Gaussian 16 GINC-CIBELES2-252 ZGHIDA acridine-H2.a3.q1.m4 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 47 245 (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 4 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;-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.a3.q1.m4.gjf-177998/Gau-6770.inp" -scrdir="/temporal/zghida/acridine-H2.a3.q1.m4.gjf-177998/" chk=acridine-H2.a3.q1.m4.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.a3.q1.m4 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 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 10 11 18 12 13 19 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 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 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 8 10 10 11 18 18 10 12 12 13 19 19 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 120.765 118.7868 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 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 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 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 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 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 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 737.4489118902 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) 0.01685 0.01693 0.01698 0.01750 0.01787 0.01835 0.01934 0.01962 0.01965 0.01991 0.01999 0.02100 0.02112 0.02116 0.02146 0.02225 0.02268 0.02344 0.12988 0.15990 0.16000 0.16000 0.16007 0.16013 0.16050 0.21348 0.21953 0.22362 0.22609 0.23514 0.24268 0.24743 0.25016 0.25451 0.30180 0.33592 0.33630 0.33652 0.33667 0.33683 0.33737 0.33876 0.36531 0.38521 0.39129 0.39723 0.40729 0.41160 0.41651 0.42283 0.44619 0.45751 0.48894 0.50101 0.50476 0.51006 0.51915 -5.69931979e-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 2.62615 2.66023 2.05027 2.68172 2.04952 2.73466 2.54830 2.66255 2.75646 2.53090 2.60934 2.66870 2.05351 2.61513 2.05277 2.63855 2.65367 2.65399 2.05317 2.67460 2.62911 2.05214 2.05009 2.10577 2.09011 2.08730 2.09836 2.12637 2.05846 2.07872 2.05539 2.14908 2.01459 2.12010 2.14849 2.21712 2.04781 2.12353 2.11184 2.04145 2.11531 2.12643 2.22243 2.02297 2.05904 2.20117 2.08082 2.09538 2.10699 2.06403 2.07796 2.14120 2.10045 2.08367 2.09907 2.10512 2.08907 2.08900 2.06490 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14155 3.14159 0.00005 3.14159 0.00002 -0.00006 3.14155 -3.14156 0.00009 0.00007 -3.14156 -0.00004 3.14157 3.14159 0.00001 3.14156 -0.00007 -0.00005 3.14159 0.00001 -3.14156 3.14156 -0.00001 0.00001 3.14158 0.00000 3.14158 0.00003 3.14158 -3.14155 -0.00000 -0.00000 3.14157 -3.14155 0.00002 -0.00002 3.14159 -3.14159 0.00002 0.00001 -3.14159 3.14159 -0.00001 0.00001 0.00005 -0.00000 -0.00013 0.00001 -0.00012 0.00005 0.00002 0.00012 -0.00015 0.00003 -0.00009 0.00002 0.00006 0.00001 0.00005 -0.00016 -0.00002 0.00001 0.00004 -0.00006 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00007 0.00007 -0.00005 -0.00002 0.00005 -0.00002 -0.00004 -0.00009 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 -0.00015 0.00002 -0.00016 0.00030 -0.00003 0.00040 -0.00005 -0.00000 -0.00024 0.00008 0.00005 0.00004 0.00019 -0.00018 -0.00006 0.00005 0.00010 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00008 -0.00018 0.00010 0.00003 0.00023 -0.00026 -0.00003 0.00019 -0.00017 -0.00010 0.00020 -0.00026 0.00006 0.00009 0.00012 -0.00021 -0.00017 0.00001 -0.00014 0.00013 0.00023 -0.00003 -0.00019 0.00009 -0.00007 -0.00001 0.00008 0.00003 -0.00011 -0.00009 0.00008 0.00002 0.00026 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00005 0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00015 -0.00005 -0.00025 0.00003 -0.00019 -0.00012 0.00007 0.00017 -0.00037 0.00006 -0.00007 -0.00001 0.00010 -0.00001 -0.00009 -0.00026 -0.00001 0.00001 -0.00002 -0.00012 0.00003 -0.00001 0.00009 -0.00009 -0.00001 -0.00024 -0.00008 0.00032 0.00022 -0.00025 0.00004 0.00005 -0.00012 0.00007 -0.00021 0.00012 -0.00010 -0.00001 0.00014 -0.00006 -0.00009 -0.00023 0.00014 0.00000 -0.00014 -0.00013 0.00019 -0.00006 0.00009 0.00007 -0.00015 -0.00014 -0.00005 0.00019 0.00000 -0.00003 0.00002 -0.00007 0.00002 -0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00010 0.00005 -0.00007 -0.00003 -0.00006 0.00009 0.00007 -0.00006 -0.00019 -0.00009 0.00000 0.00005 0.00005 -0.00005 -0.00005 0.00007 0.00017 0.00007 -0.00004 -0.00001 -0.00007 0.00010 0.00004 -0.00003 0.00003 0.00001 0.00001 -0.00005 0.00003 -0.00005 0.00003 0.00003 0.00006 -0.00005 -0.00002 0.00005 0.00003 0.00003 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00010 0.00001 -0.00040 0.00004 -0.00035 0.00019 0.00004 0.00058 -0.00042 0.00006 -0.00032 0.00007 0.00015 0.00003 0.00010 -0.00043 -0.00006 0.00006 0.00008 -0.00009 0.00004 0.00000 0.00007 -0.00014 0.00007 -0.00016 -0.00026 0.00042 0.00024 -0.00002 -0.00022 0.00002 0.00007 -0.00009 -0.00032 0.00031 -0.00036 0.00005 0.00023 0.00007 -0.00030 -0.00040 0.00015 -0.00014 -0.00001 0.00009 0.00016 -0.00025 0.00018 -0.00001 -0.00017 -0.00006 -0.00002 0.00008 -0.00009 0.00005 0.00004 0.00019 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00007 0.00003 -0.00007 -0.00002 -0.00004 0.00008 0.00005 -0.00005 -0.00014 -0.00008 -0.00000 0.00004 0.00004 -0.00003 -0.00004 0.00004 0.00012 0.00006 -0.00002 -0.00001 -0.00006 0.00007 0.00002 -0.00002 0.00004 -0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00003 0.00002 0.00004 -0.00005 -0.00003 0.00004 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 2.62619 2.66033 2.05027 2.68132 2.04956 2.73431 2.54849 2.66259 2.75704 2.53048 2.60940 2.66838 2.05358 2.61528 2.05280 2.63865 2.65324 2.65393 2.05323 2.67468 2.62902 2.05218 2.05009 2.10585 2.08997 2.08737 2.09820 2.12611 2.05888 2.07896 2.05537 2.14886 2.01461 2.12017 2.14840 2.21680 2.04813 2.12317 2.11189 2.04168 2.11538 2.12613 2.22203 2.02312 2.05890 2.20116 2.08091 2.09554 2.10673 2.06421 2.07795 2.14103 2.10038 2.08365 2.09915 2.10503 2.08911 2.08904 2.06509 0.00001 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00000 0.00001 3.14157 -3.14157 -0.00002 3.14157 -0.00003 0.00002 -3.14158 3.14158 -0.00005 -0.00001 -3.14156 0.00001 -3.14158 3.14156 -0.00003 -3.14158 0.00006 0.00001 3.14157 0.00000 3.14157 -3.14156 0.00001 -0.00001 -3.14157 0.00000 3.14158 -0.00001 -3.14157 3.14159 0.00003 0.00001 -3.14158 3.14158 -0.00001 0.00002 -3.14158 -3.14157 0.00001 -0.00000 3.14158 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000038 0.000609 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.841537e-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 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 10 11 18 12 13 19 20 1.3897 1.4077 1.085 1.4191 1.0846 1.4471 1.3485 1.409 1.4587 1.3393 1.3808 1.4122 1.0867 1.3839 1.0863 1.3963 1.4043 1.4044 1.0865 1.4153 1.3913 1.0859 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 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 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.6518 119.7547 119.5935 120.2271 121.8319 117.941 119.1017 117.7651 123.1332 115.4274 121.4729 123.0997 127.0315 117.3311 121.6696 120.9994 116.9665 121.1983 121.8352 127.3357 115.9079 117.9744 126.1178 119.2221 120.0565 120.7214 118.2603 119.0581 122.6816 120.3468 119.3854 120.2678 120.6145 119.6947 119.6908 118.3103 -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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 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 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0003 179.9997 179.9998 -0.0001 0.0003 180.0004 180.0002 0.0002 -0.0004 180.0027 -180.0004 0.0027 179.9999 0.001 -0.0033 -180.0022 180.002 0.0052 0.0037 -179.9981 -0.0021 -180.0014 179.9998 0.0005 -180.0018 -0.0038 -0.003 179.9996 0.0006 180.0021 -180.002 -0.0005 0.0007 -180.0008 0.0001 179.9993 0.0014 -180.0009 180.0023 0.0 -0.0002 -180.0013 180.0022 0.001 -0.0011 -180.0003 -179.9999 0.0009 0.0004 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-2.128 -1.843 3.97 -0.759 -0.657 1.417 -0.71 -0.615 1.324 14 H 1 1.0 -0.0095 1.0E-4 -1.0E-4 -0.0 1.0 0.0095 1.0 0.0 -0.0058 -0.0053 0.0112 -3.121 -2.832 5.954 -1.114 -1.011 2.124 -1.041 -0.945 1.986 15 H 1 -0.0 0.0 1.0 -0.0985 0.9951 -0.0 0.9951 0.0985 0.0 -0.0216 -0.0126 0.0342 -11.506 -6.747 18.252 -4.105 -2.407 6.513 -3.838 -2.251 6.088 16 H 1 -0.0 0.0 1.0 0.1033 0.9946 -0.0 0.9946 -0.1033 0.0 -0.0212 -0.0154 0.0366 -11.311 -8.221 19.532 -4.036 -2.933 6.97 -3.773 -2.742 6.515 17 H 1 -0.0 0.0 1.0 0.8768 -0.4808 0.0 0.4808 0.8768 -0.0 -0.0131 -0.0033 0.0165 -7.015 -1.775 8.79 -2.503 -0.633 3.137 -2.34 -0.592 2.932 18 H 1 0.999 -0.045 -0.0 0.0 -0.0 1.0 0.045 0.999 0.0 -0.0056 -0.0046 0.0102 -2.979 -2.466 5.445 -1.063 -0.88 1.943 -0.994 -0.823 1.816 19 H 1 -0.192 0.9814 0.0 0.0 -0.0 1.0 0.9814 0.192 -0.0 -0.0065 -0.0031 0.0096 -3.456 -1.649 5.106 -1.233 -0.589 1.822 -1.153 -0.55 1.703 20 H 1 -0.1782 2.0665 -0.0001 2.0741 -15.8077 -63.2579 -78.5086 0.2142 0.0000 0.0002 36.7170 -10.7332 -25.9838 0.2142 0.0000 0.0002 -23.7640 13.7541 0.0001 15.0372 -6.5866 -0.0017 0.1613 -1.1565 -0.0004 0.0005 -1789.8855 -588.9359 -78.1157 6.6820 0.0017 0.5950 0.0014 -0.0000 -0.0000 -470.7611 -530.4004 -127.1489 -0.0001 -0.0001 0.0391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A) 0 4-A -553.9305703 3.777982 0. 3.750344 4.212E-9 8.208E-5 17.968917,1.3490567,-19.3179737,15.5598526,0.0910776,-0.0092563 C01 [X(C13H7N1)] -0.4752154 0.6633635 -0.004082 0.000008044 -0.000028085 -0.000000703 -0.000162993 -0.000086732 -0.000000429 0.000145105 0.000226457 0.000006903 0.000205535 -0.000079324 0.000006666 0.000052332 -0.000101936 -0.000002695 -0.000084516 0.000172738 0.000002406 0.000081975 -0.000175530 0.000001855 -0.000093076 0.000129420 -0.000000860 0.000069666 0.000187618 -0.000001831 -0.000073088 -0.000145064 -0.000002650 -0.000009622 -0.000186465 -0.000001993 0.000074119 0.000039907 0.000001327 -0.000069249 0.000056803 -0.000000831 -0.000002996 -0.000007827 0.000000009 0.000041106 0.000011219 0.000000424 0.000007007 -0.000020767 -0.000000828 -0.000006595 0.000011616 -0.000000894 0.000015925 0.000022650 0.000001300 -0.000015867 0.000001650 -0.000000241 0.000003895 -0.000006862 0.000000166 -0.000186706 -0.000021487 -0.000007103 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:1.6505,1.6685,-.0014;.9361,.4764,-.0001;-.4829,.4939,-.0056;-2.465,-.6878,-.0092;-3.2039,-1.8874,-.0081;-4.5786,-2.0174,-.013;-5.3422,-.8294,-.0199;-4.6439,.3654,-.0212;-3.2581,.5363,-.0164;-2.5755,1.7635,-.0179;-1.1711,1.7669,-.0125;-.4097,2.96,-.0136;.9806,2.9066,-.0081;2.7352,1.6462,.0029;1.4325,-.4879,.005;-5.0596,-2.9918,-.0115;-6.428,-.8584,-.024;-3.1327,2.6962,-.0231;-.9206,3.9182,-.0187;1.5537,3.8277,-.009;-1.1257,-.6915,-.0041; Gaussian 16 GINC-CIBELES2-252 ZGHIDA acridine-H2.a3.q1.m4 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:1.6505,1.6685,-.0014;.9361,.4764,-.0001;-.4829,.4939,-.0056;-2.465,-.6878,-.0092;-3.2039,-1.8874,-.0081;-4.5786,-2.0174,-.013;-5.3422,-.8294,-.0199;-4.6439,.3654,-.0212;-3.2581,.5363,-.0164;-2.5755,1.7635,-.0179;-1.1711,1.7669,-.0125;-.4097,2.96,-.0136;.9806,2.9066,-.0081;2.7352,1.6462,.0029;1.4325,-.4879,.005;-5.0596,-2.9918,-.0115;-6.428,-.8584,-.024;-3.1327,2.6962,-.0231;-.9206,3.9182,-.0187;1.5537,3.8277,-.009;-1.1257,-.6915,-.0041; acridine-H2.a3.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 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 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 10 11 18 12 13 19 20 1.3897 1.4077 1.085 1.4191 1.0846 1.4471 1.3485 1.409 1.4587 1.3393 1.3808 1.4122 1.0867 1.3839 1.0863 1.3963 1.4043 1.4044 1.0865 1.4153 1.3913 1.0859 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 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 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.6518 119.7547 119.5935 120.2271 121.8319 117.941 119.1017 117.7651 123.1332 115.4274 121.4729 123.0997 127.0315 117.3311 121.6696 120.9994 116.9665 121.1983 121.8352 127.3357 115.9079 117.9744 126.1178 119.2221 120.0565 120.7214 118.2603 119.0581 122.6816 120.3468 119.3854 120.2678 120.6145 119.6947 119.6908 118.3103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 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 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0003 179.9997 179.9998 -0.0001 0.0003 -179.9996 -179.9998 0.0002 -0.0004 -179.9973 179.9996 0.0027 179.9999 0.001 -0.0033 179.9978 -179.998 0.0052 0.0037 -179.9981 -0.0021 179.9986 179.9998 0.0005 179.9982 -0.0038 -0.003 179.9996 0.0006 -179.9979 179.998 -0.0005 0.0007 179.9992 0.0001 179.9993 0.0014 179.9991 -179.9977 0.0 -0.0002 179.9987 -179.9978 0.001 -0.0011 179.9997 -179.9999 0.0009 0.0004 -179.9997 179.9996 -0.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01358 0.01393 0.01466 0.01618 0.01670 0.01879 0.01997 0.02036 0.02104 0.02444 0.02495 0.02566 0.02631 0.02683 0.02825 0.02948 0.03194 0.03408 0.10775 0.10958 0.11345 0.11515 0.11614 0.12486 0.12572 0.15174 0.17378 0.18114 0.18532 0.18581 0.19596 0.19711 0.20252 0.21491 0.24812 0.27735 0.29583 0.29973 0.34407 0.35704 0.35817 0.36086 0.36245 0.36265 0.36464 0.36617 0.36839 0.37270 0.40386 0.41700 0.42293 0.42470 0.45349 0.47533 0.47976 0.50090 0.53822 Angle between quadratic step and forces= 22.78 degrees. 1 2 0.00018666 0.00000005 0.00000003 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 2.62615 2.66023 2.05027 2.68172 2.04952 2.73466 2.54830 2.66255 2.75646 2.53090 2.60934 2.66870 2.05351 2.61513 2.05277 2.63855 2.65367 2.65399 2.05317 2.67460 2.62911 2.05214 2.05009 2.10577 2.09011 2.08730 2.09836 2.12637 2.05846 2.07872 2.05539 2.14908 2.01459 2.12010 2.14849 2.21712 2.04781 2.12353 2.11184 2.04145 2.11531 2.12643 2.22243 2.02297 2.05904 2.20117 2.08082 2.09538 2.10699 2.06403 2.07796 2.14120 2.10045 2.08367 2.09907 2.10512 2.08907 2.08900 2.06490 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14155 3.14159 0.00005 3.14159 0.00002 -0.00006 3.14155 -3.14156 0.00009 0.00007 -3.14156 -0.00004 3.14157 3.14159 0.00001 3.14156 -0.00007 -0.00005 3.14159 0.00001 -3.14156 3.14156 -0.00001 0.00001 3.14158 0.00000 3.14158 0.00003 3.14158 -3.14155 -0.00000 -0.00000 3.14157 -3.14155 0.00002 -0.00002 3.14159 -3.14159 0.00002 0.00001 -3.14159 3.14159 -0.00001 0.00001 0.00005 -0.00000 -0.00013 0.00001 -0.00012 0.00005 0.00002 0.00012 -0.00015 0.00003 -0.00009 0.00002 0.00006 0.00001 0.00005 -0.00016 -0.00002 0.00001 0.00004 -0.00006 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00007 0.00007 -0.00005 -0.00002 0.00005 -0.00002 -0.00004 -0.00009 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00013 -0.00001 -0.00043 0.00001 -0.00050 0.00033 0.00015 0.00054 -0.00051 0.00010 -0.00038 0.00006 0.00023 0.00002 0.00013 -0.00043 0.00000 0.00003 0.00017 -0.00016 0.00002 -0.00001 0.00011 -0.00010 -0.00001 -0.00022 -0.00031 0.00054 0.00029 -0.00003 -0.00026 0.00000 0.00007 -0.00007 -0.00034 0.00033 -0.00033 -0.00000 0.00024 0.00001 -0.00025 -0.00042 0.00019 -0.00016 -0.00002 0.00010 0.00023 -0.00033 0.00019 0.00002 -0.00022 -0.00010 -0.00010 0.00020 -0.00011 -0.00006 0.00016 0.00020 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00002 0.00006 0.00004 -0.00004 -0.00009 -0.00007 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00007 0.00005 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00013 -0.00001 -0.00043 0.00001 -0.00050 0.00033 0.00015 0.00054 -0.00051 0.00010 -0.00038 0.00006 0.00023 0.00002 0.00013 -0.00043 0.00000 0.00003 0.00017 -0.00016 0.00002 -0.00001 0.00011 -0.00010 -0.00001 -0.00022 -0.00031 0.00054 0.00029 -0.00003 -0.00026 0.00000 0.00007 -0.00007 -0.00034 0.00033 -0.00033 -0.00000 0.00024 0.00001 -0.00025 -0.00042 0.00019 -0.00016 -0.00002 0.00010 0.00023 -0.00033 0.00019 0.00002 -0.00022 -0.00010 -0.00010 0.00020 -0.00011 -0.00006 0.00016 0.00020 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00002 0.00006 0.00004 -0.00004 -0.00009 -0.00007 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00007 0.00005 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 2.62623 2.66036 2.05026 2.68128 2.04952 2.73416 2.54863 2.66271 2.75700 2.53039 2.60944 2.66832 2.05357 2.61536 2.05279 2.63868 2.65324 2.65399 2.05321 2.67477 2.62895 2.05216 2.05008 2.10588 2.09001 2.08729 2.09814 2.12605 2.05899 2.07901 2.05536 2.14882 2.01459 2.12017 2.14843 2.21678 2.04814 2.12321 2.11183 2.04169 2.11532 2.12617 2.22200 2.02316 2.05888 2.20115 2.08091 2.09562 2.10666 2.06423 2.07798 2.14098 2.10035 2.08356 2.09927 2.10501 2.08901 2.08916 2.06511 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 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000038 0.000744 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.426753e-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 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 10 11 18 12 13 19 20 1.3897 1.4077 1.085 1.4191 1.0846 1.4471 1.3485 1.409 1.4587 1.3393 1.3808 1.4122 1.0867 1.3839 1.0863 1.3963 1.4043 1.4044 1.0865 1.4153 1.3913 1.0859 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 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 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.6518 119.7547 119.5935 120.2271 121.8319 117.941 119.1017 117.7651 123.1332 115.4274 121.4729 123.0997 127.0315 117.3311 121.6696 120.9994 116.9665 121.1983 121.8352 127.3357 115.9079 117.9744 126.1178 119.2221 120.0565 120.7214 118.2603 119.0581 122.6816 120.3468 119.3854 120.2678 120.6145 119.6947 119.6908 118.3103 -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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 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 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0003 179.9997 179.9998 -0.0001 0.0003 180.0004 180.0002 0.0002 -0.0004 -179.9973 179.9996 0.0027 179.9999 0.001 -0.0033 179.9978 -179.998 0.0052 0.0037 -179.9981 -0.0021 179.9986 179.9998 0.0005 179.9982 -0.0038 -0.003 179.9996 0.0006 -179.9979 179.998 -0.0005 0.0007 179.9992 0.0001 179.9993 0.0014 179.9991 180.0023 0.0 -0.0002 179.9987 180.0022 0.001 -0.0011 179.9997 -179.9999 0.0009 0.0004 180.0003 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 44 741.6698502506 21 21 21 1.00e+00 60 F 0.000000 1.389697 0.000000 2.435315 1.419103 0.000000 4.742253 3.594858 2.307636 0.000000 6.017454 4.767392 3.615929 1.408961 0.000000 7.237874 6.052387 4.804323 2.497030 1.380803 0.000000 7.425375 6.412659 5.036256 2.880672 2.385700 1.412214 0.000000 6.427829 5.581135 4.163018 2.420118 2.673733 2.383671 1.383869 0.000000 5.037471 4.194702 2.775603 1.458658 2.424402 2.874911 2.491663 1.396261 0.000000 4.227041 3.740088 2.447686 2.453833 3.704664 4.278738 3.791777 2.496593 1.404263 0.000000 2.823259 2.470953 1.447121 2.774829 4.181694 5.092325 4.913097 3.744941 2.422813 1.404433 0.000000 2.431488 2.824743 2.467167 4.186945 5.595106 6.492595 6.220010 4.965914 3.740003 2.474320 1.415337 0.000000 1.407734 2.430579 2.821845 4.979109 6.363398 7.426292 7.344005 6.171886 4.856404 3.735268 2.434855 1.391266 0.000000 1.084954 2.145914 3.418138 5.699938 6.910842 8.180054 8.448203 7.489414 6.095223 5.311994 3.908133 3.408257 2.160407 0.000000 2.167350 1.084557 2.152311 3.902592 4.843056 6.202632 6.783261 6.136009 4.801153 4.597055 3.444202 3.909123 3.424434 2.500257 0.000000 8.169633 6.926556 5.752942 3.469918 2.159406 1.086672 2.180812 3.382848 3.961445 5.365053 6.145362 7.552819 8.442419 9.070247 6.958203 0.000000 8.464497 7.484191 6.097053 3.966751 3.384359 2.182575 1.086278 2.163556 3.463199 4.660122 5.876052 7.127473 8.310413 9.499376 7.869277 2.534575 0.000000 4.892413 4.635036 3.445630 3.449296 4.584217 4.930348 4.160675 2.777796 2.163504 1.086493 2.170704 2.735844 4.118720 5.961180 5.565989 6.005510 4.847089 0.000000 3.416410 3.910671 3.452168 4.857987 6.238473 6.972176 6.487600 5.146321 4.111026 2.716801 2.165824 1.085946 2.153590 4.304325 4.995069 8.054714 7.290213 2.527180 0.000000 2.161416 3.407720 3.906656 6.044799 7.436258 8.471714 8.321127 7.099116 5.829806 4.616383 3.416334 2.146567 1.084862 2.480948 4.317310 9.499526 9.255693 4.821112 2.475986 0.000000 3.643724 2.369654 1.348502 1.339293 2.397765 3.698712 4.218732 3.673546 2.460705 2.851202 2.458839 3.721043 4.169282 4.513465 2.566274 4.557048 5.304994 3.937685 4.614276 5.253831 0.000000 C13H7N(1+,4) 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:3.5476,-.772,0;2.325,-1.4326,0;1.1136,-.6933,0;-1.194,-.6979,0;-2.4418,-1.3524,0;-3.6902,-.7625,0;-3.7405,.6488,0;-2.5303,1.3199,0;-1.2513,.7596,0;-.038,1.4665,0;1.1715,.7526,0;2.4352,1.39,0;3.6035,.6346,0;4.4691,-1.3448,0;2.2596,-2.5152,0;-4.6012,-1.355,0;-4.6892,1.178,-.0001;-.0412,2.553,0;2.4848,2.4748,0;4.5664,1.1342,0;-.0442,-1.3847,0; 2.3168615 0.4654644 0.3875954 1 -553.930570305 3.7780 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= 3.02D+03 4.66D+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= 4.38D+02 4.48D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.96D+01 1.08D+00. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.30D-01 1.42D-01. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.15D-03 4.28D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 4.55D-06 2.81D-04. 58 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 1.84D-08 1.22D-05. 26 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 7.98D-11 8.86D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 2.49D-13 3.97D-08. 2 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 9.06D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 467 with 66 vectors. Isotropic polarizability for W= 0.000000 174.51 Bohr**3. 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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)|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) 0 4-A -553.9305703 3.777982 0. 3.750344 3.143E-9 8.208E-5 0.1562543 0.1656046 17.9689196,1.3490479,-19.3179675,15.5598391,0.0910777,-0.0092563 C01 [X(C13H7N1)] -0.4752202 0.6633621 -0.004082 0.4865912 0.049533 0.0018201 0.7653178 0.2683548 0.0019338 -0.0005705 -0.0008047 -0.0309155 -0.0984682 -0.0079389 -0.0002627 -0.5973292 0.0013434 -0.0023696 0.0017235 -0.0001014 -0.0228235 -0.4983518 -0.3768437 -0.0011246 -0.7353123 -0.3630864 -0.0012006 0.0000995 0.000191 0.1218406 -1.0027994 -0.7358048 -0.0018787 -0.5618707 -0.1515671 -0.0012205 -0.0024644 -0.0018928 0.1281491 -0.0786788 -0.320304 0.0006583 0.2406898 0.2105379 0.000321 -0.0012524 -0.0018545 0.030792 0.6719598 0.6381731 0.0004239 -0.0742049 0.0598164 -0.0004704 0.0028361 0.0022805 0.0037171 0.3921681 0.0360859 0.0013986 0.8680054 0.3513854 0.0021454 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0.0027159 0.0518433 0.0002482 -0.0002018 0.0002128 0.123467 0.0433016 0.057687 -0.0004739 0.0298547 0.0633909 0.0002936 -0.0003755 0.0004002 0.1167896 0.0901969 -0.0179532 -0.0000858 -0.0276126 0.045224 0.0001719 -0.0000542 0.0002091 0.1282553 0.9771411 0.805966 0.0018513 0.7493268 0.1986792 0.0015106 0.0020272 0.001725 -0.207987 290.7370732|92.8350163|189.027716|0.6379545|-0.1295808|43.7753366 0.000008054 -0.000028140 -0.000000703 -0.000163081 -0.000086841 -0.000000429 0.000145136 0.000226526 0.000006903 0.000205530 -0.000079319 0.000006666 0.000052339 -0.000101949 -0.000002695 -0.000084524 0.000172815 0.000002406 0.000081998 -0.000175437 0.000001855 -0.000093060 0.000129313 -0.000000859 0.000069592 0.000187584 -0.000001831 -0.000073035 -0.000145077 -0.000002649 -0.000009614 -0.000186508 -0.000001993 0.000074016 0.000039871 0.000001327 -0.000069249 0.000056878 -0.000000831 -0.000002921 -0.000007818 0.000000009 0.000041108 0.000011248 0.000000424 0.000007007 -0.000020784 -0.000000828 -0.000006537 0.000011607 -0.000000895 0.000015914 0.000022661 0.000001300 -0.000015863 0.000001671 -0.000000241 0.000003928 -0.000006826 0.000000166 -0.000186737 -0.000021473 -0.000007103 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:1.6505,1.6685,-.0014;.9361,.4764,-.0001;-.4829,.4939,-.0056;-2.465,-.6878,-.0092;-3.2039,-1.8874,-.0081;-4.5786,-2.0174,-.013;-5.3422,-.8294,-.0199;-4.6439,.3654,-.0212;-3.2581,.5363,-.0164;-2.5755,1.7635,-.0179;-1.1711,1.7669,-.0125;-.4097,2.96,-.0136;.9806,2.9066,-.0081;2.7352,1.6462,.0029;1.4325,-.4879,.005;-5.0596,-2.9918,-.0115;-6.428,-.8584,-.024;-3.1327,2.6962,-.0231;-.9206,3.9182,-.0187;1.5537,3.8277,-.009;-1.1257,-.6915,-.0041; 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:1.6505,1.6685,-.0014;.9361,.4764,-.0001;-.4829,.4939,-.0056;-2.465,-.6878,-.0092;-3.2039,-1.8874,-.0081;-4.5786,-2.0174,-.013;-5.3422,-.8294,-.0199;-4.6439,.3654,-.0212;-3.2581,.5363,-.0164;-2.5755,1.7635,-.0179;-1.1711,1.7669,-.0125;-.4097,2.96,-.0136;.9806,2.9066,-.0081;2.7352,1.6462,.0029;1.4325,-.4879,.005;-5.0596,-2.9918,-.0115;-6.428,-.8584,-.024;-3.1327,2.6962,-.0231;-.9206,3.9182,-.0187;1.5537,3.8277,-.009;-1.1257,-.6915,-.0041; chk=acridine-H2.a3.q1.m4.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.a3.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.a3.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 44 741.6698502506 21 21 21 1.00e+00 60 F 0.000000 1.389697 0.000000 2.435315 1.419103 0.000000 4.742253 3.594858 2.307636 0.000000 6.017454 4.767392 3.615929 1.408961 0.000000 7.237874 6.052387 4.804323 2.497030 1.380803 0.000000 7.425375 6.412659 5.036256 2.880672 2.385700 1.412214 0.000000 6.427829 5.581135 4.163018 2.420118 2.673733 2.383671 1.383869 0.000000 5.037471 4.194702 2.775603 1.458658 2.424402 2.874911 2.491663 1.396261 0.000000 4.227041 3.740088 2.447686 2.453833 3.704664 4.278738 3.791777 2.496593 1.404263 0.000000 2.823259 2.470953 1.447121 2.774829 4.181694 5.092325 4.913097 3.744941 2.422813 1.404433 0.000000 2.431488 2.824743 2.467167 4.186945 5.595106 6.492595 6.220010 4.965914 3.740003 2.474320 1.415337 0.000000 1.407734 2.430579 2.821845 4.979109 6.363398 7.426292 7.344005 6.171886 4.856404 3.735268 2.434855 1.391266 0.000000 1.084954 2.145914 3.418138 5.699938 6.910842 8.180054 8.448203 7.489414 6.095223 5.311994 3.908133 3.408257 2.160407 0.000000 2.167350 1.084557 2.152311 3.902592 4.843056 6.202632 6.783261 6.136009 4.801153 4.597055 3.444202 3.909123 3.424434 2.500257 0.000000 8.169633 6.926556 5.752942 3.469918 2.159406 1.086672 2.180812 3.382848 3.961445 5.365053 6.145362 7.552819 8.442419 9.070247 6.958203 0.000000 8.464497 7.484191 6.097053 3.966751 3.384359 2.182575 1.086278 2.163556 3.463199 4.660122 5.876052 7.127473 8.310413 9.499376 7.869277 2.534575 0.000000 4.892413 4.635036 3.445630 3.449296 4.584217 4.930348 4.160675 2.777796 2.163504 1.086493 2.170704 2.735844 4.118720 5.961180 5.565989 6.005510 4.847089 0.000000 3.416410 3.910671 3.452168 4.857987 6.238473 6.972176 6.487600 5.146321 4.111026 2.716801 2.165824 1.085946 2.153590 4.304325 4.995069 8.054714 7.290213 2.527180 0.000000 2.161416 3.407720 3.906656 6.044799 7.436258 8.471714 8.321127 7.099116 5.829806 4.616383 3.416334 2.146567 1.084862 2.480948 4.317310 9.499526 9.255693 4.821112 2.475986 0.000000 3.643724 2.369654 1.348502 1.339293 2.397765 3.698712 4.218732 3.673546 2.460705 2.851202 2.458839 3.721043 4.169282 4.513465 2.566274 4.557048 5.304994 3.937685 4.614276 5.253831 0.000000 C13H7N(1+,4) 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:3.5476,-.772,0;2.325,-1.4326,0;1.1136,-.6933,0;-1.194,-.6979,0;-2.4418,-1.3524,0;-3.6902,-.7625,0;-3.7405,.6488,0;-2.5303,1.3199,0;-1.2513,.7596,0;-.038,1.4665,0;1.1715,.7526,0;2.4352,1.39,0;3.6035,.6346,0;4.4691,-1.3448,0;2.2596,-2.5152,0;-4.6012,-1.355,0;-4.6892,1.178,-.0001;-.0412,2.553,0;2.4848,2.4748,0;4.5664,1.1342,0;-.0442,-1.3847,0; 2.3168615 0.4654644 0.3875954 16 -554.081564232 3.7781 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 -0.00443 0.00949 -0.01133 0.03036 0.37786 0.05934 0.06358 0.34328 0.03823 0.03750 -0.00560 0.00602 -0.00028 -0.00024 -0.00231 0.01405 0.01160 -0.00072 -0.00179 -0.00091 0.02739 -1.65920 3.55585 -4.24393 11.37559 141.59388 22.23702 23.82427 128.63682 14.32545 14.05109 -2.09702 2.25653 -0.10463 -0.35268 -3.43723 20.92650 17.28611 -1.06645 -2.66229 -1.35902 2.95016 -0.59204 1.26882 -1.51434 4.05909 50.52422 7.93472 8.50109 45.90082 5.11168 5.01378 -0.74827 0.80519 -0.03734 -0.12585 -1.22649 7.46709 6.16811 -0.38054 -0.94997 -0.48493 1.05269 -0.55345 1.18611 -1.41562 3.79449 47.23064 7.41747 7.94692 42.90863 4.77845 4.68694 -0.69949 0.75270 -0.03490 -0.11764 -1.14654 6.98033 5.76602 -0.35573 -0.88804 -0.45332 0.98407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.004992 -0.095803 0.057437 0.080326 -0.711628 0.003479 -0.044687 -0.668457 0.053414 -0.066305 0.030504 -0.075957 -0.033319 0.007183 -0.006242 0.034145 0.036471 0.001054 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-0.0 1.0 0.0132 0.9999 0.0 -0.0062 -0.0049 0.0112 -3.332 -2.638 5.97 -1.189 -0.941 2.13 -1.111 -0.88 1.991 15 H 1 -0.0 0.0 1.0 -0.0939 0.9956 -0.0 0.9956 0.0939 0.0 -0.0209 -0.0136 0.0346 -11.173 -7.272 18.445 -3.987 -2.595 6.582 -3.727 -2.426 6.153 16 H 1 -0.0 0.0 1.0 0.1006 0.9949 -0.0 0.9949 -0.1006 0.0 -0.0204 -0.0166 0.037 -10.879 -8.87 19.749 -3.882 -3.165 7.047 -3.629 -2.959 6.588 17 H 1 -0.0 0.0 1.0 0.8798 -0.4754 0.0 0.4754 0.8798 -0.0 -0.0127 -0.0033 0.016 -6.773 -1.767 8.539 -2.417 -0.63 3.047 -2.259 -0.589 2.848 18 H 1 0.9993 -0.0386 -0.0 0.0 -0.0 1.0 0.0386 0.9993 0.0 -0.0059 -0.0042 0.0101 -3.134 -2.251 5.384 -1.118 -0.803 1.921 -1.045 -0.751 1.796 19 H 1 -0.1998 0.9798 0.0 0.0 -0.0 1.0 0.9798 0.1998 -0.0 -0.0068 -0.0028 0.0096 -3.629 -1.498 5.127 -1.295 -0.535 1.83 -1.211 -0.5 1.71 20 H 1 -0.1539 2.0889 -0.0001 2.0945 -16.0316 -64.4959 -80.0031 0.2313 0.0000 0.0002 37.4786 -10.9857 -26.4929 0.2313 0.0000 0.0002 -24.6157 14.5238 0.0001 15.8724 -7.0626 -0.0017 0.2704 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-252 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.a3.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-554.0815642 S2=3.778121 S2-1=0. S2A=3.750353 RMSD=6.907e-09 Dipole=-0.4714806,0.6758297,-0.0041089 Quadrupole=18.3275887,1.3688364,-19.6964251,15.8968472,0.0927925,-0.0092915 PG=C01[X(C13H7N1)] 0 1.6504578922 1.6684734342 -0.0013709356 0 0.9361175958 0.4764276177 -0.0001266578 0 -0.4828673523 0.4938829181 -0.0056184534 0 -2.4649816793 -0.6878071383 -0.00924828 0 -3.2039461545 -1.8874330549 -0.0080572182 0 -4.5786139451 -2.0173565935 -0.0129614492 0 -5.3421536167 -0.8293722516 -0.0198894344 0 -4.6438734881 0.3654066953 -0.0211769371 0 -3.2581244182 0.5363488147 -0.0163929916 0 -2.5754821786 1.7635215629 -0.0178630116 0 -1.1710639243 1.7668709346 -0.0124950492 0 -0.4096568718 2.9599502121 -0.0135769672 0 0.9805740067 2.906587018 -0.0080752523 0 2.7351749201 1.6461844948 0.0028596184 0 1.4324598022 -0.487875983 0.004993574 0 -5.0595930105 -2.9917858196 -0.0115361652 0 -6.4280353402 -0.8584120494 -0.023974666 0 -3.132741424 2.6962064378 -0.0231399493 0 -0.9206262902 3.918157929 -0.0187306026 0 1.5536876627 3.8277090228 -0.0089617431 0 -1.1257038358 -0.6915356318 -0.0040664285