Gaussian 16 GINC-CIBELES2-200 ZGHIDA acridine-H2+.a8.q0.m1 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 46 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2+.a8.q0.m1.gjf-178361/Gau-2994.inp" -scrdir="/temporal/zghida/acridine-H2+.a8.q0.m1.gjf-178361/" chk=acridine-H2+.a8.q0.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2+.a8.q0.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 737.4894988845 21 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01686 0.01688 0.01699 0.01755 0.01788 0.01818 0.01940 0.01944 0.01979 0.01986 0.02006 0.02100 0.02112 0.02112 0.02176 0.02179 0.02319 0.02322 0.14100 0.16000 0.16000 0.16000 0.16000 0.16009 0.16071 0.16821 0.21224 0.22088 0.22738 0.23400 0.23808 0.24680 0.24883 0.25000 0.33065 0.33587 0.33630 0.33675 0.33682 0.33682 0.33772 0.35174 0.35790 0.38916 0.39000 0.39510 0.40004 0.40248 0.41151 0.43633 0.44956 0.45768 0.48452 0.50065 0.50138 0.51383 0.52882 -1.16641148e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.54674 2.71859 2.05756 2.68332 2.77215 2.51655 2.68333 2.77215 2.51655 2.54674 2.71858 2.05756 2.58269 2.05358 2.69934 2.05226 2.63628 2.63628 2.05399 2.69934 2.58269 2.05227 2.05358 2.07679 2.12559 2.08081 2.20034 1.98299 2.18225 2.11795 1.98299 2.18225 2.11795 2.20034 2.07679 2.12559 2.08080 2.08747 2.08527 2.11044 2.11145 2.10578 2.06595 2.10734 2.02665 2.14920 2.14679 2.06820 2.06819 2.02665 2.10734 2.14920 2.11145 2.06596 2.10578 2.08747 2.08527 2.11044 2.13039 -0.00044 3.14125 0.00049 -3.14115 -3.14119 0.00035 0.00008 -3.14146 -3.14156 0.00024 -0.00002 -3.14141 3.14137 -0.00016 -0.00030 3.14156 0.00004 -3.14150 3.14139 -0.00016 3.14156 0.00025 0.00042 -3.14115 -0.00027 3.14127 3.14130 -0.00035 0.00004 -3.14149 -3.14150 0.00016 0.00007 -3.14158 -3.14159 -0.00005 -0.00002 3.14138 -3.14156 -0.00016 0.00010 3.14149 -3.14130 0.00009 -0.00018 3.14144 -3.14155 0.00006 -0.00019 3.14145 3.14137 -0.00017 0.00013 -0.00023 0.00002 -0.00003 0.00006 -0.00006 -0.00003 0.00006 -0.00006 0.00013 -0.00023 0.00002 0.00007 -0.00002 -0.00003 0.00001 -0.00006 -0.00006 -0.00001 -0.00003 0.00007 0.00001 -0.00002 0.00008 -0.00009 0.00001 -0.00014 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 -0.00014 0.00008 -0.00009 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00004 0.00002 0.00002 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00008 0.00000 0.00000 -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 -0.00001 -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 0.00019 -0.00027 0.00008 -0.00027 0.00039 0.00001 -0.00027 0.00039 0.00001 0.00019 -0.00027 0.00008 0.00015 0.00000 -0.00010 0.00004 -0.00007 -0.00007 0.00005 -0.00010 0.00015 0.00004 0.00000 0.00026 -0.00017 -0.00010 -0.00014 0.00005 0.00035 -0.00040 0.00005 0.00035 -0.00040 -0.00014 0.00026 -0.00017 -0.00010 -0.00017 0.00006 0.00011 0.00010 -0.00004 -0.00006 -0.00010 0.00000 0.00010 0.00021 -0.00011 -0.00011 0.00000 -0.00010 0.00010 0.00010 -0.00006 -0.00004 -0.00017 0.00006 0.00011 0.00058 0.00000 0.00007 0.00001 0.00001 -0.00007 -0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00002 0.00004 0.00015 0.00003 0.00002 -0.00007 -0.00009 -0.00004 0.00008 -0.00011 -0.00004 0.00010 0.00003 0.00003 -0.00004 -0.00003 -0.00005 0.00004 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00008 0.00002 0.00007 0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00015 -0.00042 0.00000 0.00007 0.00004 -0.00015 0.00007 0.00004 -0.00015 0.00015 -0.00042 0.00000 0.00002 -0.00005 -0.00007 0.00003 -0.00012 -0.00012 -0.00003 -0.00007 0.00002 0.00003 -0.00005 0.00023 -0.00048 0.00025 -0.00053 0.00036 -0.00027 -0.00010 0.00036 -0.00027 -0.00010 -0.00053 0.00023 -0.00048 0.00025 0.00021 -0.00005 -0.00016 -0.00016 0.00007 0.00009 -0.00012 0.00019 -0.00008 -0.00025 0.00013 0.00013 0.00019 -0.00012 -0.00008 -0.00016 0.00009 0.00007 0.00021 -0.00005 -0.00016 0.00007 0.00019 -0.00004 -0.00033 -0.00023 -0.00010 -0.00001 0.00008 -0.00010 -0.00003 -0.00022 0.00015 -0.00004 0.00036 0.00016 0.00029 -0.00038 -0.00033 -0.00025 0.00032 0.00040 0.00029 -0.00044 -0.00005 -0.00021 -0.00018 0.00004 -0.00002 0.00020 0.00013 0.00015 -0.00009 -0.00007 0.00013 0.00005 0.00012 0.00004 -0.00009 -0.00008 -0.00001 0.00000 -0.00016 0.00003 -0.00018 0.00002 0.00009 0.00013 -0.00011 -0.00007 0.00019 0.00010 0.00015 0.00005 0.00034 -0.00069 0.00008 -0.00020 0.00043 -0.00014 -0.00020 0.00043 -0.00014 0.00034 -0.00069 0.00008 0.00017 -0.00005 -0.00017 0.00007 -0.00019 -0.00019 0.00001 -0.00017 0.00017 0.00007 -0.00005 0.00049 -0.00065 0.00015 -0.00067 0.00041 0.00008 -0.00049 0.00041 0.00008 -0.00049 -0.00067 0.00049 -0.00065 0.00016 0.00004 0.00001 -0.00005 -0.00005 0.00003 0.00002 -0.00021 0.00019 0.00002 -0.00004 0.00002 0.00002 0.00019 -0.00021 0.00002 -0.00006 0.00002 0.00003 0.00004 0.00001 -0.00005 0.00064 0.00019 0.00003 -0.00032 -0.00022 -0.00017 -0.00007 0.00009 -0.00008 -0.00005 -0.00024 0.00011 -0.00008 0.00032 0.00014 0.00034 -0.00023 -0.00030 -0.00024 0.00025 0.00031 0.00026 -0.00036 -0.00015 -0.00025 -0.00009 0.00007 0.00001 0.00016 0.00010 0.00010 -0.00005 -0.00006 0.00010 0.00003 0.00010 0.00004 -0.00006 0.00001 0.00001 0.00007 -0.00014 0.00006 -0.00020 -0.00001 0.00011 0.00015 -0.00009 -0.00005 0.00017 0.00007 0.00014 0.00004 2.54708 2.71790 2.05763 2.68312 2.77258 2.51640 2.68312 2.77258 2.51640 2.54708 2.71790 2.05763 2.58286 2.05354 2.69917 2.05234 2.63609 2.63609 2.05401 2.69917 2.58286 2.05234 2.05354 2.07728 2.12494 2.08096 2.19967 1.98340 2.18234 2.11745 1.98340 2.18233 2.11745 2.19966 2.07729 2.12494 2.08096 2.08751 2.08528 2.11040 2.11139 2.10581 2.06598 2.10712 2.02684 2.14922 2.14675 2.06822 2.06822 2.02684 2.10712 2.14922 2.11139 2.06598 2.10581 2.08751 2.08528 2.11040 2.13103 -0.00025 3.14128 0.00017 -3.14137 -3.14136 0.00028 0.00016 -3.14154 3.14158 -0.00000 0.00009 -3.14149 -3.14150 -0.00002 0.00004 3.14132 -0.00026 3.14145 -3.14155 0.00016 -3.14137 -0.00011 0.00026 -3.14140 -0.00035 3.14134 3.14131 -0.00019 0.00014 -3.14139 -3.14155 0.00010 0.00017 -3.14155 -3.14148 -0.00001 -0.00008 3.14139 -3.14155 -0.00009 -0.00003 3.14154 -3.14150 0.00008 -0.00006 3.14159 3.14154 0.00001 -0.00002 3.14152 3.14151 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000051 0.000687 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.824471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3477 1.4386 1.0888 1.42 1.467 1.3317 1.42 1.467 1.3317 1.3477 1.4386 1.0888 1.3667 1.0867 1.4284 1.086 1.3951 1.3951 1.0869 1.4284 1.3667 1.086 1.0867 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 118.9913 121.7873 119.2214 126.0701 113.6168 125.0339 121.3493 113.6168 125.0338 121.3494 126.07 118.9914 121.7874 119.2212 119.6032 119.4774 120.9194 120.977 120.6525 118.3705 120.7416 116.1183 123.1401 123.0022 118.499 118.4987 116.1184 120.7415 123.1401 120.977 118.3705 120.6524 119.6032 119.4773 120.9195 122.0623 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0251 179.9802 0.0281 -179.9746 -179.9771 0.0202 0.0043 -179.9923 180.0021 0.0136 -0.0011 -179.9896 -180.0125 -0.009 -0.0171 179.9979 0.0025 180.0054 -180.0118 -0.0089 -180.0019 0.0141 0.0239 -179.9748 -0.0153 179.9814 179.9834 -0.0199 0.0021 -179.9942 -179.9945 0.0092 0.004 -179.9991 -179.9996 -0.0027 -0.0012 179.9878 -179.9982 -0.0092 0.0059 179.9941 -179.9832 0.005 -0.0101 179.9914 180.0023 0.0037 -0.011 179.9917 179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 1.399139 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 2.473263 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 3.714540 2.432177 1.364663 0.000000 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 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 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 2.478192 0.000000 6.904831 6.294000 4.887164 3.450460 3.909220 3.430726 2.151091 1.100455 2.179042 2.694862 4.089920 5.054090 6.366707 8.004745 4.320496 2.500380 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 5.942904 4.785977 2.459346 0.000000 3.430716 3.909167 3.450463 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.694745 2.178994 1.100482 2.151193 4.320388 8.004713 7.187653 4.919041 2.459696 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 4.618690 3.438455 2.148865 1.100014 2.478182 9.558336 9.231601 7.187651 4.786297 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.807175 2.443031 3.741978 4.219151 4.618725 4.618517 5.318679 4.617881 3.908131 4.617901 5.318853 0.000000 C13H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6498,-.7793,.0036;2.4733,-1.4708,.0016;1.2175,-.7808,-.0005;-1.2176,-.7808,-.0023;-2.4734,-1.4708,-.0031;-3.6498,-.7792,.0017;-3.6497,.6466,.0042;-2.4733,1.338,.0017;-1.2175,.648,-.0019;0,1.3371,-.0028;1.2176,.6479,-.0021;2.4733,1.338,-.0013;3.6498,.6465,.0013;4.6157,-1.3055,.006;-4.6156,-1.3056,.0036;-4.6158,1.1725,.0065;-2.4595,2.4384,.0016;-.0002,2.4381,-.0026;2.4595,2.4383,-.003;4.6158,1.1727,.003;-.0001,-1.47,-.0023; 2.2990645 0.4584899 0.3822588 -14.34729 -10.25120 -10.25119 -10.22658 -10.22551 -10.22537 -10.21425 -10.21423 -10.21187 -10.21187 -10.20926 -10.20925 -10.20813 -10.20813 -0.93689 -0.86688 -0.84818 -0.80994 -0.76027 -0.75623 -0.72652 -0.67118 -0.63347 -0.60435 -0.59024 -0.55436 -0.53563 -0.49920 -0.47875 -0.47062 -0.46244 -0.43325 -0.42367 -0.42312 -0.40227 -0.39576 -0.39343 -0.37625 -0.35786 -0.32750 -0.31647 -0.26586 -0.26383 -0.26036 -0.21708 -0.18976 -0.16580 -0.08656 -0.02820 -0.00227 0.01941 0.05047 0.08262 0.09618 0.12121 0.14443 0.14537 0.15691 0.16475 0.17108 0.19699 0.22383 0.22422 0.25536 0.28803 0.29112 0.30553 0.31062 0.31671 0.34258 0.34271 0.41782 0.45319 0.46118 0.46703 0.49046 0.49615 0.50646 0.50691 0.51455 0.53906 0.54352 0.54595 0.55532 0.56927 0.57293 0.57392 0.58528 0.59168 0.59633 0.60894 0.61555 0.61797 0.62130 0.62725 0.64033 0.64648 0.66564 0.67366 0.70028 0.70872 0.71749 0.72332 0.76434 0.77412 0.80229 0.80856 0.81052 0.81435 0.81702 0.85731 0.85971 0.86615 0.90685 0.91374 0.91453 0.91782 0.95355 0.96250 0.98388 1.02250 1.04381 1.04635 1.08459 1.08799 1.11439 1.15937 1.15983 1.21069 1.22034 1.22427 1.25018 1.26650 1.27609 1.31407 1.33595 1.33954 1.34134 1.35621 1.36196 1.39675 1.40234 1.43384 1.45060 1.46296 1.47556 1.49119 1.53846 1.59705 1.66936 1.70032 1.71438 1.71899 1.73513 1.76954 1.78548 1.79933 1.80898 1.80960 1.82657 1.84017 1.85785 1.87178 1.89868 1.90457 1.91341 1.93024 1.95116 1.96099 2.01135 2.01223 2.02523 2.04136 2.08542 2.09209 2.11024 2.13960 2.18573 2.22657 2.22889 2.24827 2.26244 2.27376 2.27888 2.29868 2.31313 2.32391 2.34936 2.36742 2.36811 2.38371 2.40417 2.42613 2.42936 2.47293 2.49478 2.49761 2.51143 2.51705 2.51738 2.55548 2.55931 2.58238 2.61305 2.61513 2.65900 2.66576 2.68322 2.69864 2.71521 2.71564 2.72604 2.76938 2.83653 2.90160 2.93482 2.98390 3.00227 3.06026 3.10461 3.14225 3.15748 3.20911 3.21338 3.23848 3.29981 3.33985 3.35684 3.55908 3.74076 3.75068 4.06928 4.08334 4.09198 4.12240 4.13329 4.14750 4.23342 4.25349 4.36702 4.40004 4.45137 4.50425 4.72034 4.86459 1-A. 0.0002 4.3352 0.0076 4.3352 -62.0047 -78.8353 -82.6465 0.0000 -0.0097 -0.0182 12.4908 -4.3398 -8.1510 0.0000 -0.0097 -0.0182 0.0033 36.2149 -0.0046 0.0001 8.9984 0.1929 -0.0001 -0.2519 0.0265 -0.0049 -2586.6996 -685.1043 -84.3992 0.0151 -0.1062 -0.0002 -0.1076 -0.0112 -0.0053 -597.8496 -572.9708 -137.3409 -0.0962 -0.0712 -0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6655,1.6892,-.0016;.959,.5415,-.001;-.4567,.4313,-.0058;-2.4655,-.7496,-.0094;-3.2503,-1.933,-.0087;-4.5966,-1.9922,-.0132;-5.3485,-.7657,-.0198;-4.6882,.431,-.021;-3.2608,.483,-.016;-2.5412,1.6782,-.017;-1.147,1.7257,-.0121;-.4072,2.9477,-.0132;.9595,2.9426,-.0083;2.7543,1.6924,.0026;-5.129,-2.942,-.012;-6.4345,-.8042,-.0237;-5.2388,1.3671,-.0258;-3.092,2.6152,-.022;-.9574,3.884,-.0181;1.5213,3.8728,-.0093;-1.1342,-.7152,-.0049; 0.000000 1.347679 0.000000 2.466965 1.419954 0.000000 4.797121 3.659753 2.330164 0.000000 6.106110 4.882715 3.659754 1.419955 0.000000 7.264060 6.106109 4.797120 2.466964 1.347679 0.000000 7.431177 6.441517 5.036128 2.883097 2.401088 1.438613 0.000000 6.477128 5.648319 4.231569 2.516869 2.766957 2.424869 1.366699 0.000000 5.071773 4.220163 2.804567 1.466960 2.416037 2.812684 2.432669 1.428429 0.000000 4.206712 3.680125 2.428992 2.428991 3.680125 4.206710 3.722016 2.483024 1.395057 0.000000 2.812686 2.416035 1.466960 2.804566 4.220163 5.071771 4.884660 3.770560 2.452027 1.395058 0.000000 2.424870 2.766954 2.516868 4.231568 5.648319 6.477126 6.181024 4.965981 3.770560 2.483024 1.428429 0.000000 1.438614 2.401087 2.883097 5.036127 6.441517 7.431175 7.317225 6.181025 4.884661 3.722017 2.432669 1.366699 0.000000 1.088811 2.132527 3.449759 5.762746 7.014137 8.222675 8.467439 7.548698 6.135445 5.295523 3.901397 3.401611 2.187347 0.000000 8.222676 7.014137 5.762746 3.449760 2.132528 1.088812 2.187344 3.401609 3.901396 5.295521 6.135444 7.548697 8.467439 9.144593 0.000000 8.475095 7.514985 6.104182 3.969455 3.378420 2.188410 1.086710 2.138947 3.424862 4.617384 5.861637 7.099635 8.289129 9.521953 2.504904 0.000000 6.911788 6.252512 4.872805 3.488818 3.852882 3.420091 2.135584 1.086012 2.166584 2.715462 4.107515 5.083519 6.395353 7.999704 4.310464 2.478768 0.000000 4.846823 4.550927 3.422662 3.422663 4.550932 4.846826 4.064716 2.705325 2.138833 1.086927 2.138830 2.705321 4.064712 5.918724 5.918727 4.781683 2.483201 0.000000 3.420091 3.852880 3.488818 4.872805 6.252513 6.911788 6.395354 5.083520 4.107516 2.715464 2.166585 1.086012 2.135583 4.310465 7.999703 7.209530 4.966339 2.483197 0.000000 2.188409 3.378418 3.969454 6.104181 7.514985 8.475094 8.289130 7.099636 5.861638 4.617386 3.424863 2.138948 1.086710 2.504906 9.521952 9.228735 7.209530 4.781679 2.478767 0.000000 3.690421 2.441462 1.331700 1.331699 2.441462 3.690419 4.214609 3.734301 2.440919 2.776321 2.440919 3.734300 4.214609 4.573499 4.573499 5.301081 4.602561 3.863248 4.602561 5.301081 0.000000 C13H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.632,-.7968,.0002;2.4414,-1.4281,0;1.1651,-.8057,-.0001;-1.1651,-.8057,0;-2.4414,-1.4281,-.0001;-3.632,-.7968,.0001;-3.6586,.6416,0;-2.483,1.3385,0;-1.226,.66,0;0,1.3256,.0001;1.226,.66,.0001;2.483,1.3385,-.0001;3.6586,.6416,-.0001;4.5723,-1.3458,.0006;-4.5723,-1.3458,.0004;-4.6144,1.1587,-.0001;-2.4832,2.4245,0;0,2.4126,-.0001;2.4832,2.4245,-.0001;4.6144,1.1587,-.0003;0,-1.4507,-.0002; 2.3239782 0.4615335 0.3850617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 0.013350719 -0.020158870 0.000055018 -0.010884026 0.028153580 -0.000112689 -0.021333033 -0.074331145 -0.000023499 0.075336267 -0.017493370 0.000167348 -0.019288614 0.023230874 0.000042445 0.011147680 -0.021449759 0.000089477 -0.012975152 0.005483824 -0.000152915 -0.003465828 0.009648990 -0.000165423 -0.023822680 0.014270110 0.000019542 0.003473539 -0.005942404 0.000096614 -0.000959779 0.027771793 -0.000016980 -0.006721226 0.007737982 -0.000115264 0.001430875 0.014040977 0.000033012 -0.007038843 -0.000250191 0.000000304 0.003608183 0.006040037 -0.000029680 0.008605068 0.000883343 0.000036247 0.003657468 -0.008789002 0.000104715 0.005401633 -0.009132348 -0.000000764 0.005915651 -0.007482722 0.000090473 -0.004937058 -0.007117902 -0.000059667 -0.020500842 0.034886203 -0.000058314 0.075336267 0.017517679 11 -554.130563832 PT1582.500S 2020-01-31T16:50:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.119088 -0.023297 0.209942 0.209919 -0.023285 -0.119103 -0.085041 -0.124895 0.121267 -0.143211 0.121244 -0.124869 -0.085054 0.110655 0.110658 0.098961 0.096099 0.116754 0.096101 0.098962 -0.542720 -0.00000 -14.34172 -10.24969 -10.24969 -10.22594 -10.22589 -10.22293 -10.21128 -10.21128 -10.20688 -10.20688 -10.20658 -10.20658 -10.20585 -10.20585 -0.95929 -0.86504 -0.85558 -0.80978 -0.76319 -0.75532 -0.72977 -0.67079 -0.64349 -0.60105 -0.58646 -0.55890 -0.54420 -0.49996 -0.48257 -0.47957 -0.45661 -0.44039 -0.42999 -0.41823 -0.40295 -0.39975 -0.39646 -0.37449 -0.36735 -0.33855 -0.31609 -0.26737 -0.26402 -0.25627 -0.21928 -0.17556 -0.15048 -0.08232 -0.03436 0.00386 0.03026 0.05204 0.08786 0.10128 0.12804 0.14524 0.14886 0.15878 0.16610 0.17663 0.20336 0.22006 0.23769 0.25502 0.29324 0.29831 0.30352 0.31469 0.32525 0.34607 0.35383 0.41295 0.44724 0.46463 0.46667 0.48971 0.50209 0.50819 0.51013 0.51527 0.54246 0.54708 0.55115 0.55939 0.57095 0.57252 0.57570 0.58751 0.59149 0.59862 0.61095 0.61814 0.61988 0.62787 0.62787 0.64728 0.66052 0.67433 0.67637 0.71627 0.71920 0.71933 0.72728 0.75939 0.78355 0.80680 0.81297 0.81682 0.82023 0.82356 0.86287 0.86497 0.87041 0.91471 0.92240 0.92448 0.92755 0.95217 0.96961 0.98785 1.02590 1.04217 1.05172 1.08363 1.08490 1.11195 1.16006 1.16877 1.21516 1.22105 1.23483 1.25102 1.27131 1.28359 1.31927 1.33282 1.34854 1.34872 1.35374 1.36128 1.38899 1.39983 1.42958 1.45572 1.48513 1.48840 1.49824 1.54962 1.60563 1.65705 1.69782 1.71983 1.74105 1.74371 1.78778 1.79379 1.80178 1.80308 1.80723 1.83303 1.83828 1.87961 1.88966 1.90731 1.91058 1.91803 1.94116 1.94697 1.95843 2.00604 2.01830 2.03189 2.03671 2.07893 2.08775 2.11625 2.15709 2.19816 2.19960 2.20404 2.26162 2.26622 2.28516 2.29595 2.32676 2.33376 2.34314 2.37510 2.39185 2.39358 2.40124 2.41015 2.43531 2.46300 2.49487 2.50903 2.51474 2.52026 2.52089 2.53173 2.56303 2.59810 2.60177 2.61904 2.61998 2.67080 2.67315 2.69975 2.72202 2.73168 2.73628 2.74048 2.77141 2.86285 2.90795 2.93750 3.01520 3.06604 3.10543 3.13045 3.16941 3.17658 3.23695 3.23871 3.29297 3.32753 3.36966 3.39615 3.56326 3.76180 3.76651 4.06882 4.09043 4.10755 4.12665 4.14017 4.15294 4.23631 4.33415 4.37151 4.41205 4.50392 4.52807 4.72526 4.87514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.117129 -0.031498 0.235402 0.235401 -0.031498 -0.117130 -0.091267 -0.116379 0.107406 -0.153605 0.107406 -0.116379 -0.091267 0.111652 0.111651 0.097776 0.096382 0.111529 0.096382 0.097777 -0.542612 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 4.2255 0.0008 4.2255 -62.0477 -78.7815 -82.3188 -0.0000 -0.0004 -0.0031 12.3350 -4.3988 -7.9362 -0.0000 -0.0004 -0.0031 0.0003 35.1314 -0.0000 0.0001 9.0676 0.0089 0.0000 -0.6029 0.0040 -0.0008 -2563.8967 -678.0847 -83.8837 -0.0006 -0.0044 -0.0002 -0.0136 -0.0006 -0.0016 -590.2822 -567.8511 -135.3979 -0.0354 -0.0019 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -554.1305638 8.543E-9 1.169E-4 5.9753743,-0.0751433,-5.900231,5.4354051,0.027301,-0.0001992 C01 [X(C13H7N1)] -0.8424808 1.4331324 -0.0071176 -0.000170398 0.000421194 -0.000011171 0.000016508 -0.000272779 0.000003981 0.000142294 0.000003251 0.000008191 -0.000072463 -0.000123485 -0.000030159 0.000230539 -0.000146425 0.000012203 -0.000285846 0.000353225 0.000002898 0.000077580 -0.000268722 -0.000005429 0.000046261 0.000043421 0.000002373 0.000079922 0.000157252 0.000008940 -0.000005895 0.000010957 -0.000001169 -0.000176098 0.000006631 -0.000009294 -0.000060578 -0.000019174 -0.000001349 0.000197861 -0.000198622 0.000007309 0.000016036 -0.000051610 -0.000001834 0.000037591 -0.000039183 -0.000003783 0.000019245 -0.000000727 0.000003227 -0.000004863 0.000010556 -0.000001037 0.000004164 -0.000007650 0.000002564 -0.000006957 0.000009301 -0.000001926 -0.000008930 -0.000017102 0.000004171 -0.000075974 0.000129692 0.000011295 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6655,1.6892,-.0016;.959,.5415,-.001;-.4567,.4313,-.0058;-2.4655,-.7496,-.0094;-3.2503,-1.933,-.0087;-4.5966,-1.9922,-.0132;-5.3485,-.7657,-.0198;-4.6882,.431,-.021;-3.2608,.483,-.016;-2.5412,1.6782,-.017;-1.147,1.7257,-.0121;-.4072,2.9477,-.0132;.9595,2.9426,-.0083;2.7543,1.6924,.0026;-5.129,-2.942,-.012;-6.4345,-.8042,-.0237;-5.2388,1.3671,-.0258;-3.092,2.6152,-.022;-.9574,3.884,-.0181;1.5213,3.8728,-.0093;-1.1342,-.7152,-.0049; Gaussian 16 GINC-CIBELES2-200 ZGHIDA acridine-H2+.a8.q0.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6655,1.6892,-.0016;.959,.5415,-.001;-.4567,.4313,-.0058;-2.4655,-.7496,-.0094;-3.2503,-1.933,-.0087;-4.5966,-1.9922,-.0132;-5.3485,-.7657,-.0198;-4.6882,.431,-.021;-3.2608,.483,-.016;-2.5412,1.6782,-.017;-1.147,1.7257,-.0121;-.4072,2.9477,-.0132;.9595,2.9426,-.0083;2.7543,1.6924,.0026;-5.129,-2.942,-.012;-6.4345,-.8042,-.0237;-5.2388,1.3671,-.0258;-3.092,2.6152,-.022;-.9574,3.884,-.0181;1.5213,3.8728,-.0093;-1.1342,-.7152,-.0049; acridine-H2+.a8.q0.m1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3477 1.4386 1.0888 1.42 1.467 1.3317 1.42 1.467 1.3317 1.3477 1.4386 1.0888 1.3667 1.0867 1.4284 1.086 1.3951 1.3951 1.0869 1.4284 1.3667 1.086 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 118.9913 121.7873 119.2214 126.0701 113.6168 125.0339 121.3493 113.6168 125.0338 121.3494 126.07 118.9914 121.7874 119.2212 119.6032 119.4774 120.9194 120.977 120.6525 118.3705 120.7416 116.1183 123.1401 123.0022 118.499 118.4987 116.1184 120.7415 123.1401 120.977 118.3705 120.6524 119.6032 119.4773 120.9195 122.0623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0251 179.9802 0.0281 -179.9746 -179.9771 0.0202 0.0043 -179.9923 -179.9979 0.0136 -0.0011 -179.9896 179.9875 -0.009 -0.0171 179.9979 0.0025 -179.9946 179.9882 -0.0089 179.9981 0.0141 0.0239 -179.9748 -0.0153 179.9814 179.9834 -0.0199 0.0021 -179.9942 -179.9945 0.0092 0.004 -179.9991 -179.9996 -0.0027 -0.0012 179.9878 -179.9982 -0.0092 0.0059 179.9941 -179.9832 0.005 -0.0101 179.9914 -179.9977 0.0037 -0.011 179.9917 179.9875 -0.0097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00556 0.00986 0.01150 0.01383 0.01612 0.01666 0.01873 0.01875 0.02175 0.02259 0.02290 0.02349 0.02446 0.02598 0.02920 0.02985 0.03285 0.03446 0.09894 0.10582 0.10610 0.11245 0.11421 0.11653 0.12059 0.12122 0.14071 0.16164 0.17682 0.17925 0.18402 0.18965 0.18994 0.19275 0.21142 0.22793 0.27619 0.33622 0.34086 0.34873 0.35070 0.35827 0.35953 0.35956 0.36036 0.36148 0.36395 0.37290 0.39009 0.42629 0.44690 0.50395 0.51031 0.52272 0.52613 0.53118 0.56302 Angle between quadratic step and forces= 35.58 degrees. 1 2 0.00026015 0.00000018 0.00000011 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.54674 2.71859 2.05756 2.68332 2.77215 2.51655 2.68333 2.77215 2.51655 2.54674 2.71858 2.05756 2.58269 2.05358 2.69934 2.05226 2.63628 2.63628 2.05399 2.69934 2.58269 2.05227 2.05358 2.07679 2.12559 2.08081 2.20034 1.98299 2.18225 2.11795 1.98299 2.18225 2.11795 2.20034 2.07679 2.12559 2.08080 2.08747 2.08527 2.11044 2.11145 2.10578 2.06595 2.10734 2.02665 2.14920 2.14679 2.06820 2.06819 2.02665 2.10734 2.14920 2.11145 2.06596 2.10578 2.08747 2.08527 2.11044 2.13039 -0.00044 3.14125 0.00049 -3.14115 -3.14119 0.00035 0.00008 -3.14146 -3.14156 0.00024 -0.00002 -3.14141 3.14137 -0.00016 -0.00030 3.14156 0.00004 -3.14150 3.14139 -0.00016 3.14156 0.00025 0.00042 -3.14115 -0.00027 3.14127 3.14130 -0.00035 0.00004 -3.14149 -3.14150 0.00016 0.00007 -3.14158 -3.14159 -0.00005 -0.00002 3.14138 -3.14156 -0.00016 0.00010 3.14149 -3.14130 0.00009 -0.00018 3.14144 -3.14155 0.00006 -0.00019 3.14145 3.14137 -0.00017 0.00013 -0.00023 0.00002 -0.00003 0.00006 -0.00006 -0.00003 0.00006 -0.00006 0.00013 -0.00023 0.00002 0.00007 -0.00002 -0.00003 0.00001 -0.00006 -0.00006 -0.00001 -0.00003 0.00007 0.00001 -0.00002 0.00008 -0.00009 0.00001 -0.00014 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 -0.00014 0.00008 -0.00009 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00004 0.00002 0.00002 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00008 0.00000 0.00000 -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 -0.00001 -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 0.00045 -0.00091 0.00007 -0.00006 0.00037 -0.00019 -0.00006 0.00037 -0.00019 0.00045 -0.00090 0.00007 0.00022 -0.00005 -0.00013 0.00003 -0.00016 -0.00016 -0.00003 -0.00013 0.00022 0.00003 -0.00005 0.00055 -0.00089 0.00034 -0.00080 0.00047 0.00005 -0.00052 0.00047 0.00006 -0.00053 -0.00080 0.00054 -0.00089 0.00035 0.00010 0.00003 -0.00013 -0.00008 -0.00000 0.00008 -0.00024 0.00017 0.00006 -0.00002 0.00001 0.00001 0.00017 -0.00024 0.00006 -0.00008 0.00008 0.00000 0.00010 0.00003 -0.00013 0.00073 0.00043 0.00034 -0.00049 -0.00044 -0.00040 -0.00035 -0.00007 -0.00013 -0.00004 -0.00024 0.00002 -0.00018 0.00022 0.00016 0.00030 0.00003 -0.00004 -0.00009 0.00021 0.00016 0.00003 -0.00025 -0.00041 -0.00044 0.00026 0.00032 0.00029 0.00034 -0.00004 -0.00010 -0.00010 -0.00016 -0.00007 -0.00002 -0.00001 0.00005 0.00002 0.00021 -0.00003 0.00016 -0.00010 0.00010 -0.00029 -0.00009 0.00017 0.00015 -0.00004 -0.00006 0.00019 0.00014 0.00022 0.00017 0.00045 -0.00091 0.00007 -0.00006 0.00037 -0.00019 -0.00006 0.00037 -0.00019 0.00045 -0.00090 0.00007 0.00022 -0.00005 -0.00013 0.00003 -0.00016 -0.00016 -0.00003 -0.00013 0.00022 0.00003 -0.00005 0.00055 -0.00089 0.00034 -0.00080 0.00047 0.00005 -0.00052 0.00047 0.00006 -0.00053 -0.00080 0.00054 -0.00089 0.00035 0.00010 0.00003 -0.00013 -0.00008 -0.00000 0.00008 -0.00024 0.00017 0.00006 -0.00002 0.00001 0.00001 0.00017 -0.00024 0.00006 -0.00008 0.00008 0.00000 0.00010 0.00003 -0.00013 0.00073 0.00043 0.00034 -0.00049 -0.00044 -0.00040 -0.00035 -0.00007 -0.00013 -0.00004 -0.00024 0.00002 -0.00018 0.00022 0.00016 0.00030 0.00003 -0.00004 -0.00009 0.00021 0.00016 0.00003 -0.00025 -0.00041 -0.00044 0.00026 0.00032 0.00029 0.00034 -0.00004 -0.00010 -0.00009 -0.00016 -0.00007 -0.00002 -0.00001 0.00005 0.00002 0.00021 -0.00003 0.00016 -0.00010 0.00010 -0.00029 -0.00009 0.00017 0.00015 -0.00004 -0.00006 0.00019 0.00014 0.00022 0.00017 2.54719 2.71768 2.05763 2.68326 2.77252 2.51636 2.68326 2.77252 2.51636 2.54719 2.71768 2.05763 2.58290 2.05353 2.69921 2.05230 2.63612 2.63612 2.05396 2.69921 2.58290 2.05230 2.05353 2.07734 2.12470 2.08115 2.19954 1.98346 2.18231 2.11742 1.98346 2.18231 2.11742 2.19954 2.07734 2.12470 2.08115 2.08757 2.08530 2.11031 2.11137 2.10578 2.06604 2.10710 2.02682 2.14926 2.14677 2.06821 2.06821 2.02682 2.10710 2.14926 2.11137 2.06604 2.10578 2.08757 2.08530 2.11031 2.13112 -0.00001 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 -0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000051 0.000896 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.195602e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3477 1.4386 1.0888 1.42 1.467 1.3317 1.42 1.467 1.3317 1.3477 1.4386 1.0888 1.3667 1.0867 1.4284 1.086 1.3951 1.3951 1.0869 1.4284 1.3667 1.086 1.0867 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 118.9913 121.7873 119.2214 126.0701 113.6168 125.0339 121.3493 113.6168 125.0338 121.3494 126.07 118.9914 121.7874 119.2212 119.6032 119.4774 120.9194 120.977 120.6525 118.3705 120.7416 116.1183 123.1401 123.0022 118.499 118.4987 116.1184 120.7415 123.1401 120.977 118.3705 120.6524 119.6032 119.4773 120.9195 122.0623 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0251 179.9802 0.0281 -179.9746 -179.9771 0.0202 0.0043 -179.9923 180.0021 0.0136 -0.0011 -179.9896 179.9875 -0.009 -0.0171 179.9979 0.0025 -179.9946 179.9882 -0.0089 -180.0019 0.0141 0.0239 -179.9748 -0.0153 179.9814 179.9834 -0.0199 0.0021 -179.9942 -179.9945 0.0092 0.004 -179.9991 -179.9996 -0.0027 -0.0012 179.9878 180.0018 -0.0092 0.0059 179.9941 -179.9832 0.005 -0.0101 179.9914 180.0023 0.0037 -0.011 179.9917 179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 46 740.8341186450 21 21 21 1.00e+00 60 F 0.000000 1.347679 0.000000 2.466965 1.419954 0.000000 4.797121 3.659753 2.330164 0.000000 6.106110 4.882715 3.659754 1.419955 0.000000 7.264060 6.106109 4.797120 2.466964 1.347679 0.000000 7.431177 6.441517 5.036128 2.883097 2.401088 1.438613 0.000000 6.477128 5.648319 4.231569 2.516869 2.766957 2.424869 1.366699 0.000000 5.071773 4.220163 2.804567 1.466960 2.416037 2.812684 2.432669 1.428429 0.000000 4.206712 3.680125 2.428992 2.428991 3.680125 4.206710 3.722016 2.483024 1.395057 0.000000 2.812686 2.416035 1.466960 2.804566 4.220163 5.071771 4.884660 3.770560 2.452027 1.395058 0.000000 2.424870 2.766954 2.516868 4.231568 5.648319 6.477126 6.181024 4.965981 3.770560 2.483024 1.428429 0.000000 1.438614 2.401087 2.883097 5.036127 6.441517 7.431175 7.317225 6.181025 4.884661 3.722017 2.432669 1.366699 0.000000 1.088811 2.132527 3.449759 5.762746 7.014137 8.222675 8.467439 7.548698 6.135445 5.295523 3.901397 3.401611 2.187347 0.000000 8.222676 7.014137 5.762746 3.449760 2.132528 1.088812 2.187344 3.401609 3.901396 5.295521 6.135444 7.548697 8.467439 9.144593 0.000000 8.475095 7.514985 6.104182 3.969455 3.378420 2.188410 1.086710 2.138947 3.424862 4.617384 5.861637 7.099635 8.289129 9.521953 2.504904 0.000000 6.911788 6.252512 4.872805 3.488818 3.852882 3.420091 2.135584 1.086012 2.166584 2.715462 4.107515 5.083519 6.395353 7.999704 4.310464 2.478768 0.000000 4.846823 4.550927 3.422662 3.422663 4.550932 4.846826 4.064716 2.705325 2.138833 1.086927 2.138830 2.705321 4.064712 5.918724 5.918727 4.781683 2.483201 0.000000 3.420091 3.852880 3.488818 4.872805 6.252513 6.911788 6.395354 5.083520 4.107516 2.715464 2.166585 1.086012 2.135583 4.310465 7.999703 7.209530 4.966339 2.483197 0.000000 2.188409 3.378418 3.969454 6.104181 7.514985 8.475094 8.289130 7.099636 5.861638 4.617386 3.424863 2.138948 1.086710 2.504906 9.521952 9.228735 7.209530 4.781679 2.478767 0.000000 3.690421 2.441462 1.331700 1.331699 2.441462 3.690419 4.214609 3.734301 2.440919 2.776321 2.440919 3.734300 4.214609 4.573499 4.573499 5.301081 4.602561 3.863248 4.602561 5.301081 0.000000 C13H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.632,-.7968,.0002;2.4414,-1.4281,0;1.1651,-.8057,-.0001;-1.1651,-.8057,0;-2.4414,-1.4281,-.0001;-3.632,-.7968,.0001;-3.6586,.6416,0;-2.483,1.3385,0;-1.226,.66,0;0,1.3256,.0001;1.226,.66,.0001;2.483,1.3385,-.0001;3.6586,.6416,-.0001;4.5723,-1.3458,.0006;-4.5723,-1.3458,.0004;-4.6144,1.1587,-.0001;-2.4832,2.4245,0;0,2.4126,-.0001;2.4832,2.4245,-.0001;4.6144,1.1587,-.0003;0,-1.4507,-.0002; 2.3239782 0.4615335 0.3850617 1 -554.130563832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=462680066. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.39D-14 1.52D-09 XBig12= 3.32D+04 1.81D+02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.39D-14 1.52D-09 XBig12= 6.81D+04 8.17D+01. 63 vectors produced by pass 2 Test12= 1.39D-14 1.52D-09 XBig12= 8.23D+02 5.07D+00. 63 vectors produced by pass 3 Test12= 1.39D-14 1.52D-09 XBig12= 3.46D+00 3.02D-01. 63 vectors produced by pass 4 Test12= 1.39D-14 1.52D-09 XBig12= 8.58D-03 1.34D-02. 61 vectors produced by pass 5 Test12= 1.39D-14 1.52D-09 XBig12= 9.46D-06 4.25D-04. 23 vectors produced by pass 6 Test12= 1.39D-14 1.52D-09 XBig12= 7.09D-09 1.16D-05. 3 vectors produced by pass 7 Test12= 1.39D-14 1.52D-09 XBig12= 4.53D-12 2.76D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 1.52D-09 XBig12= 3.86D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 403 with 66 vectors. Isotropic polarizability for W= 0.000000 184.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1989.900S 2020-01-31T16:54:29.000 -14.34172 -10.24969 -10.24969 -10.22594 -10.22589 -10.22293 -10.21128 -10.21128 -10.20688 -10.20688 -10.20658 -10.20658 -10.20585 -10.20585 -0.95929 -0.86504 -0.85558 -0.80978 -0.76319 -0.75532 -0.72977 -0.67079 -0.64349 -0.60105 -0.58646 -0.55890 -0.54420 -0.49996 -0.48257 -0.47957 -0.45661 -0.44039 -0.42999 -0.41823 -0.40295 -0.39975 -0.39646 -0.37449 -0.36735 -0.33855 -0.31609 -0.26737 -0.26402 -0.25627 -0.21928 -0.17556 -0.15048 -0.08232 -0.03436 0.00386 0.03026 0.05204 0.08786 0.10128 0.12804 0.14524 0.14886 0.15878 0.16610 0.17663 0.20336 0.22006 0.23769 0.25502 0.29324 0.29831 0.30352 0.31469 0.32525 0.34607 0.35383 0.41295 0.44724 0.46463 0.46667 0.48971 0.50209 0.50819 0.51013 0.51527 0.54246 0.54708 0.55115 0.55939 0.57095 0.57252 0.57570 0.58751 0.59149 0.59862 0.61095 0.61814 0.61988 0.62787 0.62787 0.64728 0.66052 0.67433 0.67637 0.71627 0.71920 0.71933 0.72728 0.75939 0.78355 0.80680 0.81297 0.81682 0.82023 0.82356 0.86287 0.86497 0.87041 0.91471 0.92240 0.92448 0.92755 0.95217 0.96961 0.98785 1.02590 1.04217 1.05172 1.08363 1.08490 1.11195 1.16006 1.16877 1.21516 1.22105 1.23483 1.25102 1.27131 1.28359 1.31927 1.33282 1.34854 1.34872 1.35374 1.36128 1.38899 1.39983 1.42958 1.45572 1.48513 1.48840 1.49824 1.54962 1.60563 1.65705 1.69782 1.71983 1.74105 1.74371 1.78778 1.79379 1.80178 1.80308 1.80723 1.83303 1.83828 1.87961 1.88966 1.90731 1.91058 1.91803 1.94116 1.94697 1.95843 2.00604 2.01830 2.03189 2.03671 2.07893 2.08775 2.11625 2.15709 2.19816 2.19960 2.20404 2.26162 2.26622 2.28516 2.29595 2.32676 2.33376 2.34314 2.37510 2.39185 2.39358 2.40124 2.41015 2.43531 2.46300 2.49487 2.50903 2.51474 2.52026 2.52089 2.53173 2.56303 2.59810 2.60177 2.61904 2.61998 2.67080 2.67315 2.69975 2.72202 2.73168 2.73628 2.74048 2.77141 2.86285 2.90795 2.93750 3.01520 3.06604 3.10543 3.13045 3.16941 3.17658 3.23695 3.23871 3.29297 3.32753 3.36966 3.39615 3.56326 3.76180 3.76651 4.06882 4.09043 4.10755 4.12665 4.14017 4.15294 4.23631 4.33415 4.37151 4.41205 4.50392 4.52807 4.72526 4.87514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.117129 -0.031498 0.235402 0.235401 -0.031499 -0.117129 -0.091268 -0.116378 0.107406 -0.153605 0.107406 -0.116379 -0.091268 0.111651 0.111651 0.097777 0.096382 0.111529 0.096382 0.097777 -0.542612 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N -0.005477 -0.031498 0.235402 0.235401 -0.031499 -0.005478 0.006509 -0.019996 0.107406 -0.042076 0.107406 -0.019996 0.006509 -0.542612 -0.00000 373.405 0.000 134.253 0.002 0.002 45.414 3740.465 0.002 284.658 0.069 0.011 72.792 -2.2421 -0.0007 0.0006 0.0007 2.1299 4.3317 90.8836 102.1625 202.5486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.8836 102.1625 202.5486 203.9177 241.6266 373.1231 407.4788 416.2165 436.0723 474.8143 507.4713 531.3000 533.0856 544.5302 584.0233 640.6220 690.4274 725.9157 743.8048 749.8642 777.9165 820.5691 855.2419 864.5682 871.8017 872.3906 899.1998 963.9510 967.3369 1031.3435 1032.9697 1071.1698 1154.9025 1160.9377 1177.6176 1185.7249 1262.8052 1288.7083 1308.2505 1319.1387 1334.4570 1372.2353 1433.5836 1440.5011 1497.1647 1532.5091 1555.3293 1572.9331 1646.5168 1678.7976 3151.8291 3152.2656 3179.4413 3180.2982 3184.2775 3198.8386 3199.9177 4.9053 4.6856 6.4595 3.5223 5.2646 6.6605 6.6475 7.7168 2.7942 3.6929 6.5940 7.8325 3.9802 3.4310 9.8494 6.0855 1.4056 3.8527 7.2361 1.9351 2.1470 5.9496 6.7717 1.3416 1.4397 6.8964 1.7194 1.3819 1.3217 2.5503 2.6490 3.2512 1.4976 2.2041 1.3065 1.6292 2.9032 2.4789 1.9809 1.6892 2.1761 7.3387 4.8436 1.9790 3.0926 7.8290 7.5804 6.8643 6.1286 7.2180 1.0861 1.0863 1.0876 1.0872 1.0902 1.0970 1.0966 0.0239 0.0288 0.1561 0.0863 0.1811 0.5463 0.6503 0.7876 0.3131 0.4905 1.0005 1.3027 0.6664 0.5994 1.9793 1.4715 0.3948 1.1962 2.3587 0.6411 0.7655 2.3603 2.9183 0.5908 0.6447 3.0924 0.8191 0.7566 0.7287 1.5982 1.6653 2.1979 1.1769 1.7503 1.0675 1.3495 2.7277 2.4256 1.9976 1.7318 2.2832 8.1419 5.8649 2.4195 4.0843 10.8334 10.8041 10.0061 9.7891 11.9857 6.3566 6.3599 6.4778 6.4786 6.5127 6.6134 6.6158 2.3819 0.0000 0.0000 3.2394 3.2060 7.9231 164.3460 0.0596 0.7020 0.0002 175.1747 143.4170 0.0004 1.7557 1.1947 2.5404 0.0000 0.0001 3.6684 71.5322 6.8508 79.6095 3.1245 12.3128 0.0100 258.5427 14.0511 4.9840 0.0000 18.4817 1.2987 156.0042 32.0252 11.0237 0.0186 6.9835 155.4258 0.1646 1.8521 73.5355 0.0012 0.1425 7.6755 42.4377 0.0528 76.3512 1.0488 136.1393 7.1046 0.1579 30.8477 4.3847 0.0099 37.5679 0.1105 46.8842 17.4715 -0.00 -0.00 0.23 -0.00 -0.00 -0.00 -0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 -0.00 -0.00 0.00 -0.00 0.23 0.00 -0.00 0.20 -0.00 -0.00 0.01 0.00 0.00 -0.14 -0.00 0.00 -0.19 -0.00 0.00 -0.14 0.00 -0.00 0.01 0.00 -0.00 0.20 -0.00 -0.00 0.43 0.00 -0.00 0.43 -0.00 -0.00 0.35 -0.00 -0.00 0.01 -0.00 0.00 -0.22 0.00 -0.00 0.01 0.00 -0.00 0.35 0.00 0.00 -0.20 -0.00 0.00 0.16 -0.00 0.00 0.25 0.00 0.00 0.07 0.00 -0.00 -0.07 -0.00 0.00 -0.25 -0.00 -0.00 -0.16 -0.00 0.00 0.14 0.00 0.00 0.23 -0.00 -0.00 0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.00 -0.00 -0.23 -0.00 -0.00 -0.14 -0.00 0.00 0.30 -0.00 -0.00 -0.30 -0.00 0.00 0.27 0.00 -0.00 0.42 -0.00 -0.00 -0.00 0.00 -0.00 -0.42 -0.00 -0.00 -0.27 0.00 -0.00 0.00 0.00 0.00 -0.16 -0.00 0.00 0.20 -0.00 -0.00 0.21 -0.00 0.00 -0.21 -0.00 -0.00 -0.20 0.00 0.00 0.16 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 0.00 -0.26 0.00 -0.00 0.00 -0.00 -0.00 0.26 -0.00 0.00 0.17 -0.00 0.00 -0.19 0.00 0.00 -0.26 0.00 0.00 0.26 -0.00 0.00 0.37 0.00 0.00 -0.22 0.00 -0.00 0.00 -0.00 0.00 0.22 -0.00 0.00 -0.37 -0.00 -0.00 -0.00 -0.00 -0.00 0.16 -0.00 -0.00 -0.01 -0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.00 -0.01 0.00 -0.00 0.16 -0.00 -0.00 -0.15 -0.00 -0.00 -0.08 0.00 0.00 0.11 0.00 0.00 0.23 -0.00 0.00 0.11 0.00 -0.00 -0.08 0.00 -0.00 -0.15 -0.00 -0.00 0.46 0.00 -0.00 0.46 -0.00 -0.00 -0.37 -0.00 -0.00 -0.16 -0.00 0.00 0.20 0.00 -0.00 -0.16 0.00 -0.00 -0.37 0.00 0.00 -0.18 0.04 0.20 0.00 0.11 0.02 0.00 0.02 -0.15 -0.00 -0.02 -0.15 -0.00 -0.11 0.02 0.00 -0.04 0.20 0.00 0.06 0.20 -0.00 0.14 0.03 -0.00 0.02 -0.15 0.00 0.00 -0.18 0.00 -0.02 -0.15 0.00 -0.14 0.03 -0.00 -0.06 0.20 -0.00 0.09 0.28 0.00 -0.09 0.28 0.00 0.11 0.29 -0.00 0.33 0.03 -0.00 -0.00 -0.18 0.00 -0.33 0.03 -0.00 -0.11 0.29 -0.00 -0.00 -0.16 -0.00 0.00 -0.00 -0.11 0.00 0.00 0.41 0.00 -0.00 -0.10 -0.00 -0.00 -0.10 -0.00 0.00 0.41 -0.00 -0.00 -0.11 -0.00 -0.00 -0.04 -0.00 -0.00 0.08 -0.00 -0.00 -0.05 0.00 -0.00 0.02 0.00 -0.00 -0.05 0.00 -0.00 0.08 0.00 0.00 -0.04 0.00 -0.00 -0.42 -0.00 -0.00 -0.42 -0.00 0.00 -0.05 -0.00 -0.00 0.11 0.00 -0.00 0.34 0.00 -0.00 0.11 0.00 0.00 -0.05 -0.00 0.00 -0.31 -0.06 -0.01 0.00 -0.17 0.28 -0.00 -0.16 0.15 -0.00 -0.16 -0.15 0.00 -0.17 -0.28 0.00 -0.06 0.01 -0.00 0.15 0.02 0.00 0.19 -0.07 -0.00 0.08 -0.16 -0.00 0.01 0.00 0.00 0.08 0.16 0.00 0.19 0.07 0.00 0.15 -0.02 -0.00 -0.18 -0.22 0.00 -0.18 0.22 -0.00 0.21 0.13 0.00 0.27 -0.07 -0.00 -0.20 0.00 -0.00 0.27 0.07 0.00 0.21 -0.13 -0.00 -0.09 -0.00 0.00 0.28 0.02 0.00 0.23 0.05 -0.00 0.11 -0.03 -0.00 -0.11 -0.03 -0.00 -0.23 0.05 -0.00 -0.28 0.02 0.00 -0.29 0.02 0.00 -0.22 -0.04 -0.00 -0.12 -0.02 -0.00 0.00 -0.10 0.00 0.12 -0.02 -0.00 0.22 -0.04 -0.00 0.29 0.02 0.00 0.26 -0.02 0.00 -0.26 -0.02 0.00 -0.26 0.08 0.00 -0.22 -0.04 -0.00 -0.00 -0.10 0.00 0.22 -0.04 -0.00 0.26 0.08 0.00 -0.00 0.08 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 -0.00 0.02 0.00 -0.00 -0.02 0.00 -0.00 0.10 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 0.25 -0.00 0.00 -0.10 -0.00 0.00 -0.14 -0.00 -0.00 0.10 -0.00 -0.00 -0.09 0.00 -0.00 -0.09 0.00 -0.00 0.29 0.00 0.00 -0.22 0.00 0.00 0.74 -0.00 0.00 -0.22 -0.00 -0.00 0.29 -0.00 -0.00 0.10 0.00 -0.00 -0.17 -0.00 -0.00 0.20 0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.20 0.00 0.00 0.17 -0.00 0.00 -0.12 0.00 -0.00 0.02 0.00 -0.00 0.19 -0.00 0.00 -0.00 -0.00 0.00 -0.19 0.00 0.00 -0.02 -0.00 -0.00 0.12 0.00 -0.00 -0.53 0.00 0.00 0.53 0.00 0.00 -0.29 0.00 -0.00 -0.11 -0.00 0.00 -0.00 0.00 0.00 0.11 0.00 -0.00 0.29 0.00 -0.00 0.00 0.06 0.11 -0.00 0.02 0.18 0.00 -0.14 -0.19 0.00 -0.14 0.19 -0.00 0.02 -0.18 -0.00 0.06 -0.11 0.00 0.11 -0.11 -0.00 -0.03 0.15 0.00 0.04 0.25 0.00 0.16 0.00 -0.00 0.04 -0.25 -0.00 -0.03 -0.15 -0.00 0.11 0.11 0.00 0.00 0.02 -0.00 0.00 -0.02 0.00 0.05 -0.20 -0.00 -0.26 0.15 0.00 0.48 -0.00 -0.00 -0.26 -0.15 -0.00 0.05 0.20 0.00 -0.23 -0.00 -0.00 0.26 -0.13 0.00 0.09 0.25 -0.00 0.03 0.08 0.00 0.03 -0.08 -0.00 0.09 -0.25 0.00 0.26 0.13 -0.00 -0.01 0.15 -0.00 -0.09 0.21 0.00 -0.19 -0.02 -0.00 -0.26 -0.00 0.00 -0.19 0.02 0.00 -0.09 -0.21 -0.00 -0.01 -0.15 0.00 0.22 -0.19 -0.00 0.22 0.19 0.00 -0.12 -0.05 0.00 0.05 0.21 0.00 -0.29 0.00 -0.00 0.05 -0.21 -0.00 -0.12 0.05 -0.00 0.07 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.11 0.00 0.00 0.23 0.00 -0.00 -0.23 -0.00 0.00 0.11 -0.00 0.00 0.04 -0.00 -0.00 -0.16 0.00 -0.00 0.17 0.00 -0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.17 -0.00 0.00 0.16 -0.00 -0.00 -0.29 -0.00 0.00 0.29 0.00 0.00 -0.15 0.00 -0.00 0.51 -0.00 0.00 0.00 0.00 0.00 -0.51 0.00 -0.00 0.15 0.00 0.00 -0.00 -0.00 0.00 0.04 0.00 -0.00 0.01 0.00 0.00 -0.13 -0.00 0.00 -0.13 -0.00 -0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.14 -0.00 0.00 0.16 -0.00 0.00 -0.15 -0.00 -0.00 0.03 0.00 0.00 -0.15 0.00 0.00 0.16 -0.00 -0.00 -0.14 -0.00 0.00 0.32 0.00 0.00 0.32 -0.00 -0.00 -0.14 -0.00 0.00 0.46 -0.00 0.00 0.35 0.00 0.00 0.46 -0.00 -0.00 -0.14 0.00 0.00 0.21 -0.06 -0.02 -0.00 0.10 -0.35 0.00 0.18 0.01 0.00 -0.18 0.01 0.00 -0.10 -0.35 0.00 0.06 -0.02 -0.00 0.15 0.02 0.00 0.04 0.16 -0.00 -0.10 -0.01 0.00 -0.00 -0.22 0.00 0.10 -0.01 0.00 -0.04 0.16 -0.00 -0.15 0.02 0.00 0.08 0.22 -0.00 -0.08 0.22 -0.00 0.10 -0.07 0.00 0.04 0.16 -0.00 -0.00 -0.22 -0.00 -0.04 0.16 -0.00 -0.10 -0.07 0.00 -0.00 0.51 -0.00 0.24 -0.08 0.00 0.16 0.02 -0.00 0.05 0.05 -0.00 -0.05 0.05 -0.00 -0.16 0.02 -0.00 -0.24 -0.08 0.00 0.16 -0.08 0.00 0.18 -0.14 0.00 0.14 0.03 -0.00 0.00 0.24 0.00 -0.14 0.03 -0.00 -0.18 -0.14 0.00 -0.16 -0.08 0.00 0.32 0.06 -0.00 -0.32 0.06 -0.00 0.29 0.17 -0.00 0.10 -0.14 -0.00 0.00 0.23 0.00 -0.10 -0.14 -0.00 -0.29 0.17 -0.00 0.00 0.09 0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.03 0.00 0.00 0.10 0.00 -0.00 -0.10 0.00 -0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.05 -0.00 0.00 0.03 -0.00 -0.00 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.03 0.00 -0.00 -0.05 -0.00 0.00 0.43 -0.00 -0.00 -0.43 0.00 -0.00 -0.42 0.00 0.00 -0.34 -0.00 0.00 0.00 0.00 -0.00 0.34 0.00 0.00 0.42 0.00 -0.00 -0.00 -0.00 0.00 0.13 0.00 -0.00 -0.11 -0.00 -0.00 0.21 -0.00 0.00 -0.21 -0.00 -0.00 0.11 -0.00 -0.00 -0.13 0.00 0.00 0.05 -0.00 0.00 -0.11 0.00 0.00 0.21 0.00 0.00 -0.00 0.00 0.00 -0.21 0.00 0.00 0.11 -0.00 -0.00 -0.05 0.00 0.00 -0.39 0.00 0.00 0.39 -0.00 0.00 0.46 -0.00 0.00 -0.11 -0.00 0.00 0.00 0.00 0.00 0.11 0.00 -0.00 -0.46 -0.00 -0.00 -0.00 -0.03 0.02 0.00 -0.10 0.24 -0.00 -0.03 0.15 -0.00 0.03 0.15 -0.00 0.10 0.24 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 0.07 -0.21 0.00 0.01 -0.17 0.00 -0.00 -0.32 -0.00 -0.01 -0.17 0.00 -0.07 -0.21 0.00 0.02 -0.02 0.00 -0.15 -0.18 -0.00 0.15 -0.18 -0.00 0.06 0.13 -0.00 0.22 -0.22 -0.00 -0.00 -0.33 0.00 -0.22 -0.22 -0.00 -0.06 0.13 -0.00 -0.00 0.33 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.00 -0.00 -0.05 0.00 -0.00 -0.05 0.00 -0.00 -0.08 -0.00 -0.00 0.06 -0.00 -0.00 -0.08 -0.00 -0.00 -0.05 0.00 -0.00 -0.05 -0.00 -0.00 0.28 0.00 -0.00 0.28 0.00 0.00 0.41 0.00 -0.00 0.46 -0.00 -0.00 0.01 -0.00 -0.00 0.46 -0.00 0.00 0.41 -0.00 0.00 -0.10 0.00 -0.00 0.07 0.00 -0.00 -0.06 -0.00 -0.00 0.13 -0.00 -0.00 0.13 0.00 0.00 -0.06 0.00 -0.00 0.07 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.00 -0.00 -0.13 -0.00 -0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.28 -0.00 -0.00 -0.28 0.00 -0.00 -0.36 -0.00 0.00 -0.27 -0.00 0.00 0.59 0.00 0.00 -0.27 -0.00 -0.00 -0.36 -0.00 -0.00 -0.08 -0.06 -0.03 0.00 -0.09 0.20 -0.00 0.12 0.10 0.00 0.12 -0.10 0.00 -0.09 -0.20 -0.00 -0.06 0.03 0.00 -0.22 0.10 0.00 -0.10 -0.01 0.00 0.15 0.10 -0.00 0.26 -0.00 0.00 0.15 -0.10 -0.00 -0.10 0.01 -0.00 -0.22 -0.10 -0.00 -0.07 -0.01 -0.00 -0.07 0.01 0.00 -0.22 0.13 -0.00 -0.13 0.00 -0.00 0.62 -0.00 0.00 -0.13 -0.00 0.00 -0.22 -0.13 0.00 0.15 0.00 -0.00 -0.14 0.14 -0.00 -0.01 -0.18 0.00 0.01 -0.07 -0.00 -0.01 -0.07 -0.00 0.01 -0.18 0.00 0.14 0.14 -0.00 -0.19 0.11 0.00 0.00 -0.25 0.00 0.08 -0.02 0.00 -0.00 0.32 -0.00 -0.08 -0.02 0.00 -0.00 -0.25 0.00 0.19 0.11 0.00 -0.17 0.08 0.00 0.17 0.08 0.00 -0.15 0.18 -0.00 0.19 -0.25 -0.00 0.00 0.32 0.00 -0.19 -0.25 -0.00 0.15 0.18 -0.00 0.00 0.16 0.00 0.00 -0.00 -0.09 -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 -0.09 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.00 0.00 0.03 0.00 -0.00 -0.09 0.00 0.00 0.03 -0.00 0.00 0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.52 -0.00 -0.00 0.52 0.00 -0.00 0.07 -0.00 0.00 -0.33 0.00 -0.00 0.45 0.00 0.00 -0.33 -0.00 -0.00 0.07 0.00 -0.00 -0.01 -0.00 0.00 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.08 0.00 -0.00 -0.03 -0.00 0.00 -0.09 -0.00 0.00 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.09 0.00 0.00 0.03 -0.00 -0.00 0.44 -0.00 0.00 -0.44 0.00 -0.00 0.16 -0.00 0.00 0.51 -0.00 0.00 -0.00 -0.00 -0.00 -0.51 0.00 0.00 -0.16 0.00 0.00 0.00 -0.21 0.16 0.00 -0.10 -0.04 -0.00 0.14 0.16 -0.00 0.14 -0.16 0.00 -0.10 0.04 0.00 -0.21 -0.16 -0.00 0.18 -0.04 0.00 -0.01 0.27 0.00 -0.05 0.07 -0.00 -0.09 -0.00 0.00 -0.05 -0.07 0.00 -0.01 -0.27 -0.00 0.18 0.04 -0.00 -0.31 -0.03 -0.01 -0.31 0.03 0.01 0.15 -0.09 -0.00 -0.18 0.27 -0.01 -0.04 -0.00 -0.00 -0.18 -0.27 0.01 0.15 0.09 0.00 0.21 -0.00 0.00 -0.00 0.00 0.07 0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 0.00 0.07 -0.00 -0.00 -0.07 -0.00 -0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.16 -0.00 0.00 0.09 0.00 -0.00 -0.04 -0.00 -0.00 -0.07 0.00 0.00 -0.26 -0.00 0.00 -0.26 -0.00 -0.00 0.32 -0.00 -0.00 0.17 -0.00 0.00 0.73 0.00 -0.00 0.17 0.00 -0.00 0.32 -0.00 0.00 0.01 -0.00 0.00 0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.03 0.00 -0.00 -0.09 -0.00 -0.00 0.08 -0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 -0.00 0.08 -0.00 -0.00 -0.09 0.00 0.00 -0.13 -0.00 0.00 -0.13 -0.00 -0.00 0.49 -0.00 -0.00 -0.42 -0.00 -0.00 -0.30 0.00 -0.00 -0.42 0.00 0.00 0.49 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -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 0.04 0.00 -0.00 -0.09 -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 -0.06 0.00 0.00 0.09 -0.00 -0.00 0.23 -0.00 0.00 -0.23 -0.00 -0.00 0.53 -0.00 0.00 -0.39 0.00 0.00 -0.00 -0.00 0.00 0.39 -0.00 0.00 -0.53 0.00 0.00 0.00 -0.05 0.16 -0.00 0.03 0.05 0.00 0.04 -0.10 -0.00 0.04 0.10 0.00 0.03 -0.05 -0.00 -0.05 -0.16 0.00 -0.05 0.13 -0.00 0.04 0.04 0.00 0.01 -0.03 -0.00 -0.06 -0.00 0.00 0.01 0.03 0.00 0.04 -0.04 -0.00 -0.05 -0.13 0.00 0.08 0.39 0.00 0.08 -0.39 -0.00 0.05 0.34 0.00 0.34 0.04 -0.00 -0.24 0.00 -0.00 0.34 -0.04 0.00 0.05 -0.34 -0.00 -0.05 0.00 -0.00 -0.06 0.17 -0.00 0.04 0.06 0.00 0.04 -0.05 -0.00 -0.04 -0.05 -0.00 -0.04 0.06 0.00 0.06 0.17 -0.00 0.08 -0.14 0.00 -0.05 -0.07 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.03 0.02 0.00 0.05 -0.07 -0.00 -0.08 -0.14 0.00 0.08 0.42 0.00 -0.08 0.43 0.00 0.00 -0.31 -0.00 -0.37 -0.08 0.00 0.00 0.00 0.00 0.37 -0.08 0.00 -0.00 -0.31 -0.00 0.00 0.01 -0.00 0.06 0.06 -0.00 0.02 -0.10 -0.00 -0.13 0.18 0.00 -0.13 -0.18 -0.00 0.02 0.10 0.00 0.06 -0.06 0.00 -0.06 0.02 -0.00 0.01 0.12 -0.00 0.07 -0.06 0.00 0.11 0.00 -0.00 0.07 0.06 -0.00 0.01 -0.12 -0.00 -0.06 -0.02 0.00 0.26 0.41 0.00 0.26 -0.41 -0.00 -0.22 -0.28 0.00 0.12 0.13 -0.00 0.05 0.00 -0.00 0.12 -0.13 0.00 -0.22 0.28 -0.00 -0.08 -0.00 0.00 0.03 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.08 0.00 0.00 -0.08 -0.00 -0.01 0.02 0.00 0.03 -0.00 0.00 0.04 0.03 -0.00 -0.02 -0.05 0.00 0.01 0.07 -0.00 -0.05 -0.00 -0.00 0.01 -0.07 0.00 -0.02 0.05 -0.00 0.04 -0.03 0.00 0.17 0.23 0.00 0.17 -0.23 -0.00 0.26 0.42 0.00 -0.39 -0.05 -0.00 -0.01 -0.00 0.00 -0.39 0.05 0.00 0.26 -0.42 0.00 -0.06 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.09 0.00 -0.05 0.13 0.00 0.05 0.13 0.00 0.02 -0.09 -0.00 -0.00 0.01 0.00 0.01 0.04 0.00 -0.03 -0.08 0.00 -0.02 0.06 -0.00 0.00 -0.11 -0.00 0.02 0.06 -0.00 0.03 -0.08 0.00 -0.01 0.04 0.00 0.16 0.27 -0.00 -0.16 0.27 -0.00 0.23 0.44 0.00 -0.30 -0.09 -0.00 -0.00 -0.11 0.00 0.30 -0.09 -0.00 -0.23 0.44 -0.00 0.00 -0.10 -0.00 -0.01 0.01 0.00 -0.00 0.03 -0.00 0.03 -0.09 -0.00 -0.03 -0.09 -0.00 0.00 0.03 0.00 0.01 0.01 0.00 0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.03 0.00 -0.00 0.01 0.00 0.01 0.03 0.00 0.01 -0.00 -0.00 -0.03 0.00 -0.00 -0.21 -0.34 0.00 0.21 -0.34 -0.00 0.23 0.38 -0.00 -0.36 -0.00 -0.00 0.00 0.01 -0.00 0.36 -0.00 -0.00 -0.23 0.38 -0.00 0.00 0.04 0.00 -0.02 0.00 -0.00 0.04 -0.00 0.00 -0.06 0.04 0.00 -0.06 -0.04 -0.00 0.04 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.05 -0.02 -0.00 -0.12 0.04 0.00 0.00 -0.00 -0.00 -0.12 -0.04 -0.00 0.05 0.02 -0.00 -0.00 0.01 -0.00 0.03 0.09 -0.00 0.03 -0.09 0.00 0.09 0.16 -0.00 0.32 -0.03 0.00 0.80 -0.00 -0.00 0.32 0.03 -0.00 0.09 -0.16 0.00 0.07 -0.00 -0.00 -0.05 -0.03 -0.00 0.09 0.02 0.00 -0.14 -0.07 -0.00 -0.14 0.07 0.00 0.09 -0.02 -0.00 -0.05 0.03 0.00 -0.02 -0.03 0.00 -0.00 0.07 -0.00 -0.02 -0.12 -0.00 0.14 0.00 0.00 -0.02 0.12 -0.00 -0.00 -0.07 0.00 -0.02 0.03 -0.00 -0.00 0.06 -0.00 -0.00 -0.06 0.00 0.18 0.36 -0.00 -0.46 0.08 0.00 -0.25 0.00 -0.00 -0.46 -0.08 0.00 0.18 -0.36 0.00 0.19 0.00 -0.00 0.02 -0.05 0.00 -0.03 0.01 -0.00 -0.12 -0.04 -0.00 0.12 -0.04 -0.00 0.03 0.01 -0.00 -0.02 -0.05 0.00 0.00 0.05 -0.00 -0.05 0.06 0.00 0.11 -0.14 0.00 -0.00 0.05 0.00 -0.11 -0.14 0.00 0.05 0.06 -0.00 -0.00 0.05 -0.00 0.23 0.30 0.00 -0.23 0.30 0.00 -0.04 -0.01 -0.00 -0.53 0.07 0.00 -0.00 0.05 -0.00 0.53 0.07 -0.00 0.04 -0.01 -0.00 -0.00 0.10 0.00 0.02 -0.04 0.00 -0.09 0.03 -0.00 -0.03 -0.10 -0.00 0.03 -0.10 -0.00 0.09 0.03 -0.00 -0.02 -0.04 0.00 0.00 -0.03 0.00 -0.03 -0.00 -0.00 -0.12 0.02 0.00 -0.00 0.06 -0.00 0.12 0.02 0.00 0.03 -0.00 -0.00 -0.00 -0.03 0.00 0.26 0.36 0.00 -0.26 0.36 0.00 0.18 0.30 -0.00 0.37 -0.00 0.00 -0.00 0.07 -0.00 -0.37 -0.00 0.00 -0.18 0.30 -0.00 -0.00 0.06 0.00 0.02 0.10 -0.00 0.10 -0.03 0.00 -0.04 0.06 -0.00 -0.04 -0.06 -0.00 0.10 0.03 -0.00 0.02 -0.10 0.00 -0.02 0.05 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.02 -0.05 0.00 -0.36 -0.56 0.00 -0.36 0.56 0.00 0.04 0.17 -0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.01 0.00 0.04 -0.17 0.00 -0.05 -0.00 0.00 0.04 0.04 0.00 -0.05 -0.02 -0.00 0.06 -0.05 -0.00 0.06 0.05 0.00 -0.05 0.02 0.00 0.04 -0.04 -0.00 0.05 0.04 -0.00 -0.06 0.02 -0.00 -0.01 -0.17 0.00 0.00 0.00 0.00 -0.01 0.17 0.00 -0.06 -0.02 0.00 0.05 -0.04 0.00 0.00 -0.02 0.00 0.00 0.02 -0.00 0.02 -0.02 0.00 -0.27 0.01 0.00 0.86 -0.00 -0.00 -0.27 -0.01 -0.00 0.02 0.02 -0.00 -0.07 0.00 0.00 0.10 0.03 0.00 -0.13 -0.03 -0.00 -0.07 -0.17 -0.00 0.07 -0.17 -0.00 0.13 -0.03 -0.00 -0.10 0.03 0.00 -0.15 -0.03 0.00 0.17 -0.01 0.00 0.18 0.31 0.00 -0.00 -0.27 0.00 -0.18 0.31 0.00 -0.17 -0.01 0.00 0.15 -0.03 -0.00 0.18 0.15 0.00 -0.18 0.15 0.00 -0.25 -0.17 -0.00 -0.15 0.01 -0.00 0.00 -0.30 0.00 0.15 0.01 -0.00 0.25 -0.17 -0.00 -0.00 0.08 0.00 -0.12 -0.18 0.00 -0.04 0.10 -0.00 0.30 -0.01 0.00 -0.30 -0.01 0.00 0.04 0.10 0.00 0.12 -0.18 0.00 -0.03 0.13 -0.00 0.05 -0.05 0.00 0.03 0.02 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.05 -0.05 0.00 0.03 0.13 -0.00 0.24 0.43 -0.00 -0.24 0.43 -0.00 -0.13 -0.04 0.00 -0.25 -0.05 -0.00 0.00 -0.01 -0.00 0.25 -0.05 -0.00 0.13 -0.04 0.00 -0.00 -0.07 -0.00 0.03 -0.03 0.00 -0.04 -0.01 -0.00 0.04 0.01 0.00 0.04 -0.01 -0.00 -0.04 0.01 0.00 0.03 0.03 -0.00 -0.00 -0.12 0.00 -0.12 0.05 -0.00 0.02 -0.04 0.00 0.08 -0.00 -0.00 0.02 0.04 -0.00 -0.12 -0.05 0.00 -0.00 0.12 -0.00 0.04 -0.04 0.00 0.04 0.04 -0.00 0.28 0.38 -0.00 0.47 0.06 0.00 -0.14 0.00 0.00 0.47 -0.06 -0.00 0.28 -0.38 0.00 -0.05 0.00 0.00 0.07 -0.01 0.00 -0.05 -0.02 -0.00 -0.06 -0.02 -0.00 0.06 -0.02 -0.00 0.05 -0.02 -0.00 -0.07 -0.01 0.00 0.07 0.14 -0.00 0.10 -0.08 0.00 -0.20 0.02 -0.00 -0.00 0.05 -0.00 0.20 0.02 -0.00 -0.10 -0.08 0.00 -0.07 0.14 -0.00 0.01 -0.14 0.00 -0.01 -0.14 0.00 -0.24 -0.44 0.00 -0.35 -0.10 -0.00 0.00 0.06 0.00 0.35 -0.10 -0.00 0.24 -0.44 0.00 0.00 0.01 0.00 0.17 0.15 -0.00 -0.21 -0.07 -0.00 -0.16 -0.07 -0.00 -0.16 0.07 0.00 -0.21 0.07 0.00 0.17 -0.15 0.00 0.16 0.17 -0.00 -0.19 -0.12 -0.00 -0.04 0.06 -0.00 0.14 -0.00 0.00 -0.04 -0.06 0.00 -0.19 0.12 0.00 0.16 -0.17 0.00 0.09 -0.01 0.00 0.09 0.01 -0.00 0.01 -0.15 -0.00 0.30 -0.14 0.00 -0.35 0.00 -0.00 0.30 0.14 -0.00 0.01 0.15 -0.00 0.32 -0.00 -0.00 -0.14 -0.15 0.00 0.24 0.08 -0.00 -0.17 -0.11 0.00 0.17 -0.11 0.00 -0.24 0.08 -0.00 0.14 -0.15 0.00 0.16 0.16 -0.00 -0.22 -0.12 -0.00 0.07 0.17 0.00 -0.00 -0.11 0.00 -0.07 0.17 0.00 0.22 -0.12 -0.00 -0.16 0.16 -0.00 -0.05 0.01 0.00 0.05 0.01 0.00 -0.01 -0.20 -0.00 0.37 -0.13 0.00 0.00 -0.12 -0.00 -0.37 -0.13 0.00 0.01 -0.20 -0.00 -0.00 0.07 0.00 0.03 0.05 0.00 -0.03 0.00 -0.00 0.15 0.05 0.00 0.15 -0.05 -0.00 -0.03 -0.00 0.00 0.03 -0.05 -0.00 0.00 0.05 -0.00 0.09 -0.03 0.00 -0.32 -0.02 0.00 0.46 0.00 0.00 -0.32 0.02 -0.00 0.09 0.03 -0.00 0.00 -0.05 0.00 -0.04 -0.06 -0.00 -0.04 0.06 0.00 -0.05 -0.04 0.00 -0.19 -0.04 -0.00 -0.62 0.00 -0.00 -0.19 0.04 0.00 -0.05 0.04 -0.00 -0.18 0.00 0.00 0.21 0.10 0.00 -0.22 -0.06 -0.00 0.00 -0.05 -0.00 0.00 0.05 0.00 -0.22 0.06 0.00 0.21 -0.10 -0.00 -0.20 -0.12 0.00 0.23 0.08 0.00 -0.01 0.01 -0.00 -0.09 0.00 0.00 -0.01 -0.01 0.00 0.23 -0.08 -0.00 -0.20 0.12 0.00 -0.02 -0.29 0.00 -0.02 0.29 -0.00 0.02 0.33 0.00 -0.23 0.10 -0.00 0.10 -0.00 0.00 -0.23 -0.10 0.00 0.02 -0.33 0.00 0.10 -0.00 -0.00 -0.20 -0.10 -0.00 0.26 0.06 0.00 -0.16 0.02 0.00 0.16 0.02 0.00 -0.26 0.06 0.00 0.20 -0.10 -0.00 -0.18 -0.11 -0.00 0.26 0.06 0.00 -0.15 0.00 -0.00 0.00 0.02 -0.00 0.15 0.00 -0.00 -0.26 0.06 0.00 0.18 -0.11 -0.00 0.00 0.25 -0.00 -0.00 0.25 -0.00 -0.01 0.26 0.00 -0.28 0.08 -0.00 -0.00 0.03 -0.00 0.28 0.08 -0.00 0.01 0.26 -0.00 -0.00 0.02 -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 -0.05 -0.03 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 0.01 0.00 -0.00 0.60 -0.35 0.00 0.60 0.35 -0.00 -0.12 0.07 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.12 -0.07 0.00 -0.00 0.00 -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 0.05 0.03 -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 0.01 0.00 -0.00 0.60 -0.35 0.00 -0.59 -0.34 0.00 0.14 -0.07 0.00 0.00 0.03 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.14 -0.07 0.00 -0.00 -0.00 -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 0.01 0.01 -0.00 0.03 -0.02 0.00 -0.00 0.03 0.00 0.00 0.00 0.00 -0.00 -0.04 0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 -0.03 -0.02 0.00 0.10 -0.06 0.00 -0.10 -0.06 0.00 -0.38 0.21 -0.00 0.00 -0.41 -0.00 0.00 0.49 -0.00 -0.00 -0.41 0.00 0.38 0.21 -0.00 0.00 0.00 -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 -0.01 -0.01 0.00 -0.04 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 0.04 -0.00 -0.04 -0.02 0.00 0.11 -0.06 0.00 0.11 0.06 -0.00 0.48 -0.26 0.00 -0.00 0.43 0.00 0.00 -0.00 -0.00 -0.00 -0.43 0.00 0.48 0.26 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.01 -0.00 -0.07 0.04 -0.00 0.07 0.04 -0.00 0.30 -0.16 0.00 -0.00 0.13 0.00 0.00 0.85 -0.00 0.00 0.13 -0.00 -0.30 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.02 -0.00 0.00 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.04 -0.02 0.00 0.06 -0.04 0.00 0.06 0.04 -0.00 0.37 -0.20 0.00 -0.00 -0.56 -0.00 -0.00 0.00 0.00 -0.00 0.56 -0.00 0.37 0.20 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.03 -0.02 0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 0.06 -0.04 0.00 -0.06 -0.04 0.00 -0.36 0.19 -0.00 0.00 0.56 0.00 0.00 0.18 -0.00 -0.00 0.56 -0.00 0.36 0.19 -0.00 -0.00 -0.00 -0.00 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 177.05785 776.57408 3910.31481 4686.88888 1.0 -0.0 -0.0 0.0 1.0 -1.0E-5 0.0 1.0E-5 1.0 asymmetric 1 0.11153 0.02215 0.01848 2.32398 0.46153 0.38506 403125.5 130.76 146.99 291.42 293.39 347.65 536.84 586.27 598.84 627.41 683.15 730.14 764.42 766.99 783.46 840.28 921.71 993.37 1044.43 1070.17 1078.89 1119.25 1180.62 1230.50 1243.92 1254.33 1255.18 1293.75 1386.91 1391.78 1483.87 1486.21 1541.17 1661.65 1670.33 1694.33 1705.99 1816.90 1854.16 1882.28 1897.95 1919.99 1974.34 2062.61 2072.56 2154.09 2204.94 2237.77 2263.10 2368.97 2415.42 4534.78 4535.41 4574.51 4575.74 4581.47 4602.42 4603.97 0.153542 0.163260 0.164204 0.118413 -553.977021 -553.967304 -553.966360 -554.012151 102.447 40.406 96.375 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.032 100.670 34.444 23.922 1 0.602 1.956 3.641 2 0.604 1.947 3.413 3 0.639 1.836 2.110 4 0.640 1.834 2.097 5 0.658 1.777 1.791 6 0.745 1.527 1.067 7 0.772 1.454 0.936 8 0.779 1.435 0.905 9 0.797 1.392 0.839 10 0.832 1.306 0.724 11 0.863 1.233 0.640 12 0.886 1.181 0.584 13 0.888 1.177 0.580 14 0.900 1.152 0.556 15 0.941 1.066 0.478 0.341805e-54 -54.466222 -125.413110 0.143987e+17 16.158322 37.205912 0.273317e-68 -68.563334 -157.872910 1 0.226194e+01 0.354481 0.816222 2 0.200799e+01 0.302761 0.697132 3 0.983466e+00 -0.007240 -0.016672 4 0.976344e+00 -0.010397 -0.023940 5 0.810899e+00 -0.091033 -0.209611 6 0.486889e+00 -0.312570 -0.719719 7 0.435004e+00 -0.361506 -0.832399 8 0.423086e+00 -0.373571 -0.860179 9 0.397663e+00 -0.400484 -0.922149 10 0.353798e+00 -0.451245 -1.039029 11 0.321712e+00 -0.492532 -1.134097 12 0.300649e+00 -0.521940 -1.201811 13 0.299143e+00 -0.524122 -1.206835 14 0.289709e+00 -0.538039 -1.238880 15 0.259865e+00 -0.585252 -1.347592 0.115136e+03 2.061210 4.746112 1 0.281654e+01 0.449716 1.035510 2 0.256930e+01 0.409815 0.943634 3 0.160327e+01 0.205007 0.472046 4 0.159693e+01 0.203285 0.468081 5 0.145266e+01 0.162163 0.373395 6 0.119790e+01 0.078420 0.180568 7 0.116274e+01 0.065484 0.150782 8 0.115498e+01 0.062575 0.144085 9 0.113886e+01 0.056469 0.130024 10 0.111251e+01 0.046305 0.106622 11 0.109456e+01 0.039239 0.090350 12 0.108343e+01 0.034801 0.080131 13 0.108265e+01 0.034490 0.079416 14 0.107787e+01 0.032565 0.074985 15 0.106350e+01 0.026737 0.061563 0.100000e+01 0.000000 0.000000 0.926033e+08 7.966627 18.343836 0.135047e+07 6.130485 14.115964 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 4.2255 0.0008 4.2255 -62.0477 -78.7815 -82.3188 -0.0000 -0.0004 -0.0031 12.3350 -4.3988 -7.9362 -0.0000 -0.0004 -0.0031 0.0003 35.1315 -0.0000 0.0001 9.0676 0.0089 0.0000 -0.6029 0.0040 -0.0008 -2563.8966 -678.0847 -83.8837 -0.0006 -0.0044 -0.0002 -0.0136 -0.0006 -0.0016 -590.2822 -567.8511 -135.3979 -0.0354 -0.0019 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -554.1305638 6.765E-9 1.169E-4 0.1535424 0.16326 5.9753732,-0.0751412,-5.900232,5.4354026,0.0273003,-0.0001975 C01 [X(C13H7N1)] -0.842481 1.4331327 -0.0071179 0.776493 0.2483329 0.0022426 -0.8167111 -0.4913465 -0.0013714 0.0057229 0.0028489 -0.0273531 -0.7528033 -0.3867823 -0.0007527 1.8565341 0.9045685 0.0031304 -0.0078645 -0.0054668 -0.2251326 -0.0423897 0.1381906 -0.0012619 -1.1950467 -0.6613279 -0.0015814 0.0031234 0.003266 0.1799035 -0.9640276 -0.6820678 -0.0022091 0.6511679 0.2603267 0.0022347 -0.006472 -0.0029072 0.1798877 1.1371092 0.8046169 0.0027024 -1.4386969 -0.9853779 -0.0030345 0.0099105 0.0051282 -0.2251012 -0.4329982 -0.1435128 -0.0012303 0.9215294 0.7181661 0.0011599 -0.0048288 -0.0027533 -0.0273751 0.1153651 -0.1432318 0.0013262 -0.4083617 -0.1365952 -0.0015873 0.0026148 -0.0003114 -0.1262527 -0.0867359 -0.0907299 0.0005404 0.0666524 0.0745408 -0.0003187 -0.0001014 -0.0009487 -0.1343855 0.5203494 0.1975922 0.0010362 0.0206101 -0.0488843 0.0004874 0.0017028 0.0012002 0.0821811 -0.0738839 -0.0588247 0.0002862 -0.0588243 -0.0084013 -0.0004843 0.0002924 -0.0005629 -0.1133667 0.1784767 0.210896 -0.0003166 0.3878765 0.292996 0.000737 -0.0009468 0.0000346 0.0821749 0.0261622 0.0038141 0.0004551 -0.1535668 -0.0383578 -0.0009091 0.0011037 -0.0002019 -0.1343835 -0.3113984 -0.1708298 -0.0000577 0.0943016 0.2901727 -0.0010639 -0.0013375 -0.0022409 -0.1262614 -0.1049304 -0.0332106 -0.0008766 -0.0141941 0.0824245 0.0001456 -0.000859 0.0001564 0.147617 0.0179668 -0.0825998 -0.000184 -0.101616 -0.0404771 0.0002371 -0.0002619 0.0002896 0.1476187 -0.1886205 -0.0573166 -0.0008863 0.1357385 0.1292658 0.0004093 -0.0014483 -0.0003842 0.1017641 0.0272618 0.0246452 -0.0004595 0.1199255 -0.0260036 0.0009157 -0.0009139 0.0005717 0.1313559 0.1059713 0.0800028 -0.0002038 0.0800027 0.0169128 0.0005369 -0.0001313 0.0004213 0.0929946 0.0480307 0.108365 -0.000629 0.0130851 -0.0467733 0.0006068 -0.0002628 0.0010985 0.1313567 0.0874036 -0.0178947 0.0000148 -0.2109509 -0.1467629 0.0000178 0.0006737 0.0006548 0.1017687 -0.0828019 0.0505449 0.0004636 0.0505446 -0.1390662 -0.000268 0.000284 0.0001073 -0.2390112 311.9807157|104.4834172|195.6751694|0.6473271|-0.0768579|45.4162216 -0.000170362 0.000421167 -0.000011192 0.000016594 -0.000272741 0.000004025 0.000142199 0.000003171 0.000008173 -0.000072346 -0.000123443 -0.000030172 0.000230462 -0.000146479 0.000012255 -0.000285839 0.000353181 0.000002857 0.000077609 -0.000268739 -0.000005411 0.000046273 0.000043474 0.000002373 0.000079871 0.000157248 0.000008938 -0.000005928 0.000011012 -0.000001186 -0.000176070 0.000006674 -0.000009315 -0.000060630 -0.000019160 -0.000001350 0.000197863 -0.000198655 0.000007345 0.000016004 -0.000051608 -0.000001862 0.000037604 -0.000039154 -0.000003800 0.000019214 -0.000000726 0.000003241 -0.000004854 0.000010536 -0.000001044 0.000004178 -0.000007674 0.000002584 -0.000006944 0.000009283 -0.000001935 -0.000008917 -0.000017074 0.000004180 -0.000075983 0.000129706 0.000011297 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6655,1.6892,-.0016;.959,.5415,-.001;-.4567,.4313,-.0058;-2.4655,-.7496,-.0094;-3.2503,-1.933,-.0087;-4.5966,-1.9922,-.0132;-5.3485,-.7657,-.0198;-4.6882,.431,-.021;-3.2608,.483,-.016;-2.5412,1.6782,-.017;-1.147,1.7257,-.0121;-.4072,2.9477,-.0132;.9595,2.9426,-.0083;2.7543,1.6924,.0026;-5.129,-2.942,-.012;-6.4345,-.8042,-.0237;-5.2388,1.3671,-.0258;-3.092,2.6152,-.022;-.9574,3.884,-.0181;1.5213,3.8728,-.0093;-1.1342,-.7152,-.0049; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6655,1.6892,-.0016;.959,.5415,-.001;-.4567,.4313,-.0058;-2.4655,-.7496,-.0094;-3.2503,-1.933,-.0087;-4.5966,-1.9922,-.0132;-5.3485,-.7657,-.0198;-4.6882,.431,-.021;-3.2608,.483,-.016;-2.5412,1.6782,-.017;-1.147,1.7257,-.0121;-.4072,2.9477,-.0132;.9595,2.9426,-.0083;2.7543,1.6924,.0026;-5.129,-2.942,-.012;-6.4345,-.8042,-.0237;-5.2388,1.3671,-.0258;-3.092,2.6152,-.022;-.9574,3.884,-.0181;1.5213,3.8728,-.0093;-1.1342,-.7152,-.0049; chk=acridine-H2+.a8.q0.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2+.a8.q0.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2+.a8.q0.m1.chk" Charge = 0 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 46 740.8341186450 21 21 21 1.00e+00 60 F 0.000000 1.347679 0.000000 2.466965 1.419954 0.000000 4.797121 3.659753 2.330164 0.000000 6.106110 4.882715 3.659754 1.419955 0.000000 7.264060 6.106109 4.797120 2.466964 1.347679 0.000000 7.431177 6.441517 5.036128 2.883097 2.401088 1.438613 0.000000 6.477128 5.648319 4.231569 2.516869 2.766957 2.424869 1.366699 0.000000 5.071773 4.220163 2.804567 1.466960 2.416037 2.812684 2.432669 1.428429 0.000000 4.206712 3.680125 2.428992 2.428991 3.680125 4.206710 3.722016 2.483024 1.395057 0.000000 2.812686 2.416035 1.466960 2.804566 4.220163 5.071771 4.884660 3.770560 2.452027 1.395058 0.000000 2.424870 2.766954 2.516868 4.231568 5.648319 6.477126 6.181024 4.965981 3.770560 2.483024 1.428429 0.000000 1.438614 2.401087 2.883097 5.036127 6.441517 7.431175 7.317225 6.181025 4.884661 3.722017 2.432669 1.366699 0.000000 1.088811 2.132527 3.449759 5.762746 7.014137 8.222675 8.467439 7.548698 6.135445 5.295523 3.901397 3.401611 2.187347 0.000000 8.222676 7.014137 5.762746 3.449760 2.132528 1.088812 2.187344 3.401609 3.901396 5.295521 6.135444 7.548697 8.467439 9.144593 0.000000 8.475095 7.514985 6.104182 3.969455 3.378420 2.188410 1.086710 2.138947 3.424862 4.617384 5.861637 7.099635 8.289129 9.521953 2.504904 0.000000 6.911788 6.252512 4.872805 3.488818 3.852882 3.420091 2.135584 1.086012 2.166584 2.715462 4.107515 5.083519 6.395353 7.999704 4.310464 2.478768 0.000000 4.846823 4.550927 3.422662 3.422663 4.550932 4.846826 4.064716 2.705325 2.138833 1.086927 2.138830 2.705321 4.064712 5.918724 5.918727 4.781683 2.483201 0.000000 3.420091 3.852880 3.488818 4.872805 6.252513 6.911788 6.395354 5.083520 4.107516 2.715464 2.166585 1.086012 2.135583 4.310465 7.999703 7.209530 4.966339 2.483197 0.000000 2.188409 3.378418 3.969454 6.104181 7.514985 8.475094 8.289130 7.099636 5.861638 4.617386 3.424863 2.138948 1.086710 2.504906 9.521952 9.228735 7.209530 4.781679 2.478767 0.000000 3.690421 2.441462 1.331700 1.331699 2.441462 3.690419 4.214609 3.734301 2.440919 2.776321 2.440919 3.734300 4.214609 4.573499 4.573499 5.301081 4.602561 3.863248 4.602561 5.301081 0.000000 C13H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.632,-.7968,.0002;2.4414,-1.4281,0;1.1651,-.8057,-.0001;-1.1651,-.8057,0;-2.4414,-1.4281,-.0001;-3.632,-.7968,.0001;-3.6586,.6416,0;-2.483,1.3385,0;-1.226,.66,0;0,1.3256,.0001;1.226,.66,.0001;2.483,1.3385,-.0001;3.6586,.6416,-.0001;4.5723,-1.3458,.0006;-4.5723,-1.3458,.0004;-4.6144,1.1587,-.0001;-2.4832,2.4245,0;0,2.4126,-.0001;2.4832,2.4245,-.0001;4.6144,1.1587,-.0003;0,-1.4507,-.0002; 2.3239782 0.4615335 0.3850617 15 -554.294429851 PT6617.100S 2020-01-31T17:08:17.000 -14.32942 -10.24345 -10.24343 -10.21954 -10.21951 -10.21536 -10.20267 -10.20267 -10.20251 -10.20251 -10.19884 -10.19884 -10.19869 -10.19869 -0.96878 -0.87579 -0.86585 -0.82014 -0.77341 -0.76575 -0.74016 -0.68118 -0.65434 -0.61141 -0.59692 -0.56927 -0.55539 -0.51154 -0.49368 -0.49003 -0.46804 -0.45294 -0.44238 -0.42865 -0.41344 -0.41044 -0.40687 -0.38738 -0.37906 -0.35112 -0.32911 -0.28061 -0.27764 -0.26864 -0.23264 -0.19103 -0.16681 -0.09808 -0.05088 -0.01646 -0.01444 -0.00611 -0.00099 0.00492 0.01661 0.02295 0.02752 0.03268 0.03920 0.04764 0.05548 0.06046 0.06364 0.07230 0.07686 0.08511 0.09006 0.09054 0.09389 0.09491 0.09999 0.10866 0.11185 0.11362 0.11370 0.11412 0.11878 0.12572 0.12795 0.13066 0.13182 0.14222 0.14397 0.15108 0.15861 0.16155 0.16171 0.17137 0.17882 0.18176 0.18243 0.18609 0.18682 0.20096 0.20141 0.20476 0.21053 0.21563 0.21573 0.22597 0.23277 0.23879 0.23908 0.24408 0.24881 0.25387 0.25417 0.25762 0.25790 0.26043 0.27809 0.27959 0.28086 0.28307 0.29349 0.29534 0.29854 0.29929 0.30061 0.30454 0.30479 0.30709 0.31404 0.31680 0.32730 0.34602 0.34668 0.35545 0.35875 0.37118 0.38083 0.38259 0.38299 0.39706 0.39814 0.40004 0.40692 0.41983 0.42314 0.42387 0.42948 0.44768 0.45355 0.45500 0.45644 0.46845 0.47080 0.47168 0.47274 0.49027 0.49628 0.50890 0.50940 0.51088 0.51906 0.52243 0.52644 0.53166 0.53498 0.53717 0.54422 0.54560 0.54568 0.55378 0.55692 0.56658 0.57659 0.57712 0.58411 0.60402 0.60404 0.61028 0.61540 0.61757 0.61869 0.62242 0.63676 0.64002 0.64152 0.64731 0.64807 0.65070 0.65711 0.65780 0.66464 0.67793 0.67982 0.68626 0.69119 0.69878 0.71289 0.71857 0.71915 0.72915 0.73480 0.73740 0.74024 0.74605 0.74866 0.75120 0.75623 0.76272 0.77580 0.78007 0.78321 0.79284 0.79297 0.80659 0.81208 0.81491 0.81891 0.82937 0.84033 0.84125 0.85446 0.88009 0.88544 0.88546 0.88701 0.89461 0.90506 0.92071 0.92206 0.93317 0.93858 0.94968 0.95656 0.95899 0.96240 0.96256 0.97634 0.98117 0.98718 1.01589 1.01971 1.03079 1.04361 1.04894 1.07085 1.08656 1.09634 1.10616 1.13257 1.13577 1.14081 1.14326 1.15397 1.15637 1.19119 1.19680 1.20551 1.21013 1.23654 1.24877 1.26107 1.26803 1.27716 1.28387 1.28837 1.30129 1.30233 1.30823 1.31951 1.33632 1.34070 1.34614 1.35662 1.36308 1.38091 1.39840 1.41051 1.41150 1.41222 1.41814 1.42699 1.42853 1.43067 1.43432 1.44523 1.45137 1.47089 1.47572 1.48762 1.50493 1.51287 1.51480 1.52207 1.52733 1.53229 1.55841 1.56812 1.57624 1.58205 1.58838 1.59220 1.59697 1.64078 1.65651 1.66073 1.66630 1.67263 1.68886 1.69949 1.72413 1.72942 1.73678 1.74433 1.75233 1.76573 1.78049 1.78145 1.79698 1.81452 1.82063 1.86974 1.88446 1.88977 1.91460 1.92080 1.92527 1.92713 1.95077 1.96900 1.99028 1.99034 1.99953 2.00192 2.00702 2.01426 2.01745 2.02573 2.03435 2.04699 2.05072 2.07157 2.07202 2.08425 2.08814 2.12004 2.14967 2.16846 2.17796 2.22889 2.24056 2.26495 2.30291 2.30984 2.31481 2.33145 2.35185 2.35403 2.36023 2.37468 2.38772 2.39588 2.41522 2.42324 2.49444 2.50192 2.51447 2.51708 2.54335 2.55446 2.57712 2.59137 2.60870 2.62178 2.63074 2.65813 2.65887 2.66014 2.67034 2.68542 2.68763 2.70641 2.70740 2.73580 2.74294 2.74887 2.76499 2.77639 2.77842 2.78247 2.78590 2.79523 2.80777 2.82003 2.82877 2.85006 2.85049 2.86242 2.87321 2.87842 2.88855 2.89202 2.92389 2.92727 2.93412 2.95064 2.95878 2.95918 2.96213 2.96409 2.97921 2.98726 2.99379 2.99907 3.01461 3.02598 3.03409 3.04892 3.05851 3.06555 3.06749 3.09370 3.10129 3.10430 3.10489 3.11324 3.11330 3.13196 3.15161 3.17202 3.17456 3.19008 3.20750 3.22905 3.25054 3.25690 3.26635 3.26813 3.28259 3.31130 3.31718 3.32551 3.33111 3.33590 3.34191 3.35172 3.35408 3.36605 3.39066 3.41106 3.42920 3.44974 3.46150 3.46451 3.49691 3.50683 3.53600 3.53666 3.55083 3.56317 3.58292 3.58378 3.62901 3.64014 3.67252 3.67305 3.67699 3.70734 3.71796 3.72840 3.74385 3.74645 3.76548 3.77141 3.80086 3.80178 3.81021 3.81177 3.81979 3.83908 3.84958 3.86308 3.89046 3.89386 3.92221 3.92300 3.94561 3.95280 3.96743 3.99433 4.01256 4.03671 4.04253 4.06153 4.11264 4.11991 4.17193 4.19165 4.20126 4.20213 4.22249 4.22290 4.25920 4.32641 4.32819 4.33829 4.33858 4.36223 4.37248 4.38976 4.39024 4.40180 4.42397 4.42957 4.44262 4.45672 4.46099 4.48864 4.49131 4.50965 4.54864 4.55467 4.56365 4.58383 4.62244 4.62383 4.64963 4.67414 4.69865 4.71012 4.72577 4.73014 4.75394 4.77824 4.78348 4.80385 4.85021 4.87538 4.89939 4.92572 4.95434 4.95504 4.96704 4.98410 5.03968 5.04318 5.12569 5.12598 5.20446 5.30798 5.35439 5.42713 5.47123 5.57635 5.61721 5.68498 5.70437 5.79304 5.82505 5.89090 5.94146 5.98331 6.10003 6.31076 6.36747 6.40307 6.56387 6.80420 7.08466 7.10140 7.10606 7.11325 7.16215 7.16956 7.18874 7.20996 7.21995 7.22437 7.22953 7.24204 7.27292 7.27316 7.31042 7.32561 7.35318 7.35633 7.36208 7.36584 7.44022 7.44924 7.46475 7.48527 7.48796 7.49333 7.51801 7.53268 7.53613 7.53857 7.59251 7.59620 7.60326 7.62481 7.63975 7.66148 7.69479 7.70100 7.77607 7.83029 7.83081 7.85989 7.87212 7.89955 7.93741 7.94799 8.01618 8.02632 8.05328 8.06569 8.08634 8.15733 8.16484 8.17783 8.24380 8.26494 8.35800 8.36097 8.37851 8.37937 8.38143 8.38988 8.40219 8.40489 8.43087 8.43815 8.43894 8.45985 8.47745 8.50358 8.53330 8.63415 8.66883 8.68574 8.77531 8.82947 8.96576 9.30428 9.30440 9.45772 9.50080 9.61621 9.65567 9.67975 9.74514 9.75296 10.37692 10.48535 10.73082 11.22132 11.44537 24.72589 24.82887 25.06912 25.18383 25.26355 25.26426 25.50016 25.53028 25.82192 25.89102 25.89513 26.02944 26.04476 36.34842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.412015 0.771650 -0.152595 -0.152602 0.771648 -0.412007 -0.355195 -0.061469 0.369318 0.359707 0.369320 -0.061468 -0.355190 0.065819 0.065820 0.061234 0.026987 0.021811 0.026987 0.061235 -1.008996 -0.00000 0.0000 4.5569 0.0008 4.5569 -63.5221 -81.7433 -85.0896 -0.0000 -0.0005 -0.0033 13.2629 -4.9583 -8.3046 -0.0000 -0.0005 -0.0033 0.0003 42.1233 0.0002 0.0002 10.5456 0.0107 0.0000 0.3379 0.0042 -0.0010 -2622.3767 -721.4875 -99.7470 -0.0007 -0.0054 -0.0003 -0.0157 -0.0009 -0.0028 -616.3591 -594.0193 -146.8542 -0.0422 -0.0022 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2+.a8.q0.m1 0 1 Version=EM64L-G16RevB.01 State=1-A HF=-554.2944299 RMSD=2.467e-09 Dipole=-0.9085608,1.5455395,-0.0076893 Quadrupole=6.3812232,-0.207084,-6.1741392,5.918515,0.0283797,0.0009388 PG=C01 [X(C13H7N1)] 0 1.6654770938 1.6891743884 -0.0016377233 0 0.9589632455 0.5415352592 -0.0009511083 0 -0.4566957877 0.4312870226 -0.0057969078 0 -2.4654567785 -0.7496146507 -0.0093786852 0 -3.2502700157 -1.9329743678 -0.0087492822 0 -4.5966403046 -1.9921741009 -0.013207251 0 -5.3484905799 -0.7656806757 -0.0197606189 0 -4.6882376066 0.4309520073 -0.0210236591 0 -3.2607673442 0.4830287857 -0.0159748275 0 -2.5411923444 1.6781837379 -0.0169980033 0 -1.1469524392 1.7256894322 -0.0120927497 0 -0.4072215476 2.9476574778 -0.0132481497 0 0.9594588306 2.9426106415 -0.0083241012 0 2.7542752838 1.6924110137 0.0026408925 0 -5.1289913661 -2.9419696374 -0.0119596401 0 -6.4345103354 -0.804208152 -0.0236940595 0 -5.238759544 1.3670738421 -0.0258450563 0 -3.092020601 2.6151855469 -0.0220210562 0 -0.9574341448 3.883960948 -0.0181209713 0 1.5212927499 3.8728152108 -0.0093427618 0 -1.134210114 -0.7151851595 -0.0048622802