Gaussian 16 GINC-ANCHUELO ZGHIDA acridine-H2+.a5.q1.m2 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 1 2 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;1.5573,-.4403,.0066;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.a5.q1.m2.gjf-178227/Gau-16920.inp" -scrdir="/temporal/zghida/acridine-H2.a5.q1.m2.gjf-178227/" chk=acridine-H2.a5.q1.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2+.a5.q1.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 19 12 13 20 1.3646 1.4258 1.1 1.4328 1.1005 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 1.1 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 1 3 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 1 1 12 3 1 1 1 2 2 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 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 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 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 4 8 8 9 9 19 19 3 10 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 2 2 2 2 13 13 13 13 3 3 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 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 13 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.7643 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 179.9107 -0.0166 -179.9366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 441 245 737.4186676780 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 0.01690 0.01698 0.01749 0.01796 0.01823 0.01934 0.01938 0.01978 0.01999 0.02005 0.02100 0.02108 0.02114 0.02179 0.02183 0.02316 0.02320 0.12452 0.15987 0.16000 0.16000 0.16004 0.16023 0.16045 0.21316 0.22064 0.22366 0.22834 0.23506 0.24420 0.24811 0.24949 0.25480 0.32619 0.33606 0.33610 0.33632 0.33676 0.33682 0.33752 0.34071 0.35806 0.38282 0.39184 0.40200 0.40328 0.41156 0.41777 0.42636 0.44880 0.45780 0.48988 0.49758 0.51002 0.51404 0.51430 -3.67600837e-07 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 2.63242 2.67437 2.05181 2.68434 2.04900 2.75142 2.54198 2.65640 2.74595 2.53861 2.60048 2.66369 2.05226 2.64203 2.05104 2.67374 2.05230 2.65497 2.65504 2.05307 2.63376 2.59323 2.05129 2.11207 2.09090 2.08022 2.10890 2.11851 2.05578 2.07684 2.07060 2.13575 2.01401 2.11241 2.15677 2.19957 2.05012 2.12456 2.10851 2.10190 2.08881 2.09248 2.11556 2.08877 2.07886 2.08522 2.05177 2.14620 2.08392 2.10607 2.09320 2.06865 2.02383 2.19071 2.20395 2.04079 2.10934 2.13306 2.06953 0.00001 -3.14157 -3.14158 0.00002 -0.00004 3.14156 3.14155 -0.00004 0.00001 -3.14156 3.14159 0.00002 3.14159 0.00001 -0.00003 3.14157 -3.14159 0.00003 0.00003 -3.14157 -0.00003 3.14158 3.14158 0.00000 3.14159 -0.00002 -0.00003 3.14159 0.00002 -3.14157 3.14159 0.00000 -0.00001 3.14157 3.14157 -0.00003 0.00002 -3.14159 -3.14157 0.00001 -0.00000 3.14158 -3.14158 0.00001 0.00002 -3.14159 -3.14157 0.00001 -0.00004 3.14156 0.00006 -3.14154 0.00002 -0.00003 -0.00001 -0.00010 0.00001 0.00002 -0.00007 -0.00003 0.00001 -0.00007 0.00005 -0.00004 0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00005 -0.00012 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00008 0.00007 -0.00007 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00004 -0.00010 0.00006 -0.00000 -0.00005 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00015 0.00003 -0.00013 0.00001 0.00013 0.00013 -0.00001 0.00008 0.00009 0.00003 -0.00016 0.00007 0.00008 -0.00000 0.00001 0.00000 -0.00004 -0.00011 0.00003 0.00018 0.00005 0.00004 -0.00004 -0.00008 0.00012 0.00010 -0.00017 0.00007 -0.00006 0.00020 -0.00014 0.00003 0.00019 -0.00022 -0.00009 0.00016 -0.00020 0.00004 -0.00011 0.00015 -0.00004 0.00008 -0.00016 0.00008 -0.00006 0.00002 0.00005 0.00019 -0.00017 -0.00002 -0.00007 0.00002 0.00006 -0.00013 0.00011 0.00005 -0.00016 0.00023 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00016 0.00004 0.00001 -0.00028 -0.00007 0.00002 -0.00024 0.00008 0.00000 0.00001 0.00004 -0.00003 -0.00011 0.00005 -0.00008 -0.00020 0.00003 -0.00007 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00018 -0.00009 0.00028 0.00013 -0.00016 0.00003 0.00014 -0.00017 0.00003 -0.00028 0.00019 -0.00025 0.00006 -0.00001 0.00001 0.00000 -0.00011 0.00013 -0.00002 0.00008 0.00002 -0.00010 -0.00011 -0.00010 0.00021 0.00006 0.00014 -0.00020 -0.00031 0.00019 0.00002 -0.00022 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00006 0.00003 -0.00003 -0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00008 -0.00005 -0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00007 0.00005 -0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00005 0.00003 -0.00003 -0.00004 0.00005 -0.00014 -0.00000 -0.00029 0.00005 0.00014 -0.00015 -0.00008 0.00011 -0.00015 0.00011 -0.00016 0.00007 0.00012 -0.00003 -0.00010 0.00005 -0.00012 -0.00031 0.00006 0.00011 0.00007 0.00005 -0.00001 -0.00012 0.00013 -0.00008 -0.00027 0.00035 0.00007 0.00004 -0.00011 0.00017 0.00002 -0.00019 -0.00037 0.00035 -0.00045 0.00010 -0.00013 0.00016 -0.00003 -0.00003 -0.00003 0.00006 0.00002 0.00003 -0.00005 0.00008 -0.00027 0.00019 -0.00001 0.00015 -0.00014 -0.00044 0.00030 0.00007 -0.00037 0.00020 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00005 -0.00004 -0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00003 -0.00004 -0.00005 2.63247 2.67423 2.05181 2.68405 2.04905 2.75156 2.54184 2.65632 2.74605 2.53846 2.60059 2.66353 2.05233 2.64215 2.05102 2.67364 2.05236 2.65485 2.65473 2.05313 2.63388 2.59329 2.05133 2.11206 2.09078 2.08035 2.10882 2.11824 2.05612 2.07691 2.07064 2.13564 2.01418 2.11243 2.15658 2.19920 2.05046 2.12412 2.10861 2.10177 2.08897 2.09245 2.11552 2.08874 2.07892 2.08524 2.05180 2.14615 2.08400 2.10580 2.09339 2.06863 2.02398 2.19057 2.20351 2.04109 2.10941 2.13268 2.06972 0.00001 -3.14158 -3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00001 0.00001 3.14159 -3.14158 -0.00001 3.14158 -0.00002 0.00001 -3.14159 3.14159 -0.00002 -0.00000 -3.14157 0.00000 -3.14159 3.14157 -0.00001 -3.14159 0.00002 0.00000 3.14158 -0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14158 3.14159 -0.00001 -0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00000 0.00000 3.14159 0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000029 0.000549 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.834035e-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 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 19 12 13 20 1.393 1.4152 1.0858 1.4205 1.0843 1.456 1.3452 1.4057 1.4531 1.3434 1.3761 1.4096 1.086 1.3981 1.0854 1.4149 1.086 1.405 1.405 1.0864 1.3937 1.3723 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 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 1 1 12 3 1 1 1 2 2 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 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 12 20 20 4 121.0126 119.7997 119.1877 120.831 121.3817 117.7873 118.994 118.6367 122.3693 115.3943 121.032 123.5737 126.026 117.463 121.7285 120.8085 120.43 119.6798 119.8902 121.2124 119.6776 119.11 119.4743 117.5576 122.9681 119.3996 120.6689 119.9315 118.5247 115.9567 125.5186 126.2772 116.9286 120.8562 122.2152 118.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 4 8 8 9 9 19 19 3 10 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 2 2 2 2 13 13 13 13 3 3 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 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 13 1 0.0004 -179.9989 -179.9995 0.0012 -0.0021 179.9979 179.9977 -0.0022 0.0005 180.0021 -180.0002 0.0014 179.9998 0.0004 -0.0019 -180.0012 180.0003 0.0019 0.002 -179.9989 -0.0015 -180.0006 179.9993 0.0003 -180.0002 -0.0011 -0.0017 179.9996 0.001 180.0014 -180.0003 0.0001 -0.0007 -180.0011 -180.0011 -0.0015 0.001 180.0 180.0014 0.0004 -0.0002 -180.0005 -179.9993 0.0005 0.001 -179.9997 180.0012 0.0005 -0.0025 179.9982 0.0033 -DE/DX = 0.0|-DE/DX 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4.20649 4.24025 4.32531 4.35238 4.55907 4.71004 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1642 0.9864 1.0E-4 0.9864 0.1642 6.0E-4 -6.0E-4 -2.0E-4 1.0 -0.0736 0.0357 0.038 -9.881 4.788 5.093 -3.526 1.708 1.817 -3.296 1.597 1.699 1 C 13 -0.1013 0.9949 0.0 0.9949 0.1013 0.0 -0.0 -0.0 1.0 -0.1327 -0.1138 0.2466 -17.81 -15.277 33.087 -6.355 -5.451 11.806 -5.941 -5.096 11.037 2 C 13 0.0 -2.0E-4 1.0 -0.0115 0.9999 2.0E-4 0.9999 0.0115 -0.0 -0.0551 -0.0364 0.0915 -7.398 -4.88 12.278 -2.64 -1.741 4.381 -2.468 -1.628 4.095 3 C 13 0.0 0.0 1.0 -0.5503 0.8349 -0.0 0.8349 0.5503 -0.0 -0.1504 0.0115 0.1389 -20.177 1.542 18.634 -7.2 0.55 6.649 -6.73 0.514 6.216 4 C 13 0.9987 0.0519 0.0 -0.0 0.0 1.0 -0.0519 0.9987 -0.0 -0.6459 -0.2071 0.8531 -86.678 -27.794 114.472 -30.929 -9.917 40.846 -28.913 -9.271 38.184 5 C 13 0.0 0.0 1.0 0.6359 0.7718 -0.0 0.7718 -0.6359 0.0 -0.057 -0.0313 0.0882 -7.646 -4.195 11.842 -2.728 -1.497 4.225 -2.551 -1.399 3.95 6 C 13 0.9899 0.1421 -0.0 -0.1421 0.9899 0.0 0.0 -0.0 1.0 -0.08 0.0198 0.0602 -10.733 2.653 8.079 -3.83 0.947 2.883 -3.58 0.885 2.695 7 C 13 0.995 -0.1002 0.0 0.1002 0.995 -0.0 -0.0 0.0 1.0 -0.089 -0.0728 0.1618 -11.94 -9.767 21.707 -4.261 -3.485 7.746 -3.983 -3.258 7.241 8 C 13 0.0 0.0 1.0 0.9983 -0.0582 -0.0 0.0582 0.9983 -0.0 -0.0486 -0.0189 0.0675 -6.523 -2.539 9.062 -2.328 -0.906 3.234 -2.176 -0.847 3.023 9 C 13 0.9589 -0.2839 -0.0 0.2839 0.9589 -0.0 0.0 0.0 1.0 -0.1198 -0.072 0.1918 -16.072 -9.666 25.737 -5.735 -3.449 9.184 -5.361 -3.224 8.585 10 C 13 0.7364 0.6765 -0.0 -0.6765 0.7364 -1.0E-4 -1.0E-4 1.0E-4 1.0 -0.088 0.0408 0.0472 -11.81 5.473 6.338 -4.214 1.953 2.262 -3.94 1.825 2.114 11 C 13 0.0136 0.9999 0.0 0.9999 -0.0136 0.0 -0.0 -0.0 1.0 -1.0169 0.4627 0.5542 -136.456 62.09 74.366 -48.691 22.155 26.536 -45.517 20.711 24.806 12 C 13 -0.6967 0.7174 -0.0 0.7174 0.6967 1.0E-4 -0.0 -0.0 1.0 -0.1462 -0.0313 0.1775 -19.613 -4.204 23.816 -6.998 -1.5 8.498 -6.542 -1.402 7.944 13 C 13 -0.462 0.8869 0.0 0.0 0.0 1.0 0.8869 0.462 -0.0 -0.0083 0.0025 0.0058 -4.45 1.329 3.121 -1.588 0.474 1.113 -1.484 0.443 1.041 14 H 1 0.9992 -0.0397 0.0 -0.0 0.0 1.0 0.0397 0.9992 -0.0 -0.0088 -0.0018 0.0106 -4.716 -0.963 5.68 -1.683 -0.344 2.027 -1.573 -0.321 1.895 15 H 1 -0.0 -0.0 1.0 0.0266 0.9996 0.0 0.9996 -0.0266 0.0 -0.0156 -0.0142 0.0298 -8.332 -7.576 15.908 -2.973 -2.703 5.676 -2.779 -2.527 5.306 16 H 1 0.3935 0.9193 0.0 -0.0 -0.0 1.0 0.9193 -0.3935 -0.0 -0.0095 -0.0084 0.018 -5.081 -4.506 9.587 -1.813 -1.608 3.421 -1.695 -1.503 3.198 17 H 1 0.9997 -0.0242 0.0 -0.0 0.0 1.0 0.0242 0.9997 -0.0 -0.0135 -0.0049 0.0184 -7.207 -2.6 9.807 -2.572 -0.928 3.499 -2.404 -0.867 3.271 18 H 1 0.9852 -0.1713 -0.0 0.0 0.0 1.0 0.1713 0.9852 -0.0 -0.0237 0.0029 0.0208 -12.629 1.54 11.089 -4.506 0.549 3.957 -4.213 0.514 3.699 19 H 1 0.9068 -0.4215 0.0 0.4215 0.9068 -0.0 -0.0 0.0 1.0 -0.0194 0.0094 0.01 -10.362 5.016 5.346 -3.698 1.79 1.908 -3.457 1.673 1.783 20 H 1 -0.6352 2.1316 0.0000 2.2242 -15.7639 -63.5252 -78.5146 -3.7918 0.0002 0.0001 36.8373 -10.9239 -25.9134 -3.7918 0.0002 0.0001 -6.3167 14.0553 0.0000 -2.8281 -6.9181 0.0012 -0.3367 -1.1035 -0.0002 0.0010 -1793.9040 -593.4477 -78.1222 -1.8349 0.0039 -48.1710 0.0002 0.0001 0.0001 -467.6937 -531.1994 -126.8922 0.0021 0.0007 -1.5929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -553.9291717 1.779959 0. 0.852556 6.159E-9 5.789E-5 21.5083723,-2.2428177,-19.2655545,13.4961168,0.1096588,-0.0025556 C01 [X(C13H7N1)] -0.6233891 0.6140905 -0.0042151 0.000022053 0.000069307 -0.000000745 -0.000145416 -0.000061307 -0.000000353 0.000086676 -0.000049570 0.000004233 -0.000012972 -0.000037976 0.000003220 0.000115502 -0.000082275 -0.000001582 -0.000061424 0.000166159 0.000001624 -0.000043694 -0.000091612 -0.000000038 0.000045709 0.000032960 0.000000150 0.000014317 0.000057949 -0.000002111 0.000131827 -0.000015913 -0.000000111 -0.000096558 -0.000088571 -0.000002685 -0.000053385 0.000159202 0.000001577 0.000030088 -0.000147926 -0.000000014 -0.000005994 -0.000009807 0.000000766 0.000039284 0.000007655 -0.000000065 0.000019331 -0.000030089 -0.000000088 0.000011245 0.000004365 -0.000000763 -0.000005478 0.000011334 0.000000741 -0.000032831 -0.000005679 0.000000417 -0.000014814 0.000023003 -0.000001053 -0.000043469 0.000088791 -0.000003121 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:1.662,1.6734,-.0013;.9439,.4797,-.0003;-.4766,.4847,-.0056;-2.4687,-.6876,-.0093;-3.1989,-1.8888,-.0083;-4.5703,-2.0023,-.013;-5.3213,-.8095,-.0195;-4.6785,.432,-.021;-3.2668,.5267,-.016;-2.5828,1.754,-.0173;-1.1779,1.7606,-.0121;-.3735,2.8988,-.0127;.9985,2.9234,-.0076;2.7475,1.6501,.0028;1.446,-.4813,.0046;-5.0633,-2.97,-.0119;-6.4056,-.8572,-.0234;-5.2691,1.3434,-.0261;-3.1294,2.6929,-.0223;1.5606,3.852,-.0084;-1.1254,-.6937,-.0043; Gaussian 16 GINC-ANCHUELO ZGHIDA acridine-H2+.a5.q1.m2 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.662,1.6734,-.0013;.9439,.4797,-.0003;-.4766,.4847,-.0056;-2.4687,-.6876,-.0093;-3.1989,-1.8888,-.0083;-4.5703,-2.0023,-.013;-5.3213,-.8095,-.0195;-4.6785,.432,-.021;-3.2668,.5267,-.016;-2.5828,1.754,-.0173;-1.1779,1.7606,-.0121;-.3735,2.8988,-.0127;.9985,2.9234,-.0076;2.7475,1.6501,.0028;1.446,-.4813,.0046;-5.0633,-2.97,-.0119;-6.4056,-.8572,-.0234;-5.2691,1.3434,-.0261;-3.1294,2.6929,-.0223;1.5606,3.852,-.0084;-1.1254,-.6937,-.0043; acridine-H2+.a5.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 19 12 13 20 1.393 1.4152 1.0858 1.4205 1.0843 1.456 1.3452 1.4057 1.4531 1.3434 1.3761 1.4096 1.086 1.3981 1.0854 1.4149 1.086 1.405 1.405 1.0864 1.3937 1.3723 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 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 1 1 12 3 1 1 1 2 2 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 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 12 20 20 4 121.0126 119.7997 119.1877 120.831 121.3817 117.7873 118.994 118.6367 122.3693 115.3943 121.032 123.5737 126.026 117.463 121.7285 120.8085 120.43 119.6798 119.8902 121.2124 119.6776 119.11 119.4743 117.5576 122.9681 119.3996 120.6689 119.9315 118.5247 115.9567 125.5186 126.2772 116.9286 120.8562 122.2152 118.5751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 4 8 8 9 9 19 19 3 10 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 2 2 2 2 13 13 13 13 3 3 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 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 13 1 20 0.0004 -179.9989 -179.9995 0.0012 -0.0021 179.9979 179.9977 -0.0022 0.0005 -179.9979 179.9998 0.0014 179.9998 0.0004 -0.0019 179.9988 -179.9997 0.0019 0.002 -179.9989 -0.0015 179.9994 179.9993 0.0003 179.9998 -0.0011 -0.0017 179.9996 0.001 -179.9986 179.9997 0.0001 -0.0007 179.9989 179.9989 -0.0015 0.001 -180.0 -179.9986 0.0004 -0.0002 179.9995 -179.9993 0.0005 0.001 -179.9997 -179.9988 0.0005 -0.0025 179.9982 0.0033 -179.9967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01054 0.01370 0.01393 0.01496 0.01614 0.01754 0.01928 0.02000 0.02107 0.02416 0.02468 0.02531 0.02627 0.02699 0.02896 0.02994 0.03103 0.03204 0.10782 0.10945 0.11143 0.11499 0.11768 0.12242 0.12421 0.16192 0.16893 0.17990 0.18188 0.18815 0.19248 0.19527 0.20281 0.21329 0.24185 0.27792 0.28922 0.29558 0.34173 0.35672 0.35924 0.36216 0.36290 0.36334 0.36393 0.36507 0.36838 0.37264 0.40773 0.41454 0.41491 0.42297 0.45764 0.47561 0.47969 0.50287 0.53679 Angle between quadratic step and forces= 26.43 degrees. 1 2 0.00016478 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.63242 2.67437 2.05181 2.68434 2.04900 2.75142 2.54198 2.65640 2.74595 2.53861 2.60048 2.66369 2.05226 2.64203 2.05104 2.67374 2.05230 2.65497 2.65504 2.05307 2.63376 2.59323 2.05129 2.11207 2.09090 2.08022 2.10890 2.11851 2.05578 2.07684 2.07060 2.13575 2.01401 2.11241 2.15677 2.19957 2.05012 2.12456 2.10851 2.10190 2.08881 2.09248 2.11556 2.08877 2.07886 2.08522 2.05177 2.14620 2.08392 2.10607 2.09320 2.06865 2.02383 2.19071 2.20395 2.04079 2.10934 2.13306 2.06953 0.00001 -3.14157 -3.14158 0.00002 -0.00004 3.14156 3.14155 -0.00004 0.00001 -3.14156 3.14159 0.00002 3.14159 0.00001 -0.00003 3.14157 -3.14159 0.00003 0.00003 -3.14157 -0.00003 3.14158 3.14158 0.00000 3.14159 -0.00002 -0.00003 3.14159 0.00002 -3.14157 3.14159 0.00000 -0.00001 3.14157 3.14157 -0.00003 0.00002 -3.14159 -3.14157 0.00001 -0.00000 3.14158 -3.14158 0.00001 0.00002 -3.14159 -3.14157 0.00001 -0.00004 3.14156 0.00006 -3.14154 0.00002 -0.00003 -0.00001 -0.00010 0.00001 0.00002 -0.00007 -0.00003 0.00001 -0.00007 0.00005 -0.00004 0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00005 -0.00012 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00008 0.00007 -0.00007 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00004 -0.00010 0.00006 -0.00000 -0.00005 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00017 -0.00002 -0.00030 0.00003 0.00008 -0.00013 -0.00004 0.00005 -0.00014 0.00017 -0.00021 0.00007 0.00014 -0.00004 -0.00009 0.00004 -0.00007 -0.00031 0.00003 0.00018 0.00009 0.00005 0.00000 -0.00008 0.00008 -0.00010 -0.00032 0.00042 0.00008 0.00007 -0.00015 0.00018 0.00000 -0.00018 -0.00043 0.00039 -0.00050 0.00011 -0.00014 0.00010 0.00004 -0.00005 0.00002 0.00002 0.00005 -0.00000 -0.00004 0.00010 -0.00035 0.00025 0.00000 0.00019 -0.00020 -0.00049 0.00032 0.00007 -0.00038 0.00023 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00004 0.00003 -0.00006 -0.00006 0.00011 -0.00017 -0.00002 -0.00030 0.00003 0.00008 -0.00013 -0.00004 0.00005 -0.00014 0.00017 -0.00021 0.00007 0.00014 -0.00004 -0.00009 0.00004 -0.00007 -0.00031 0.00003 0.00018 0.00009 0.00005 0.00000 -0.00008 0.00008 -0.00010 -0.00032 0.00042 0.00008 0.00007 -0.00015 0.00018 0.00000 -0.00018 -0.00043 0.00039 -0.00050 0.00011 -0.00014 0.00010 0.00004 -0.00005 0.00002 0.00002 0.00005 -0.00000 -0.00004 0.00010 -0.00035 0.00025 0.00000 0.00019 -0.00020 -0.00049 0.00032 0.00007 -0.00038 0.00023 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00004 0.00003 -0.00006 -0.00006 2.63253 2.67420 2.05179 2.68404 2.04903 2.75150 2.54185 2.65636 2.74600 2.53847 2.60065 2.66348 2.05233 2.64218 2.05100 2.67365 2.05234 2.65491 2.65473 2.05311 2.63394 2.59332 2.05134 2.11207 2.09082 2.08029 2.10880 2.11819 2.05620 2.07692 2.07067 2.13560 2.01419 2.11241 2.15659 2.19914 2.05051 2.12406 2.10861 2.10176 2.08891 2.09252 2.11551 2.08879 2.07889 2.08527 2.05176 2.14615 2.08401 2.10572 2.09345 2.06865 2.02402 2.19052 2.20346 2.04111 2.10941 2.13267 2.06976 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000029 0.000503 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.105309e-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 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 19 12 13 20 1.393 1.4152 1.0858 1.4205 1.0843 1.456 1.3452 1.4057 1.4531 1.3434 1.3761 1.4096 1.086 1.3981 1.0854 1.4149 1.086 1.405 1.405 1.0864 1.3937 1.3723 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 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 1 1 12 3 1 1 1 2 2 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 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 12 20 20 4 121.0126 119.7997 119.1877 120.831 121.3817 117.7873 118.994 118.6367 122.3693 115.3943 121.032 123.5737 126.026 117.463 121.7285 120.8085 120.43 119.6798 119.8902 121.2124 119.6776 119.11 119.4743 117.5576 122.9681 119.3996 120.6689 119.9315 118.5247 115.9567 125.5186 126.2772 116.9286 120.8562 122.2152 118.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 4 8 8 9 9 19 19 3 10 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 2 2 2 2 13 13 13 13 3 3 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 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 13 1 0.0004 -179.9989 -179.9995 0.0012 -0.0021 179.9979 179.9977 -0.0022 0.0005 180.0021 179.9998 0.0014 -180.0002 0.0004 -0.0019 -180.0012 180.0003 0.0019 0.002 180.0011 -0.0015 -180.0006 179.9993 0.0003 -180.0002 -0.0011 -0.0017 -180.0004 0.001 180.0014 -180.0003 0.0001 -0.0007 179.9989 179.9989 -0.0015 0.001 180.0 -179.9986 0.0004 -0.0002 -180.0005 180.0007 0.0005 0.001 180.0003 180.0012 0.0005 -0.0025 179.9982 0.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 741.6063138680 21 21 21 1.00e+00 60 F 0.000000 1.393016 0.000000 2.446745 1.420492 0.000000 4.757832 3.606743 2.311445 0.000000 6.026362 4.772040 3.611663 1.405706 0.000000 7.235484 6.047056 4.789946 2.478942 1.376113 0.000000 7.411581 6.396501 5.014624 2.855210 2.381105 1.409563 0.000000 6.460849 5.622587 4.202231 2.477211 2.752357 2.436768 1.398103 0.000000 5.060384 4.210937 2.790508 1.453093 2.416490 2.845242 2.450877 1.414884 0.000000 4.245615 3.749911 2.459192 2.444248 3.694506 4.249696 3.751110 2.477748 1.404951 0.000000 2.841219 2.478447 1.455987 2.767659 4.171634 5.066378 4.875826 3.744236 2.426082 1.404986 0.000000 2.375925 2.754568 2.416350 4.153560 5.559106 6.452442 6.183235 4.961614 3.741329 2.488318 1.393728 0.000000 1.415215 2.444336 2.850193 5.006127 6.385584 7.434713 7.339994 6.199640 4.892536 3.767479 2.467576 1.372276 0.000000 1.085774 2.150055 3.428260 5.716094 6.919752 8.178648 8.435387 7.525227 6.118292 5.331386 3.926959 3.361590 2.163436 0.000000 2.165466 1.084285 2.151637 3.920199 4.853481 6.205631 6.775327 6.192252 4.819416 4.607446 3.451254 3.838739 3.434014 2.497296 0.000000 8.172516 6.927231 5.742151 3.455584 2.155219 1.086007 2.175853 3.423732 3.931241 5.335599 6.121674 7.512428 8.454462 9.074866 6.968837 0.000000 8.455203 7.470148 6.079006 3.940575 3.368631 2.163318 1.085366 2.155255 3.430415 4.629459 5.846559 7.105899 8.313528 9.490341 7.860683 2.503225 0.000000 6.938998 6.272800 4.868900 3.459374 3.838367 3.417933 2.153537 1.086032 2.162508 2.717498 4.112488 5.136779 6.463775 8.022534 6.958689 4.318311 2.476701 0.000000 4.898652 4.635743 3.451661 3.444501 4.582283 4.911422 4.131831 2.740720 2.170573 1.086438 2.162776 2.763527 4.134334 5.968714 5.568698 5.984077 4.830876 2.529823 0.000000 2.181037 3.428276 3.935686 6.069929 7.457223 8.477151 8.312136 7.114990 5.861868 4.644387 3.445809 2.156304 1.085493 2.501501 4.334866 9.508757 9.254098 7.275944 4.831113 0.000000 3.656834 2.378815 1.345160 1.343377 2.393254 3.685112 4.197565 3.727192 2.464781 2.848780 2.454883 3.670342 4.194595 4.526855 2.580163 4.548469 5.282816 4.617444 3.935179 5.280012 0.000000 C13H7N(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 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:3.6334,-.6567,0;2.4286,-1.356,0;1.1867,-.6665,0;-1.1238,-.7325,0;-2.3428,-1.4326,0;-3.5989,-.8705,0;-3.6815,.5366,0;-2.5195,1.3141,0;-1.2372,.7162,0;-.0462,1.4613,0;1.1878,.7895,0;2.4414,1.3985,0;3.6552,.7583,0;4.573,-1.2007,0;2.4049,-2.44,0;-4.4975,-1.4804,0;-4.6543,1.0179,0;-2.5974,2.3974,0;-.072,2.5475,0;4.5955,1.3007,.0001;.05,-1.3858,0; 2.3178159 0.4654074 0.3875825 1 -553.929171660 1.7800 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=916754491. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.75D-14 1.52D-09 XBig12= 2.93D+03 4.51D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.75D-14 1.52D-09 XBig12= 4.13D+02 4.39D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.69D+01 1.00D+00. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.45D-01 1.22D-01. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.71D-03 4.15D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 7.55D-06 3.44D-04. 60 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 2.72D-08 1.60D-05. 30 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 1.11D-10 8.92D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 3.18D-13 5.42D-08. 1 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 1.12D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 472 with 66 vectors. Isotropic polarizability for W= 0.000000 173.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.173 -1.743 134.437 0.000 -0.000 44.335 719.632 7.479 278.516 0.000 -0.000 71.107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 -0.04417 0.02772 -0.04288 -0.01286 0.39873 0.00414 0.04102 0.01154 0.01807 0.00523 -0.01345 -0.33841 0.00061 -0.00459 -0.00409 0.01158 0.00198 -0.00190 -0.00094 -0.01289 0.04322 -49.65937 31.16761 -48.20684 -14.45571 448.24378 4.65249 46.10874 12.96784 20.30982 5.88106 -15.11755 -380.44311 0.68979 -20.49921 -18.26864 51.78188 8.86072 -8.51456 -4.19712 -57.61329 13.96598 -17.71970 11.12138 -17.20140 -5.15816 159.94453 1.66012 16.45274 4.62725 7.24705 2.09851 -5.39432 -135.75156 0.24613 -7.31463 -6.51871 18.47706 3.16173 -3.03821 -1.49764 -20.55786 4.98341 -16.56458 10.39639 -16.08007 -4.82191 149.51803 1.55190 15.38022 4.32561 6.77463 1.96171 -5.04267 -126.90216 0.23009 -6.83780 -6.09376 17.27258 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -553.9291717 1.779959 0. 0.852555 6.479E-9 5.789E-5 0.1557112 0.1651691 21.5083827,-2.2428328,-19.2655499,13.4961069,0.1096588,-0.0025555 C01 [X(C13H7N1)] -0.6234044 0.6140823 -0.0042151 0.4911181 0.0494664 0.0018411 0.8192006 0.3531195 0.0017916 -0.0005698 -0.0010759 -0.0467559 -0.1731363 -0.0465047 -0.0003946 -0.6604398 -0.0404191 -0.0024011 0.0015069 -0.0001322 -0.0271871 -0.5091543 -0.3815963 -0.0012938 -0.7706523 -0.2301791 -0.0016653 -0.0000696 -0.0001905 0.1576328 -0.9665702 -0.5885253 -0.0023515 -0.3647442 -0.1050998 -0.0005405 -0.0030207 -0.0013537 0.1581498 -0.1763916 -0.3317691 0.0002619 0.211844 0.1827635 0.0003096 -0.0014304 -0.0017155 0.0296728 0.6506012 0.5806468 0.0006472 -0.0712582 0.0703387 -0.0005095 0.0026805 0.0019194 -0.007951 0.4198098 0.0244623 0.0015838 0.889411 0.2276508 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-0.0000108 0.0177476 0.0189366 0.000349 -0.0000663 0.0002822 0.1099471 0.0589445 0.0065493 -0.0003092 0.004127 0.0729948 0.0002122 -0.0002899 0.000231 0.1366348 0.1197381 -0.0088018 -0.0001238 0.0001221 0.1003567 0.0001833 -0.0001374 0.000165 0.1599386 0.9978179 0.7046004 0.0024882 0.7037971 0.1160683 0.0014478 0.0024462 0.0014168 -0.2614897 296.0821735|87.2641556|181.525536|0.6648849|-0.1012029|44.3375782 0.000022187 0.000069255 -0.000000745 -0.000145457 -0.000061384 -0.000000353 0.000086689 -0.000049516 0.000004225 -0.000013093 -0.000037969 0.000003216 0.000115416 -0.000082220 -0.000001582 -0.000061350 0.000166305 0.000001623 -0.000043588 -0.000091509 -0.000000038 0.000045825 0.000032879 0.000000151 0.000014190 0.000057905 -0.000002112 0.000131656 -0.000016084 -0.000000108 -0.000096658 -0.000088678 -0.000002687 -0.000053531 0.000159375 0.000001587 0.000030228 -0.000147845 -0.000000021 -0.000005909 -0.000009802 0.000000769 0.000039322 0.000007598 -0.000000066 0.000019355 -0.000030045 -0.000000089 0.000011354 0.000004360 -0.000000762 -0.000005407 0.000011239 0.000000743 -0.000032807 -0.000005656 0.000000415 -0.000014766 0.000023096 -0.000001053 -0.000043658 0.000088697 -0.000003112 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:1.662,1.6734,-.0013;.9439,.4797,-.0003;-.4766,.4847,-.0056;-2.4687,-.6876,-.0093;-3.1989,-1.8888,-.0083;-4.5703,-2.0023,-.013;-5.3213,-.8095,-.0195;-4.6785,.432,-.021;-3.2668,.5267,-.016;-2.5828,1.754,-.0173;-1.1779,1.7606,-.0121;-.3735,2.8988,-.0127;.9985,2.9234,-.0076;2.7475,1.6501,.0028;1.446,-.4813,.0046;-5.0633,-2.97,-.0119;-6.4056,-.8572,-.0234;-5.2691,1.3434,-.0261;-3.1294,2.6929,-.0223;1.5606,3.852,-.0084;-1.1254,-.6937,-.0043; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.662,1.6734,-.0013;.9439,.4797,-.0003;-.4766,.4847,-.0056;-2.4687,-.6876,-.0093;-3.1989,-1.8888,-.0083;-4.5703,-2.0023,-.013;-5.3213,-.8095,-.0195;-4.6785,.432,-.021;-3.2668,.5267,-.016;-2.5828,1.754,-.0173;-1.1779,1.7606,-.0121;-.3735,2.8988,-.0127;.9985,2.9234,-.0076;2.7475,1.6501,.0028;1.446,-.4813,.0046;-5.0633,-2.97,-.0119;-6.4056,-.8572,-.0234;-5.2691,1.3434,-.0261;-3.1294,2.6929,-.0223;1.5606,3.852,-.0084;-1.1254,-.6937,-.0043; chk=acridine-H2.a5.q1.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2+.a5.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.a5.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 45 741.6063138680 21 21 21 1.00e+00 60 F 0.000000 1.393016 0.000000 2.446745 1.420492 0.000000 4.757832 3.606743 2.311445 0.000000 6.026362 4.772040 3.611663 1.405706 0.000000 7.235484 6.047056 4.789946 2.478942 1.376113 0.000000 7.411581 6.396501 5.014624 2.855210 2.381105 1.409563 0.000000 6.460849 5.622587 4.202231 2.477211 2.752357 2.436768 1.398103 0.000000 5.060384 4.210937 2.790508 1.453093 2.416490 2.845242 2.450877 1.414884 0.000000 4.245615 3.749911 2.459192 2.444248 3.694506 4.249696 3.751110 2.477748 1.404951 0.000000 2.841219 2.478447 1.455987 2.767659 4.171634 5.066378 4.875826 3.744236 2.426082 1.404986 0.000000 2.375925 2.754568 2.416350 4.153560 5.559106 6.452442 6.183235 4.961614 3.741329 2.488318 1.393728 0.000000 1.415215 2.444336 2.850193 5.006127 6.385584 7.434713 7.339994 6.199640 4.892536 3.767479 2.467576 1.372276 0.000000 1.085774 2.150055 3.428260 5.716094 6.919752 8.178648 8.435387 7.525227 6.118292 5.331386 3.926959 3.361590 2.163436 0.000000 2.165466 1.084285 2.151637 3.920199 4.853481 6.205631 6.775327 6.192252 4.819416 4.607446 3.451254 3.838739 3.434014 2.497296 0.000000 8.172516 6.927231 5.742151 3.455584 2.155219 1.086007 2.175853 3.423732 3.931241 5.335599 6.121674 7.512428 8.454462 9.074866 6.968837 0.000000 8.455203 7.470148 6.079006 3.940575 3.368631 2.163318 1.085366 2.155255 3.430415 4.629459 5.846559 7.105899 8.313528 9.490341 7.860683 2.503225 0.000000 6.938998 6.272800 4.868900 3.459374 3.838367 3.417933 2.153537 1.086032 2.162508 2.717498 4.112488 5.136779 6.463775 8.022534 6.958689 4.318311 2.476701 0.000000 4.898652 4.635743 3.451661 3.444501 4.582283 4.911422 4.131831 2.740720 2.170573 1.086438 2.162776 2.763527 4.134334 5.968714 5.568698 5.984077 4.830876 2.529823 0.000000 2.181037 3.428276 3.935686 6.069929 7.457223 8.477151 8.312136 7.114990 5.861868 4.644387 3.445809 2.156304 1.085493 2.501501 4.334866 9.508757 9.254098 7.275944 4.831113 0.000000 3.656834 2.378815 1.345160 1.343377 2.393254 3.685112 4.197565 3.727192 2.464781 2.848780 2.454883 3.670342 4.194595 4.526855 2.580163 4.548469 5.282816 4.617444 3.935179 5.280012 0.000000 C13H7N(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 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:3.6334,-.6567,0;2.4286,-1.356,0;1.1867,-.6665,0;-1.1238,-.7325,0;-2.3428,-1.4326,0;-3.5989,-.8705,0;-3.6815,.5366,0;-2.5195,1.3141,0;-1.2372,.7162,0;-.0462,1.4613,0;1.1878,.7895,0;2.4414,1.3985,0;3.6552,.7583,0;4.573,-1.2007,0;2.4049,-2.44,0;-4.4975,-1.4804,0;-4.6543,1.0179,0;-2.5974,2.3974,0;-.072,2.5475,0;4.5955,1.3007,.0001;.05,-1.3858,0; 2.3178159 0.4654074 0.3875825 16 -554.080375646 1.7802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 -0.04923 0.01598 -0.04351 -0.00787 0.37738 0.00786 0.03985 0.00250 0.01924 -0.00655 -0.01843 -0.33288 -0.01037 -0.00447 -0.00352 0.01140 0.00210 -0.00156 -0.00050 -0.01249 0.03392 -55.34620 17.96820 -48.91029 -8.85132 424.24204 8.83063 44.79875 2.81512 21.62512 -7.36683 -20.72405 -374.22319 -11.65800 -19.95870 -15.73843 50.97692 9.39697 -6.98934 -2.24994 -55.80757 10.95853 -19.74890 6.41150 -17.45241 -3.15837 151.38011 3.15099 15.98531 1.00451 7.71638 -2.62867 -7.39486 -133.53214 -4.15986 -7.12176 -5.61586 18.18983 3.35307 -2.49397 -0.80284 -19.91353 3.91028 -18.46150 5.99355 -16.31472 -2.95248 141.51191 2.94558 14.94325 0.93902 7.21336 -2.45731 -6.91280 -124.82742 -3.88869 -6.65751 -5.24977 17.00407 3.13449 -2.33139 -0.75050 -18.61540 3.65537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.034974 -0.123784 0.097149 0.105784 -0.698592 0.037947 -0.087234 -0.095520 -0.020505 -0.123702 -0.029501 0.502663 -0.091296 0.002590 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ANCHUELO ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2+.a5.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-554.0803756 S2=1.780221 S2-1=0. S2A=0.853594 RMSD=5.430e-09 Dipole=-0.6218847,0.6200492,-0.0042287 Quadrupole=22.0071766,-2.3657332,-19.6414434,13.78295,0.1120322,-0.00227 PG=C01 [X(C13H7N1)] 0 1.6619750351 1.6733729672 -0.0012999039 0 0.9438783659 0.479710099 -0.000284076 0 -0.4765953182 0.4846516823 -0.0055706418 0 -2.4687349661 -0.687587988 -0.0093114956 0 -3.1988883245 -1.8887889786 -0.0082776913 0 -4.5703009519 -2.0023343731 -0.0130401167 0 -5.3213212811 -0.8095244696 -0.019537308 0 -4.6784678933 0.432018978 -0.0210081508 0 -3.2667666793 0.5267351719 -0.0160434214 0 -2.5828445841 1.7539821812 -0.0173163813 0 -1.1778836352 1.7606018067 -0.0121183926 0 -0.373519542 2.8987917178 -0.012662119 0 0.9985256465 2.9234242034 -0.0076083633 0 2.747490637 1.6500553785 0.0027918853 0 1.4460072275 -0.4812883333 0.0045537158 0 -5.0632703933 -2.9700076497 -0.0118589424 0 -6.4056334273 -0.8571743121 -0.023410961 0 -5.2691277142 1.3433700851 -0.0260536115 0 -3.1293532138 2.6929453363 -0.0222681108 0 1.5606310945 3.8520429188 -0.0083516766 0 -1.1253817322 -0.6937068519 -0.0043022372