Gaussian 16 GINC-CIBELES2-178 ZGHIDA acridine-H2.b6.q3.m2 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 45 245 (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 3 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;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-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.b6.q3.m2.gjf-177660/Gau-19833.inp" -scrdir="/temporal/zghida/acridine-H2.b6.q3.m2.gjf-177660/" chk=acridine-H2.b6.q3.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.b6.q3.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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.3646 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 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.4476 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 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 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 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 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 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 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 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 179.9717 0.0013 179.9091 -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 441 245 740.3456305262 21 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01685 0.01699 0.01711 0.01741 0.01786 0.01798 0.01901 0.01925 0.01992 0.02006 0.02030 0.02060 0.02071 0.02123 0.02192 0.02204 0.02371 0.02375 0.07421 0.14871 0.15593 0.16000 0.16000 0.16000 0.16000 0.17505 0.19398 0.22482 0.23322 0.23424 0.23971 0.24581 0.25000 0.26530 0.30726 0.33588 0.33630 0.33631 0.33668 0.33682 0.33685 0.33817 0.35754 0.38535 0.38755 0.39362 0.40218 0.41180 0.42616 0.44870 0.45370 0.45768 0.47443 0.50178 0.51135 0.54313 0.57267 -2.16521969e-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 2.50386 2.52504 2.77748 2.06713 2.74159 2.51926 2.77748 2.74159 2.51926 2.50386 2.06713 2.52504 2.71995 2.06703 2.67815 2.06426 2.68321 2.68321 2.05774 2.67815 2.71995 2.06426 2.06703 2.58166 1.83966 2.28826 2.15527 2.08254 2.03708 2.16356 2.08254 2.03708 2.16356 1.83966 2.15527 2.28826 2.58165 1.81570 2.28917 2.17831 2.14246 2.01021 2.13052 2.10436 2.04189 2.13693 2.08718 2.09800 2.09800 2.04189 2.10436 2.13693 2.14246 2.13052 2.01021 1.81570 2.28917 2.17831 2.06829 0.00025 -3.14118 -0.00021 -3.14158 -0.00012 3.14156 3.14133 -0.00018 -3.14151 0.00005 -0.00001 3.14156 3.14155 0.00004 0.00011 -3.14139 3.14159 0.00009 -0.00005 3.14151 -3.14152 0.00004 -3.14153 -0.00005 -0.00018 3.14131 0.00012 3.14158 0.00001 3.14150 -3.14146 0.00003 -0.00002 -3.14158 -3.14150 0.00013 -0.00001 -3.14159 3.14155 -0.00003 -0.00001 -3.14157 3.14157 0.00001 -0.00001 3.14148 3.14156 -0.00014 0.00004 3.14143 -3.14145 -0.00006 -0.00005 0.00007 0.00006 0.00001 -0.00003 0.00007 0.00006 -0.00003 0.00007 -0.00005 0.00001 0.00007 0.00007 -0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00007 0.00000 -0.00000 -0.00001 -0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00012 0.00018 -0.00000 0.00001 -0.00000 0.00018 0.00002 -0.00000 -0.00004 -0.00000 0.00012 0.00013 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00013 -0.00002 0.00002 0.00006 -0.00023 0.00026 -0.00003 0.00015 -0.00014 -0.00001 0.00015 -0.00014 -0.00001 -0.00023 -0.00003 0.00026 0.00006 0.00019 -0.00035 0.00016 -0.00028 0.00014 0.00014 0.00011 -0.00008 -0.00003 0.00013 -0.00006 -0.00006 -0.00008 0.00011 -0.00003 -0.00028 0.00014 0.00014 0.00019 -0.00035 0.00016 0.00006 -0.00009 -0.00009 0.00008 0.00006 0.00004 -0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00004 -0.00008 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00005 0.00007 -0.00006 -0.00004 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00010 0.00004 0.00009 0.00001 -0.00011 0.00011 0.00009 -0.00011 0.00011 -0.00010 0.00001 0.00004 -0.00003 -0.00002 0.00007 0.00001 -0.00005 -0.00006 0.00001 0.00007 -0.00003 0.00001 -0.00002 -0.00005 0.00005 0.00018 -0.00023 -0.00000 0.00004 -0.00004 -0.00000 0.00004 -0.00004 0.00005 -0.00023 0.00018 -0.00004 -0.00001 0.00001 0.00001 0.00006 -0.00015 0.00009 -0.00005 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 -0.00005 0.00000 0.00006 0.00009 -0.00015 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00010 0.00001 -0.00005 0.00003 0.00003 0.00009 0.00009 -0.00005 -0.00001 -0.00005 -0.00002 0.00010 0.00010 -0.00011 -0.00011 0.00000 0.00000 0.00008 0.00011 -0.00004 -0.00001 -0.00018 -0.00007 0.00006 0.00006 0.00004 0.00002 -0.00009 -0.00002 -0.00007 -0.00000 0.00004 0.00001 -0.00003 -0.00006 0.00006 -0.00003 0.00009 0.00000 -0.00003 -0.00007 0.00006 0.00002 -0.00001 0.00003 0.00003 0.00007 0.00001 0.00007 -0.00002 0.00003 -0.00014 0.00016 0.00027 0.00000 -0.00010 0.00011 0.00027 -0.00010 0.00011 -0.00014 0.00000 0.00016 0.00010 0.00000 0.00006 -0.00001 -0.00005 -0.00005 0.00002 0.00006 0.00010 -0.00001 0.00000 0.00002 -0.00018 0.00044 -0.00025 0.00015 -0.00010 -0.00005 0.00015 -0.00010 -0.00005 -0.00018 -0.00025 0.00044 0.00002 0.00018 -0.00035 0.00017 -0.00022 -0.00001 0.00023 0.00006 -0.00004 -0.00003 0.00013 -0.00006 -0.00006 -0.00003 0.00006 -0.00003 -0.00022 0.00023 -0.00001 0.00018 -0.00035 0.00017 0.00004 -0.00012 -0.00020 0.00009 0.00001 0.00007 0.00003 0.00013 0.00009 -0.00006 -0.00003 -0.00002 0.00001 0.00006 0.00002 -0.00012 -0.00013 -0.00000 -0.00001 0.00008 0.00010 -0.00005 -0.00003 -0.00013 0.00000 0.00011 0.00012 -0.00002 -0.00003 -0.00006 -0.00000 -0.00006 0.00001 0.00003 0.00000 -0.00004 -0.00006 0.00003 -0.00000 0.00006 0.00002 -0.00001 -0.00004 0.00002 -0.00000 -0.00000 0.00004 0.00002 0.00007 -0.00000 0.00007 -0.00004 0.00003 2.50371 2.52520 2.77775 2.06714 2.74149 2.51937 2.77775 2.74149 2.51937 2.50371 2.06714 2.52520 2.72005 2.06703 2.67821 2.06425 2.68316 2.68316 2.05776 2.67821 2.72005 2.06425 2.06703 2.58167 1.83947 2.28870 2.15501 2.08269 2.03699 2.16351 2.08269 2.03699 2.16351 1.83948 2.15501 2.28870 2.58167 1.81588 2.28882 2.17848 2.14224 2.01020 2.13075 2.10442 2.04186 2.13691 2.08730 2.09794 2.09794 2.04186 2.10442 2.13691 2.14224 2.13075 2.01020 1.81588 2.28882 2.17848 2.06834 0.00013 -3.14138 -0.00012 -3.14157 -0.00005 3.14158 3.14146 -0.00009 -3.14157 0.00002 -0.00002 3.14157 -3.14158 0.00006 -0.00001 -3.14152 3.14159 0.00008 0.00003 -3.14157 -3.14157 0.00001 3.14153 -0.00005 -0.00007 3.14143 0.00010 3.14156 -0.00005 3.14150 -3.14152 0.00004 0.00001 -3.14157 -3.14154 0.00006 0.00003 -3.14159 -3.14158 -0.00001 -0.00002 3.14157 -3.14159 0.00000 -0.00001 3.14151 3.14158 -0.00008 0.00003 3.14150 -3.14150 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000023 0.000625 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.079132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.325 1.3362 1.4698 1.0939 1.4508 1.3331 1.4698 1.4508 1.3331 1.325 1.0939 1.3362 1.4393 1.0938 1.4172 1.0924 1.4199 1.4199 1.0889 1.4172 1.4393 1.0924 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 147.9179 105.4046 131.1077 123.4877 119.321 116.7163 123.9627 119.3209 116.7164 123.9627 105.4047 123.4878 131.1075 147.9177 104.032 131.16 124.8081 122.7537 115.1766 122.0698 120.5709 116.9918 122.4373 119.5865 120.2068 120.2067 116.9918 120.5709 122.4373 122.7537 122.0698 115.1766 104.0319 131.1599 124.8082 118.5045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 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 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 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 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 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 0.0143 -179.9763 -0.0119 -179.9995 -0.0067 179.9979 179.9849 -0.0106 -179.9955 0.0029 -0.0004 179.998 -180.0026 0.0022 0.0061 -179.9885 179.9997 0.005 -0.0028 -180.0047 -179.9958 0.0022 180.0037 -0.0031 -0.0104 179.9836 0.007 179.9993 0.0006 179.9948 -179.9924 0.0018 -0.0011 -179.999 -179.9949 0.0072 -0.0003 -179.9997 -180.0024 -0.0017 -0.0005 180.0011 -180.0011 0.0005 -0.0003 179.9934 179.998 -0.0083 0.0022 179.9908 -179.9919 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3.67907 3.68451 3.74272 3.90124 3.91209 3.95621 4.00364 4.01663 4.19141 4.34713 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 -8.0E-4 1.0 0.8518 -0.5239 -0.0015 0.5239 0.8518 0.0 -0.0377 0.005 0.0327 -5.055 0.665 4.389 -1.804 0.237 1.566 -1.686 0.222 1.464 1 C 13 -0.2638 0.9646 -1.0E-4 0.9646 0.2638 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.1141 -0.1096 0.2237 -15.314 -14.707 30.022 -5.465 -5.248 10.712 -5.108 -4.906 10.014 2 C 13 -0.0 0.0 1.0 -0.3566 0.9343 -0.0 0.9343 0.3566 0.0 -0.0917 0.0369 0.0548 -12.302 4.953 7.349 -4.39 1.767 2.622 -4.104 1.652 2.451 3 C 13 0.0 0.0 1.0 0.3566 0.9343 -0.0 0.9343 -0.3566 -0.0 -0.0917 0.0369 0.0548 -12.302 4.953 7.349 -4.39 1.767 2.622 -4.104 1.652 2.451 4 C 13 0.2638 0.9646 -1.0E-4 0.9646 -0.2638 1.0E-4 -1.0E-4 1.0E-4 1.0 -0.1141 -0.1096 0.2237 -15.314 -14.707 30.022 -5.465 -5.248 10.712 -5.108 -4.906 10.014 5 C 13 -0.0011 -7.0E-4 1.0 0.8518 0.5239 0.0013 -0.5239 0.8518 1.0E-4 -0.0377 0.005 0.0327 -5.054 0.665 4.389 -1.804 0.237 1.566 -1.686 0.222 1.464 6 C 13 -0.4292 0.9032 -0.0 0.9032 0.4292 -0.0 0.0 0.0 1.0 -0.0919 -0.0811 0.173 -12.334 -10.885 23.219 -4.401 -3.884 8.285 -4.114 -3.631 7.745 7 C 13 -0.4301 0.9028 1.0E-4 0.9028 0.4301 1.0E-4 -1.0E-4 -1.0E-4 1.0 -0.0621 -0.0498 0.1119 -8.338 -6.676 15.014 -2.975 -2.382 5.357 -2.781 -2.227 5.008 8 C 13 -1.0E-4 1.0E-4 1.0 -0.1554 0.9878 -1.0E-4 0.9878 0.1554 0.0 -0.0095 -0.001 0.0105 -1.273 -0.139 1.413 -0.454 -0.05 0.504 -0.425 -0.046 0.471 9 C 13 0.0 1.0 1.0E-4 1.0 -0.0 -0.0 0.0 -1.0E-4 1.0 -0.1082 -0.1078 0.2161 -14.523 -14.469 28.993 -5.182 -5.163 10.345 -4.844 -4.827 9.671 10 C 13 0.0 -1.0E-4 1.0 0.1554 0.9878 1.0E-4 0.9878 -0.1554 -0.0 -0.0095 -0.001 0.0105 -1.273 -0.139 1.413 -0.454 -0.05 0.504 -0.425 -0.046 0.471 11 C 13 0.4301 0.9028 1.0E-4 0.9028 -0.4301 -1.0E-4 1.0E-4 -1.0E-4 1.0 -0.0621 -0.0498 0.1119 -8.338 -6.676 15.014 -2.975 -2.382 5.357 -2.781 -2.227 5.008 12 C 13 0.4292 0.9032 -0.0 0.9032 -0.4292 0.0 -0.0 0.0 1.0 -0.0919 -0.0811 0.173 -12.334 -10.885 23.219 -4.401 -3.884 8.285 -4.114 -3.631 7.745 13 C 13 0.9999 0.0166 -1.0E-4 1.0E-4 0.0 1.0 -0.0166 0.9999 -0.0 -0.011 -0.0036 0.0146 -5.89 -1.909 7.799 -2.102 -0.681 2.783 -1.965 -0.637 2.601 14 H 1 0.9999 -0.0166 0.0 -0.0 -0.0 1.0 0.0166 0.9999 0.0 -0.011 -0.0036 0.0146 -5.89 -1.909 7.799 -2.102 -0.681 2.783 -1.965 -0.637 2.601 15 H 1 0.311 0.9504 0.0 0.0 -0.0 1.0 0.9504 -0.311 -0.0 -0.0114 -0.0026 0.014 -6.071 -1.393 7.464 -2.166 -0.497 2.663 -2.025 -0.465 2.49 16 H 1 0.9945 -0.1048 2.0E-4 -2.0E-4 -0.0 1.0 0.1048 0.9945 0.0 -0.0059 -0.0037 0.0096 -3.148 -1.963 5.111 -1.123 -0.7 1.824 -1.05 -0.655 1.705 17 H 1 1.0 0.0 -0.0 0.0 -0.0 1.0 -0.0 1.0 0.0 -0.0116 -0.0036 0.0153 -6.216 -1.923 8.139 -2.218 -0.686 2.904 -2.073 -0.642 2.715 18 H 1 0.9945 0.1048 -2.0E-4 2.0E-4 0.0 1.0 -0.1048 0.9945 0.0 -0.0059 -0.0037 0.0096 -3.148 -1.963 5.11 -1.123 -0.7 1.824 -1.05 -0.655 1.705 19 H 1 -0.311 0.9504 0.0 -0.0 -0.0 1.0 0.9504 0.311 1.0E-4 -0.0114 -0.0026 0.014 -6.071 -1.393 7.464 -2.166 -0.497 2.663 -2.025 -0.465 2.49 20 H 1 -0.0000 1.6933 0.0003 1.6933 74.3470 -27.9227 -74.1440 -0.0000 -0.0001 -0.0018 83.5869 -18.6828 -64.9041 -0.0000 -0.0001 -0.0018 -0.0002 3.3670 0.0003 -0.0000 24.5776 0.0010 0.0000 -0.7066 0.0043 -0.0015 -282.1108 -383.9728 -71.1748 0.0001 -0.0048 -0.0002 -0.0156 0.0000 -0.0012 -212.8338 -458.1028 -124.0447 -0.0151 0.0009 -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)|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)|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) 0 2-A -552.8940817 0.769379 0. 0.750313 9.65E-9 4.565E-5 42.6161629,5.6375991,-48.2537619,33.2187829,0.2230198,-0.0308691 C01 [X(C13H7N1)] -0.337611 0.5742974 -0.0025448 -0.000000192 -0.000109620 0.000005999 0.000113239 0.000075106 0.000000888 -0.000019378 0.000086792 0.000000296 -0.000066581 0.000059467 0.000005028 -0.000121692 -0.000063152 -0.000002295 0.000097056 -0.000052565 0.000003637 -0.000079629 0.000008684 -0.000002651 0.000035620 0.000100052 -0.000004565 0.000060029 -0.000012702 0.000001678 0.000030110 -0.000050344 -0.000002020 -0.000018494 -0.000058871 0.000001345 -0.000104884 0.000017886 -0.000002274 0.000031069 0.000073398 -0.000006988 -0.000027166 -0.000023954 -0.000003944 0.000034236 0.000012135 -0.000002289 0.000005357 -0.000012668 0.000001559 -0.000022548 -0.000013511 0.000000886 -0.000004731 0.000007998 0.000000223 0.000022708 0.000013108 0.000001009 0.000008399 -0.000010751 0.000002590 0.000027472 -0.000046489 0.000001888 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:1.373,1.6667,-.0037;.9748,.403,-.0016;-.494,.4565,-.0069;-2.4694,-.7048,-.0106;-3.137,-2.0142,-.0093;-4.4349,-1.7475,-.0145;-5.401,-.8245,-.0202;-4.6887,.4262,-.0211;-3.2736,.5027,-.0165;-2.5778,1.7404,-.0174;-1.1579,1.7465,-.0126;-.4028,2.9458,-.0131;1.0364,2.9598,-.0082;1.5447,-.5306,.003;-2.5984,-2.9663,-.0048;-6.4904,-.9227,-.0237;-5.3178,1.3192,-.0256;-3.1296,2.6791,-.0217;-.8772,3.9298,-.0174;1.652,3.864,-.0086;-1.1363,-.7117,-.006; Gaussian 16 GINC-CIBELES2-178 ZGHIDA acridine-H2.b6.q3.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:1.373,1.6667,-.0037;.9748,.403,-.0016;-.494,.4565,-.0069;-2.4694,-.7048,-.0106;-3.137,-2.0142,-.0093;-4.4349,-1.7475,-.0145;-5.401,-.8245,-.0202;-4.6887,.4262,-.0211;-3.2736,.5027,-.0165;-2.5778,1.7404,-.0174;-1.1579,1.7465,-.0126;-.4028,2.9458,-.0131;1.0364,2.9598,-.0082;1.5447,-.5306,.003;-2.5984,-2.9663,-.0048;-6.4904,-.9227,-.0237;-5.3178,1.3192,-.0256;-3.1296,2.6791,-.0217;-.8772,3.9298,-.0174;1.652,3.864,-.0086;-1.1363,-.7117,-.006; acridine-H2.b6.q3.m2 Redundant internal coordinates found in file. (old form). Charge = 3 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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.325 1.3362 1.4698 1.0939 1.4508 1.3331 1.4698 1.4508 1.3331 1.325 1.0939 1.3362 1.4393 1.0938 1.4172 1.0924 1.4199 1.4199 1.0889 1.4172 1.4393 1.0924 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 147.9179 105.4046 131.1077 123.4877 119.321 116.7163 123.9627 119.3209 116.7164 123.9627 105.4047 123.4878 131.1075 147.9177 104.032 131.16 124.8081 122.7537 115.1766 122.0698 120.5709 116.9918 122.4373 119.5865 120.2068 120.2067 116.9918 120.5709 122.4373 122.7537 122.0698 115.1766 104.0319 131.1599 124.8082 118.5045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 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 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 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 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 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 0.0143 -179.9763 -0.0119 -179.9995 -0.0067 179.9979 179.9849 -0.0106 -179.9955 0.0029 -0.0004 179.998 179.9974 0.0022 0.0061 -179.9885 179.9997 0.005 -0.0028 179.9953 -179.9958 0.0022 -179.9963 -0.0031 -0.0104 179.9836 0.007 179.9993 0.0006 179.9948 -179.9924 0.0018 -0.0011 -179.999 -179.9949 0.0072 -0.0003 -179.9997 179.9976 -0.0017 -0.0005 -179.9989 179.9989 0.0005 -0.0003 179.9934 179.998 -0.0083 0.0022 179.9908 -179.9919 -0.0033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00546 0.00550 0.01034 0.01055 0.01394 0.01424 0.01523 0.01572 0.01832 0.01955 0.02095 0.02193 0.02207 0.02850 0.02897 0.03044 0.03460 0.03552 0.06109 0.06698 0.08649 0.08770 0.11270 0.11524 0.12234 0.12765 0.13014 0.14918 0.16213 0.16623 0.18284 0.18816 0.19492 0.20782 0.22973 0.23123 0.24333 0.27903 0.31339 0.32453 0.33751 0.34619 0.34653 0.34709 0.34941 0.34995 0.35153 0.35850 0.37461 0.40804 0.40968 0.45771 0.48642 0.48660 0.53118 0.54563 0.54742 Angle between quadratic step and forces= 49.30 degrees. 1 2 0.00020395 0.00000006 0.00000006 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 2.50386 2.52504 2.77748 2.06713 2.74159 2.51926 2.77748 2.74159 2.51926 2.50386 2.06713 2.52504 2.71995 2.06703 2.67815 2.06426 2.68321 2.68321 2.05774 2.67815 2.71995 2.06426 2.06703 2.58166 1.83966 2.28826 2.15527 2.08254 2.03708 2.16356 2.08254 2.03708 2.16356 1.83966 2.15527 2.28826 2.58165 1.81570 2.28917 2.17831 2.14246 2.01021 2.13052 2.10436 2.04189 2.13693 2.08718 2.09800 2.09800 2.04189 2.10436 2.13693 2.14246 2.13052 2.01021 1.81570 2.28917 2.17831 2.06829 0.00025 -3.14118 -0.00021 -3.14158 -0.00012 3.14156 3.14133 -0.00018 -3.14151 0.00005 -0.00001 3.14156 3.14155 0.00004 0.00011 -3.14139 3.14159 0.00009 -0.00005 3.14151 -3.14152 0.00004 -3.14153 -0.00005 -0.00018 3.14131 0.00012 3.14158 0.00001 3.14150 -3.14146 0.00003 -0.00002 -3.14158 -3.14150 0.00013 -0.00001 -3.14159 3.14155 -0.00003 -0.00001 -3.14157 3.14157 0.00001 -0.00001 3.14148 3.14156 -0.00014 0.00004 3.14143 -3.14145 -0.00006 -0.00005 0.00007 0.00006 0.00001 -0.00003 0.00007 0.00006 -0.00003 0.00007 -0.00005 0.00001 0.00007 0.00007 -0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00007 0.00000 -0.00000 -0.00001 -0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00019 0.00031 0.00000 -0.00017 0.00012 0.00032 -0.00017 0.00012 -0.00019 0.00000 0.00019 0.00012 -0.00001 0.00006 -0.00001 -0.00009 -0.00009 0.00002 0.00006 0.00012 -0.00001 -0.00001 -0.00003 -0.00016 0.00065 -0.00049 0.00016 -0.00012 -0.00004 0.00017 -0.00012 -0.00004 -0.00017 -0.00049 0.00066 -0.00002 0.00019 -0.00032 0.00012 -0.00022 -0.00011 0.00033 0.00005 -0.00001 -0.00004 0.00010 -0.00005 -0.00005 -0.00001 0.00005 -0.00004 -0.00022 0.00033 -0.00011 0.00020 -0.00031 0.00012 0.00000 -0.00025 -0.00041 0.00021 -0.00001 0.00012 0.00004 0.00026 0.00018 -0.00008 -0.00005 0.00001 0.00003 0.00005 -0.00004 -0.00011 -0.00020 0.00001 -0.00009 0.00005 0.00008 -0.00007 -0.00004 -0.00006 0.00005 0.00018 0.00029 -0.00012 0.00001 -0.00001 0.00009 -0.00013 -0.00003 0.00002 -0.00002 -0.00009 -0.00013 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00012 0.00003 0.00014 -0.00004 0.00016 -0.00014 0.00006 -0.00019 0.00019 0.00031 0.00000 -0.00017 0.00012 0.00032 -0.00017 0.00012 -0.00019 0.00000 0.00019 0.00012 -0.00001 0.00006 -0.00001 -0.00009 -0.00009 0.00002 0.00006 0.00012 -0.00001 -0.00001 -0.00003 -0.00016 0.00065 -0.00049 0.00016 -0.00012 -0.00004 0.00017 -0.00012 -0.00004 -0.00017 -0.00049 0.00066 -0.00002 0.00019 -0.00032 0.00012 -0.00022 -0.00011 0.00033 0.00005 -0.00001 -0.00004 0.00010 -0.00005 -0.00005 -0.00001 0.00005 -0.00004 -0.00022 0.00033 -0.00011 0.00020 -0.00031 0.00012 0.00000 -0.00025 -0.00041 0.00021 -0.00001 0.00012 0.00004 0.00026 0.00018 -0.00008 -0.00005 0.00001 0.00003 0.00005 -0.00004 -0.00011 -0.00020 0.00001 -0.00009 0.00005 0.00008 -0.00007 -0.00004 -0.00006 0.00005 0.00018 0.00029 -0.00012 0.00001 -0.00001 0.00009 -0.00013 -0.00003 0.00002 -0.00002 -0.00009 -0.00013 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00012 0.00003 0.00014 -0.00004 0.00016 -0.00014 0.00006 2.50367 2.52523 2.77780 2.06714 2.74142 2.51938 2.77780 2.74142 2.51938 2.50367 2.06714 2.52523 2.72007 2.06702 2.67822 2.06425 2.68312 2.68312 2.05777 2.67822 2.72007 2.06425 2.06702 2.58163 1.83949 2.28891 2.15478 2.08271 2.03696 2.16352 2.08271 2.03696 2.16352 1.83949 2.15478 2.28891 2.58163 1.81590 2.28886 2.17843 2.14224 2.01010 2.13085 2.10441 2.04188 2.13690 2.08727 2.09796 2.09796 2.04188 2.10441 2.13690 2.14224 2.13085 2.01010 1.81590 2.28886 2.17843 2.06830 -0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000023 0.001043 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.457795e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.325 1.3362 1.4698 1.0939 1.4508 1.3331 1.4698 1.4508 1.3331 1.325 1.0939 1.3362 1.4393 1.0938 1.4172 1.0924 1.4199 1.4199 1.0889 1.4172 1.4393 1.0924 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 147.9179 105.4046 131.1077 123.4877 119.321 116.7163 123.9627 119.3209 116.7164 123.9627 105.4047 123.4878 131.1075 147.9177 104.032 131.16 124.8081 122.7537 115.1766 122.0698 120.5709 116.9918 122.4373 119.5865 120.2068 120.2067 116.9918 120.5709 122.4373 122.7537 122.0698 115.1766 104.0319 131.1599 124.8082 118.5045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 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 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 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 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 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 0.0143 180.0237 -0.0119 -179.9995 -0.0067 -180.0021 -180.0151 -0.0106 180.0045 0.0029 -0.0004 179.998 -180.0026 0.0022 0.0061 180.0115 179.9997 0.005 -0.0028 179.9953 180.0042 0.0022 180.0037 -0.0031 -0.0104 -180.0164 0.007 179.9993 0.0006 -180.0052 180.0076 0.0018 -0.0011 180.001 180.0051 0.0072 -0.0003 -179.9997 -180.0024 -0.0017 -0.0005 180.0011 -180.0011 0.0005 -0.0003 -180.0066 -180.002 -0.0083 0.0022 179.9908 180.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 44 747.5036901490 21 21 21 1.00e+00 60 F 0.000000 1.324983 0.000000 2.224959 1.469781 0.000000 4.515345 3.617980 2.291462 0.000000 5.821470 4.769672 3.617979 1.469780 0.000000 6.737141 5.821473 4.515347 2.224961 1.324984 0.000000 7.217642 6.492935 5.071494 2.934072 2.557564 1.336195 0.000000 6.187440 5.663635 4.194889 2.490935 2.891992 2.188547 1.439338 0.000000 4.790237 4.249604 2.780011 1.450787 2.520605 2.532226 2.507477 1.417219 0.000000 3.951537 3.796032 2.447603 2.447603 3.796030 3.951538 3.814392 2.486625 1.419893 0.000000 2.532224 2.520607 1.450787 2.780011 4.249603 4.790239 4.961235 3.769598 2.454189 1.419894 0.000000 2.188546 2.891994 2.490935 4.194889 5.663633 6.187442 6.260750 4.971647 3.769598 2.486626 1.417218 0.000000 1.336195 2.557565 2.934072 5.071493 6.492933 7.217643 7.467402 6.260749 4.961235 3.814392 2.507476 1.439337 0.000000 2.204090 1.093881 2.265177 4.017938 4.911179 6.102198 6.952005 6.306552 4.927949 4.706749 3.534093 3.984820 3.527311 0.000000 6.102196 4.911180 4.017938 2.265176 1.093881 2.204089 3.527310 3.984819 3.534092 4.706747 4.927949 6.306552 6.952004 4.806015 0.000000 8.278849 7.582048 6.153010 4.026939 3.526610 2.214895 1.093824 2.250678 3.518477 4.732953 5.963218 7.212747 8.469208 8.044759 4.395955 0.000000 6.699933 6.359044 4.900425 3.494341 3.983462 3.191373 2.145381 1.092359 2.201295 2.772249 4.181827 5.177173 6.562669 7.107599 5.075557 2.530042 0.000000 4.615110 4.693346 3.447733 3.447733 4.693344 4.615111 4.175517 2.739808 2.181195 1.088911 2.181196 2.739808 4.175517 5.670368 5.670367 4.926267 2.576372 0.000000 3.191372 3.983464 3.494341 4.900425 6.359043 6.699935 6.562669 5.177173 4.181827 2.772250 2.201295 1.092359 2.145380 5.075559 7.107598 7.419908 5.151185 2.576373 0.000000 2.214895 3.526609 4.026938 6.153010 7.582046 8.278851 8.469209 7.212747 5.963218 4.732954 3.518477 2.250678 1.093824 4.395954 8.044759 9.445192 7.419909 4.926269 2.530044 0.000000 3.457402 2.387322 1.333134 1.333134 2.387321 3.457404 4.266236 3.730288 2.458253 2.844460 2.458253 3.730288 4.266235 2.687153 2.687153 5.358310 4.648702 3.933371 4.648702 5.358309 0.000000 C13H7N(3+,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:3.3686,-.6487,0;2.3848,-1.5363,0;1.1457,-.7458,0;-1.1457,-.7458,-.0001;-2.3848,-1.5363,0;-3.3686,-.6487,0;-3.7337,.6367,0;-2.4858,1.3539,0;-1.2271,.7027,0;0,1.4171,0;1.2271,.7027,0;2.4858,1.3539,0;3.7337,.6367,0;2.403,-2.63,.0003;-2.403,-2.63,.0002;-4.7226,1.1041,0;-2.5756,2.4426,0;0,2.506,0;2.5756,2.4426,-.0001;4.7226,1.1041,-.0001;0,-1.4274,0; 2.1695248 0.4909845 0.4003756 1 -552.894081734 0.7694 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=916754477. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.70D-14 1.52D-09 XBig12= 2.77D+03 4.44D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.70D-14 1.52D-09 XBig12= 3.03D+02 4.16D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 1.41D+01 6.99D-01. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 1.06D-01 7.36D-02. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 7.08D-04 4.18D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 2.85D-06 2.29D-04. 57 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 1.17D-08 1.40D-05. 29 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 4.45D-11 6.79D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 1.87D-13 4.88D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 5.38D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 66 vectors. Isotropic polarizability for W= 0.000000 162.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.720 0.000 133.610 -0.000 -0.000 41.719 684.038 0.000 290.183 -0.000 0.002 66.876 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 -0.01399 0.02154 -0.01557 -0.01557 0.02154 -0.01399 0.01476 0.00911 -0.00556 0.02105 -0.00556 0.00911 0.01476 -0.00328 -0.00328 -0.00246 -0.00140 -0.00309 -0.00140 -0.00246 0.03947 -15.72210 24.21650 -17.50064 -17.50059 24.21649 -15.72203 16.59352 10.24458 -6.24890 23.66777 -6.24878 10.24435 16.59371 -14.64320 -14.64319 -10.98565 -6.27788 -13.79202 -6.27776 -10.98574 12.75164 -5.61004 8.64105 -6.24466 -6.24465 8.64105 -5.61001 5.92098 3.65552 -2.22976 8.44525 -2.22972 3.65544 5.92105 -5.22506 -5.22506 -3.91995 -2.24010 -4.92134 -2.24006 -3.91999 4.55010 -5.24433 8.07775 -5.83758 -5.83757 8.07775 -5.24430 5.53500 3.41722 -2.08441 7.89472 -2.08437 3.41715 5.53507 -4.88444 -4.88444 -3.66442 -2.09408 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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)|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) 0 2-A -552.8940817 0.769379 0. 0.750313 7.727E-9 4.565E-5 0.1488428 0.1589664 42.6161427,5.6376058,-48.2537484,33.2187657,0.2230197,-0.0308694 C01 [X(C13H7N1)] -0.3376167 0.5743118 -0.0025449 0.6995898 0.0455272 0.0013409 0.52437 0.915676 0.0000556 0.000081 -0.0014561 0.2825745 0.0522706 -0.0233332 -0.000163 -0.2228981 -0.3640667 0.0005626 0.0004766 0.0012382 0.1146025 -0.3335701 -0.271691 -0.0009239 -0.83259 -0.2808751 -0.0017177 0.000849 0.0003432 0.1451952 -0.762592 -0.5937886 -0.0015255 -0.0328925 0.1481552 -0.0001124 -0.0032343 -0.0021762 0.1451876 -0.370222 0.0122647 -0.0017117 0.2118302 0.0584311 0.0008965 -0.0022817 0.0001375 0.1145966 1.1067394 0.2977494 0.0020405 -0.181097 0.5085253 -0.0012587 0.003203 0.0004008 0.2825798 0.0469944 -0.1097751 -0.0000262 1.1448367 0.1811017 0.00383 -0.0031683 -0.0003509 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-0.000013606 0.000000886 -0.000004600 0.000007767 0.000000223 0.000022789 0.000012992 0.000001010 0.000008386 -0.000010799 0.000002591 0.000027516 -0.000046521 0.000001886 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:1.373,1.6667,-.0037;.9748,.403,-.0016;-.494,.4565,-.0069;-2.4694,-.7048,-.0106;-3.137,-2.0142,-.0093;-4.4349,-1.7475,-.0145;-5.401,-.8245,-.0202;-4.6887,.4262,-.0211;-3.2736,.5027,-.0165;-2.5778,1.7404,-.0174;-1.1579,1.7465,-.0126;-.4028,2.9458,-.0131;1.0364,2.9598,-.0082;1.5447,-.5306,.003;-2.5984,-2.9663,-.0048;-6.4904,-.9227,-.0237;-5.3178,1.3192,-.0256;-3.1296,2.6791,-.0217;-.8772,3.9298,-.0174;1.652,3.864,-.0086;-1.1363,-.7117,-.006; 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:1.373,1.6667,-.0037;.9748,.403,-.0016;-.494,.4565,-.0069;-2.4694,-.7048,-.0106;-3.137,-2.0142,-.0093;-4.4349,-1.7475,-.0145;-5.401,-.8245,-.0202;-4.6887,.4262,-.0211;-3.2736,.5027,-.0165;-2.5778,1.7404,-.0174;-1.1579,1.7465,-.0126;-.4028,2.9458,-.0131;1.0364,2.9598,-.0082;1.5447,-.5306,.003;-2.5984,-2.9663,-.0048;-6.4904,-.9227,-.0237;-5.3178,1.3192,-.0256;-3.1296,2.6791,-.0217;-.8772,3.9298,-.0174;1.652,3.864,-.0086;-1.1363,-.7117,-.006; chk=acridine-H2.b6.q3.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.b6.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b6.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 44 747.5036901490 21 21 21 1.00e+00 60 F 0.000000 1.324983 0.000000 2.224959 1.469781 0.000000 4.515345 3.617980 2.291462 0.000000 5.821470 4.769672 3.617979 1.469780 0.000000 6.737141 5.821473 4.515347 2.224961 1.324984 0.000000 7.217642 6.492935 5.071494 2.934072 2.557564 1.336195 0.000000 6.187440 5.663635 4.194889 2.490935 2.891992 2.188547 1.439338 0.000000 4.790237 4.249604 2.780011 1.450787 2.520605 2.532226 2.507477 1.417219 0.000000 3.951537 3.796032 2.447603 2.447603 3.796030 3.951538 3.814392 2.486625 1.419893 0.000000 2.532224 2.520607 1.450787 2.780011 4.249603 4.790239 4.961235 3.769598 2.454189 1.419894 0.000000 2.188546 2.891994 2.490935 4.194889 5.663633 6.187442 6.260750 4.971647 3.769598 2.486626 1.417218 0.000000 1.336195 2.557565 2.934072 5.071493 6.492933 7.217643 7.467402 6.260749 4.961235 3.814392 2.507476 1.439337 0.000000 2.204090 1.093881 2.265177 4.017938 4.911179 6.102198 6.952005 6.306552 4.927949 4.706749 3.534093 3.984820 3.527311 0.000000 6.102196 4.911180 4.017938 2.265176 1.093881 2.204089 3.527310 3.984819 3.534092 4.706747 4.927949 6.306552 6.952004 4.806015 0.000000 8.278849 7.582048 6.153010 4.026939 3.526610 2.214895 1.093824 2.250678 3.518477 4.732953 5.963218 7.212747 8.469208 8.044759 4.395955 0.000000 6.699933 6.359044 4.900425 3.494341 3.983462 3.191373 2.145381 1.092359 2.201295 2.772249 4.181827 5.177173 6.562669 7.107599 5.075557 2.530042 0.000000 4.615110 4.693346 3.447733 3.447733 4.693344 4.615111 4.175517 2.739808 2.181195 1.088911 2.181196 2.739808 4.175517 5.670368 5.670367 4.926267 2.576372 0.000000 3.191372 3.983464 3.494341 4.900425 6.359043 6.699935 6.562669 5.177173 4.181827 2.772250 2.201295 1.092359 2.145380 5.075559 7.107598 7.419908 5.151185 2.576373 0.000000 2.214895 3.526609 4.026938 6.153010 7.582046 8.278851 8.469209 7.212747 5.963218 4.732954 3.518477 2.250678 1.093824 4.395954 8.044759 9.445192 7.419909 4.926269 2.530044 0.000000 3.457402 2.387322 1.333134 1.333134 2.387321 3.457404 4.266236 3.730288 2.458253 2.844460 2.458253 3.730288 4.266235 2.687153 2.687153 5.358310 4.648702 3.933371 4.648702 5.358309 0.000000 C13H7N(3+,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:3.3686,-.6487,0;2.3848,-1.5363,0;1.1457,-.7458,0;-1.1457,-.7458,-.0001;-2.3848,-1.5363,0;-3.3686,-.6487,0;-3.7337,.6367,0;-2.4858,1.3539,0;-1.2271,.7027,0;0,1.4171,0;1.2271,.7027,0;2.4858,1.3539,0;3.7337,.6367,0;2.403,-2.63,.0003;-2.403,-2.63,.0002;-4.7226,1.1041,0;-2.5756,2.4426,0;0,2.506,0;2.5756,2.4426,-.0001;4.7226,1.1041,-.0001;0,-1.4274,0; 2.1695248 0.4909845 0.4003756 15 -553.040826787 0.7698 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 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-11.845 25.226 -4.774 -4.227 9.001 -4.463 -3.951 8.414 13 C 13 0.9999 0.0152 -1.0E-4 1.0E-4 0.0 1.0 -0.0152 0.9999 -0.0 -0.0115 -0.0034 0.0149 -6.149 -1.801 7.95 -2.194 -0.643 2.837 -2.051 -0.601 2.652 14 H 1 0.9999 -0.0152 1.0E-4 -1.0E-4 -0.0 1.0 0.0152 0.9999 0.0 -0.0115 -0.0034 0.0149 -6.149 -1.801 7.95 -2.194 -0.643 2.837 -2.051 -0.601 2.652 15 H 1 0.3158 0.9488 0.0 1.0E-4 -0.0 1.0 0.9488 -0.3158 -1.0E-4 -0.0118 -0.0024 0.0142 -6.278 -1.275 7.553 -2.24 -0.455 2.695 -2.094 -0.425 2.519 16 H 1 0.9947 -0.1032 1.0E-4 -1.0E-4 -0.0 1.0 0.1032 0.9947 1.0E-4 -0.0061 -0.0035 0.0096 -3.254 -1.868 5.122 -1.161 -0.667 1.828 -1.085 -0.623 1.709 17 H 1 1.0 0.0 -0.0 0.0 -0.0 1.0 -0.0 1.0 0.0 -0.012 -0.0032 0.0152 -6.396 -1.729 8.125 -2.282 -0.617 2.899 -2.133 -0.577 2.71 18 H 1 0.9947 0.1032 -2.0E-4 2.0E-4 -0.0 1.0 -0.1032 0.9947 0.0 -0.0061 -0.0035 0.0096 -3.254 -1.868 5.122 -1.161 -0.667 1.828 -1.085 -0.623 1.709 19 H 1 -0.3158 0.9488 0.0 -1.0E-4 -0.0 1.0 0.9488 0.3158 1.0E-4 -0.0118 -0.0024 0.0142 -6.278 -1.275 7.553 -2.24 -0.455 2.695 -2.094 -0.425 2.519 20 H 1 -0.0000 1.6490 0.0003 1.6490 75.0310 -28.0594 -74.1656 -0.0000 -0.0001 -0.0017 84.0957 -18.9948 -65.1009 -0.0000 -0.0001 -0.0017 -0.0002 3.2667 0.0002 -0.0000 23.9392 0.0013 0.0000 -0.6873 0.0044 -0.0015 -269.1909 -388.3488 -73.4924 0.0001 -0.0044 -0.0002 -0.0154 0.0000 -0.0011 -212.6086 -457.3000 -124.2786 -0.0142 0.0009 -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)|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-CIBELES2-178 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.b6.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-553.0408268 S2=0.769762 S2-1=0. S2A=0.750326 RMSD=6.911e-09 Dipole=-0.3287875,0.5592898,-0.0024737 Quadrupole=42.8377008,5.562369,-48.4000698,33.4853754,0.2235466,-0.0300859 PG=C01 [X(C13H7N1)] 0 1.3730355245 1.6667340252 -0.0036905237 0 0.974804197 0.4030142089 -0.0016302743 0 -0.4939935588 0.4565126617 -0.0068774356 0 -2.4693978905 -0.7047631788 -0.0105662087 0 -3.1369955317 -2.0141767181 -0.0092837736 0 -4.4348635718 -1.7475396826 -0.0144612709 0 -5.4010091012 -0.8245301605 -0.0201623995 0 -4.6887495795 0.4262208258 -0.0210532679 0 -3.2736042475 0.5027136389 -0.0164818832 0 -2.5777906961 1.7404290944 -0.0173733933 0 -1.1579177076 1.7464567665 -0.0125508187 0 -0.4028327767 2.9457709706 -0.0131156787 0 1.0364272305 2.9598278 -0.0082058203 0 1.544742404 -0.5306471323 0.003027884 0 -2.5983872552 -2.9662562464 -0.0047542484 0 -6.4904144223 -0.9226849818 -0.0236977739 0 -5.3178435724 1.3192310765 -0.0256261674 0 -3.1296230462 2.679145511 -0.0217174619 0 -0.8771527561 3.9297675841 -0.0174404117 0 1.6520200903 3.8639826397 -0.0086169696 0 -1.1362893828 -0.7116921329 -0.0059691025