Gaussian 16 GINC-PALADIO ZGHIDA acridine-H.d.q1.m3 EM64L-G16RevB.01 29-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 47 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C13H8N)] C1[X(C13H8N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 1 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H.d.q1.m3.gjf-173111/Gau-6556.inp" -scrdir="/temporal/zghida/acridine-H.d.q1.m3.gjf-173111/" chk=acridine-H.d.q1.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H.d.q1.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 18 9 10 11 19 12 13 20 21 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 21 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 752.2558256348 22 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01689 0.01696 0.01744 0.01786 0.01820 0.01934 0.01961 0.01991 0.01998 0.02005 0.02100 0.02113 0.02116 0.02146 0.02183 0.02225 0.02318 0.02344 0.12415 0.15978 0.16000 0.16000 0.16000 0.16005 0.16018 0.16035 0.21850 0.22061 0.22363 0.22852 0.23385 0.24429 0.24559 0.24844 0.25881 0.32011 0.33594 0.33626 0.33630 0.33645 0.33682 0.33684 0.33741 0.34045 0.36212 0.38731 0.38757 0.39918 0.40358 0.41154 0.42155 0.42387 0.44903 0.45781 0.49023 0.50004 0.50418 0.51388 0.51888 -2.89839503e-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 2.62682 2.65792 2.05013 2.68442 2.04959 2.73114 2.54446 2.68404 2.74795 2.54025 2.63730 2.04947 2.66562 2.05149 2.60351 2.05150 2.63640 2.65135 2.65677 2.05259 2.67091 2.63342 2.05223 2.05016 2.10403 2.09099 2.08817 2.09886 2.12569 2.05864 2.07889 2.05817 2.14613 2.07804 2.06937 2.13577 2.11287 2.05442 2.11589 2.10712 2.09165 2.08442 2.04417 2.11061 2.12841 2.20262 2.02155 2.06520 2.19644 2.08333 2.09465 2.10521 2.06051 2.07835 2.14433 2.10066 2.08466 2.09787 2.10558 2.08948 2.08812 2.07544 -0.00000 3.14159 3.14159 -0.00001 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14156 -3.14159 0.00004 3.14159 0.00001 -0.00005 3.14156 -3.14157 0.00007 0.00003 -3.14156 -3.14158 0.00001 -0.00004 3.14157 3.14157 -0.00000 3.14157 -0.00004 -0.00000 3.14158 -3.14159 -0.00001 -0.00002 3.14159 3.14158 0.00001 0.00001 3.14158 0.00002 3.14159 0.00002 3.14158 -3.14155 0.00001 0.00000 3.14158 -3.14156 0.00002 -0.00001 -3.14159 -3.14159 0.00002 0.00001 -3.14159 3.14159 -0.00001 -0.00001 0.00004 0.00000 -0.00009 0.00001 -0.00006 -0.00001 -0.00007 0.00007 -0.00012 -0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00004 -0.00013 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00005 -0.00010 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00002 -0.00009 0.00001 -0.00002 0.00013 -0.00009 0.00018 0.00006 -0.00001 0.00001 -0.00011 0.00001 0.00003 0.00004 0.00014 -0.00008 -0.00003 0.00002 0.00003 0.00005 -0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00007 -0.00010 0.00003 -0.00001 0.00014 -0.00013 -0.00007 0.00015 -0.00008 0.00009 0.00004 -0.00013 -0.00001 -0.00008 0.00009 0.00007 0.00007 -0.00014 -0.00009 0.00001 -0.00008 0.00007 0.00013 -0.00001 -0.00012 0.00003 -0.00004 0.00001 0.00005 0.00006 -0.00011 -0.00006 0.00008 -0.00003 0.00012 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00010 -0.00000 -0.00016 0.00003 -0.00012 -0.00011 -0.00010 0.00010 -0.00031 -0.00001 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00024 -0.00004 0.00002 -0.00003 -0.00004 0.00003 -0.00002 0.00003 -0.00005 0.00002 -0.00012 -0.00015 0.00027 0.00015 -0.00016 0.00001 0.00006 -0.00011 0.00004 -0.00009 0.00024 -0.00015 -0.00001 -0.00001 0.00002 0.00021 -0.00001 -0.00021 -0.00029 0.00012 0.00005 -0.00017 -0.00014 0.00022 -0.00007 0.00009 -0.00001 -0.00009 -0.00005 -0.00006 0.00010 -0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00006 0.00002 -0.00005 -0.00001 -0.00003 0.00006 0.00004 -0.00004 -0.00011 -0.00003 -0.00004 0.00002 0.00000 0.00004 0.00003 -0.00000 -0.00002 0.00004 0.00009 -0.00002 0.00000 -0.00000 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00003 0.00002 -0.00005 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00002 -0.00024 0.00003 -0.00014 0.00002 -0.00019 0.00028 -0.00025 -0.00002 0.00005 -0.00011 0.00000 0.00007 0.00004 0.00011 -0.00032 -0.00006 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00011 0.00008 -0.00005 -0.00024 0.00030 0.00014 -0.00002 -0.00012 -0.00001 0.00005 -0.00004 -0.00000 0.00028 -0.00028 -0.00003 -0.00009 0.00011 0.00029 0.00006 -0.00035 -0.00038 0.00013 -0.00003 -0.00011 -0.00001 0.00020 -0.00019 0.00012 -0.00004 -0.00008 0.00000 0.00001 -0.00001 -0.00007 0.00007 0.00000 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00005 -0.00001 -0.00002 0.00005 0.00004 -0.00003 -0.00009 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00003 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 2.62682 2.65798 2.05015 2.68418 2.04963 2.73100 2.54448 2.68385 2.74823 2.54000 2.63728 2.04953 2.66551 2.05149 2.60358 2.05154 2.63651 2.65103 2.65671 2.05264 2.67091 2.63342 2.05226 2.05015 2.10406 2.09088 2.08825 2.09880 2.12545 2.05893 2.07903 2.05815 2.14601 2.07803 2.06942 2.13574 2.11287 2.05470 2.11562 2.10710 2.09156 2.08453 2.04446 2.11067 2.12806 2.20224 2.02168 2.06517 2.19633 2.08332 2.09485 2.10501 2.06063 2.07831 2.14425 2.10066 2.08466 2.09786 2.10551 2.08955 2.08812 2.07550 0.00000 3.14159 -3.14159 -0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 3.14158 -3.14158 -0.00001 3.14158 -0.00001 0.00001 -3.14159 3.14159 -0.00002 0.00000 3.14159 -3.14157 0.00002 0.00000 -3.14159 3.14158 -0.00002 -3.14158 0.00003 -0.00001 3.14159 3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00001 -0.00000 -3.14158 -0.00000 3.14159 -0.00000 -3.14158 3.14159 0.00001 0.00001 -3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 -0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000027 0.000496 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.448379e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 18 9 10 11 19 12 13 20 21 1.3901 1.4065 1.0849 1.4205 1.0846 1.4453 1.3465 1.4203 1.4542 1.3442 1.3956 1.0845 1.4106 1.0856 1.3777 1.0856 1.3951 1.403 1.4059 1.0862 1.4134 1.3935 1.086 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.552 119.8049 119.6431 120.2557 121.7932 117.9511 119.1117 117.9243 122.964 119.063 118.5663 122.3707 121.0584 117.7098 121.2318 120.7292 119.8427 119.4282 117.1223 120.9288 121.9489 126.2008 115.8264 118.327 125.8466 119.3661 120.0145 120.6194 118.0583 119.0807 122.861 120.3589 119.442 120.1991 120.641 119.7185 119.6405 118.9138 -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 = -0.0001|-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 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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 -0.0001 179.9997 -180.0002 -0.0003 0.0 180.0 180.0 0.0 -0.0001 180.0021 -179.9999 0.0022 179.9996 0.0004 -0.0027 -180.0018 180.0015 0.0038 0.0018 180.0017 -179.9992 0.0007 -0.0022 -180.001 179.9989 0.0 -180.0014 -0.0024 0.0 179.9995 180.0 -0.0004 -0.0012 180.0 -180.0007 0.0004 0.0007 -180.0005 0.001 179.9997 0.0011 -180.0006 180.0024 0.0007 0.0001 -180.0007 180.0018 0.0009 -0.0006 -179.9998 -179.9997 0.001 0.0004 180.0004 -180.0003 -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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 1.399139 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 2.473263 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 3.714540 2.432177 1.364663 0.000000 1.100009 2.148801 3.438446 5.856898 7.091047 8.282251 8.492819 7.565830 6.151660 5.318656 3.919540 3.402626 2.177897 0.000000 2.151121 1.100477 2.179013 4.089942 5.054266 6.366797 6.904923 6.294062 4.887168 4.617852 3.450361 3.909163 3.430723 2.500135 0.000000 6.366960 5.054379 4.090050 2.179105 1.100457 2.151054 3.430697 3.909224 3.450530 4.618002 4.887353 6.294227 6.905158 7.187887 4.919486 0.000000 8.282146 7.090866 5.856757 3.438325 2.148625 1.099996 2.178109 3.402773 3.919669 5.318737 6.151709 7.565841 8.492856 9.231373 7.187572 2.499822 0.000000 8.492876 7.565875 6.151723 3.919607 3.402539 2.177763 1.099994 2.148935 3.438530 4.618786 5.856986 7.091040 8.282334 9.558332 8.004824 4.320147 2.478192 0.000000 4.865544 4.625740 3.441573 3.441443 4.625600 4.865269 4.065544 2.706699 2.164834 1.100955 2.165159 2.707114 4.066000 5.943161 5.580640 5.580560 5.942904 4.785977 0.000000 3.430716 3.909167 3.450463 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.694745 2.178994 1.100482 2.151193 4.320388 5.009535 7.021068 8.004713 7.187653 2.459696 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 4.618690 3.438455 2.148865 1.100014 2.478182 4.320364 8.005078 9.558336 9.231601 4.786297 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.807175 2.443031 3.741978 4.219151 4.618725 2.694930 2.695002 4.618517 5.318679 3.908131 4.617901 5.318853 0.000000 C13H8N(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.6139,-.7448,.0035;2.4286,-1.421,.0015;1.1819,-.7148,-.0006;-1.253,-.6831,-.0022;-2.5177,-1.3567,-.003;-3.685,-.6499,.0019;-3.6664,.7758,.0044;-2.481,1.4519,.0018;-1.2344,.7456,-.0018;-.008,1.4189,-.0028;1.2006,.7139,-.0021;2.4651,1.3875,-.0013;3.6325,.6808,.0012;4.573,-1.2835,.0058;2.4006,-2.5211,.0036;-2.5184,-2.4571,-.0044;-4.6576,-1.1637,.0038;-4.6256,1.3143,.0067;.0061,2.5197,-.0025;2.4656,2.488,-.003;4.6053,1.1944,.0028;-.0446,-1.3881,-.0023; 2.2343958 0.4559631 0.3786869 -14.52637 -10.40982 -10.40449 -10.40384 -10.39780 -10.38388 -10.37745 -10.37707 -10.37667 -10.37658 -10.37540 -10.37110 -10.36791 -10.36715 -1.10683 -1.03389 -1.01571 -0.97768 -0.92974 -0.91988 -0.90003 -0.83197 -0.79838 -0.77118 -0.75920 -0.71765 -0.69775 -0.66901 -0.64026 -0.63499 -0.62324 -0.59973 -0.59176 -0.58917 -0.58088 -0.55515 -0.54908 -0.54068 -0.51927 -0.51699 -0.49927 -0.48220 -0.45197 -0.43797 -0.41649 -0.41077 -0.39348 -0.25730 -0.18553 -0.17298 -0.14878 -0.11312 -0.05049 -0.03953 -0.03199 -0.02063 0.00982 0.01970 0.02439 0.03278 0.03730 0.04116 0.05764 0.07274 0.09708 0.11372 0.13847 0.14164 0.15381 0.16101 0.18324 0.19030 0.26105 0.27994 0.28797 0.31784 0.33133 0.33374 0.34914 0.35741 0.37467 0.37774 0.38476 0.38785 0.40054 0.41212 0.41659 0.42307 0.43195 0.43669 0.44758 0.45115 0.45462 0.46084 0.46476 0.46739 0.48917 0.48922 0.49431 0.52169 0.54715 0.56162 0.56604 0.60449 0.63252 0.65049 0.65810 0.66221 0.66464 0.66658 0.67363 0.69706 0.71204 0.72593 0.73962 0.74773 0.75780 0.76428 0.78903 0.80510 0.83070 0.85639 0.87842 0.88949 0.91384 0.92923 0.95720 0.98548 0.99394 1.04556 1.04730 1.05465 1.06270 1.08354 1.08597 1.15381 1.15801 1.17354 1.18592 1.19286 1.19679 1.23113 1.23863 1.24118 1.24645 1.26514 1.29576 1.31194 1.33454 1.39712 1.46209 1.51272 1.53853 1.56690 1.58988 1.60005 1.62554 1.63465 1.63646 1.65211 1.65374 1.68156 1.70046 1.71273 1.71531 1.73022 1.73902 1.75576 1.77047 1.78126 1.79081 1.83388 1.84316 1.84746 1.86094 1.92509 1.93458 1.93654 1.96246 2.01333 2.05132 2.05652 2.07015 2.08102 2.10846 2.11406 2.12642 2.15605 2.17774 2.18562 2.20975 2.21574 2.22288 2.26214 2.26626 2.27316 2.28154 2.30412 2.33466 2.34692 2.35003 2.36230 2.39539 2.39613 2.41388 2.42207 2.43707 2.45466 2.47114 2.50331 2.52046 2.52833 2.53555 2.56880 2.57646 2.58972 2.63667 2.68460 2.72224 2.77464 2.83524 2.90369 2.90984 2.95092 2.99303 3.02508 3.05248 3.06914 3.09898 3.11480 3.18703 3.18803 3.29146 3.40096 3.57876 3.66523 3.89369 3.92501 3.95443 3.96143 3.98084 3.98993 4.05873 4.15670 4.21149 4.24119 4.29059 4.35996 4.57431 4.71739 -14.52012 -10.41015 -10.40566 -10.39504 -10.38626 -10.38381 -10.37701 -10.37610 -10.37558 -10.37478 -10.37365 -10.36869 -10.36727 -10.36670 -1.09842 -1.02674 -1.00526 -0.97186 -0.91947 -0.91720 -0.88678 -0.82648 -0.79431 -0.76685 -0.74720 -0.71195 -0.69300 -0.66363 -0.63584 -0.63025 -0.61936 -0.59698 -0.58890 -0.57864 -0.57759 -0.54698 -0.54155 -0.53013 -0.51663 -0.51387 -0.47454 -0.46879 -0.42404 -0.41755 -0.41163 -0.33258 -0.25972 -0.23423 -0.18232 -0.15419 -0.13016 -0.10169 -0.04939 -0.03639 -0.02939 -0.00812 0.01185 0.02286 0.02648 0.04032 0.04242 0.04399 0.06162 0.07542 0.10296 0.11966 0.14245 0.14576 0.16002 0.16637 0.18831 0.19549 0.26850 0.28829 0.29214 0.32590 0.33714 0.33940 0.35847 0.36377 0.37646 0.38377 0.39282 0.39635 0.40648 0.41766 0.42465 0.43050 0.44257 0.44272 0.45180 0.45619 0.45835 0.46441 0.46845 0.47479 0.49494 0.49665 0.51901 0.52482 0.56229 0.56825 0.57314 0.61297 0.63599 0.65283 0.66095 0.66458 0.66699 0.66862 0.67647 0.70099 0.71481 0.72760 0.74244 0.75948 0.76171 0.77093 0.79361 0.81104 0.83659 0.86023 0.88159 0.89293 0.91795 0.93326 0.96465 0.98902 0.99527 1.05010 1.05037 1.06098 1.06780 1.08970 1.09101 1.15984 1.16185 1.18033 1.19517 1.19973 1.20615 1.23654 1.24487 1.24772 1.24978 1.28395 1.29853 1.33047 1.33745 1.40114 1.46530 1.51739 1.54547 1.57151 1.59854 1.61081 1.63840 1.64431 1.64478 1.65920 1.66952 1.68829 1.70822 1.71879 1.72546 1.73511 1.74317 1.76258 1.77580 1.78636 1.79866 1.83724 1.84745 1.86061 1.86946 1.92663 1.93812 1.95272 1.97071 2.02485 2.05710 2.07084 2.07310 2.08825 2.11883 2.12094 2.13658 2.16358 2.18429 2.19177 2.21431 2.21750 2.22656 2.26688 2.26991 2.27827 2.28629 2.30627 2.33951 2.35136 2.35803 2.36855 2.39803 2.40264 2.41799 2.42529 2.44463 2.46007 2.47329 2.51049 2.52688 2.53386 2.54008 2.57172 2.58109 2.59319 2.64005 2.69020 2.73306 2.77979 2.84194 2.90669 2.91368 2.95379 2.99922 3.02791 3.05278 3.07182 3.10190 3.11651 3.18921 3.19266 3.29259 3.40365 3.58485 3.66659 3.90470 3.93794 3.95940 3.96923 3.98429 3.99224 4.06661 4.16553 4.22268 4.24200 4.29428 4.36327 4.57988 4.72123 3-A. -0.0196 1.3060 0.0069 1.3061 -16.7823 -61.5086 -79.5764 2.0524 0.0013 -0.0111 35.8401 -8.8861 -26.9540 2.0524 0.0013 -0.0111 -9.6882 3.7759 -0.0040 7.4710 -10.4685 0.2602 0.1423 -1.3050 0.0034 -0.0753 -1880.1748 -597.2166 -79.2246 8.8584 -0.1292 24.5646 -0.0840 0.0051 0.0007 -471.3023 -545.0405 -133.3522 -0.0059 0.0523 0.9781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6433,1.6545,-.0017;.9229,.4657,-.0008;-.4975,.4895,-.0062;-2.4921,-.6902,-.01;-3.1706,-1.938,-.0088;-4.5648,-1.9994,-.0139;-5.3383,-.8198,-.0203;-4.6572,.3778,-.0213;-3.2713,.5376,-.0166;-2.5852,1.7614,-.0177;-1.1793,1.7638,-.0125;-.4144,2.9522,-.0132;.9779,2.8937,-.0078;2.7278,1.6278,.0024;1.4151,-.5007,.0039;-2.568,-2.8397,-.0039;-5.0631,-2.9639,-.0128;-6.423,-.8638,-.0242;-3.14,2.6953,-.0225;-.9207,3.913,-.0179;1.5536,3.8133,-.0084;-1.1478,-.6895,-.005; 0.000000 1.390055 0.000000 2.437220 1.420536 0.000000 4.753829 3.605285 2.317366 0.000000 6.006614 4.747024 3.610853 1.420334 0.000000 7.203600 6.015964 4.768456 2.451600 1.395599 0.000000 7.407045 6.391763 5.014755 2.849150 2.439117 1.410585 0.000000 6.428549 5.580798 4.161267 2.414235 2.751926 2.379034 1.377717 0.000000 5.039883 4.194775 2.774239 1.454153 2.477603 2.847726 2.472832 1.395122 0.000000 4.229885 3.739784 2.444750 2.453417 3.745455 4.250032 3.773841 2.491475 1.403034 0.000000 2.824744 2.470697 1.445254 2.783012 4.203324 5.061907 4.896053 3.743845 2.424806 1.405904 0.000000 2.432720 2.823334 2.464162 4.193347 5.613462 6.461036 6.202642 4.962778 3.740643 2.476008 1.413385 0.000000 1.406511 2.428619 2.820808 4.988505 6.368301 7.393548 7.326952 6.171253 4.858700 3.738738 2.435275 1.393543 0.000000 1.084884 2.146712 3.420278 5.711456 6.892489 8.144927 8.429292 7.490097 6.097375 5.314769 3.909551 3.409944 2.159782 0.000000 2.167310 1.084597 2.153739 3.911814 4.805683 6.164910 6.760956 6.135596 4.800066 4.595729 3.443749 3.907736 3.422491 2.500797 0.000000 6.158958 4.807480 3.920532 2.150840 1.084534 2.166447 3.428502 3.836328 3.449719 4.601180 4.808339 6.179366 6.741310 6.928527 4.619093 0.000000 8.142804 6.898848 5.724592 3.432179 2.152690 1.085600 2.161727 3.366302 3.933315 5.335607 6.118355 7.524044 8.414589 9.043368 6.930703 2.498189 0.000000 8.450240 7.465215 6.078103 3.934745 3.425213 2.177710 1.085605 2.158595 3.449216 4.649735 5.865126 7.117951 8.300123 9.483972 7.846541 4.331901 2.501988 0.000000 4.895213 4.634454 3.442189 3.446920 4.633363 4.906133 4.145834 2.769919 2.161694 1.086185 2.170700 2.737708 4.122712 5.964156 5.564538 5.564455 5.977007 4.841978 0.000000 3.416841 3.909297 3.449555 4.863976 6.268613 6.945187 6.474066 5.143781 4.113191 2.720229 2.164715 1.085991 2.154951 4.305114 4.993725 6.950680 8.028110 7.286429 2.531397 0.000000 2.160600 3.406454 3.905675 6.053813 7.442767 8.439332 8.304398 7.097639 5.831772 4.619528 3.416062 2.148106 1.084898 2.480916 4.316229 7.826195 9.471568 9.246658 4.824930 2.476351 0.000000 3.644820 2.371151 1.346468 1.344241 2.377028 3.659474 4.192467 3.668098 2.452479 2.841346 2.453448 3.714856 4.166300 4.515615 2.569923 2.576864 4.527932 5.278033 3.927518 4.608057 5.250952 0.000000 C13H8N(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.5582,-.7951,0;2.3243,-1.4352,0;1.1239,-.6755,0;-1.1932,-.6444,0;-2.4221,-1.3566,0;-3.6445,-.6833,0;-3.6908,.7266,0;-2.4859,1.3946,0;-1.2194,.8095,0;.0035,1.4974,0;1.2051,.7675,0;2.4769,1.384,0;3.6352,.6093,0;4.4703,-1.3825,0;2.2415,-2.5166,0;-2.377,-2.4402,.0001;-4.572,-1.2474,0;-4.6399,1.2537,-.0001;.0159,2.5835,0;2.5447,2.4679,0;4.6054,1.0947,0;-.0451,-1.3436,0; 2.2343928 0.4655853 0.3852996 2.0239 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 H H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 -0.00399 0.01844 -0.01443 0.00241 0.01297 0.03408 0.01616 0.42994 0.00439 0.03355 -0.00521 0.01186 0.00519 -0.00019 -0.00275 -0.00173 0.00316 0.01049 -0.00270 -0.00195 -0.00133 0.03941 -2.24331 10.36634 -8.11310 1.35487 7.28927 19.15884 9.08504 241.66855 2.46629 18.85894 -2.92802 6.66737 2.91587 -0.42650 -6.15277 -3.86047 7.07021 23.44306 -6.03587 -4.36513 -2.97473 6.36715 -0.80047 3.69897 -2.89496 0.48345 2.60099 6.83635 3.24177 86.23335 0.88003 6.72934 -1.04479 2.37908 1.04045 -0.15218 -2.19546 -1.37751 2.52283 8.36507 -2.15375 -1.55759 -1.06146 2.27196 -0.74829 3.45784 -2.70624 0.45194 2.43144 6.39070 3.03044 80.61195 0.82267 6.29067 -0.97668 2.22399 0.97263 -0.14226 -2.05234 -1.28771 2.35837 7.81976 -2.01335 -1.45605 -0.99226 2.12385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002634 -0.091127 0.051788 0.014198 -0.090259 -0.049568 -0.000201 -0.584805 0.057927 -0.068722 0.020638 -0.065023 -0.040017 0.006147 -0.008219 -0.009958 0.010952 0.031478 0.003829 -0.004908 0.009203 -0.326518 -0.005761 -0.095289 0.030342 0.093570 -0.080905 0.051347 -0.001493 0.817402 0.043811 -0.107265 0.004215 -0.072611 -0.044765 -0.002944 0.012382 0.016155 -0.002051 -0.015837 0.008230 0.009395 -0.006260 -0.249116 0.008395 0.186416 -0.082129 -0.107767 0.171164 -0.001779 0.001694 -0.232597 -0.101739 0.175987 -0.024853 0.137634 0.084782 -0.003203 -0.004163 -0.006197 -0.008901 -0.015641 -0.012059 -0.004486 -0.002942 0.575634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002943 0.000594 0.004131 -0.011058 -0.002275 0.010587 0.063440 0.010755 -0.072642 -0.002496 -0.000609 -0.002458 -0.002006 -0.001014 -0.000122 -0.000884 0.007316 0.001409 0.006135 -0.001211 0.003999 -0.036565 -0.000055 -0.000614 0.000154 0.000064 0.000552 0.000235 0.000053 0.001059 -0.000371 -0.000028 0.000035 -0.000145 -0.000252 0.000018 -0.000014 0.000016 -0.000047 -0.000105 -0.000042 -0.000005 0.000021 -0.001068 -0.000019 0.000392 -0.000083 0.000074 -0.000597 0.000146 -0.000131 0.000810 0.000238 0.000047 0.000101 0.000338 0.000133 -0.000002 -0.000025 0.000046 -0.000012 -0.000007 -0.000014 -0.000028 0.000016 -0.001719 -0.5153 0.857 -8.0E-4 0.857 0.5152 0.0061 -0.0057 -0.0025 1.0 -0.0075 -9.0E-4 0.0084 -1.011 -0.116 1.127 -0.361 -0.041 0.402 -0.337 -0.039 0.376 1 C 13 -0.1389 0.9903 -0.0017 0.9903 0.1389 0.002 -0.0022 0.0014 1.0 -0.0954 -0.091 0.1864 -12.798 -12.217 25.016 -4.567 -4.359 8.926 -4.269 -4.075 8.344 2 C 13 -0.0012 8.0E-4 1.0 -0.1828 0.9831 -0.001 0.9831 0.1828 0.001 -0.0821 0.0296 0.0526 -11.021 3.968 7.052 -3.933 1.416 2.517 -3.676 1.324 2.352 3 C 13 -6.0E-4 -4.0E-4 1.0 0.9908 0.1355 6.0E-4 -0.1355 0.9908 3.0E-4 -0.1078 0.0127 0.0951 -14.461 1.702 12.759 -5.16 0.607 4.553 -4.824 0.568 4.256 4 C 13 0.9745 0.2243 -0.0015 -0.2243 0.9745 0.0028 0.0021 -0.0024 1.0 -0.0908 -0.0804 0.1712 -12.182 -10.787 22.969 -4.347 -3.849 8.196 -4.064 -3.598 7.662 5 C 13 0.9946 -0.1032 -0.0045 0.0041 -0.0036 1.0 0.1032 0.9947 0.0031 -0.0507 -0.0018 0.0524 -6.799 -0.239 7.038 -2.426 -0.085 2.511 -2.268 -0.08 2.348 6 C 13 -0.7035 0.7107 0.002 0.002 -8.0E-4 1.0 0.7107 0.7035 -9.0E-4 -0.0643 0.0017 0.0626 -8.627 0.227 8.4 -3.078 0.081 2.997 -2.878 0.076 2.802 7 C 13 1.0 -0.0077 -0.003 0.003 -8.0E-4 1.0 0.0077 1.0 8.0E-4 -0.5849 -0.2326 0.8175 -78.487 -31.212 109.699 -28.006 -11.137 39.143 -26.18 -10.411 36.592 8 C 13 0.002 -6.0E-4 1.0 0.672 0.7405 -9.0E-4 0.7405 -0.672 -0.0019 -0.1017 -0.0221 0.1239 -13.652 -2.968 16.62 -4.872 -1.059 5.93 -4.554 -0.99 5.544 9 C 13 0.0643 0.9979 -2.0E-4 0.9979 -0.0643 1.0E-4 -1.0E-4 2.0E-4 1.0 -0.1074 -0.0686 0.176 -14.416 -9.2 23.616 -5.144 -3.283 8.427 -4.808 -3.069 7.877 10 C 13 -8.0E-4 -0.0035 1.0 0.037 0.9993 0.0035 0.9993 -0.037 7.0E-4 -0.0249 0.0042 0.0207 -3.335 0.563 2.772 -1.19 0.201 0.989 -1.112 0.188 0.925 11 C 13 0.2834 0.959 -0.0013 0.959 -0.2834 0.0012 -7.0E-4 0.0016 1.0 -0.0733 -0.0643 0.1376 -9.841 -8.628 18.469 -3.512 -3.079 6.59 -3.283 -2.878 6.161 12 C 13 0.3436 0.9391 -3.0E-4 0.9391 -0.3436 0.0023 -0.002 0.0011 1.0 -0.0455 -0.0393 0.0848 -6.105 -5.272 11.377 -2.179 -1.881 4.06 -2.037 -1.758 3.795 13 C 13 -0.0016 0.0034 1.0 0.1096 0.994 -0.0033 0.994 -0.1095 0.0019 -0.0032 -0.0031 0.0063 -1.709 -1.63 3.339 -0.61 -0.582 1.192 -0.57 -0.544 1.114 14 H 1 1.0 0.0059 0.0034 -0.0034 0.0015 1.0 -0.0059 1.0 -0.0015 -0.0082 -0.0042 0.0124 -4.386 -2.221 6.607 -1.565 -0.793 2.358 -1.463 -0.741 2.204 15 H 1 0.9994 0.0338 -0.0047 0.0047 -0.0019 1.0 -0.0338 0.9994 0.002 -0.01 -0.0062 0.0162 -5.329 -3.307 8.635 -1.901 -1.18 3.081 -1.778 -1.103 2.88 16 H 1 0.0029 -0.0014 1.0 -0.4097 0.9122 0.0025 0.9122 0.4097 -0.0021 -0.0089 -0.0053 0.0142 -4.749 -2.847 7.597 -1.695 -1.016 2.711 -1.584 -0.95 2.534 17 H 1 -0.0297 0.9995 0.0143 0.0027 -0.0142 0.9999 0.9996 0.0297 -0.0022 -0.0159 -0.0156 0.0315 -8.472 -8.346 16.818 -3.023 -2.978 6.001 -2.826 -2.784 5.61 18 H 1 0.0027 -1.0E-4 1.0 0.8178 -0.5755 -0.0022 0.5755 0.8178 -0.0014 -0.0121 -5.0E-4 0.0125 -6.434 -0.26 6.695 -2.296 -0.093 2.389 -2.146 -0.087 2.233 19 H 1 0.9964 0.0838 0.0141 -0.0142 8.0E-4 0.9999 -0.0838 0.9965 -0.002 -0.005 -0.0045 0.0095 -2.673 -2.394 5.067 -0.954 -0.854 1.808 -0.892 -0.798 1.69 20 H 1 -0.2364 0.9717 -0.0026 -0.0024 0.002 1.0 0.9717 0.2364 0.0019 -0.0072 -0.0029 0.0102 -3.859 -1.57 5.429 -1.377 -0.56 1.937 -1.287 -0.524 1.811 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 1 1 1 1 1 1 1 1 7 0.011148031 0.027260348 -0.000138384 -0.011612850 -0.037186435 0.000207626 -0.028999898 -0.028377624 -0.000224358 0.038430429 0.004680310 -0.000047384 0.040107303 -0.005823474 0.000359528 -0.027188420 0.003613903 -0.000090825 -0.026078953 -0.011130629 -0.000098631 0.034172548 -0.012913805 0.000015406 -0.026650171 0.019437611 0.000018394 -0.004552347 0.011198242 0.000038501 0.010878536 0.015943482 0.000037162 -0.031806710 0.001700239 -0.000237211 0.031306472 0.000139264 0.000299237 -0.010107284 -0.002116892 -0.000037731 -0.005833474 0.008087172 -0.000116447 -0.004349893 0.009101470 -0.000058346 0.005500269 0.008349299 -0.000054802 0.008246825 0.000428992 0.000070421 0.004423904 -0.008642051 0.000005058 0.005929883 -0.007184638 0.000073894 -0.006364123 -0.007809996 -0.000060250 -0.006600079 0.011245211 0.000039143 0.040107303 0.014870077 2.0217 2.0218 2.0219 12 -554.626281261 2.0220 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 H H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 -0.00381 0.01988 -0.01165 0.01239 0.01591 0.03596 0.01172 0.36678 -0.00180 0.03971 -0.00705 0.01410 0.00433 -0.00023 -0.00292 -0.00251 0.00368 0.00968 -0.00277 -0.00219 -0.00123 0.02788 -2.13878 11.17226 -6.55038 6.96273 8.94484 20.21262 6.58746 206.16373 -1.01322 22.31952 -3.96123 7.92360 2.43132 -0.50443 -6.53265 -5.60844 8.22846 21.62452 -6.18701 -4.89063 -2.74801 4.50349 -0.76317 3.98654 -2.33734 2.48448 3.19174 7.21237 2.35057 73.56434 -0.36154 7.96416 -1.41346 2.82734 0.86755 -0.17999 -2.33101 -2.00123 2.93612 7.71617 -2.20768 -1.74510 -0.98056 1.60696 -0.71342 3.72666 -2.18497 2.32252 2.98368 6.74221 2.19734 68.76882 -0.33797 7.44499 -1.32132 2.64303 0.81100 -0.16826 -2.17906 -1.87077 2.74472 7.21316 -2.06376 -1.63134 -0.91664 1.50220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002867 -0.097729 0.046463 0.006944 -0.105692 -0.049823 0.000939 -0.607751 0.076356 -0.071025 0.026942 -0.073196 -0.036350 0.006412 -0.009362 -0.012357 0.011092 0.031336 0.001136 -0.006491 0.009303 -0.258920 -0.006240 -0.102103 0.026637 0.097446 -0.095404 0.045719 -0.001723 0.853703 0.036362 -0.114608 0.009430 -0.079688 -0.040286 -0.003212 0.013419 0.018616 -0.002061 -0.015845 0.010073 0.010645 -0.006451 -0.188040 0.009107 0.199832 -0.073100 -0.104389 0.201096 0.004104 0.000784 -0.245952 -0.112719 0.185632 -0.036372 0.152884 0.076636 -0.003200 -0.004057 -0.006259 -0.009031 -0.015491 -0.011209 -0.004154 -0.002851 0.446961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002664 0.000495 0.003575 -0.013164 -0.002356 0.007651 0.059354 -0.049786 -0.062648 0.002421 -0.001051 -0.002409 -0.001990 -0.001398 0.001242 -0.002500 0.008321 0.001554 0.006476 -0.000081 0.003155 -0.036072 -0.000000 0.000004 -0.000003 0.000000 -0.000005 -0.000000 -0.000000 -0.000010 0.000005 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 -0.000000 0.000014 -0.000000 -0.000007 0.000000 -0.000001 0.000007 -0.000003 0.000001 -0.000015 -0.000003 0.000001 -0.000001 -0.000005 -0.000001 -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000030 PT5882S 2020-01-29T18:54:10.000 -14.51732 -10.40308 -10.39974 -10.39803 -10.39798 -10.38248 -10.37747 -10.37717 -10.37639 -10.37611 -10.37556 -10.36921 -10.36787 -10.36495 -1.12564 -1.03396 -1.02002 -0.97765 -0.93132 -0.92018 -0.89607 -0.83584 -0.80251 -0.77344 -0.75628 -0.72234 -0.70164 -0.66991 -0.64526 -0.63854 -0.62062 -0.60201 -0.59487 -0.59230 -0.58500 -0.55776 -0.55143 -0.53981 -0.52521 -0.51732 -0.50615 -0.48067 -0.45099 -0.43682 -0.41521 -0.40365 -0.38822 -0.25870 -0.18570 -0.17218 -0.14351 -0.11473 -0.04314 -0.03139 -0.02522 -0.02119 0.01317 0.02211 0.02794 0.03619 0.04051 0.04617 0.07105 0.07804 0.10412 0.11890 0.13223 0.14912 0.15672 0.16309 0.18231 0.19432 0.25461 0.28632 0.29949 0.32149 0.33342 0.33394 0.34257 0.35867 0.36929 0.37896 0.38429 0.38847 0.40329 0.41667 0.42021 0.42427 0.43373 0.43788 0.44576 0.45178 0.45570 0.45710 0.46334 0.46620 0.48793 0.49053 0.50480 0.52239 0.55569 0.56291 0.57058 0.61154 0.63802 0.64959 0.66210 0.66927 0.67104 0.67660 0.68038 0.69008 0.72118 0.73443 0.74323 0.74668 0.75986 0.77073 0.79122 0.81223 0.83368 0.86111 0.86978 0.88695 0.91138 0.93125 0.95744 0.98434 0.99285 1.04444 1.05069 1.05444 1.07398 1.08863 1.09107 1.15312 1.16133 1.17157 1.18620 1.19207 1.21394 1.22143 1.23460 1.23735 1.25545 1.27074 1.30227 1.32396 1.34083 1.40178 1.44658 1.51197 1.53664 1.57212 1.59515 1.62066 1.62254 1.63263 1.65000 1.65161 1.66199 1.69703 1.71139 1.72064 1.72470 1.73104 1.75175 1.77291 1.77693 1.78774 1.79137 1.82782 1.83941 1.84010 1.87271 1.92984 1.93694 1.93901 1.95824 2.03320 2.04606 2.05916 2.06650 2.08996 2.11170 2.11255 2.15113 2.17422 2.19146 2.20321 2.22921 2.23331 2.23893 2.26193 2.28335 2.28767 2.29620 2.30031 2.33821 2.34916 2.36321 2.36583 2.39806 2.40333 2.42249 2.44120 2.45249 2.47245 2.49008 2.51104 2.53183 2.54097 2.55057 2.57784 2.59269 2.59470 2.65095 2.68338 2.74116 2.78894 2.85912 2.91141 2.93117 2.97809 3.00140 3.04638 3.08563 3.09770 3.13654 3.15639 3.20743 3.22373 3.31481 3.43377 3.60043 3.68389 3.89934 3.93005 3.95340 3.95693 3.97729 3.98807 4.06161 4.20025 4.22575 4.24365 4.32556 4.36284 4.57375 4.73026 -14.51234 -10.40310 -10.39898 -10.39500 -10.38295 -10.38213 -10.37795 -10.37622 -10.37448 -10.37446 -10.37318 -10.36696 -10.36661 -10.36491 -1.11805 -1.02546 -1.01131 -0.97186 -0.92247 -0.91628 -0.88267 -0.82974 -0.79803 -0.76934 -0.74411 -0.71654 -0.69637 -0.66427 -0.64013 -0.63422 -0.61709 -0.59884 -0.58902 -0.58483 -0.58189 -0.54887 -0.54531 -0.52823 -0.52336 -0.51391 -0.48497 -0.46745 -0.42925 -0.41655 -0.40949 -0.32821 -0.24838 -0.23602 -0.18190 -0.15341 -0.12534 -0.10269 -0.04204 -0.02825 -0.02271 -0.00850 0.01488 0.02597 0.02996 0.04331 0.04558 0.04841 0.07270 0.08457 0.10935 0.12333 0.13605 0.15341 0.16306 0.16726 0.18403 0.20390 0.26044 0.29654 0.30675 0.32560 0.33815 0.33889 0.35364 0.36555 0.37145 0.38498 0.38872 0.39755 0.41000 0.42431 0.42622 0.43879 0.44134 0.44505 0.45024 0.45550 0.45777 0.46208 0.46737 0.47458 0.49554 0.50448 0.52425 0.52558 0.56445 0.57576 0.57697 0.61812 0.64115 0.65288 0.66492 0.67123 0.67365 0.67946 0.68279 0.69289 0.72402 0.73643 0.74736 0.75626 0.76435 0.77570 0.79672 0.81652 0.84051 0.86501 0.87336 0.89003 0.91587 0.93525 0.96383 0.98798 0.99460 1.04887 1.05459 1.06107 1.07936 1.09291 1.09802 1.16131 1.16310 1.17833 1.19248 1.20183 1.22404 1.22755 1.24011 1.24460 1.25900 1.28429 1.30567 1.34371 1.34841 1.40614 1.44948 1.51460 1.54491 1.57626 1.61305 1.62835 1.63674 1.63995 1.65682 1.66809 1.66934 1.70327 1.71611 1.72452 1.73355 1.73516 1.75589 1.77950 1.78675 1.79608 1.79639 1.83142 1.84489 1.85329 1.87888 1.93120 1.94250 1.95405 1.96729 2.04545 2.04722 2.06787 2.07840 2.09595 2.11910 2.12306 2.16010 2.18164 2.19486 2.20959 2.23077 2.23924 2.24310 2.26612 2.28635 2.29163 2.29962 2.30435 2.34362 2.35462 2.37045 2.37117 2.40253 2.41050 2.42700 2.44282 2.45810 2.47717 2.49330 2.51871 2.53839 2.54421 2.55646 2.58087 2.59729 2.59754 2.65578 2.68839 2.75056 2.79452 2.86458 2.91675 2.93490 2.98215 3.00735 3.04917 3.08590 3.10039 3.13974 3.15807 3.20997 3.22800 3.31603 3.43623 3.60664 3.68522 3.90555 3.94007 3.95981 3.96899 3.98073 3.99063 4.07031 4.21267 4.23268 4.24421 4.33021 4.36621 4.57958 4.73414 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4823 0.876 -0.0 0.876 0.4823 0.0 -0.0 -0.0 1.0 -0.0077 -0.0014 0.0091 -1.034 -0.188 1.222 -0.369 -0.067 0.436 -0.345 -0.063 0.408 1 C 13 -0.111 0.9938 0.0 0.9938 0.111 -0.0 0.0 -0.0 1.0 -0.1022 -0.0977 0.1998 -13.709 -13.107 26.816 -4.892 -4.677 9.568 -4.573 -4.372 8.945 2 C 13 0.0 -0.0 1.0 -0.1722 0.9851 0.0 0.9851 0.1722 -0.0 -0.0731 0.026 0.0471 -9.809 3.491 6.319 -3.5 1.246 2.255 -3.272 1.164 2.108 3 C 13 -0.0 0.0 1.0 0.99 0.1411 -0.0 -0.1411 0.99 -0.0 -0.1044 0.0051 0.0993 -14.008 0.68 13.328 -4.998 0.243 4.756 -4.673 0.227 4.446 4 C 13 0.977 0.2131 0.0 -0.2131 0.977 -0.0 -0.0 0.0 1.0 -0.1062 -0.0949 0.2011 -14.252 -12.733 26.985 -5.085 -4.544 9.629 -4.754 -4.247 9.001 5 C 13 0.9968 -0.0793 0.0 0.0 1.0E-4 1.0 0.0793 0.9968 -1.0E-4 -0.0504 0.0041 0.0463 -6.767 0.551 6.217 -2.415 0.196 2.218 -2.257 0.184 2.074 6 C 13 -0.6991 0.715 -0.0 -0.0 0.0 1.0 0.715 0.6991 0.0 -0.0598 8.0E-4 0.059 -8.019 0.105 7.914 -2.861 0.038 2.824 -2.675 0.035 2.64 7 C 13 0.9994 0.034 0.0 -0.0 0.0 1.0 -0.034 0.9994 -0.0 -0.6094 -0.246 0.8554 -81.782 -33.004 114.786 -29.182 -11.777 40.959 -27.279 -11.009 38.289 8 C 13 -0.0 0.0 1.0 0.5899 0.8075 0.0 0.8075 -0.5899 0.0 -0.1127 -0.0094 0.1221 -15.126 -1.262 16.387 -5.397 -0.45 5.847 -5.045 -0.421 5.466 9 C 13 -0.0553 0.9985 -0.0 0.9985 0.0553 -0.0 0.0 0.0 1.0 -0.1147 -0.0709 0.1856 -15.397 -9.513 24.91 -5.494 -3.394 8.889 -5.136 -3.173 8.309 10 C 13 0.0 0.0 1.0 0.0597 0.9982 -0.0 0.9982 -0.0597 -0.0 -0.0364 0.0094 0.027 -4.881 1.257 3.624 -1.742 0.449 1.293 -1.628 0.419 1.209 11 C 13 0.3138 0.9495 0.0 0.9495 -0.3138 -0.0 0.0 -0.0 1.0 -0.0805 -0.0724 0.1529 -10.8 -9.715 20.516 -3.854 -3.467 7.32 -3.603 -3.241 6.843 12 C 13 0.3852 0.9228 0.0 0.9228 -0.3852 -0.0 -0.0 -0.0 1.0 -0.0411 -0.0355 0.0766 -5.517 -4.766 10.284 -1.969 -1.701 3.67 -1.84 -1.59 3.43 13 C 13 0.1409 0.99 1.0E-4 -0.0 -1.0E-4 1.0 0.99 -0.1409 -0.0 -0.0034 -0.0032 0.0066 -1.82 -1.708 3.527 -0.649 -0.609 1.259 -0.607 -0.57 1.177 14 H 1 0.9985 -0.0543 -0.0 0.0 -0.0 1.0 0.0543 0.9985 0.0 -0.0094 -0.0041 0.0135 -5.031 -2.165 7.196 -1.795 -0.772 2.568 -1.678 -0.722 2.4 15 H 1 0.9968 0.0799 0.0 -0.0 0.0 1.0 -0.0799 0.9968 -0.0 -0.0126 -0.0063 0.0188 -6.7 -3.34 10.04 -2.391 -1.192 3.582 -2.235 -1.114 3.349 16 H 1 -0.0 0.0 1.0 -0.4359 0.9 -0.0 0.9 0.4359 0.0 -0.009 -0.0061 0.0151 -4.819 -3.25 8.069 -1.719 -1.16 2.879 -1.607 -1.084 2.691 17 H 1 -0.0329 0.9995 -3.0E-4 -0.0 3.0E-4 1.0 0.9995 0.0329 0.0 -0.0159 -0.0155 0.0314 -8.481 -8.265 16.746 -3.026 -2.949 5.976 -2.829 -2.757 5.586 18 H 1 -0.0 0.0 1.0 0.8854 -0.4648 0.0 0.4648 0.8854 0.0 -0.0112 -0.0023 0.0135 -5.981 -1.208 7.188 -2.134 -0.431 2.565 -1.995 -0.403 2.398 19 H 1 1.0 0.0047 -0.0 0.0 -0.0 1.0 -0.0047 1.0 0.0 -0.0065 -0.0042 0.0106 -3.464 -2.216 5.68 -1.236 -0.791 2.027 -1.155 -0.739 1.895 20 H 1 -0.1893 0.9819 0.0 0.0 -0.0 1.0 0.9819 0.1893 -0.0 -0.0071 -0.0029 0.0099 -3.767 -1.521 5.288 -1.344 -0.543 1.887 -1.256 -0.507 1.764 21 H 1 0.0018 1.1945 -0.0000 1.1945 -18.3902 -60.9200 -79.3440 2.1711 0.0000 0.0001 34.4945 -8.0352 -26.4593 2.1711 0.0000 0.0001 -11.5919 2.7787 0.0001 8.3967 -9.0169 -0.0013 0.0724 -1.4120 0.0000 0.0010 -1861.8644 -591.1007 -78.9061 6.2051 0.0025 25.6202 0.0008 -0.0000 -0.0000 -464.9180 -533.1775 -132.7599 -0.0005 -0.0007 0.8908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -554.6262813 2.021966 0. 2.000271 4.055E-9 5.157E-5 15.6423386,4.0291178,-19.6714564,14.7934182,0.0872441,-0.0155729 C01 [X(C13H8N1)] -0.2440333 0.4016427 -0.0021233 0.000002744 -0.000034198 -0.000000313 -0.000119607 -0.000046235 -0.000000577 0.000082934 0.000100186 0.000004979 0.000110957 -0.000101546 0.000004229 0.000060538 0.000088135 0.000000045 -0.000030733 -0.000003383 -0.000001115 0.000101454 -0.000087589 0.000002175 -0.000105652 0.000117256 -0.000000244 0.000094919 0.000093580 -0.000001889 -0.000078101 -0.000102897 -0.000001887 -0.000028416 -0.000090248 -0.000001559 0.000020691 0.000001400 0.000001072 -0.000020276 0.000048206 -0.000000484 0.000000198 -0.000009113 -0.000000017 0.000036259 0.000009321 0.000000516 -0.000022851 -0.000031644 -0.000000388 0.000008022 0.000000599 0.000000198 -0.000011677 0.000022269 -0.000000512 0.000018314 0.000022056 0.000000942 -0.000008112 0.000003788 -0.000000314 -0.000003204 -0.000006764 0.000000024 -0.000108400 0.000006821 -0.000004881 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6433,1.6545,-.0017;.9229,.4657,-.0008;-.4975,.4895,-.0062;-2.4921,-.6902,-.01;-3.1706,-1.938,-.0088;-4.5648,-1.9994,-.0139;-5.3383,-.8198,-.0203;-4.6572,.3778,-.0213;-3.2713,.5376,-.0166;-2.5852,1.7614,-.0177;-1.1793,1.7638,-.0125;-.4144,2.9522,-.0132;.9779,2.8937,-.0078;2.7278,1.6278,.0024;1.4151,-.5007,.0039;-2.568,-2.8397,-.0039;-5.0631,-2.9639,-.0128;-6.423,-.8638,-.0242;-3.14,2.6953,-.0225;-.9207,3.913,-.0179;1.5536,3.8133,-.0084;-1.1478,-.6895,-.005; Gaussian 16 GINC-PALADIO ZGHIDA acridine-H.d.q1.m3 EM64L-G16RevB.01 60 C1[X(C13H8N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6433,1.6545,-.0017;.9229,.4657,-.0008;-.4975,.4895,-.0062;-2.4921,-.6902,-.01;-3.1706,-1.938,-.0088;-4.5648,-1.9994,-.0139;-5.3383,-.8198,-.0203;-4.6572,.3778,-.0213;-3.2713,.5376,-.0166;-2.5852,1.7614,-.0177;-1.1793,1.7638,-.0125;-.4144,2.9522,-.0132;.9779,2.8937,-.0078;2.7278,1.6278,.0024;1.4151,-.5007,.0039;-2.568,-2.8397,-.0039;-5.0631,-2.9639,-.0128;-6.423,-.8638,-.0242;-3.14,2.6953,-.0225;-.9207,3.913,-.0179;1.5536,3.8133,-.0084;-1.1478,-.6895,-.005; acridine-H.d.q1.m3 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 18 9 10 11 19 12 13 20 21 1.3901 1.4065 1.0849 1.4205 1.0846 1.4453 1.3465 1.4203 1.4542 1.3442 1.3956 1.0845 1.4106 1.0856 1.3777 1.0856 1.3951 1.403 1.4059 1.0862 1.4134 1.3935 1.086 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 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.552 119.8049 119.6431 120.2557 121.7932 117.9511 119.1117 117.9243 122.964 119.063 118.5663 122.3707 121.0584 117.7098 121.2318 120.7292 119.8427 119.4282 117.1223 120.9288 121.9489 126.2008 115.8264 118.327 125.8466 119.3661 120.0145 120.6194 118.0583 119.0807 122.861 120.3589 119.442 120.1991 120.641 119.7185 119.6405 118.9138 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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 21 -0.0001 179.9997 179.9998 -0.0003 0.0 -180.0 180.0 0.0 -0.0001 -179.9979 -179.9999 0.0022 179.9996 0.0004 -0.0027 179.9982 -179.9985 0.0038 0.0018 -179.9983 -179.9992 0.0007 -0.0022 179.999 179.9989 0.0 179.9986 -0.0024 0.0 179.9995 -180.0 -0.0004 -0.0012 180.0 179.9993 0.0004 0.0007 179.9995 0.001 179.9997 0.0011 179.9994 -179.9976 0.0007 0.0001 179.9993 -179.9982 0.0009 -0.0006 -179.9998 -179.9997 0.001 0.0004 -179.9996 179.9997 -0.0004 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. 0.01370 0.01396 0.01478 0.01589 0.01650 0.01812 0.01971 0.01982 0.02072 0.02367 0.02458 0.02499 0.02577 0.02619 0.02633 0.02680 0.02792 0.02981 0.03193 0.10788 0.10945 0.11148 0.11359 0.11664 0.12244 0.12481 0.12576 0.16653 0.17842 0.18116 0.18691 0.19019 0.19673 0.20092 0.20565 0.21611 0.24900 0.27912 0.29769 0.30405 0.34478 0.35629 0.36044 0.36272 0.36354 0.36384 0.36488 0.36612 0.36797 0.36824 0.37400 0.41003 0.41628 0.42125 0.42433 0.45551 0.47468 0.48097 0.49918 0.53583 Angle between quadratic step and forces= 29.09 degrees. 1 2 0.00014600 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.62682 2.65792 2.05013 2.68442 2.04959 2.73114 2.54446 2.68404 2.74795 2.54025 2.63730 2.04947 2.66562 2.05149 2.60351 2.05150 2.63640 2.65135 2.65677 2.05259 2.67091 2.63342 2.05223 2.05016 2.10403 2.09099 2.08817 2.09886 2.12569 2.05864 2.07889 2.05817 2.14613 2.07804 2.06937 2.13577 2.11287 2.05442 2.11589 2.10712 2.09165 2.08442 2.04417 2.11061 2.12841 2.20262 2.02155 2.06520 2.19644 2.08333 2.09465 2.10521 2.06051 2.07835 2.14433 2.10066 2.08466 2.09787 2.10558 2.08948 2.08812 2.07544 -0.00000 3.14159 3.14159 -0.00001 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14156 -3.14159 0.00004 3.14159 0.00001 -0.00005 3.14156 -3.14157 0.00007 0.00003 -3.14156 -3.14158 0.00001 -0.00004 3.14157 3.14157 -0.00000 3.14157 -0.00004 -0.00000 3.14158 -3.14159 -0.00001 -0.00002 3.14159 3.14158 0.00001 0.00001 3.14158 0.00002 3.14159 0.00002 3.14158 -3.14155 0.00001 0.00000 3.14158 -3.14156 0.00002 -0.00001 -3.14159 -3.14159 0.00002 0.00001 -3.14159 3.14159 -0.00001 -0.00001 0.00004 0.00000 -0.00009 0.00001 -0.00006 -0.00001 -0.00007 0.00007 -0.00012 -0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00004 -0.00013 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00005 -0.00010 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 0.00000 -0.00028 0.00001 -0.00023 0.00010 -0.00016 0.00029 -0.00031 0.00001 0.00004 -0.00013 -0.00002 0.00011 0.00005 0.00015 -0.00033 -0.00001 0.00002 0.00005 -0.00004 0.00002 -0.00002 0.00005 -0.00009 0.00004 -0.00010 -0.00030 0.00040 0.00017 -0.00004 -0.00013 -0.00004 0.00008 -0.00004 0.00000 0.00032 -0.00033 -0.00002 -0.00003 0.00006 0.00031 0.00006 -0.00037 -0.00042 0.00017 -0.00003 -0.00014 -0.00002 0.00028 -0.00027 0.00013 -0.00002 -0.00011 -0.00001 -0.00005 0.00006 -0.00009 0.00002 0.00007 0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00000 -0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00008 0.00000 -0.00028 0.00001 -0.00023 0.00010 -0.00016 0.00029 -0.00031 0.00001 0.00004 -0.00013 -0.00002 0.00011 0.00005 0.00015 -0.00033 -0.00001 0.00002 0.00005 -0.00004 0.00002 -0.00002 0.00005 -0.00009 0.00004 -0.00010 -0.00030 0.00040 0.00017 -0.00004 -0.00013 -0.00004 0.00008 -0.00004 0.00000 0.00032 -0.00033 -0.00002 -0.00003 0.00006 0.00031 0.00006 -0.00037 -0.00042 0.00017 -0.00003 -0.00014 -0.00002 0.00028 -0.00027 0.00013 -0.00002 -0.00011 -0.00001 -0.00005 0.00006 -0.00009 0.00002 0.00007 0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00000 -0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 2.62685 2.65800 2.05014 2.68414 2.04961 2.73090 2.54455 2.68389 2.74824 2.53993 2.63731 2.04951 2.66549 2.05147 2.60362 2.05154 2.63655 2.65102 2.65676 2.05262 2.67096 2.63338 2.05225 2.05014 2.10408 2.09090 2.08820 2.09876 2.12539 2.05903 2.07906 2.05813 2.14599 2.07801 2.06945 2.13573 2.11287 2.05475 2.11557 2.10710 2.09161 2.08447 2.04448 2.11067 2.12804 2.20220 2.02172 2.06517 2.19630 2.08332 2.09493 2.10494 2.06064 2.07833 2.14422 2.10065 2.08461 2.09793 2.10549 2.08950 2.08819 2.07552 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000027 0.000525 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.698491e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 18 9 10 11 19 12 13 20 21 1.3901 1.4065 1.0849 1.4205 1.0846 1.4453 1.3465 1.4203 1.4542 1.3442 1.3956 1.0845 1.4106 1.0856 1.3777 1.0856 1.3951 1.403 1.4059 1.0862 1.4134 1.3935 1.086 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.552 119.8049 119.6431 120.2557 121.7932 117.9511 119.1117 117.9243 122.964 119.063 118.5663 122.3707 121.0584 117.7098 121.2318 120.7292 119.8427 119.4282 117.1223 120.9288 121.9489 126.2008 115.8264 118.327 125.8466 119.3661 120.0145 120.6194 118.0583 119.0807 122.861 120.3589 119.442 120.1991 120.641 119.7185 119.6405 118.9138 -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 = -0.0001|-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 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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 -0.0001 179.9997 179.9998 -0.0003 0.0 180.0 180.0 0.0 -0.0001 180.0021 180.0001 0.0022 179.9996 0.0004 -0.0027 179.9982 -179.9985 0.0038 0.0018 180.0017 -179.9992 0.0007 -0.0022 179.999 179.9989 0.0 -180.0014 -0.0024 0.0 179.9995 180.0 -0.0004 -0.0012 180.0 179.9993 0.0004 0.0007 179.9995 0.001 179.9997 0.0011 -180.0006 180.0024 0.0007 0.0001 -180.0007 -179.9982 0.0009 -0.0006 -179.9998 -179.9997 0.001 0.0004 180.0004 179.9997 -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 47 45 756.8561845803 22 22 22 1.00e+00 60 F 0.000000 1.390055 0.000000 2.437220 1.420536 0.000000 4.753829 3.605285 2.317366 0.000000 6.006614 4.747024 3.610853 1.420334 0.000000 7.203600 6.015964 4.768456 2.451600 1.395599 0.000000 7.407045 6.391763 5.014755 2.849150 2.439117 1.410585 0.000000 6.428549 5.580798 4.161267 2.414235 2.751926 2.379034 1.377717 0.000000 5.039883 4.194775 2.774239 1.454153 2.477603 2.847726 2.472832 1.395122 0.000000 4.229885 3.739784 2.444750 2.453417 3.745455 4.250032 3.773841 2.491475 1.403034 0.000000 2.824744 2.470697 1.445254 2.783012 4.203324 5.061907 4.896053 3.743845 2.424806 1.405904 0.000000 2.432720 2.823334 2.464162 4.193347 5.613462 6.461036 6.202642 4.962778 3.740643 2.476008 1.413385 0.000000 1.406511 2.428619 2.820808 4.988505 6.368301 7.393548 7.326952 6.171253 4.858700 3.738738 2.435275 1.393543 0.000000 1.084884 2.146712 3.420278 5.711456 6.892489 8.144927 8.429292 7.490097 6.097375 5.314769 3.909551 3.409944 2.159782 0.000000 2.167310 1.084597 2.153739 3.911814 4.805683 6.164910 6.760956 6.135596 4.800066 4.595729 3.443749 3.907736 3.422491 2.500797 0.000000 6.158958 4.807480 3.920532 2.150840 1.084534 2.166447 3.428502 3.836328 3.449719 4.601180 4.808339 6.179366 6.741310 6.928527 4.619093 0.000000 8.142804 6.898848 5.724592 3.432179 2.152690 1.085600 2.161727 3.366302 3.933315 5.335607 6.118355 7.524044 8.414589 9.043368 6.930703 2.498189 0.000000 8.450240 7.465215 6.078103 3.934745 3.425213 2.177710 1.085605 2.158595 3.449216 4.649735 5.865126 7.117951 8.300123 9.483972 7.846541 4.331901 2.501988 0.000000 4.895213 4.634454 3.442189 3.446920 4.633363 4.906133 4.145834 2.769919 2.161694 1.086185 2.170700 2.737708 4.122712 5.964156 5.564538 5.564455 5.977007 4.841978 0.000000 3.416841 3.909297 3.449555 4.863976 6.268613 6.945187 6.474066 5.143781 4.113191 2.720229 2.164715 1.085991 2.154951 4.305114 4.993725 6.950680 8.028110 7.286429 2.531397 0.000000 2.160600 3.406454 3.905675 6.053813 7.442767 8.439332 8.304398 7.097639 5.831772 4.619528 3.416062 2.148106 1.084898 2.480916 4.316229 7.826195 9.471568 9.246658 4.824930 2.476351 0.000000 3.644820 2.371151 1.346468 1.344241 2.377028 3.659474 4.192467 3.668098 2.452479 2.841346 2.453448 3.714856 4.166300 4.515615 2.569923 2.576864 4.527932 5.278033 3.927518 4.608057 5.250952 0.000000 C13H8N(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.5582,-.7951,0;2.3243,-1.4352,0;1.1239,-.6755,0;-1.1932,-.6444,0;-2.4221,-1.3566,0;-3.6445,-.6833,0;-3.6908,.7266,0;-2.4859,1.3946,0;-1.2194,.8095,0;.0035,1.4974,0;1.2051,.7675,0;2.4769,1.384,0;3.6352,.6093,0;4.4703,-1.3825,0;2.2415,-2.5166,0;-2.377,-2.4402,.0001;-4.572,-1.2474,0;-4.6399,1.2537,-.0001;.0159,2.5835,0;2.5447,2.4679,0;4.6054,1.0947,0;-.0451,-1.3436,0; 2.2343928 0.4655853 0.3852996 1 -554.626281261 2.0220 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=992339646. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.72D-14 1.45D-09 XBig12= 3.00D+03 4.64D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.72D-14 1.45D-09 XBig12= 4.27D+02 4.60D+00. 66 vectors produced by pass 2 Test12= 2.72D-14 1.45D-09 XBig12= 1.84D+01 1.10D+00. 66 vectors produced by pass 3 Test12= 2.72D-14 1.45D-09 XBig12= 1.80D-01 1.48D-01. 66 vectors produced by pass 4 Test12= 2.72D-14 1.45D-09 XBig12= 9.54D-04 2.98D-03. 66 vectors produced by pass 5 Test12= 2.72D-14 1.45D-09 XBig12= 5.13D-06 3.02D-04. 58 vectors produced by pass 6 Test12= 2.72D-14 1.45D-09 XBig12= 1.60D-08 9.46D-06. 24 vectors produced by pass 7 Test12= 2.72D-14 1.45D-09 XBig12= 6.15D-11 6.48D-07. 3 vectors produced by pass 8 Test12= 2.72D-14 1.45D-09 XBig12= 1.96D-13 3.53D-08. 2 vectors produced by pass 9 Test12= 2.72D-14 1.45D-09 XBig12= 9.76D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 483 with 69 vectors. Isotropic polarizability for W= 0.000000 176.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.242 0.823 139.922 0.000 -0.000 43.875 726.248 -2.905 283.415 0.000 -0.000 71.094 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 H H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 -0.00381 0.01988 -0.01165 0.01239 0.01591 0.03596 0.01172 0.36678 -0.00180 0.03971 -0.00705 0.01410 0.00433 -0.00023 -0.00292 -0.00251 0.00368 0.00968 -0.00277 -0.00219 -0.00123 0.02788 -2.13883 11.17231 -6.55039 6.96274 8.94485 20.21261 6.58749 206.16369 -1.01321 22.31951 -3.96119 7.92353 2.43138 -0.50440 -6.53268 -5.60845 8.22846 21.62450 -6.18701 -4.89059 -2.74804 4.50347 -0.76319 3.98656 -2.33734 2.48448 3.19174 7.21236 2.35058 73.56433 -0.36154 7.96416 -1.41345 2.82731 0.86758 -0.17998 -2.33102 -2.00123 2.93612 7.71616 -2.20768 -1.74509 -0.98057 1.60695 -0.71344 3.72668 -2.18498 2.32252 2.98368 6.74220 2.19735 68.76880 -0.33797 7.44499 -1.32131 2.64301 0.81102 -0.16825 -2.17907 -1.87078 2.74472 7.21316 -2.06376 -1.63133 -0.91665 1.50220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002867 -0.097729 0.046463 0.006944 -0.105692 -0.049823 0.000939 -0.607751 0.076356 -0.071025 0.026942 -0.073196 -0.036350 0.006412 -0.009362 -0.012357 0.011092 0.031336 0.001136 -0.006491 0.009303 -0.258920 -0.006239 -0.102104 0.026638 0.097446 -0.095404 0.045719 -0.001723 0.853703 0.036362 -0.114608 0.009430 -0.079688 -0.040286 -0.003212 0.013419 0.018616 -0.002061 -0.015845 0.010073 0.010645 -0.006452 -0.188040 0.009107 0.199833 -0.073101 -0.104389 0.201096 0.004104 0.000784 -0.245952 -0.112719 0.185632 -0.036371 0.152884 0.076636 -0.003200 -0.004057 -0.006259 -0.009031 -0.015491 -0.011209 -0.004154 -0.002851 0.446960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002664 0.000495 0.003575 -0.013164 -0.002356 0.007651 0.059354 -0.049786 -0.062648 0.002421 -0.001051 -0.002409 -0.001990 -0.001398 0.001242 -0.002500 0.008321 0.001554 0.006476 -0.000081 0.003155 -0.036072 -0.000000 0.000004 -0.000003 0.000000 -0.000005 -0.000000 -0.000000 -0.000010 0.000005 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 -0.000000 0.000014 -0.000000 -0.000007 0.000000 -0.000001 0.000007 -0.000003 0.000001 -0.000015 -0.000003 0.000001 -0.000001 -0.000005 -0.000001 -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000030 PT10491.200S 2020-01-29T19:23:31.000 -14.51732 -10.40308 -10.39974 -10.39803 -10.39798 -10.38248 -10.37747 -10.37717 -10.37639 -10.37611 -10.37556 -10.36921 -10.36787 -10.36495 -1.12564 -1.03396 -1.02002 -0.97765 -0.93132 -0.92018 -0.89607 -0.83584 -0.80251 -0.77344 -0.75628 -0.72234 -0.70164 -0.66991 -0.64526 -0.63854 -0.62062 -0.60201 -0.59487 -0.59230 -0.58500 -0.55776 -0.55143 -0.53981 -0.52521 -0.51732 -0.50615 -0.48067 -0.45099 -0.43682 -0.41521 -0.40365 -0.38822 -0.25870 -0.18570 -0.17218 -0.14351 -0.11473 -0.04314 -0.03139 -0.02522 -0.02119 0.01317 0.02211 0.02794 0.03619 0.04051 0.04617 0.07105 0.07804 0.10412 0.11890 0.13223 0.14912 0.15672 0.16309 0.18231 0.19432 0.25461 0.28632 0.29949 0.32149 0.33342 0.33394 0.34257 0.35867 0.36929 0.37896 0.38429 0.38846 0.40329 0.41667 0.42021 0.42427 0.43373 0.43788 0.44576 0.45178 0.45570 0.45710 0.46334 0.46620 0.48793 0.49053 0.50480 0.52239 0.55569 0.56291 0.57058 0.61154 0.63802 0.64959 0.66210 0.66927 0.67104 0.67660 0.68038 0.69008 0.72118 0.73443 0.74323 0.74668 0.75986 0.77073 0.79122 0.81223 0.83368 0.86111 0.86978 0.88695 0.91138 0.93125 0.95744 0.98434 0.99285 1.04444 1.05069 1.05444 1.07398 1.08863 1.09107 1.15312 1.16133 1.17157 1.18620 1.19207 1.21394 1.22143 1.23460 1.23735 1.25545 1.27074 1.30227 1.32396 1.34083 1.40178 1.44658 1.51197 1.53664 1.57212 1.59515 1.62066 1.62254 1.63263 1.65000 1.65161 1.66199 1.69703 1.71139 1.72064 1.72470 1.73104 1.75175 1.77291 1.77693 1.78774 1.79137 1.82782 1.83941 1.84010 1.87271 1.92984 1.93694 1.93901 1.95824 2.03320 2.04606 2.05916 2.06650 2.08996 2.11170 2.11255 2.15113 2.17422 2.19146 2.20321 2.22921 2.23331 2.23893 2.26193 2.28335 2.28767 2.29620 2.30031 2.33821 2.34916 2.36321 2.36583 2.39806 2.40333 2.42249 2.44120 2.45249 2.47245 2.49008 2.51104 2.53183 2.54097 2.55057 2.57784 2.59269 2.59470 2.65095 2.68338 2.74116 2.78894 2.85912 2.91141 2.93117 2.97809 3.00140 3.04638 3.08563 3.09770 3.13654 3.15639 3.20743 3.22373 3.31481 3.43377 3.60043 3.68389 3.89934 3.93005 3.95340 3.95693 3.97729 3.98807 4.06161 4.20025 4.22575 4.24365 4.32556 4.36284 4.57375 4.73026 -14.51234 -10.40310 -10.39898 -10.39500 -10.38295 -10.38213 -10.37795 -10.37622 -10.37448 -10.37446 -10.37318 -10.36696 -10.36661 -10.36491 -1.11805 -1.02546 -1.01131 -0.97186 -0.92247 -0.91628 -0.88267 -0.82974 -0.79803 -0.76934 -0.74411 -0.71654 -0.69637 -0.66427 -0.64013 -0.63422 -0.61709 -0.59884 -0.58902 -0.58483 -0.58189 -0.54887 -0.54531 -0.52823 -0.52336 -0.51391 -0.48497 -0.46745 -0.42925 -0.41655 -0.40949 -0.32821 -0.24838 -0.23602 -0.18190 -0.15341 -0.12534 -0.10269 -0.04204 -0.02825 -0.02271 -0.00850 0.01488 0.02597 0.02996 0.04331 0.04558 0.04841 0.07270 0.08457 0.10935 0.12333 0.13605 0.15341 0.16306 0.16726 0.18403 0.20390 0.26044 0.29654 0.30675 0.32560 0.33815 0.33889 0.35364 0.36555 0.37145 0.38498 0.38872 0.39755 0.41000 0.42431 0.42622 0.43879 0.44134 0.44505 0.45024 0.45550 0.45777 0.46208 0.46737 0.47458 0.49554 0.50448 0.52425 0.52558 0.56445 0.57576 0.57697 0.61812 0.64115 0.65288 0.66492 0.67123 0.67365 0.67946 0.68279 0.69289 0.72402 0.73643 0.74736 0.75626 0.76435 0.77570 0.79672 0.81652 0.84051 0.86501 0.87336 0.89003 0.91587 0.93525 0.96383 0.98798 0.99460 1.04887 1.05459 1.06107 1.07936 1.09291 1.09802 1.16131 1.16310 1.17833 1.19248 1.20183 1.22404 1.22755 1.24011 1.24460 1.25900 1.28429 1.30567 1.34371 1.34841 1.40614 1.44948 1.51460 1.54491 1.57626 1.61305 1.62835 1.63674 1.63995 1.65682 1.66809 1.66934 1.70327 1.71611 1.72452 1.73355 1.73516 1.75589 1.77950 1.78675 1.79608 1.79639 1.83142 1.84489 1.85329 1.87888 1.93120 1.94250 1.95405 1.96729 2.04545 2.04722 2.06787 2.07840 2.09595 2.11910 2.12306 2.16010 2.18164 2.19486 2.20959 2.23077 2.23924 2.24310 2.26612 2.28635 2.29163 2.29962 2.30435 2.34362 2.35462 2.37045 2.37117 2.40253 2.41050 2.42700 2.44282 2.45810 2.47717 2.49330 2.51871 2.53839 2.54421 2.55646 2.58087 2.59729 2.59754 2.65578 2.68839 2.75056 2.79452 2.86458 2.91675 2.93490 2.98215 3.00735 3.04917 3.08590 3.10039 3.13974 3.15807 3.20997 3.22800 3.31603 3.43623 3.60664 3.68522 3.90555 3.94007 3.95981 3.96899 3.98073 3.99063 4.07031 4.21267 4.23268 4.24421 4.33021 4.36621 4.57958 4.73414 3-A. -0.4823 0.876 -0.0 0.876 0.4823 0.0 -0.0 -0.0 1.0 -0.0077 -0.0014 0.0091 -1.034 -0.188 1.222 -0.369 -0.067 0.436 -0.345 -0.063 0.408 1 C 13 -0.111 0.9938 0.0 0.9938 0.111 -0.0 0.0 -0.0 1.0 -0.1022 -0.0977 0.1998 -13.709 -13.107 26.816 -4.892 -4.677 9.568 -4.573 -4.372 8.945 2 C 13 0.0 -0.0 1.0 -0.1722 0.9851 0.0 0.9851 0.1722 -0.0 -0.0731 0.026 0.0471 -9.809 3.491 6.319 -3.5 1.246 2.255 -3.272 1.164 2.108 3 C 13 -0.0 0.0 1.0 0.99 0.1411 -0.0 -0.1411 0.99 -0.0 -0.1044 0.0051 0.0993 -14.008 0.68 13.328 -4.998 0.243 4.756 -4.673 0.227 4.446 4 C 13 0.977 0.2131 0.0 -0.2131 0.977 -0.0 -0.0 0.0 1.0 -0.1062 -0.0949 0.2011 -14.252 -12.733 26.985 -5.085 -4.544 9.629 -4.754 -4.247 9.001 5 C 13 0.9968 -0.0793 0.0 0.0 1.0E-4 1.0 0.0793 0.9968 -1.0E-4 -0.0504 0.0041 0.0463 -6.767 0.551 6.217 -2.415 0.196 2.218 -2.257 0.184 2.074 6 C 13 -0.6991 0.715 -0.0 -0.0 0.0 1.0 0.715 0.6991 0.0 -0.0598 8.0E-4 0.059 -8.019 0.105 7.914 -2.861 0.038 2.824 -2.675 0.035 2.64 7 C 13 0.9994 0.034 0.0 -0.0 0.0 1.0 -0.034 0.9994 -0.0 -0.6094 -0.246 0.8554 -81.782 -33.004 114.786 -29.182 -11.777 40.959 -27.279 -11.009 38.289 8 C 13 -0.0 0.0 1.0 0.5899 0.8075 0.0 0.8075 -0.5899 0.0 -0.1127 -0.0094 0.1221 -15.126 -1.262 16.387 -5.397 -0.45 5.847 -5.045 -0.421 5.466 9 C 13 -0.0553 0.9985 -0.0 0.9985 0.0553 -0.0 0.0 0.0 1.0 -0.1147 -0.0709 0.1856 -15.397 -9.513 24.91 -5.494 -3.394 8.889 -5.136 -3.173 8.309 10 C 13 0.0 0.0 1.0 0.0597 0.9982 -0.0 0.9982 -0.0597 -0.0 -0.0364 0.0094 0.027 -4.881 1.257 3.624 -1.742 0.449 1.293 -1.628 0.419 1.209 11 C 13 0.3138 0.9495 0.0 0.9495 -0.3138 -0.0 0.0 -0.0 1.0 -0.0805 -0.0724 0.1529 -10.8 -9.715 20.516 -3.854 -3.467 7.32 -3.603 -3.241 6.843 12 C 13 0.3852 0.9228 0.0 0.9228 -0.3852 -0.0 -0.0 -0.0 1.0 -0.0411 -0.0355 0.0766 -5.517 -4.766 10.284 -1.969 -1.701 3.67 -1.84 -1.59 3.43 13 C 13 0.1409 0.99 1.0E-4 -0.0 -1.0E-4 1.0 0.99 -0.1409 -0.0 -0.0034 -0.0032 0.0066 -1.82 -1.708 3.527 -0.649 -0.609 1.259 -0.607 -0.57 1.177 14 H 1 0.9985 -0.0543 -0.0 0.0 -0.0 1.0 0.0543 0.9985 0.0 -0.0094 -0.0041 0.0135 -5.031 -2.165 7.196 -1.795 -0.772 2.568 -1.678 -0.722 2.4 15 H 1 0.9968 0.0799 0.0 -0.0 0.0 1.0 -0.0799 0.9968 -0.0 -0.0126 -0.0063 0.0188 -6.7 -3.34 10.04 -2.391 -1.192 3.582 -2.235 -1.114 3.349 16 H 1 -0.0 0.0 1.0 -0.4359 0.9 -0.0 0.9 0.4359 0.0 -0.009 -0.0061 0.0151 -4.819 -3.25 8.069 -1.719 -1.16 2.879 -1.607 -1.084 2.691 17 H 1 -0.0329 0.9995 -3.0E-4 -0.0 3.0E-4 1.0 0.9995 0.0329 0.0 -0.0159 -0.0155 0.0314 -8.481 -8.265 16.746 -3.026 -2.949 5.976 -2.829 -2.757 5.586 18 H 1 -0.0 0.0 1.0 0.8854 -0.4648 0.0 0.4648 0.8854 0.0 -0.0112 -0.0023 0.0135 -5.981 -1.208 7.188 -2.134 -0.431 2.565 -1.995 -0.403 2.398 19 H 1 1.0 0.0047 -0.0 0.0 -0.0 1.0 -0.0047 1.0 0.0 -0.0065 -0.0042 0.0106 -3.464 -2.216 5.68 -1.236 -0.791 2.027 -1.155 -0.739 1.895 20 H 1 -0.1893 0.9819 0.0 0.0 -0.0 1.0 0.9819 0.1893 -0.0 -0.0071 -0.0029 0.0099 -3.767 -1.521 5.288 -1.344 -0.543 1.887 -1.256 -0.507 1.764 21 H 1 -0.4650 -0.0010 0.0003 0.0008 2.9083 3.0519 88.0267 119.0882 223.2740 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 88.0265 119.0882 223.2740 238.6888 268.4155 398.4082 406.7350 412.6770 457.0132 473.8582 494.3811 499.5893 577.3118 597.0714 613.7808 660.5683 717.7609 752.6960 758.6515 780.3584 802.7517 837.9044 894.0654 898.0761 922.9021 937.3639 955.4904 998.9153 1013.3928 1028.4484 1049.7786 1064.7945 1116.1364 1151.4405 1170.4582 1198.3404 1238.2633 1260.9771 1296.5070 1319.0215 1363.5816 1370.0793 1404.6633 1408.0026 1433.2111 1477.4501 1502.8586 1520.7824 1540.6333 1568.8169 1584.3450 1623.7213 3204.0239 3207.4782 3208.9072 3216.3296 3218.2401 3225.8839 3233.1655 3233.4563 5.1479 4.2105 4.9745 4.9246 4.0978 3.7923 6.3031 5.9083 3.0252 3.5449 3.6984 6.8627 3.8774 7.8802 7.7799 6.2085 2.7551 6.7600 1.7899 1.3629 2.3500 4.3685 6.5674 1.4223 6.1089 1.3995 1.5133 1.4103 1.3822 1.3919 2.1925 2.1003 2.3395 1.5998 1.2319 1.1175 1.5718 2.2911 2.3266 4.4318 3.8716 4.4912 2.2839 5.1922 3.6798 2.5169 3.0428 3.2563 3.8256 4.9398 5.0847 6.2541 1.0904 1.0883 1.0930 1.0906 1.0938 1.0941 1.0951 1.0970 0.0235 0.0352 0.1461 0.1653 0.1739 0.3547 0.6144 0.5928 0.3723 0.4690 0.5326 1.0092 0.7614 1.6552 1.7268 1.5962 0.8363 2.2565 0.6070 0.4890 0.8922 1.8071 3.0930 0.6759 3.0657 0.7245 0.8140 0.8291 0.8363 0.8674 1.4236 1.4030 1.7171 1.2497 0.9944 0.9455 1.4200 2.1464 2.3042 4.5429 4.2414 4.9671 2.6550 6.0647 4.4534 3.2370 4.0491 4.4372 5.3499 7.1632 7.5199 9.7148 6.5953 6.5965 6.6312 6.6473 6.6748 6.7081 6.7448 6.7575 3.7036 0.2043 0.1057 2.2854 3.4277 0.2563 0.6880 1.7258 5.6126 0.2069 0.1055 1.0641 1.3108 21.5899 5.8795 1.4183 6.5253 0.4815 30.7492 1.9394 47.1536 26.8695 1.3028 6.0331 4.2035 1.9685 9.1669 2.7382 0.2517 0.0221 4.1399 1.4571 4.0936 0.4491 20.8098 0.2154 167.0154 104.3567 7.5922 4.8657 342.7897 49.2032 142.6007 61.1250 2.8409 30.9291 14.1428 40.4411 65.8515 1.2405 31.1023 59.0935 0.1847 2.0005 0.6376 0.3257 2.6337 0.2848 1.3086 2.3501 0.00 -0.00 0.21 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 -0.00 -0.15 0.00 0.00 0.00 -0.00 0.00 0.22 -0.00 0.00 0.23 -0.00 0.00 0.01 -0.00 -0.00 -0.15 -0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 -0.00 0.02 0.00 -0.00 0.23 0.00 -0.00 0.37 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.00 0.00 0.38 -0.00 0.00 0.39 -0.00 0.00 -0.19 -0.00 -0.00 0.03 0.00 -0.00 0.40 0.00 -0.00 -0.21 0.00 -0.00 0.15 0.00 -0.00 0.21 0.00 -0.00 0.05 -0.00 -0.00 -0.05 0.00 -0.00 -0.22 0.00 -0.00 -0.15 -0.00 0.00 0.15 -0.00 0.00 0.23 -0.00 -0.00 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.00 0.00 -0.22 -0.00 0.00 -0.12 0.00 -0.00 0.28 0.00 -0.00 0.36 0.00 -0.00 -0.39 0.00 -0.00 -0.28 -0.00 0.00 0.27 -0.00 -0.00 0.01 -0.00 0.00 -0.38 -0.00 0.00 -0.23 0.00 -0.00 -0.01 -0.00 -0.00 0.13 -0.00 -0.00 -0.17 -0.00 0.00 -0.20 0.00 0.00 0.21 0.00 -0.00 0.16 0.00 -0.00 -0.13 0.00 -0.00 -0.15 -0.00 -0.00 0.15 -0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 -0.21 0.00 -0.00 -0.14 0.00 -0.00 0.16 -0.00 -0.00 0.33 -0.00 0.00 -0.23 0.00 0.00 0.20 0.00 -0.00 -0.34 -0.00 -0.00 -0.36 0.00 0.00 -0.02 0.00 -0.00 -0.18 0.00 -0.00 0.39 0.00 0.00 -0.00 0.06 0.18 0.00 0.13 0.01 -0.00 0.02 -0.14 -0.00 -0.01 -0.15 0.00 -0.12 0.02 0.00 -0.05 0.19 -0.00 0.05 0.19 -0.00 0.12 0.03 0.00 0.03 -0.14 0.00 -0.00 -0.16 0.00 -0.03 -0.14 -0.00 -0.12 0.03 -0.00 -0.04 0.18 0.00 0.12 0.27 0.00 0.31 -0.00 -0.00 -0.31 0.01 0.00 -0.10 0.28 -0.00 0.10 0.28 -0.00 -0.01 -0.16 0.00 -0.30 0.04 -0.00 -0.09 0.27 0.00 0.00 -0.17 -0.00 -0.00 -0.00 0.15 -0.00 -0.00 0.08 -0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 -0.00 0.15 0.00 -0.00 -0.15 -0.00 -0.00 -0.09 -0.00 0.00 0.07 -0.00 0.00 0.27 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 -0.00 -0.13 -0.00 -0.00 0.31 -0.00 -0.00 0.15 0.00 0.00 0.17 0.00 -0.00 0.31 0.00 -0.00 -0.32 -0.00 0.00 0.51 0.00 0.00 -0.18 0.00 -0.00 -0.29 -0.00 0.00 -0.24 -0.00 -0.00 0.08 -0.00 0.00 -0.20 -0.00 0.00 0.05 0.00 -0.00 0.00 0.00 -0.00 -0.16 0.00 0.00 0.07 0.00 0.00 0.07 0.00 -0.00 -0.20 0.00 -0.00 -0.04 0.00 0.00 0.18 -0.00 0.00 0.02 -0.00 0.00 -0.20 -0.00 -0.00 0.10 -0.00 -0.00 0.18 -0.00 0.00 -0.43 0.00 -0.00 -0.30 0.00 0.00 0.20 0.00 0.00 0.23 -0.00 0.00 0.32 -0.00 0.00 -0.44 -0.00 -0.00 0.23 0.00 -0.00 0.20 0.17 -0.01 0.00 0.09 0.11 -0.00 0.05 0.10 0.00 -0.12 -0.09 0.00 -0.26 -0.03 -0.00 -0.28 0.01 0.00 -0.18 0.01 -0.00 -0.09 -0.11 -0.00 -0.06 -0.10 0.00 0.00 -0.06 0.00 0.14 0.09 0.00 0.27 0.01 -0.00 0.28 -0.01 0.00 0.10 -0.12 0.00 0.06 0.11 -0.00 -0.36 -0.04 -0.00 -0.29 0.03 0.00 -0.12 0.13 0.00 -0.13 -0.05 0.00 0.34 0.01 -0.00 0.30 -0.05 0.00 -0.00 0.06 0.00 -0.21 -0.01 -0.00 -0.24 0.11 0.00 -0.11 0.17 0.00 -0.02 -0.18 0.00 -0.07 -0.14 0.00 0.02 0.02 -0.00 0.22 0.02 -0.00 0.26 -0.09 0.00 0.13 -0.19 0.00 0.01 0.03 -0.00 0.02 0.18 0.00 0.07 0.12 0.00 -0.03 -0.02 -0.00 -0.27 -0.11 -0.00 -0.37 0.12 0.00 -0.17 -0.15 0.00 -0.07 0.17 -0.00 0.29 0.14 -0.00 -0.24 0.04 -0.00 0.16 0.12 0.00 0.04 -0.16 -0.00 -0.00 -0.04 -0.00 0.00 0.00 0.05 0.00 -0.00 -0.08 0.00 -0.00 0.17 -0.00 0.00 0.08 0.00 0.00 -0.05 0.00 -0.00 0.07 0.00 -0.00 -0.04 -0.00 0.00 -0.01 -0.00 0.00 0.16 0.00 0.00 -0.16 0.00 -0.00 0.22 -0.00 -0.00 -0.06 -0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.38 0.00 -0.00 -0.24 0.00 -0.00 0.09 -0.00 -0.00 -0.15 0.00 -0.00 -0.68 -0.00 0.00 -0.35 -0.00 0.00 -0.10 -0.00 -0.00 -0.16 0.00 -0.00 -0.14 0.00 -0.00 0.13 0.00 0.00 -0.03 0.00 -0.00 0.06 0.00 -0.00 -0.19 -0.00 0.00 0.18 -0.00 0.00 -0.08 -0.00 -0.00 -0.11 -0.00 -0.00 0.24 -0.00 0.00 -0.00 -0.00 0.00 -0.20 -0.00 -0.00 0.03 -0.00 -0.00 0.07 0.00 0.00 -0.26 0.00 -0.00 0.37 0.00 -0.00 -0.51 -0.00 0.00 0.38 -0.00 -0.00 -0.20 -0.00 0.00 -0.06 0.00 -0.00 0.22 -0.00 -0.00 0.25 0.00 0.00 0.01 -0.00 0.00 0.15 -0.00 0.00 -0.05 -0.00 -0.00 -0.19 -0.00 0.00 0.23 -0.00 -0.00 -0.04 -0.00 -0.00 -0.05 0.00 -0.00 0.13 0.00 -0.00 -0.21 0.00 0.00 0.06 0.00 -0.00 -0.03 0.00 -0.00 0.03 0.00 -0.00 0.15 0.00 0.00 -0.19 -0.00 0.00 0.43 0.00 -0.00 0.06 0.00 -0.00 -0.29 -0.00 -0.00 -0.18 0.00 0.00 0.32 0.00 -0.00 -0.18 -0.00 -0.00 0.40 0.00 0.00 -0.40 -0.00 0.00 0.00 -0.12 0.17 -0.00 -0.08 -0.00 0.00 -0.12 -0.15 0.00 -0.12 0.15 -0.00 -0.10 -0.00 -0.00 -0.14 -0.17 0.00 0.11 -0.17 -0.00 0.09 -0.03 0.00 0.14 0.16 0.00 0.29 -0.01 0.00 0.13 -0.16 -0.00 0.07 0.03 -0.00 0.09 0.17 0.00 -0.14 0.13 -0.00 0.17 -0.02 0.00 0.16 0.01 0.00 -0.17 -0.12 0.00 0.16 -0.07 -0.00 0.51 -0.01 0.00 -0.16 0.04 -0.00 0.13 0.09 0.00 -0.26 0.01 0.00 -0.00 0.00 0.15 -0.00 -0.00 -0.13 0.00 -0.00 -0.03 -0.00 0.00 -0.11 0.00 -0.00 -0.13 -0.00 0.00 0.16 0.00 -0.00 -0.18 -0.00 0.00 0.22 0.00 -0.00 -0.03 0.00 -0.00 -0.08 0.00 -0.00 -0.01 0.00 0.00 0.12 -0.00 0.00 -0.15 -0.00 -0.00 0.38 0.00 -0.00 -0.23 0.00 -0.00 -0.15 -0.00 0.00 0.40 0.00 -0.00 -0.42 0.00 -0.00 -0.08 0.00 0.00 0.31 0.00 -0.00 -0.30 0.00 0.00 0.19 0.18 0.03 0.00 0.01 0.22 -0.00 -0.13 0.04 0.00 -0.18 -0.04 -0.00 -0.00 -0.29 0.00 0.21 -0.05 0.00 0.23 0.01 -0.00 -0.00 0.36 -0.00 -0.16 0.05 -0.00 -0.12 -0.05 -0.00 -0.10 -0.06 -0.00 0.01 -0.23 -0.00 0.20 -0.02 -0.00 0.06 -0.15 0.00 0.05 0.22 -0.00 0.03 -0.29 -0.00 0.07 0.19 0.00 0.09 -0.25 -0.00 -0.12 -0.05 -0.00 -0.03 -0.23 0.00 0.12 0.17 -0.00 -0.15 0.05 0.00 0.15 0.02 0.00 -0.00 0.27 -0.00 -0.18 0.00 0.00 0.12 -0.00 -0.00 0.02 0.18 -0.00 -0.08 0.01 0.00 -0.04 -0.03 -0.00 0.05 -0.22 0.00 0.15 0.05 -0.00 -0.01 0.34 -0.00 -0.20 0.02 -0.00 -0.06 -0.28 0.00 0.12 -0.04 -0.00 0.03 -0.17 0.00 -0.01 0.27 -0.00 0.05 0.18 -0.00 -0.01 -0.11 0.00 0.05 0.13 -0.00 -0.00 0.34 0.00 -0.06 -0.28 0.00 0.00 0.19 -0.00 -0.04 -0.31 0.00 0.20 -0.11 0.00 0.19 -0.09 -0.00 0.11 0.05 0.00 -0.09 0.03 -0.00 -0.18 -0.08 0.00 -0.20 -0.09 -0.00 0.21 -0.08 0.00 0.16 -0.04 0.00 0.09 0.04 -0.00 -0.01 0.15 -0.00 -0.10 0.05 0.00 -0.18 -0.04 0.00 -0.21 -0.08 -0.00 0.34 0.09 -0.00 0.08 -0.08 -0.00 -0.10 -0.08 0.00 -0.33 0.11 -0.00 0.32 0.13 0.00 -0.02 0.15 -0.00 -0.07 -0.05 0.00 -0.31 0.12 -0.00 0.02 0.22 0.00 -0.00 0.00 0.05 -0.00 0.00 -0.04 0.00 -0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 -0.00 -0.11 -0.00 0.00 0.02 0.00 -0.00 -0.10 -0.00 -0.00 0.23 -0.00 -0.00 -0.01 -0.00 0.00 -0.12 0.00 -0.00 0.04 0.00 0.00 -0.05 -0.00 -0.00 0.03 -0.00 0.00 -0.27 0.00 0.00 0.61 0.00 0.00 0.30 -0.00 0.00 0.45 -0.00 -0.00 -0.18 0.00 -0.00 0.25 0.00 -0.00 -0.07 -0.00 -0.00 0.03 -0.00 0.02 -0.00 -0.08 0.21 0.00 -0.01 0.14 -0.00 0.02 0.13 -0.00 0.08 0.18 -0.00 0.02 0.03 -0.00 -0.00 0.01 -0.00 0.08 -0.23 0.00 0.02 -0.16 0.00 0.00 -0.32 -0.00 -0.02 -0.16 0.00 -0.10 -0.21 -0.00 0.01 -0.01 0.00 -0.10 -0.13 0.00 -0.20 0.23 0.00 0.18 0.20 0.00 0.10 -0.11 0.00 0.09 0.17 0.00 -0.00 -0.34 -0.00 -0.24 -0.21 -0.00 -0.08 0.15 0.00 0.01 0.32 0.00 0.00 -0.00 -0.08 0.00 -0.00 -0.01 0.00 -0.00 -0.13 -0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.00 -0.00 -0.04 -0.00 0.00 0.02 -0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.07 -0.00 0.00 0.00 0.00 0.00 0.37 0.00 -0.00 0.52 -0.00 -0.00 0.26 -0.00 0.00 0.32 -0.00 -0.00 0.28 0.00 0.00 -0.30 0.00 0.00 0.07 0.00 -0.00 0.42 0.00 -0.00 0.05 0.00 0.00 -0.03 -0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.06 0.00 0.00 0.05 -0.00 -0.00 0.03 -0.00 0.00 0.06 0.00 -0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.04 -0.00 0.00 -0.07 0.00 -0.00 0.43 -0.00 -0.00 0.17 0.00 -0.00 -0.21 0.00 -0.00 -0.42 0.00 -0.00 -0.39 -0.00 -0.00 -0.07 0.00 -0.00 0.42 -0.00 -0.00 0.46 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.16 -0.00 0.00 0.19 0.00 -0.00 -0.06 0.00 0.00 -0.03 0.00 -0.00 -0.10 -0.00 -0.00 0.06 0.00 -0.00 -0.12 0.00 -0.00 0.04 -0.00 -0.00 -0.08 -0.00 -0.00 -0.03 -0.00 0.00 -0.06 0.00 -0.00 0.24 -0.00 0.00 -0.03 -0.00 0.00 0.14 -0.00 0.00 0.51 -0.00 0.00 0.52 0.00 -0.00 0.11 -0.00 -0.00 0.39 -0.00 -0.00 0.32 -0.00 0.00 -0.11 -0.08 0.02 0.00 -0.07 0.15 0.00 0.09 0.12 0.00 0.09 -0.13 -0.00 -0.07 -0.16 0.00 -0.08 -0.02 -0.00 -0.11 0.03 -0.00 -0.08 0.13 -0.00 0.05 0.12 0.00 0.21 0.00 -0.00 0.05 -0.10 -0.00 -0.08 -0.12 0.00 -0.10 -0.03 0.00 -0.12 -0.04 -0.00 -0.27 0.18 0.00 -0.27 -0.17 0.00 -0.12 0.03 -0.00 -0.17 -0.05 -0.00 0.60 0.00 0.00 -0.19 -0.12 -0.00 -0.13 0.03 -0.00 0.20 -0.01 -0.00 0.05 -0.07 -0.00 -0.01 0.16 -0.00 0.02 0.05 0.00 0.09 0.05 0.00 -0.02 0.28 -0.00 -0.23 -0.17 -0.00 0.18 -0.15 0.00 0.01 0.29 -0.00 -0.07 -0.00 0.00 -0.06 -0.24 -0.00 0.02 0.03 -0.00 0.01 0.12 0.00 -0.08 -0.07 0.00 0.02 -0.13 0.00 -0.20 0.18 0.00 0.25 0.30 0.00 -0.21 -0.20 0.00 0.20 -0.12 0.00 -0.12 -0.25 0.00 0.14 0.12 -0.00 -0.06 -0.11 -0.00 0.08 -0.22 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.11 -0.00 0.00 -0.08 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 0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.11 -0.00 -0.00 -0.01 -0.00 -0.00 -0.37 -0.00 0.00 -0.56 0.00 0.00 -0.05 -0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.37 0.00 -0.00 0.59 -0.00 -0.00 0.16 0.00 -0.00 0.02 0.26 -0.16 -0.00 0.06 0.20 0.00 -0.13 0.02 -0.00 -0.12 0.02 -0.00 0.04 -0.06 0.00 0.16 0.07 0.00 -0.12 0.05 -0.00 -0.03 -0.09 -0.00 0.06 0.00 0.00 0.18 -0.10 -0.00 0.11 0.03 0.00 -0.02 0.23 0.00 -0.25 -0.12 -0.00 0.33 -0.06 0.00 -0.13 0.21 0.00 0.03 -0.06 -0.00 0.21 -0.02 -0.00 -0.19 -0.08 0.00 0.30 -0.10 0.00 0.18 0.22 -0.00 -0.30 -0.01 0.00 -0.19 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.06 0.00 -0.00 -0.13 0.00 0.00 -0.02 -0.00 0.00 0.11 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.02 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 -0.06 -0.00 0.00 0.72 0.00 0.00 0.15 0.00 -0.00 -0.63 -0.00 0.00 0.14 0.00 -0.00 0.06 -0.00 0.00 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.06 -0.00 0.00 -0.17 -0.00 -0.00 0.08 0.00 -0.00 -0.03 0.00 0.00 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.31 -0.00 -0.00 -0.13 -0.00 0.00 0.02 0.00 0.00 0.13 -0.00 0.00 0.85 0.00 -0.00 0.10 0.00 -0.00 0.31 0.00 0.00 0.01 0.00 -0.00 0.06 -0.00 -0.00 -0.10 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 -0.00 -0.00 0.03 -0.00 0.00 -0.11 0.00 0.00 0.08 -0.00 0.00 -0.35 -0.00 -0.00 0.52 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.23 0.00 -0.00 0.56 -0.00 0.00 -0.45 -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 0.09 0.00 -0.00 -0.14 -0.00 0.00 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.47 -0.00 0.00 0.76 0.00 -0.00 -0.41 -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 -0.13 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.00 0.11 0.00 -0.00 0.68 0.00 0.00 -0.33 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.06 0.00 -0.00 0.23 -0.00 0.00 -0.58 0.00 -0.00 0.00 -0.11 0.15 0.00 0.09 0.09 -0.00 0.01 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.00 0.00 0.03 0.03 0.00 0.08 -0.10 -0.00 -0.14 -0.14 -0.00 -0.02 0.31 -0.00 0.62 0.06 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.12 0.00 0.00 0.52 -0.14 -0.00 -0.07 -0.30 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.05 -0.00 0.10 -0.13 0.00 -0.12 -0.11 0.00 -0.08 0.18 -0.00 0.04 0.04 0.00 0.04 -0.02 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 -0.05 -0.00 0.01 0.00 0.00 0.69 -0.12 0.00 -0.10 -0.18 0.00 0.12 0.57 -0.00 -0.12 -0.01 0.00 -0.03 0.02 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.04 -0.11 -0.00 -0.04 0.05 0.00 -0.03 -0.06 0.00 -0.01 0.08 -0.00 0.01 -0.07 0.00 -0.09 0.01 -0.00 0.05 0.14 -0.00 0.10 -0.13 0.00 0.06 0.02 -0.00 0.04 0.07 0.00 0.01 -0.11 -0.00 -0.03 0.05 0.00 0.23 0.31 0.00 -0.23 -0.10 -0.00 -0.05 0.08 -0.00 0.24 -0.46 0.00 -0.24 -0.24 0.00 -0.23 0.02 0.00 0.12 -0.13 -0.00 -0.20 0.39 0.00 -0.04 0.02 0.00 -0.03 -0.05 -0.00 0.05 0.06 -0.00 -0.02 -0.05 0.00 -0.01 -0.04 0.00 -0.02 0.04 -0.00 0.01 -0.04 0.00 -0.05 0.01 -0.00 0.04 0.07 -0.00 0.07 -0.06 0.00 0.01 0.05 -0.00 -0.01 -0.03 0.00 -0.06 0.07 0.00 0.03 -0.03 -0.00 -0.27 -0.41 -0.00 0.48 0.04 0.00 -0.20 0.03 -0.00 0.19 -0.35 0.00 -0.12 -0.11 0.00 -0.13 0.05 0.00 -0.37 0.10 0.00 0.15 -0.25 -0.00 0.00 0.06 -0.00 -0.02 -0.04 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.02 0.00 -0.04 0.06 -0.00 -0.02 -0.04 0.00 0.01 0.02 -0.00 0.04 -0.05 0.00 0.03 0.00 -0.00 0.02 0.03 0.00 -0.01 -0.02 -0.00 -0.01 0.03 0.00 -0.15 -0.24 -0.00 0.17 -0.01 0.00 0.41 -0.01 0.00 -0.31 0.50 -0.00 -0.25 -0.46 0.00 -0.14 0.01 0.00 -0.02 -0.02 0.00 -0.10 0.23 0.00 0.02 0.00 -0.00 -0.02 -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 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.00 -0.02 0.05 0.00 -0.26 -0.42 -0.00 0.26 -0.02 0.00 -0.16 -0.01 -0.00 0.10 -0.16 0.00 0.13 0.21 -0.00 0.17 -0.02 -0.00 0.40 -0.03 -0.00 -0.27 0.54 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.00 -0.08 0.04 0.00 -0.04 -0.07 0.00 0.02 0.04 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.00 -0.05 -0.08 -0.00 0.03 0.01 -0.00 -0.13 0.02 0.00 0.00 0.03 0.00 0.03 0.01 -0.00 0.09 0.12 0.00 0.14 -0.05 0.00 0.31 0.05 0.00 0.01 -0.03 0.00 -0.05 -0.09 0.00 0.84 -0.00 -0.00 0.19 0.02 -0.00 0.14 -0.20 -0.00 0.04 0.03 -0.00 0.03 0.02 0.00 -0.02 0.05 0.00 0.06 -0.13 -0.00 0.15 0.03 0.00 -0.01 -0.04 0.00 -0.03 -0.03 0.00 -0.05 0.03 -0.00 0.09 0.03 0.00 0.05 -0.02 0.00 -0.06 0.01 -0.00 -0.13 -0.11 -0.00 0.04 0.07 0.00 -0.00 0.02 0.00 -0.02 -0.05 -0.00 -0.44 0.09 -0.00 -0.21 -0.06 -0.00 -0.08 0.05 -0.00 -0.25 -0.32 0.00 0.00 0.01 -0.00 0.67 0.04 -0.00 0.04 -0.07 -0.00 -0.06 0.07 -0.00 -0.04 0.03 0.00 0.04 0.06 0.00 0.20 -0.06 -0.00 -0.18 -0.05 0.00 -0.05 0.06 -0.00 0.04 0.02 -0.00 0.03 0.01 0.00 0.01 -0.02 0.00 -0.07 -0.05 -0.00 -0.01 0.11 0.00 0.05 -0.06 -0.00 0.00 -0.01 -0.00 -0.03 0.01 0.00 -0.23 -0.26 -0.00 -0.55 0.12 0.00 0.56 0.09 0.00 0.20 -0.23 0.00 -0.01 -0.05 -0.00 0.06 0.12 0.00 0.07 -0.02 -0.00 -0.03 -0.00 0.00 -0.01 -0.03 0.00 -0.06 0.02 0.00 0.07 -0.07 -0.00 0.16 0.17 -0.00 -0.10 0.21 -0.00 -0.12 -0.07 0.00 0.05 -0.03 0.00 -0.04 0.09 -0.00 0.11 -0.05 0.00 0.12 0.11 0.00 -0.02 -0.18 -0.00 -0.15 0.14 0.00 -0.07 -0.04 -0.00 0.06 0.02 -0.00 -0.20 -0.20 -0.00 0.07 -0.07 -0.00 -0.07 -0.07 0.00 0.21 -0.28 0.00 -0.35 -0.45 0.00 0.14 -0.20 -0.00 0.09 -0.05 -0.00 0.18 -0.21 -0.00 -0.01 -0.17 0.00 -0.00 0.01 -0.00 0.04 0.01 -0.00 -0.18 -0.14 0.00 -0.20 0.17 -0.00 -0.00 -0.03 0.00 0.02 0.01 -0.00 0.01 -0.03 0.00 -0.09 0.02 -0.00 0.06 -0.07 0.00 0.14 -0.00 -0.00 -0.08 -0.01 0.00 -0.05 0.02 0.00 0.02 0.04 0.00 -0.01 0.00 0.00 -0.40 0.04 0.00 -0.27 -0.03 0.00 0.06 -0.04 0.00 0.14 0.20 -0.00 -0.41 -0.00 -0.00 0.48 -0.01 -0.00 0.15 -0.20 -0.00 0.28 -0.00 -0.00 -0.03 -0.05 -0.00 0.06 -0.01 -0.00 -0.07 0.06 0.00 -0.10 -0.23 0.00 0.11 -0.01 0.00 -0.09 0.19 -0.00 -0.09 -0.15 0.00 0.16 -0.00 0.00 0.06 0.30 -0.00 -0.04 -0.09 -0.00 -0.06 -0.10 -0.00 0.05 0.01 -0.00 -0.01 0.07 0.00 0.06 0.08 0.00 -0.01 -0.00 0.00 0.29 -0.01 0.00 0.23 -0.33 0.00 0.02 0.04 -0.00 -0.58 -0.09 0.00 0.25 -0.00 -0.00 0.09 -0.12 -0.00 0.03 0.03 -0.00 -0.03 0.00 0.00 0.13 -0.02 -0.00 0.06 0.06 -0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.01 0.02 -0.00 -0.09 -0.14 0.00 -0.00 0.09 -0.00 0.04 -0.08 0.00 0.04 -0.00 -0.00 -0.04 0.06 0.00 0.01 -0.06 -0.00 -0.04 0.08 0.00 -0.20 -0.25 -0.00 -0.31 0.01 0.00 -0.30 -0.01 -0.00 -0.18 0.34 -0.00 0.26 0.50 -0.00 0.08 -0.01 0.00 -0.05 -0.06 0.00 0.15 -0.32 -0.00 -0.12 -0.02 0.00 -0.14 -0.20 -0.00 0.17 0.05 0.00 -0.07 0.14 0.00 -0.01 0.18 -0.00 0.00 -0.05 0.00 -0.03 -0.01 0.00 0.02 0.05 -0.00 0.08 -0.01 0.00 -0.10 -0.09 -0.00 -0.05 0.10 0.00 -0.04 -0.22 -0.00 0.30 -0.02 -0.00 -0.12 0.15 0.00 0.20 0.34 0.00 -0.03 0.08 0.00 -0.27 -0.07 -0.00 0.07 -0.19 0.00 -0.13 -0.22 0.00 0.03 0.11 0.00 -0.49 0.03 0.00 -0.11 0.11 0.00 0.04 -0.06 0.00 0.01 -0.03 -0.00 0.03 -0.06 -0.00 -0.02 0.21 0.00 0.04 -0.08 0.00 -0.16 0.07 -0.00 0.12 -0.10 0.00 0.06 0.06 0.00 -0.21 -0.00 -0.00 0.15 -0.01 0.00 0.01 0.03 -0.00 -0.04 -0.21 -0.00 -0.02 0.04 0.00 -0.02 0.08 0.00 -0.05 -0.12 -0.00 0.22 -0.08 -0.00 0.40 0.10 -0.00 -0.07 0.25 -0.00 0.12 0.16 0.00 -0.30 0.03 0.00 0.51 0.00 -0.00 0.12 -0.19 -0.00 -0.04 -0.01 0.00 -0.07 -0.09 -0.00 -0.08 0.07 0.00 0.14 -0.04 -0.00 -0.05 0.04 -0.00 -0.07 -0.00 -0.00 0.07 0.04 -0.00 -0.09 -0.13 0.00 0.00 0.07 -0.00 0.11 -0.04 0.00 -0.02 -0.00 -0.00 -0.11 -0.02 0.00 0.02 0.06 0.00 0.09 -0.08 -0.00 0.30 0.50 0.00 0.27 0.06 -0.00 0.15 0.01 0.00 0.04 0.13 -0.00 0.18 0.37 -0.00 0.04 -0.01 0.00 -0.10 0.09 0.00 -0.16 0.44 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.00 -0.02 -0.00 0.00 -0.01 -0.04 -0.00 0.20 0.06 -0.00 -0.17 -0.10 0.00 -0.03 0.20 -0.00 0.05 -0.10 0.00 -0.07 0.02 -0.00 -0.05 -0.06 0.00 0.10 -0.02 0.00 -0.06 0.08 0.00 0.04 -0.04 -0.00 -0.05 0.07 0.00 -0.00 -0.09 -0.00 0.03 -0.01 -0.00 0.52 -0.09 0.00 0.41 -0.49 0.00 0.15 0.05 0.00 -0.15 -0.02 -0.00 -0.12 -0.04 0.00 0.09 -0.23 -0.00 -0.04 0.02 -0.00 -0.08 0.08 0.00 0.18 -0.01 -0.00 -0.13 -0.04 0.00 0.03 -0.02 -0.00 -0.03 -0.03 0.00 -0.02 0.05 -0.00 0.05 -0.00 0.00 -0.14 0.01 -0.00 0.23 0.02 0.00 -0.19 -0.05 -0.00 0.03 0.04 0.00 0.07 0.02 -0.00 0.02 -0.11 -0.00 -0.19 -0.06 0.00 -0.51 0.03 0.00 0.10 -0.03 0.00 0.11 -0.15 0.00 0.05 -0.03 0.00 0.45 -0.07 0.00 -0.29 0.05 0.00 -0.21 0.33 0.00 0.00 0.04 -0.00 0.02 -0.06 -0.00 -0.09 0.01 0.00 0.05 0.08 0.00 -0.05 0.10 -0.00 0.14 -0.09 0.00 -0.14 0.16 -0.00 0.06 -0.06 0.00 -0.08 0.03 -0.00 0.10 -0.10 0.00 -0.16 0.07 -0.00 0.20 -0.09 -0.00 -0.17 -0.01 0.00 0.04 0.07 0.00 0.14 0.11 0.00 0.26 -0.01 -0.00 -0.23 -0.11 0.00 0.16 -0.35 0.00 0.04 -0.11 0.00 0.34 0.07 0.00 0.48 -0.06 -0.00 0.17 -0.17 -0.00 -0.03 -0.05 0.00 0.21 0.18 0.00 -0.16 -0.09 -0.00 -0.08 0.03 0.00 -0.03 0.11 -0.00 -0.14 -0.01 -0.00 0.11 0.00 0.00 -0.17 -0.13 -0.00 0.18 0.06 0.00 0.03 0.00 -0.00 -0.20 0.03 -0.00 0.10 -0.10 -0.00 0.12 -0.01 -0.00 -0.13 -0.01 0.00 -0.20 -0.48 -0.00 0.14 -0.13 -0.00 0.15 0.00 0.00 0.02 0.18 -0.00 0.06 0.29 -0.00 0.30 0.03 0.00 -0.19 -0.00 0.00 -0.03 -0.25 -0.00 0.13 -0.03 -0.00 -0.07 -0.24 -0.00 0.01 0.12 0.00 -0.04 -0.19 -0.00 0.02 -0.06 0.00 -0.14 0.05 -0.00 0.12 -0.11 0.00 -0.04 0.03 -0.00 0.03 -0.01 0.00 0.07 0.10 0.00 -0.16 -0.05 -0.00 0.16 0.18 0.00 -0.04 -0.13 -0.00 -0.05 0.27 0.00 0.27 0.27 0.00 0.02 0.13 0.00 0.17 0.07 -0.00 -0.07 0.21 -0.00 -0.02 0.09 -0.00 0.33 -0.06 0.00 0.14 -0.17 -0.00 0.28 -0.37 -0.00 0.04 0.04 -0.00 0.15 0.01 -0.00 -0.24 0.02 0.00 0.17 -0.11 -0.00 -0.15 -0.07 0.00 0.16 0.02 0.00 -0.08 -0.00 -0.00 0.12 0.10 0.00 -0.21 -0.02 -0.00 0.21 0.02 0.00 -0.02 -0.05 -0.00 -0.21 0.06 0.00 0.28 -0.06 -0.00 -0.18 0.12 0.00 0.03 -0.21 -0.00 0.31 -0.02 -0.00 -0.22 0.01 -0.00 -0.05 -0.08 0.00 -0.02 -0.16 0.00 0.05 -0.06 0.00 -0.46 -0.02 0.00 0.01 -0.29 -0.00 0.01 0.03 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.01 -0.08 -0.00 0.03 0.02 0.00 0.11 -0.07 -0.00 0.00 0.05 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.16 0.00 0.06 0.91 0.00 -0.32 -0.16 -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 0.05 0.03 -0.00 -0.05 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.16 -0.00 -0.60 -0.36 0.00 0.61 -0.33 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.09 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.04 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.98 -0.00 0.01 0.13 0.00 -0.07 -0.04 -0.00 0.00 0.00 0.00 -0.06 0.04 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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 0.04 0.01 0.00 0.65 -0.42 -0.00 0.02 0.32 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.03 0.00 -0.02 -0.31 -0.00 -0.40 -0.20 -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 0.00 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 0.00 -0.00 -0.00 0.01 -0.28 0.00 0.55 0.33 -0.00 0.62 -0.34 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 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 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.06 -0.03 -0.00 0.27 -0.18 -0.00 0.04 0.51 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.22 0.00 0.68 0.34 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.00 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.13 -0.08 -0.00 -0.02 -0.22 -0.00 -0.03 0.90 -0.00 0.25 0.15 -0.00 0.07 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.08 0.04 0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.00 -0.01 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.02 0.01 0.00 -0.42 0.27 0.00 0.06 0.76 0.00 -0.01 0.27 -0.00 0.08 0.04 -0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.00 -0.24 -0.12 -0.00 0.00 -0.00 0.00 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 178.06567 807.70989 3876.28500 4683.99489 0.99998 0.00603 -0.0 -0.00603 0.99998 0.0 0.0 -0.0 1.0 asymmetric 1 0.10723 0.02234 0.01849 2.23439 0.46559 0.38530 444047.9 126.65 171.34 321.24 343.42 386.19 573.22 585.20 593.75 657.54 681.78 711.30 718.80 830.62 859.05 883.09 950.41 1032.70 1082.96 1091.53 1122.76 1154.98 1205.56 1286.36 1292.13 1327.85 1348.66 1374.74 1437.22 1458.05 1479.71 1510.40 1532.00 1605.87 1656.67 1684.03 1724.14 1781.58 1814.26 1865.38 1897.78 1961.89 1971.24 2021.00 2025.80 2062.07 2125.72 2162.28 2188.07 2216.63 2257.18 2279.52 2336.17 4609.88 4614.85 4616.90 4627.58 4630.33 4641.33 4651.80 4652.22 0.169129 0.178519 0.179463 0.133299 -554.457152 -554.447763 -554.446818 -554.492983 112.022 39.557 97.161 0.000 0.000 2.183 0.889 2.981 41.438 0.889 2.981 31.062 110.245 33.596 22.478 1 0.601 1.958 3.703 2 0.609 1.933 3.115 3 0.649 1.806 1.932 4 0.657 1.781 1.813 5 0.673 1.731 1.606 6 0.765 1.474 0.969 7 0.772 1.456 0.938 8 0.776 1.443 0.917 9 0.815 1.345 0.775 10 0.831 1.308 0.727 11 0.850 1.262 0.672 12 0.855 1.251 0.659 13 0.934 1.080 0.490 14 0.955 1.038 0.455 15 0.973 1.003 0.427 0.486372e-61 -61.313032 -141.178473 0.302552e+17 16.480800 37.948444 0.126629e-75 -75.897467 -174.760375 1 0.233651e+01 0.368568 0.848659 2 0.171638e+01 0.234613 0.540216 3 0.884699e+00 -0.053204 -0.122508 4 0.821980e+00 -0.085139 -0.196039 5 0.720588e+00 -0.142313 -0.327688 6 0.447891e+00 -0.348828 -0.803205 7 0.436041e+00 -0.360473 -0.830019 8 0.427857e+00 -0.368701 -0.848965 9 0.373090e+00 -0.428186 -0.985934 10 0.354800e+00 -0.450017 -1.036202 11 0.334096e+00 -0.476129 -1.096328 12 0.329096e+00 -0.482678 -1.111407 13 0.264661e+00 -0.577310 -1.329305 14 0.250839e+00 -0.600604 -1.382942 15 0.239824e+00 -0.620107 -1.427850 0.787707e+02 1.896365 4.366542 1 0.288941e+01 0.460809 1.061052 2 0.228772e+01 0.359403 0.827557 3 0.151621e+01 0.180761 0.416217 4 0.146211e+01 0.164979 0.379879 5 0.137707e+01 0.138955 0.319956 6 0.117127e+01 0.068658 0.158091 7 0.116342e+01 0.065738 0.151368 8 0.115807e+01 0.063736 0.146759 9 0.112386e+01 0.050711 0.116766 10 0.111309e+01 0.046531 0.107142 11 0.110135e+01 0.041925 0.096535 12 0.109859e+01 0.040834 0.094023 13 0.106573e+01 0.027645 0.063656 14 0.105939e+01 0.025057 0.057696 15 0.105454e+01 0.023063 0.053105 0.300000e+01 0.477121 1.098612 0.933951e+08 7.970324 18.352350 0.137085e+07 6.136989 14.130940 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0018 1.1945 -0.0000 1.1945 -18.3902 -60.9200 -79.3440 2.1711 0.0000 0.0001 34.4945 -8.0352 -26.4593 2.1711 0.0000 0.0001 -11.5920 2.7787 0.0001 8.3967 -9.0169 -0.0013 0.0724 -1.4120 0.0000 0.0010 -1861.8648 -591.1007 -78.9061 6.2052 0.0025 25.6202 0.0008 -0.0000 -0.0000 -464.9180 -533.1775 -132.7599 -0.0005 -0.0007 0.8908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 3-A -554.6262813 2.021966 0. 2.000271 2.212E-9 5.158E-5 0.1691289 0.1785186 15.6423276,4.0291228,-19.6714503,14.7934139,0.0872441,-0.0155729 C01 [X(C13H8N1)] -0.2440337 0.4016416 -0.0021233 0.4752512 0.0515929 0.0017521 0.7185041 0.2232778 0.001891 -0.0002282 -0.00058 -0.0377373 0.011943 0.0697512 -0.0000922 -0.5462646 0.0340971 -0.0021832 0.0017477 0.0001088 -0.0186103 -0.6346543 -0.4732378 -0.0014011 -0.7732026 -0.405782 -0.0013105 -0.0004804 -0.0001789 0.1199602 -0.9827829 -0.7484668 -0.0018429 -0.4715679 -0.098555 -0.0011293 -0.0026552 -0.0021492 0.1115292 -0.1308652 -0.4284661 0.0008504 0.1724993 0.2302575 -0.0000894 -0.0009655 -0.0023433 -0.0138963 0.6595641 0.6640186 0.0005419 -0.0424185 0.0962233 -0.0005049 0.0026758 0.0021437 -0.0199087 0.3697597 0.0420241 0.0013266 0.8494122 0.3006782 0.0022111 -0.0010833 -0.000797 -0.0181381 -0.1564598 0.0394688 -0.0007602 -0.491786 -0.0900605 -0.0015126 0.0008176 0.0004676 0.0165281 -0.6129814 -0.3689721 -0.0014352 -0.467858 -0.6423839 0.0003794 -0.0011561 0.0007344 0.0679169 0.9531635 0.3508818 0.0024602 0.3611667 0.5833207 -0.0003655 0.0024394 -0.0004125 0.0092041 -0.8792489 -0.198865 -0.0029196 0.035783 -0.1221272 0.0007008 -0.003634 -0.0001819 0.067667 -0.4255856 -0.6691026 0.0005224 -0.0104932 0.1117042 -0.0004673 -0.0014321 -0.0029076 -0.0319665 0.7243016 0.7657677 0.0005259 -0.1445971 -0.0217327 -0.0005641 0.0032258 0.0028132 -0.0302001 0.0314747 0.0025361 -0.0003604 0.010084 0.0988127 0.0001199 -0.0003805 0.0000909 0.1265679 0.1110271 -0.0118075 -0.0000091 -0.0098042 0.0411498 0.000207 -0.0000212 0.0001968 0.1229907 0.0498159 0.0165926 -0.0003239 0.0260012 0.1137962 0.0001257 -0.0003557 0.0000868 0.1232717 0.0939449 -0.0044956 -0.0001233 -0.0274522 0.0510159 0.0001356 -0.0000566 0.0002205 0.1304334 0.1052814 0.011567 -0.0001369 -0.0040572 0.1181305 0.0000274 -0.0000865 0.0000863 0.132257 0.0727076 -0.0041641 -0.0001561 0.0032153 0.0520717 0.0002071 -0.0001781 0.0001873 0.1180857 0.0434219 0.0575591 -0.0004404 0.0299206 0.0628289 0.0002697 -0.0003545 0.0003716 0.116009 0.0896657 -0.0183618 -0.0000871 -0.0274134 0.0455648 0.000143 -0.0000613 0.0001763 0.1278553 1.0312558 0.8541795 0.002109 0.8103285 0.2177119 0.0017092 0.0022228 0.0018663 -0.2198189 289.5997867|92.0804482|196.5620881|0.6398949|-0.1127789|43.877875 0.000002736 -0.000034227 -0.000000313 -0.000119665 -0.000046291 -0.000000577 0.000082961 0.000100174 0.000004979 0.000110972 -0.000101615 0.000004229 0.000060571 0.000088204 0.000000045 -0.000030702 -0.000003387 -0.000001115 0.000101458 -0.000087588 0.000002175 -0.000105691 0.000117265 -0.000000244 0.000094969 0.000093533 -0.000001888 -0.000078090 -0.000102892 -0.000001887 -0.000028368 -0.000090267 -0.000001559 0.000020653 0.000001385 0.000001072 -0.000020299 0.000048254 -0.000000485 0.000000238 -0.000009109 -0.000000017 0.000036259 0.000009346 0.000000516 -0.000022866 -0.000031636 -0.000000388 0.000008016 0.000000597 0.000000198 -0.000011685 0.000022270 -0.000000513 0.000018298 0.000022075 0.000000942 -0.000008106 0.000003784 -0.000000314 -0.000003193 -0.000006758 0.000000023 -0.000108465 0.000006884 -0.000004882 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6433,1.6545,-.0017;.9229,.4657,-.0008;-.4975,.4895,-.0062;-2.4921,-.6902,-.01;-3.1706,-1.938,-.0088;-4.5648,-1.9994,-.0139;-5.3383,-.8198,-.0203;-4.6572,.3778,-.0213;-3.2713,.5376,-.0166;-2.5852,1.7614,-.0177;-1.1793,1.7638,-.0125;-.4144,2.9522,-.0132;.9779,2.8937,-.0078;2.7278,1.6278,.0024;1.4151,-.5007,.0039;-2.568,-2.8397,-.0039;-5.0631,-2.9639,-.0128;-6.423,-.8638,-.0242;-3.14,2.6953,-.0225;-.9207,3.913,-.0179;1.5536,3.8133,-.0084;-1.1478,-.6895,-.005; Gaussian 16 29-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C13H8N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6433,1.6545,-.0017;.9229,.4657,-.0008;-.4975,.4895,-.0062;-2.4921,-.6902,-.01;-3.1706,-1.938,-.0088;-4.5648,-1.9994,-.0139;-5.3383,-.8198,-.0203;-4.6572,.3778,-.0213;-3.2713,.5376,-.0166;-2.5852,1.7614,-.0177;-1.1793,1.7638,-.0125;-.4144,2.9522,-.0132;.9779,2.8937,-.0078;2.7278,1.6278,.0024;1.4151,-.5007,.0039;-2.568,-2.8397,-.0039;-5.0631,-2.9639,-.0128;-6.423,-.8638,-.0242;-3.14,2.6953,-.0225;-.9207,3.913,-.0179;1.5536,3.8133,-.0084;-1.1478,-.6895,-.005; chk=acridine-H.d.q1.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H.d.q1.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H.d.q1.m3.chk" Charge = 1 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 47 45 756.8561845803 22 22 22 1.00e+00 60 F 0.000000 1.390055 0.000000 2.437220 1.420536 0.000000 4.753829 3.605285 2.317366 0.000000 6.006614 4.747024 3.610853 1.420334 0.000000 7.203600 6.015964 4.768456 2.451600 1.395599 0.000000 7.407045 6.391763 5.014755 2.849150 2.439117 1.410585 0.000000 6.428549 5.580798 4.161267 2.414235 2.751926 2.379034 1.377717 0.000000 5.039883 4.194775 2.774239 1.454153 2.477603 2.847726 2.472832 1.395122 0.000000 4.229885 3.739784 2.444750 2.453417 3.745455 4.250032 3.773841 2.491475 1.403034 0.000000 2.824744 2.470697 1.445254 2.783012 4.203324 5.061907 4.896053 3.743845 2.424806 1.405904 0.000000 2.432720 2.823334 2.464162 4.193347 5.613462 6.461036 6.202642 4.962778 3.740643 2.476008 1.413385 0.000000 1.406511 2.428619 2.820808 4.988505 6.368301 7.393548 7.326952 6.171253 4.858700 3.738738 2.435275 1.393543 0.000000 1.084884 2.146712 3.420278 5.711456 6.892489 8.144927 8.429292 7.490097 6.097375 5.314769 3.909551 3.409944 2.159782 0.000000 2.167310 1.084597 2.153739 3.911814 4.805683 6.164910 6.760956 6.135596 4.800066 4.595729 3.443749 3.907736 3.422491 2.500797 0.000000 6.158958 4.807480 3.920532 2.150840 1.084534 2.166447 3.428502 3.836328 3.449719 4.601180 4.808339 6.179366 6.741310 6.928527 4.619093 0.000000 8.142804 6.898848 5.724592 3.432179 2.152690 1.085600 2.161727 3.366302 3.933315 5.335607 6.118355 7.524044 8.414589 9.043368 6.930703 2.498189 0.000000 8.450240 7.465215 6.078103 3.934745 3.425213 2.177710 1.085605 2.158595 3.449216 4.649735 5.865126 7.117951 8.300123 9.483972 7.846541 4.331901 2.501988 0.000000 4.895213 4.634454 3.442189 3.446920 4.633363 4.906133 4.145834 2.769919 2.161694 1.086185 2.170700 2.737708 4.122712 5.964156 5.564538 5.564455 5.977007 4.841978 0.000000 3.416841 3.909297 3.449555 4.863976 6.268613 6.945187 6.474066 5.143781 4.113191 2.720229 2.164715 1.085991 2.154951 4.305114 4.993725 6.950680 8.028110 7.286429 2.531397 0.000000 2.160600 3.406454 3.905675 6.053813 7.442767 8.439332 8.304398 7.097639 5.831772 4.619528 3.416062 2.148106 1.084898 2.480916 4.316229 7.826195 9.471568 9.246658 4.824930 2.476351 0.000000 3.644820 2.371151 1.346468 1.344241 2.377028 3.659474 4.192467 3.668098 2.452479 2.841346 2.453448 3.714856 4.166300 4.515615 2.569923 2.576864 4.527932 5.278033 3.927518 4.608057 5.250952 0.000000 C13H8N(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.5582,-.7951,0;2.3243,-1.4352,0;1.1239,-.6755,0;-1.1932,-.6444,0;-2.4221,-1.3566,0;-3.6445,-.6833,0;-3.6908,.7266,0;-2.4859,1.3946,0;-1.2194,.8095,0;.0035,1.4974,0;1.2051,.7675,0;2.4769,1.384,0;3.6352,.6093,0;4.4703,-1.3825,0;2.2415,-2.5166,0;-2.377,-2.4402,.0001;-4.572,-1.2474,0;-4.6399,1.2537,-.0001;.0159,2.5835,0;2.5447,2.4679,0;4.6054,1.0947,0;-.0451,-1.3436,0; 2.2343928 0.4655853 0.3852996 16 -554.777665620 2.0221 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 H H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 -0.00513 0.00978 -0.01022 0.01564 0.00527 0.03709 0.01370 0.34585 0.00420 0.03224 -0.00648 0.00604 0.00030 -0.00019 -0.00248 -0.00208 0.00368 0.00963 -0.00238 -0.00185 -0.00108 0.01567 -2.88297 5.49695 -5.74666 8.79073 2.96374 20.84762 7.70182 194.39840 2.36356 18.12090 -3.64191 3.39507 0.16796 -0.43250 -5.54013 -4.65065 8.22936 21.51602 -5.32528 -4.14200 -2.42240 2.53147 -1.02872 1.96145 -2.05055 3.13675 1.05754 7.43895 2.74820 69.36618 0.84338 6.46599 -1.29953 1.21144 0.05993 -0.15433 -1.97686 -1.65947 2.93644 7.67745 -1.90019 -1.47797 -0.86437 0.90329 -0.96166 1.83358 -1.91688 2.93227 0.98860 6.95402 2.56905 64.84433 0.78840 6.04448 -1.21481 1.13247 0.05602 -0.14426 -1.84799 -1.55129 2.74502 7.17697 -1.77632 -1.38162 -0.80803 0.84441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.004037 -0.106464 0.049180 0.006916 -0.115060 -0.054917 -0.005798 -0.660991 0.077070 -0.077355 0.027023 -0.079619 -0.041433 0.006330 -0.009718 -0.012730 0.011101 0.031711 0.000913 -0.006814 0.009229 -0.284648 -0.007275 -0.110668 0.029132 0.104874 -0.104583 0.049631 -0.002349 0.940278 0.039425 -0.122233 0.009425 -0.086168 -0.045109 -0.003210 0.013375 0.018536 -0.002367 -0.016901 0.009835 0.010539 -0.006707 -0.210044 0.011312 0.217132 -0.078312 -0.111790 0.219642 0.005286 0.008148 -0.279287 -0.116495 0.199588 -0.036448 0.165787 0.086543 -0.003120 -0.003657 -0.005806 -0.008734 -0.014810 -0.010748 -0.003725 -0.002522 0.494692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002628 0.000310 0.003606 -0.012179 -0.002023 0.007824 0.061955 -0.053353 -0.065619 0.002766 -0.000876 -0.002255 -0.002008 -0.001448 0.001320 -0.002575 0.007983 0.001227 0.006285 -0.000154 0.003307 -0.038918 -0.000001 0.000004 -0.000003 0.000000 -0.000005 -0.000001 -0.000001 -0.000010 0.000005 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 -0.000000 0.000015 -0.000000 -0.000007 0.000001 -0.000001 0.000008 -0.000003 0.000001 -0.000016 -0.000003 0.000001 -0.000001 -0.000005 -0.000001 -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000034 PT31477.300S 2020-01-29T20:50:59.000 -14.49981 -10.39059 -10.38848 -10.38554 -10.38506 -10.37012 -10.36517 -10.36350 -10.36322 -10.36263 -10.36206 -10.35600 -10.35424 -10.35149 -1.12945 -1.03845 -1.02450 -0.98199 -0.93567 -0.92456 -0.90040 -0.84050 -0.80765 -0.77831 -0.76103 -0.72727 -0.70775 -0.67569 -0.65036 -0.64417 -0.62652 -0.60705 -0.60177 -0.59846 -0.59025 -0.56298 -0.55685 -0.54679 -0.53090 -0.52330 -0.51325 -0.48774 -0.45839 -0.44351 -0.42192 -0.41107 -0.39526 -0.26733 -0.19609 -0.18281 -0.16085 -0.12690 -0.11856 -0.10753 -0.10037 -0.09432 -0.08079 -0.07636 -0.07127 -0.06378 -0.06090 -0.05695 -0.05077 -0.04583 -0.03797 -0.03628 -0.03534 -0.02195 -0.01704 -0.01437 -0.00870 -0.00500 0.00024 0.00518 0.00931 0.01375 0.01383 0.01870 0.01976 0.02095 0.02291 0.02331 0.02535 0.03207 0.03875 0.04218 0.04382 0.04934 0.04982 0.06410 0.06608 0.06791 0.07018 0.07090 0.07615 0.07676 0.08349 0.09245 0.09343 0.10090 0.10173 0.10848 0.11425 0.11533 0.12035 0.12661 0.12830 0.13764 0.14037 0.14333 0.14711 0.15321 0.15716 0.15757 0.16408 0.16683 0.16807 0.17224 0.17646 0.18262 0.18305 0.18846 0.18909 0.19615 0.20417 0.20976 0.21246 0.21931 0.22364 0.22703 0.22778 0.24540 0.25405 0.26083 0.26212 0.26597 0.27745 0.27795 0.28171 0.28321 0.28666 0.29863 0.30742 0.30876 0.30899 0.31561 0.31812 0.32710 0.33227 0.33522 0.34402 0.36331 0.36729 0.37083 0.37168 0.37619 0.37660 0.38014 0.38678 0.39245 0.39748 0.40138 0.40356 0.41176 0.41442 0.41718 0.42369 0.43468 0.43580 0.44790 0.45244 0.45648 0.46061 0.47221 0.47462 0.49073 0.49477 0.49657 0.49913 0.50155 0.50599 0.51074 0.51813 0.51896 0.52053 0.52689 0.53403 0.54257 0.55042 0.55243 0.55478 0.56204 0.56648 0.57065 0.57363 0.57560 0.58310 0.59004 0.59402 0.59962 0.60504 0.60615 0.61199 0.61564 0.62084 0.62218 0.64533 0.65022 0.65664 0.66058 0.66257 0.67294 0.67824 0.68555 0.69045 0.69919 0.71022 0.72536 0.72941 0.73335 0.73827 0.75226 0.76102 0.77229 0.78097 0.78203 0.79141 0.79237 0.79739 0.81346 0.82125 0.82675 0.83558 0.83688 0.83980 0.84553 0.85111 0.85693 0.86142 0.89261 0.91041 0.92206 0.93194 0.93753 0.94465 0.96938 0.98011 0.98200 0.98795 0.99139 1.01478 1.03137 1.06116 1.06284 1.07069 1.07690 1.08804 1.11992 1.13144 1.13572 1.14023 1.14653 1.15536 1.16040 1.16340 1.16809 1.17498 1.17908 1.18829 1.19552 1.21347 1.23114 1.23817 1.24872 1.25106 1.25586 1.27824 1.28083 1.28532 1.29322 1.29704 1.30193 1.30400 1.31298 1.32241 1.34085 1.34794 1.34828 1.35906 1.36299 1.36934 1.38235 1.38816 1.39974 1.40500 1.41484 1.42330 1.42407 1.43925 1.44428 1.46279 1.47939 1.48692 1.50616 1.51175 1.52105 1.52793 1.54016 1.55989 1.56136 1.56818 1.59619 1.60046 1.62645 1.63599 1.64145 1.65248 1.68460 1.69537 1.70744 1.72326 1.73418 1.74421 1.76579 1.76718 1.78268 1.80226 1.81518 1.82871 1.82971 1.83386 1.84312 1.85252 1.85696 1.86418 1.88027 1.88489 1.88645 1.90167 1.90502 1.91389 1.92709 1.95009 1.96761 1.98882 1.99641 2.00380 2.02946 2.03909 2.07953 2.10005 2.13580 2.14725 2.14930 2.16447 2.18646 2.18733 2.18895 2.21083 2.21225 2.23933 2.25557 2.26624 2.27451 2.30536 2.35157 2.35451 2.39039 2.40587 2.41594 2.43280 2.45368 2.45857 2.46116 2.47110 2.48062 2.50317 2.51567 2.52353 2.52672 2.53386 2.54289 2.54638 2.57388 2.57679 2.60016 2.60618 2.62292 2.62616 2.62777 2.63819 2.64500 2.65786 2.66324 2.66739 2.67921 2.68468 2.69394 2.70939 2.71820 2.74080 2.74236 2.75365 2.76513 2.76605 2.78188 2.79520 2.80480 2.81121 2.81370 2.81722 2.83228 2.83539 2.85168 2.86917 2.87269 2.88520 2.89243 2.90268 2.90727 2.91287 2.92241 2.93398 2.94370 2.94929 2.96575 2.98036 2.98478 2.99641 3.00113 3.00896 3.01711 3.02822 3.05204 3.06205 3.06540 3.08984 3.10845 3.11263 3.12016 3.13953 3.15908 3.17220 3.18308 3.19246 3.19594 3.21091 3.21553 3.23511 3.25361 3.26140 3.26918 3.26941 3.28045 3.30980 3.33061 3.35998 3.37622 3.38750 3.39368 3.39596 3.40542 3.41073 3.41896 3.45468 3.47327 3.51517 3.51713 3.53993 3.54208 3.54684 3.55344 3.56371 3.57908 3.62168 3.62415 3.62556 3.63570 3.64008 3.65137 3.65954 3.66699 3.67495 3.69073 3.71816 3.72924 3.73380 3.74276 3.78888 3.80028 3.83913 3.84031 3.85624 3.86084 3.88194 3.89811 3.93228 3.94266 3.95693 3.96255 4.02497 4.04772 4.05906 4.08341 4.10478 4.11953 4.14425 4.14875 4.16465 4.16932 4.18819 4.19268 4.20274 4.23452 4.24280 4.25982 4.27149 4.28705 4.29260 4.30738 4.31293 4.32524 4.34365 4.36041 4.36228 4.38054 4.38848 4.40582 4.42246 4.43950 4.46325 4.48323 4.50119 4.51459 4.53894 4.54710 4.60061 4.60150 4.62021 4.62895 4.66199 4.66666 4.70178 4.72356 4.78632 4.79159 4.82839 4.83705 4.83924 4.88224 4.90741 4.91528 4.98423 5.06116 5.08698 5.11926 5.14294 5.30342 5.38276 5.47003 5.52470 5.53866 5.57749 5.59870 5.64070 5.67742 5.76730 5.79250 5.86916 5.90471 6.18312 6.23405 6.27819 6.40822 6.68074 6.90293 6.93523 6.95265 6.99591 7.01414 7.04121 7.04239 7.05913 7.06145 7.06398 7.07018 7.08033 7.10696 7.15695 7.17910 7.20532 7.21164 7.21358 7.26950 7.28468 7.30646 7.31113 7.32371 7.33256 7.33569 7.34639 7.35657 7.37338 7.39855 7.41556 7.42108 7.44726 7.44984 7.47298 7.48761 7.50007 7.57424 7.62483 7.67038 7.68117 7.69137 7.72757 7.73231 7.75367 7.78486 7.81436 7.83524 7.85617 7.89485 7.93458 7.96127 7.97914 8.04732 8.06815 8.08452 8.09112 8.14870 8.17806 8.23125 8.23644 8.23934 8.25036 8.26014 8.26313 8.27653 8.27681 8.29742 8.29915 8.31425 8.32308 8.38344 8.40507 8.47094 8.50014 8.54801 8.55636 8.57163 8.62709 8.75914 9.14587 9.18794 9.29562 9.35033 9.46836 9.51015 9.52146 9.53768 9.60986 9.66615 10.20270 10.33371 10.52590 11.06246 11.31436 24.54305 24.79455 24.98545 25.10554 25.18442 25.31993 25.40887 25.49323 25.58433 25.62306 25.66101 25.80918 25.85646 36.12496 -14.49466 -10.39061 -10.38655 -10.38204 -10.37076 -10.37022 -10.36565 -10.36241 -10.36125 -10.36089 -10.35972 -10.35338 -10.35327 -10.35144 -1.12187 -1.02997 -1.01576 -0.97621 -0.92686 -0.92069 -0.88701 -0.83443 -0.80318 -0.77422 -0.74903 -0.72152 -0.70256 -0.67007 -0.64530 -0.63992 -0.62296 -0.60407 -0.59524 -0.59157 -0.58726 -0.55432 -0.55071 -0.53534 -0.52905 -0.51994 -0.49216 -0.47456 -0.43759 -0.42315 -0.41656 -0.33566 -0.25987 -0.24575 -0.19211 -0.16598 -0.14551 -0.11754 -0.11503 -0.10705 -0.09924 -0.09339 -0.07950 -0.07574 -0.06885 -0.06223 -0.05983 -0.05521 -0.04963 -0.04540 -0.03697 -0.03301 -0.02715 -0.02102 -0.01574 -0.01110 -0.00777 -0.00472 0.00138 0.00570 0.00989 0.01485 0.01590 0.02048 0.02128 0.02219 0.02475 0.02493 0.02744 0.03287 0.04022 0.04395 0.04661 0.05113 0.05383 0.06573 0.06746 0.06994 0.07157 0.07268 0.07806 0.08038 0.08500 0.09368 0.09510 0.10250 0.10419 0.11038 0.11603 0.11666 0.12286 0.12842 0.13165 0.13766 0.14289 0.14550 0.14833 0.15618 0.16108 0.16118 0.16743 0.16871 0.17015 0.17492 0.17763 0.18409 0.18508 0.19014 0.19066 0.19984 0.20541 0.21129 0.21397 0.22078 0.22634 0.22890 0.23077 0.24781 0.25535 0.26292 0.26465 0.26758 0.27934 0.27996 0.28541 0.28693 0.28942 0.30144 0.31098 0.31201 0.31246 0.32185 0.32597 0.33010 0.33554 0.33701 0.34710 0.36838 0.37108 0.37549 0.37579 0.37832 0.38051 0.38524 0.38879 0.39530 0.40122 0.41021 0.41137 0.41258 0.42021 0.42240 0.42543 0.43833 0.43868 0.45234 0.45466 0.45902 0.46372 0.47612 0.47789 0.49427 0.49769 0.50055 0.50185 0.50301 0.50827 0.51340 0.52020 0.52092 0.52283 0.53062 0.53662 0.54406 0.55201 0.55485 0.55814 0.56648 0.57160 0.57316 0.57655 0.57838 0.58780 0.59439 0.59614 0.60085 0.60792 0.60897 0.61364 0.61902 0.62342 0.62546 0.64840 0.65396 0.65947 0.66500 0.66531 0.67523 0.68042 0.68808 0.69315 0.70227 0.71300 0.72710 0.73181 0.73413 0.74183 0.75444 0.76291 0.77719 0.78416 0.78443 0.79520 0.79534 0.80014 0.81657 0.82255 0.82885 0.83796 0.84023 0.84168 0.84820 0.85311 0.86012 0.86299 0.89532 0.91349 0.92622 0.93707 0.93889 0.94653 0.97089 0.98184 0.98500 0.99345 0.99447 1.01813 1.03519 1.06580 1.06683 1.07372 1.08227 1.09073 1.12312 1.13353 1.14239 1.14259 1.14843 1.15787 1.16359 1.16845 1.17050 1.17726 1.18145 1.19350 1.20021 1.21789 1.23419 1.24356 1.25108 1.25372 1.26002 1.28067 1.28517 1.29189 1.29723 1.29938 1.30605 1.30660 1.31665 1.32477 1.34347 1.35431 1.35506 1.36734 1.36882 1.37415 1.38846 1.39577 1.40428 1.40944 1.41622 1.42796 1.42986 1.44426 1.44717 1.46875 1.48436 1.49624 1.50941 1.51488 1.52407 1.53446 1.54966 1.56572 1.57095 1.57262 1.60083 1.60722 1.63144 1.64605 1.65450 1.65635 1.68838 1.69757 1.71160 1.72605 1.73692 1.75001 1.76949 1.77218 1.78624 1.81419 1.81981 1.83350 1.83357 1.83585 1.84722 1.85606 1.86428 1.86741 1.88491 1.88732 1.89535 1.90430 1.90843 1.91533 1.93042 1.95599 1.97155 1.99637 2.00274 2.00703 2.03691 2.04346 2.08661 2.10398 2.14315 2.14949 2.15759 2.16835 2.18986 2.19314 2.19396 2.21425 2.22054 2.24614 2.26111 2.27014 2.27864 2.31754 2.35909 2.36267 2.39584 2.40945 2.42088 2.43573 2.45595 2.46491 2.46682 2.47636 2.48724 2.51081 2.51968 2.52720 2.53447 2.53903 2.55120 2.56045 2.58202 2.58634 2.60555 2.61526 2.62892 2.62908 2.63627 2.64826 2.64827 2.66563 2.67116 2.67175 2.68172 2.68886 2.69632 2.72290 2.72373 2.74302 2.74527 2.75640 2.77129 2.77945 2.78720 2.80107 2.81107 2.81641 2.81982 2.82359 2.83743 2.84553 2.85474 2.87496 2.87661 2.88907 2.89767 2.90849 2.91270 2.91562 2.93357 2.93663 2.94834 2.95814 2.96824 2.98986 2.99265 2.99938 3.00324 3.01392 3.02391 3.03448 3.06070 3.07043 3.07233 3.10132 3.11336 3.11651 3.12432 3.15373 3.16345 3.17529 3.18846 3.19631 3.20327 3.21731 3.21943 3.23733 3.25862 3.26549 3.27293 3.27621 3.28708 3.31292 3.33476 3.36378 3.38139 3.39072 3.39656 3.39911 3.40975 3.41719 3.42227 3.45759 3.47822 3.52084 3.52417 3.54355 3.54724 3.54972 3.56003 3.56900 3.58552 3.62601 3.62824 3.62893 3.63854 3.64455 3.65655 3.66291 3.66987 3.68159 3.69568 3.72254 3.73532 3.74003 3.75100 3.79418 3.80683 3.84307 3.84849 3.86064 3.86528 3.88488 3.90325 3.93767 3.94543 3.96531 3.97131 4.02669 4.05054 4.06187 4.08827 4.10764 4.12173 4.15535 4.15624 4.17137 4.17591 4.19628 4.19738 4.20513 4.24373 4.24859 4.26361 4.27267 4.29143 4.29749 4.31262 4.31695 4.32954 4.34694 4.36531 4.36577 4.38435 4.39464 4.41046 4.42417 4.44314 4.46728 4.48741 4.50831 4.52047 4.54437 4.54805 4.60357 4.60849 4.62585 4.63208 4.66668 4.67260 4.70763 4.72688 4.78996 4.79634 4.83200 4.84144 4.84420 4.88733 4.91231 4.91861 4.98811 5.06354 5.09326 5.12326 5.14813 5.30764 5.38483 5.47366 5.52783 5.54195 5.57925 5.60069 5.64356 5.67906 5.76977 5.79595 5.87163 5.90750 6.18583 6.24193 6.28348 6.41127 6.68313 6.94080 6.95642 6.96497 7.00173 7.02056 7.04747 7.05039 7.06454 7.07086 7.07648 7.08404 7.11605 7.11608 7.17330 7.19278 7.21281 7.21738 7.22198 7.27376 7.28995 7.31286 7.31527 7.32891 7.33875 7.34077 7.35082 7.36193 7.37686 7.40977 7.42582 7.42852 7.45121 7.45712 7.47760 7.48825 7.50627 7.58727 7.62901 7.67865 7.68506 7.69394 7.73444 7.73873 7.76004 7.78660 7.81603 7.83782 7.86059 7.90325 7.93713 7.96414 7.98184 8.05233 8.07298 8.08668 8.09488 8.15222 8.18035 8.23772 8.24029 8.24042 8.24982 8.25981 8.26517 8.27603 8.28041 8.29927 8.30242 8.31392 8.32526 8.38500 8.40878 8.47091 8.50244 8.54799 8.55686 8.57137 8.62673 8.76073 9.15250 9.18905 9.29613 9.35242 9.46826 9.51145 9.52180 9.53744 9.61191 9.66592 10.22406 10.35534 10.54569 11.07298 11.31875 24.54977 24.79707 24.98824 25.10554 25.18837 25.32120 25.41248 25.49517 25.58737 25.62619 25.66337 25.81258 25.85814 36.13037 3-A. -0.4876 0.8731 -0.0 0.8731 0.4876 0.0 -0.0 -0.0 1.0 -0.0087 -0.0026 0.0113 -1.173 -0.345 1.518 -0.419 -0.123 0.542 -0.391 -0.115 0.506 1 C 13 -0.0732 0.9973 0.0 0.9973 0.0732 -0.0 0.0 -0.0 1.0 -0.1107 -0.1064 0.2171 -14.854 -14.283 29.137 -5.3 -5.097 10.397 -4.955 -4.764 9.719 2 C 13 0.0 -0.0 1.0 -0.1718 0.9851 0.0 0.9851 0.1718 -0.0 -0.0783 0.0285 0.0498 -10.509 3.825 6.684 -3.75 1.365 2.385 -3.505 1.276 2.23 3 C 13 -0.0 0.0 1.0 0.9926 0.1216 -0.0 -0.1216 0.9926 -0.0 -0.1118 0.0054 0.1064 -15.001 0.728 14.273 -5.353 0.26 5.093 -5.004 0.243 4.761 4 C 13 0.9831 0.1833 0.0 -0.1833 0.9831 -0.0 -0.0 0.0 1.0 -0.1154 -0.1042 0.2196 -15.491 -13.983 29.474 -5.527 -4.99 10.517 -5.167 -4.664 9.831 5 C 13 0.9972 -0.0742 0.0 0.0 1.0E-4 1.0 0.0742 0.9972 -1.0E-4 -0.0555 0.0053 0.0502 -7.447 0.709 6.738 -2.657 0.253 2.404 -2.484 0.237 2.248 6 C 13 0.7169 -0.6972 0.0 -0.0 0.0 1.0 0.6972 0.7169 0.0 -0.0661 0.0081 0.0579 -8.864 1.093 7.77 -3.163 0.39 2.773 -2.957 0.365 2.592 7 C 13 0.9994 0.0333 0.0 -0.0 0.0 1.0 -0.0333 0.9994 -0.0 -0.6628 -0.2793 0.9421 -88.937 -37.478 126.415 -31.735 -13.373 45.108 -29.666 -12.501 42.167 8 C 13 -0.0 0.0 1.0 0.6018 0.7987 0.0 0.7987 -0.6018 0.0 -0.1165 -0.01 0.1265 -15.633 -1.344 16.977 -5.578 -0.48 6.058 -5.214 -0.448 5.663 9 C 13 -0.0613 0.9981 -0.0 0.9981 0.0613 -0.0 0.0 0.0 1.0 -0.1224 -0.0772 0.1996 -16.425 -10.357 26.783 -5.861 -3.696 9.557 -5.479 -3.455 8.934 10 C 13 0.0 0.0 1.0 0.0496 0.9988 -0.0 0.9988 -0.0496 -0.0 -0.0364 0.0094 0.0271 -4.891 1.259 3.632 -1.745 0.449 1.296 -1.631 0.42 1.212 11 C 13 0.297 0.9549 0.0 0.9549 -0.297 -0.0 0.0 -0.0 1.0 -0.0869 -0.0789 0.1658 -11.657 -10.59 22.247 -4.159 -3.779 7.938 -3.888 -3.532 7.421 12 C 13 0.403 0.9152 0.0 0.9152 -0.403 -0.0 -0.0 -0.0 1.0 -0.046 -0.0405 0.0865 -6.172 -5.441 11.613 -2.202 -1.942 4.144 -2.059 -1.815 3.874 13 C 13 0.1469 0.9892 1.0E-4 -0.0 -1.0E-4 1.0 0.9892 -0.1469 -0.0 -0.0034 -0.0031 0.0065 -1.827 -1.665 3.492 -0.652 -0.594 1.246 -0.61 -0.555 1.165 14 H 1 0.9984 -0.0569 -0.0 0.0 -0.0 1.0 0.0569 0.9984 0.0 -0.0098 -0.0037 0.0135 -5.225 -1.951 7.176 -1.865 -0.696 2.561 -1.743 -0.651 2.394 15 H 1 0.9967 0.0815 0.0 -0.0 0.0 1.0 -0.0815 0.9967 -0.0 -0.0129 -0.0058 0.0187 -6.904 -3.098 10.002 -2.464 -1.105 3.569 -2.303 -1.033 3.336 16 H 1 -0.0 0.0 1.0 -0.4214 0.9069 -0.0 0.9069 0.4214 0.0 -0.0087 -0.0061 0.0148 -4.66 -3.242 7.903 -1.663 -1.157 2.82 -1.554 -1.082 2.636 17 H 1 -0.0252 0.9997 -1.0E-4 -0.0 1.0E-4 1.0 0.9997 0.0252 0.0 -0.0169 -0.0148 0.0317 -9.034 -7.902 16.936 -3.224 -2.82 6.043 -3.013 -2.636 5.649 18 H 1 -0.0 0.0 1.0 0.8885 -0.4589 0.0 0.4589 0.8885 0.0 -0.0107 -0.0023 0.0131 -5.735 -1.245 6.979 -2.046 -0.444 2.49 -1.913 -0.415 2.328 19 H 1 1.0 0.0089 -0.0 0.0 -0.0 1.0 -0.0089 1.0 0.0 -0.0068 -0.0037 0.0105 -3.637 -1.987 5.624 -1.298 -0.709 2.007 -1.213 -0.663 1.876 20 H 1 -0.1954 0.9807 0.0 0.0 -0.0 1.0 0.9807 0.1954 -0.0 -0.0074 -0.0025 0.0099 -3.93 -1.346 5.276 -1.402 -0.48 1.883 -1.311 -0.449 1.76 21 H 1 0.0192 1.1904 -0.0000 1.1905 -18.7457 -62.0766 -80.8561 2.2621 0.0000 0.0001 35.1471 -8.1838 -26.9633 2.2621 0.0000 0.0001 -11.9641 2.7592 0.0001 8.9574 -9.5938 -0.0013 0.1540 -1.4608 0.0000 0.0011 -1884.3951 -607.2167 -88.0690 6.8756 0.0028 28.0221 0.0008 -0.0000 -0.0000 -473.1765 -545.9157 -138.0659 -0.0006 -0.0007 1.2618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A) GINC-PALADIO ZGHIDA 2020-01-29T00:00:00.000 0 acridine-H.d.q1.m3 1 3 Version=EM64L-G16RevB.01 State=3-A HF=-554.7776656 S2=2.022091 S2-1=0. S2A=2.000279 RMSD=5.811e-09 Dipole=-0.2373555,0.4037973,-0.0021041 Quadrupole=15.9059597,4.1402312,-20.0461909,15.0891556,0.0887437,-0.015923 PG=C01 [X(C13H8N1)] 0 1.6432753003 1.6545229213 -0.0016778055 0 0.9228724277 0.4657114492 -0.0008168812 0 -0.4974546986 0.48949137 -0.0061539279 0 -2.4920795278 -0.6901867557 -0.0100321526 0 -3.1705964973 -1.9379697539 -0.0088246245 0 -4.564834183 -1.9993906698 -0.0138583004 0 -5.3382626158 -0.8197645112 -0.0202945246 0 -4.6571959286 0.3778376816 -0.0213154038 0 -3.2712572596 0.5375754243 -0.0165957354 0 -2.5852275259 1.7614490636 -0.0176813851 0 -1.1793352639 1.7637596188 -0.0124668454 0 -0.4143737418 2.952242328 -0.0131693007 0 0.9779290665 2.8936957659 -0.0078292025 0 2.7278233874 1.6278281145 0.0024254695 0 1.4151192809 -0.5007369497 0.0038769819 0 -2.5680091535 -2.8396776645 -0.0038624742 0 -5.0630918221 -2.9638935063 -0.0128350481 0 -6.422968634 -0.8637627545 -0.0242226564 0 -3.1399784791 2.6952716103 -0.0225413763 0 -0.9207044345 3.9129624241 -0.0178975551 0 1.5536205298 3.8132517109 -0.0084268556 0 -1.147848527 -0.689475177 -0.0050193959