 2.0381 -39.9068 -53.2574 -81.5454 -0.0002 0.0003 0.0000 18.3297 4.9792 -23.3089 -0.0002 0.0003 0.0000 86.2196 0.0003 -0.0001 0.9914 0.0008 -0.0014 0.9982 0.0000 -0.0012 0.0013 -2371.4341 -576.7976 -90.3830 -0.0036 0.0074 -0.0010 0.0003 -0.0003 0.0001 -472.3633 -527.9155 -146.7139 0.0005 0.0009 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 ZGHIDA 2020-01-27T00:00:00.000 0 anthracene-H2+.c4.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-538.0919521 S2=0.765337 S2-1=0. S2A=0.750189 RMSD=4.335e-09 Dipole=-0.691244,-0.4063815,-0.0011914 Quadrupole=11.0783485,6.250834,-17.3291825,4.3365413,0.0810792,-0.0519292 PG=C01 [X(C14H8)] 0 1.5507401876 1.7345133127 -0.0041995254 0 1.0495387973 0.4563145516 -0.0019458271 0 -0.3865911508 0.4773692338 -0.0068074288 0 -1.112783812 -0.7336657109 -0.0058679593 0 -2.5213992695 -0.7672858487 -0.0103974896 0 -3.2380458639 -1.9870067175 -0.0093391359 0 -4.6295541162 -1.9868843623 -0.01390234 0 -5.3416767867 -0.7754981537 -0.0196581844 0 -4.6650280931 0.4404215987 -0.0208652012 0 -3.2507455878 0.4733998649 -0.016299274 0 -2.5362948877 1.6878567582 -0.0173596386 0 -1.1249593569 1.733402378 -0.012728748 0 -0.4449017461 2.9984918457 -0.0139063174 0 0.9157024632 2.8147943346 -0.0092798624 0 1.6098284248 -0.4726551402 0.0023179494 0 -0.564443226 -1.6721692839 -0.0014598095 0 -2.6922473327 -2.9257050237 -0.0048937724 0 -5.1686020662 -2.9283551162 -0.0130102485 0 -6.4264605037 -0.7886198737 -0.0231982208 0 -5.2197763054 1.3738586287 -0.0253414907 0 -3.0896377223 2.6234194864 -0.0218136447 0 -0.9841073458 3.9398549776 -0.0184688307