Gaussian 16 GINC-CIBELES04 ZGHIDA acridine-H2.d5.q2.m3 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 3 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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.d5.q2.m3.gjf-175913/Gau-32750.inp" -scrdir="/temporal/zghida/acridine-H2.d5.q2.m3.gjf-175913/" chk=acridine-H2.d5.q2.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.d5.q2.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 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 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 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 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 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 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 737.4185043963 21 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01686 0.01689 0.01697 0.01747 0.01802 0.01844 0.01930 0.01938 0.01974 0.01994 0.02039 0.02100 0.02106 0.02130 0.02179 0.02205 0.02317 0.02330 0.09844 0.12435 0.15914 0.16002 0.16009 0.16011 0.16036 0.16481 0.18758 0.20136 0.22206 0.23038 0.23942 0.24498 0.25010 0.25706 0.29107 0.33592 0.33632 0.33656 0.33676 0.33692 0.33699 0.33955 0.36201 0.38213 0.39116 0.39456 0.41096 0.41527 0.42229 0.43970 0.45475 0.47535 0.49325 0.49786 0.51405 0.53241 0.67258 -1.96581414e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.61568 2.65786 2.05554 2.68423 2.74335 2.50292 2.68240 2.87766 2.50833 2.61039 2.05071 2.73857 2.05711 2.49904 2.05490 2.52963 2.66647 2.63081 2.05257 2.69983 2.66371 2.05422 2.05331 2.04633 2.12099 2.11587 2.19667 2.02503 2.11990 2.13826 2.10066 2.13607 2.04645 2.11668 2.05628 2.11022 2.13304 2.12631 2.02384 1.86086 2.15935 2.26297 2.53954 1.81558 2.08262 2.38498 2.08175 2.07995 2.12148 2.06174 2.07122 2.15023 2.11997 2.08188 2.08134 2.10716 2.09053 2.08550 2.15555 -0.00001 3.14159 0.00002 -3.14158 -3.14157 0.00001 -0.00002 -3.14159 -3.14156 0.00003 0.00001 -3.14159 3.14156 -0.00001 -0.00004 3.14157 3.14156 -0.00002 0.00004 -3.14158 -3.14156 0.00001 3.14159 -0.00000 0.00002 -3.14157 -3.14159 -0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14157 -0.00003 3.14159 -0.00001 3.14159 3.14155 -0.00003 0.00000 -3.14159 3.14159 -0.00000 -0.00002 3.14157 3.14157 -0.00002 -0.00001 -3.14159 3.14158 0.00000 -0.00007 -0.00003 0.00000 -0.00004 0.00019 -0.00001 0.00006 -0.00031 0.00012 -0.00007 -0.00001 0.00022 0.00001 -0.00013 -0.00002 0.00003 0.00004 0.00002 -0.00001 -0.00006 0.00012 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00010 -0.00007 0.00013 -0.00006 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00007 0.00000 -0.00008 -0.00019 0.00003 0.00016 0.00011 0.00005 0.00009 -0.00014 -0.00002 0.00000 0.00002 -0.00003 -0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00002 -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 0.00024 0.00004 -0.00013 0.00027 -0.00053 -0.00056 0.00052 -0.00163 -0.00069 -0.00030 -0.00007 0.00071 -0.00013 -0.00042 -0.00003 0.00035 0.00017 0.00028 -0.00014 0.00021 0.00017 -0.00009 -0.00007 -0.00025 0.00014 0.00010 0.00005 0.00005 0.00000 -0.00005 -0.00004 0.00018 -0.00014 -0.00017 -0.00002 0.00019 0.00020 0.00042 -0.00062 -0.00042 -0.00016 0.00058 -0.00009 0.00052 0.00046 -0.00098 -0.00048 0.00065 -0.00017 -0.00014 0.00012 0.00002 -0.00016 -0.00009 0.00025 0.00019 -0.00025 0.00006 0.00036 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00000 0.00004 0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00024 -0.00011 0.00008 -0.00017 0.00060 0.00033 -0.00011 -0.00025 0.00065 -0.00009 0.00001 0.00032 0.00012 -0.00010 -0.00006 0.00004 -0.00009 -0.00008 0.00005 -0.00022 0.00005 0.00003 0.00005 0.00005 -0.00007 0.00002 0.00022 -0.00023 0.00029 -0.00006 -0.00009 -0.00019 0.00028 -0.00011 0.00013 -0.00002 0.00036 -0.00011 -0.00025 -0.00051 -0.00009 0.00060 0.00021 0.00014 0.00004 -0.00019 0.00008 -0.00028 0.00020 0.00005 -0.00006 0.00001 0.00011 0.00019 -0.00030 -0.00009 0.00020 -0.00012 -0.00039 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 -0.00006 0.00001 -0.00000 0.00005 -0.00000 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00005 -0.00002 -0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00007 -0.00005 0.00010 0.00007 -0.00024 0.00041 -0.00188 -0.00004 -0.00039 -0.00006 0.00103 -0.00001 -0.00053 -0.00009 0.00039 0.00008 0.00020 -0.00009 -0.00001 0.00022 -0.00006 -0.00002 -0.00020 0.00008 0.00012 0.00027 -0.00018 0.00029 -0.00011 -0.00014 -0.00001 0.00014 -0.00028 0.00011 0.00017 0.00056 0.00031 -0.00088 -0.00093 -0.00025 0.00118 0.00011 0.00067 0.00050 -0.00117 -0.00040 0.00037 0.00003 -0.00009 0.00006 0.00003 -0.00005 0.00010 -0.00005 0.00010 -0.00004 -0.00006 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 2.61569 2.65778 2.05549 2.68433 2.74342 2.50269 2.68281 2.87578 2.50829 2.61001 2.05065 2.73960 2.05710 2.49851 2.05481 2.53003 2.66655 2.63101 2.05248 2.69982 2.66393 2.05416 2.05328 2.04613 2.12107 2.11598 2.19693 2.02485 2.12019 2.13815 2.10052 2.13607 2.04659 2.11641 2.05639 2.11039 2.13360 2.12662 2.02296 1.85993 2.15911 2.26415 2.53966 1.81625 2.08312 2.38381 2.08135 2.08032 2.12152 2.06165 2.07127 2.15026 2.11992 2.08198 2.08129 2.10726 2.09048 2.08544 2.15551 -0.00002 3.14158 0.00001 -3.14158 -3.14159 0.00001 0.00001 3.14159 -3.14158 0.00001 0.00003 -3.14157 3.14158 -0.00003 -0.00003 3.14158 3.14155 -0.00003 0.00002 -3.14158 -3.14156 0.00002 -3.14158 0.00000 0.00002 -3.14156 -3.14159 0.00001 -0.00001 -3.14159 3.14158 -0.00000 0.00000 3.14159 -0.00001 -3.14159 -0.00002 3.14157 3.14156 -0.00004 -0.00001 -3.14159 -3.14159 0.00001 -0.00001 3.14158 3.14157 -0.00003 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000062 0.001636 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.715309e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3842 1.4065 1.0877 1.4204 1.4517 1.3245 1.4195 1.5228 1.3273 1.3814 1.0852 1.4492 1.0886 1.3224 1.0874 1.3386 1.411 1.3922 1.0862 1.4287 1.4096 1.087 1.0866 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 117.2462 121.5236 121.2302 125.8596 116.0256 121.4611 122.5133 120.3589 122.3879 117.2531 121.277 117.8164 120.9066 122.214 121.8286 115.9574 106.6196 123.7218 129.6586 145.5052 104.0253 119.3255 136.6492 119.2755 119.1725 121.552 118.1288 118.6721 123.1991 121.4653 119.2827 119.252 120.7312 119.7783 119.4905 123.5038 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 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 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 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 179.9998 0.0013 -179.9995 -179.9988 0.0004 -0.0012 180.0002 -179.9981 0.0018 0.0004 -179.9997 179.998 -0.0005 -0.0023 179.9988 179.998 -0.0009 0.0022 -179.999 -179.9982 0.0007 -180.0004 -0.0001 0.0013 -179.9989 -179.9998 -0.0001 -0.0003 -180.0007 179.9999 -0.0005 0.0008 180.0012 -0.0017 -180.0002 -0.0007 179.9997 179.9977 -0.0019 0.0002 -179.9997 -180.0003 -0.0002 -0.001 179.999 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3.91105 4.00596 4.05661 4.08317 4.16305 4.21117 4.37925 4.53223 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0 1.0E-4 1.0 -0.6371 0.7708 -1.0E-4 0.7708 0.6371 -0.0 -0.0539 -0.03 0.0839 -7.237 -4.021 11.259 -2.583 -1.435 4.017 -2.414 -1.341 3.755 1 C 13 0.9968 -0.0801 0.0 -0.0 0.0 1.0 0.0801 0.9968 -0.0 -0.7213 -0.0815 0.8028 -96.788 -10.935 107.723 -34.536 -3.902 38.438 -32.285 -3.648 35.932 2 C 13 -0.0 0.0 1.0 0.5371 0.8435 -0.0 0.8435 -0.5371 0.0 -0.1188 -0.0115 0.1303 -15.945 -1.543 17.487 -5.689 -0.55 6.24 -5.319 -0.515 5.833 3 C 13 -0.0 -0.0 1.0 0.3687 0.9296 0.0 0.9296 -0.3687 0.0 -0.0483 0.0123 0.036 -6.481 1.651 4.83 -2.313 0.589 1.723 -2.162 0.551 1.611 4 C 13 0.167 0.986 0.0 0.986 -0.167 -0.0 0.0 -0.0 1.0 -0.0496 -0.0399 0.0895 -6.658 -5.351 12.01 -2.376 -1.91 4.285 -2.221 -1.785 4.006 5 C 13 0.34 0.9404 0.0 0.9404 -0.34 -0.0 0.0 -0.0 1.0 -0.0283 -0.0205 0.0488 -3.798 -2.75 6.549 -1.355 -0.981 2.337 -1.267 -0.917 2.184 6 C 13 0.1631 0.9866 1.0E-4 0.9866 -0.1631 -0.0 -0.0 -1.0E-4 1.0 -0.0141 -0.009 0.0231 -1.893 -1.202 3.096 -0.676 -0.429 1.105 -0.632 -0.401 1.033 7 C 13 0.0159 0.9999 -0.0 0.9999 -0.0159 -0.0 0.0 0.0 1.0 -0.0366 -0.0244 0.0611 -4.916 -3.277 8.193 -1.754 -1.169 2.923 -1.64 -1.093 2.733 8 C 13 0.0728 0.9973 2.0E-4 -0.0 -2.0E-4 1.0 0.9973 -0.0728 -0.0 -0.0046 -6.0E-4 0.0052 -0.612 -0.08 0.691 -0.218 -0.028 0.247 -0.204 -0.027 0.231 9 C 13 0.5876 0.8091 -0.0 0.8091 -0.5876 -0.0 0.0 -0.0 1.0 -0.0798 -0.057 0.1368 -10.714 -7.647 18.361 -3.823 -2.729 6.551 -3.574 -2.551 6.124 10 C 13 -0.0 -0.0 1.0 0.9996 0.029 0.0 -0.029 0.9996 0.0 -0.0809 0.0046 0.0763 -10.861 0.622 10.239 -3.875 0.222 3.653 -3.623 0.208 3.415 11 C 13 0.9988 0.0489 0.0 -0.0489 0.9988 -0.0 -0.0 0.0 1.0 -0.1765 -0.16 0.3366 -23.686 -21.476 45.162 -8.452 -7.663 16.115 -7.901 -7.164 15.064 12 C 13 0.9849 -0.1729 0.0 0.1729 0.9849 0.0 -0.0 -0.0 1.0 -0.0719 0.0256 0.0463 -9.654 3.442 6.213 -3.445 1.228 2.217 -3.22 1.148 2.072 13 C 13 -0.0 -1.0E-4 1.0 0.022 0.9998 1.0E-4 0.9998 -0.022 0.0 -0.0174 -0.0164 0.0338 -9.262 -8.768 18.03 -3.305 -3.129 6.434 -3.09 -2.925 6.014 14 H 1 -0.0 -0.0 1.0 0.9998 0.0211 0.0 -0.0211 0.9998 0.0 -0.0038 -0.001 0.0048 -2.053 -0.523 2.576 -0.732 -0.187 0.919 -0.685 -0.174 0.859 15 H 1 -0.2024 0.9793 1.0E-4 0.0 -0.0 1.0 0.9793 0.2024 -0.0 -0.0044 -0.0021 0.0065 -2.336 -1.128 3.464 -0.834 -0.402 1.236 -0.779 -0.376 1.156 16 H 1 0.3554 0.9347 0.0 0.0 -0.0 1.0 0.9347 -0.3554 -0.0 -0.0026 -0.0018 0.0044 -1.379 -0.954 2.332 -0.492 -0.34 0.832 -0.46 -0.318 0.778 17 H 1 0.9962 0.0869 -0.0 0.0 0.0 1.0 -0.0869 0.9962 -0.0 -0.0074 -0.0054 0.0128 -3.937 -2.877 6.814 -1.405 -1.027 2.432 -1.313 -0.96 2.273 18 H 1 0.9991 -0.0429 0.0 -0.0 0.0 1.0 0.0429 0.9991 -0.0 -0.0231 -0.007 0.0301 -12.331 -3.725 16.056 -4.4 -1.329 5.729 -4.113 -1.243 5.356 19 H 1 -0.0 -0.0 1.0 -0.2703 0.9628 0.0 0.9628 0.2703 0.0 -0.0104 -0.01 0.0204 -5.556 -5.335 10.891 -1.983 -1.904 3.886 -1.853 -1.779 3.633 20 H 1 -1.5163 3.3089 0.0001 3.6398 33.1338 -48.5792 -76.1571 -0.5717 -0.0001 0.0000 63.6680 -18.0451 -45.6229 -0.5717 -0.0001 0.0000 -32.6728 21.3149 -0.0000 -5.2548 5.4647 0.0033 1.4819 -0.8575 -0.0002 -0.0018 -973.6349 -495.8508 -74.2878 -58.7420 -0.0026 32.2378 0.0002 0.0000 0.0000 -353.5244 -516.2669 -119.1361 -0.0001 0.0002 0.4946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -553.4890859 2.023798 0. 2.000269 8.427E-9 1.368E-4 30.1402509,3.7786892,-33.9189401,27.3705014,0.1528858,-0.0096443 C01 [X(C13H7N1)] -1.2031973 0.7764914 -0.0065614 -0.000003763 -0.000043837 -0.000000251 -0.000042456 0.000193932 -0.000001728 0.000182920 -0.000334230 0.000003863 -0.000290887 0.000343672 -0.000003667 -0.000062435 -0.000131565 0.000002126 0.000350400 -0.000061158 0.000000597 -0.000330920 0.000382080 -0.000002725 0.000028828 -0.000189573 -0.000000361 0.000265140 -0.000372161 0.000003667 -0.000075770 0.000083328 -0.000000286 -0.000019381 0.000239258 -0.000001704 -0.000186822 -0.000055273 -0.000001047 0.000132416 -0.000050381 0.000001576 0.000003030 -0.000008351 -0.000000160 -0.000004529 0.000004444 0.000000073 -0.000040124 0.000011365 -0.000000279 0.000024672 -0.000061762 0.000000606 -0.000005219 -0.000011412 -0.000000006 0.000031558 0.000010567 0.000000286 -0.000013958 0.000012650 -0.000000203 0.000057302 0.000038410 -0.000000376 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:1.6799,1.6647,-.0019;.8953,.5244,-.0014;-.5248,.4914,-.0065;-2.5147,-.7322,-.0102;-3.2032,-1.9735,-.0091;-4.5835,-2.028,-.0139;-5.4038,-.8333,-.0203;-4.5733,.1958,-.0203;-3.2904,.5782,-.0168;-2.5839,1.7996,-.0178;-1.1918,1.7808,-.0127;-.3935,2.9656,-.0132;1.0147,2.9039,-.0079;2.7661,1.6076,.0023;-2.6096,-2.8819,-.0044;-5.1207,-2.9748,-.0131;-6.4911,-.8476,-.0242;-3.1397,2.7328,-.0225;-.8826,3.9363,-.0178;1.5905,3.8254,-.0085;-1.1897,-.6541,-.0056; Gaussian 16 GINC-CIBELES04 ZGHIDA acridine-H2.d5.q2.m3 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:1.6799,1.6647,-.0019;.8953,.5244,-.0014;-.5248,.4914,-.0065;-2.5147,-.7322,-.0102;-3.2032,-1.9735,-.0091;-4.5835,-2.028,-.0139;-5.4038,-.8333,-.0203;-4.5733,.1958,-.0203;-3.2904,.5782,-.0168;-2.5839,1.7996,-.0178;-1.1918,1.7808,-.0127;-.3935,2.9656,-.0132;1.0147,2.9039,-.0079;2.7661,1.6076,.0023;-2.6096,-2.8819,-.0044;-5.1207,-2.9748,-.0131;-6.4911,-.8476,-.0242;-3.1397,2.7328,-.0225;-.8826,3.9363,-.0178;1.5905,3.8254,-.0085;-1.1897,-.6541,-.0056; acridine-H2.d5.q2.m3 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3842 1.4065 1.0877 1.4204 1.4517 1.3245 1.4195 1.5228 1.3273 1.3814 1.0852 1.4492 1.0886 1.3224 1.0874 1.3386 1.411 1.3922 1.0862 1.4287 1.4096 1.087 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 117.2462 121.5236 121.2302 125.8596 116.0256 121.4611 122.5133 120.3589 122.3879 117.2531 121.277 117.8164 120.9066 122.214 121.8286 115.9574 106.6196 123.7218 129.6586 145.5052 104.0253 119.3255 136.6492 119.2755 119.1725 121.552 118.1288 118.6721 123.1991 121.4653 119.2827 119.252 120.7312 119.7783 119.4905 123.5038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 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 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 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 179.9998 0.0013 -179.9995 -179.9988 0.0004 -0.0012 -179.9998 -179.9981 0.0018 0.0004 -179.9997 179.998 -0.0005 -0.0023 179.9988 179.998 -0.0009 0.0022 -179.999 -179.9982 0.0007 179.9996 -0.0001 0.0013 -179.9989 -179.9998 -0.0001 -0.0003 179.9993 179.9999 -0.0005 0.0008 -179.9988 -0.0017 179.9998 -0.0007 179.9997 179.9977 -0.0019 0.0002 -179.9997 179.9997 -0.0002 -0.001 179.999 179.9989 -0.0011 -0.0007 -179.9999 179.9994 0.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00587 0.00832 0.01201 0.01375 0.01516 0.01615 0.01647 0.01834 0.01973 0.02127 0.02366 0.02452 0.02566 0.02678 0.02836 0.02877 0.02960 0.03179 0.06746 0.10124 0.10910 0.11090 0.11555 0.11860 0.11959 0.12532 0.13752 0.14095 0.16149 0.17714 0.18154 0.18658 0.19132 0.19889 0.21919 0.25522 0.28927 0.30071 0.33836 0.35344 0.35825 0.35884 0.36114 0.36208 0.36360 0.36395 0.36745 0.37491 0.37846 0.39303 0.43208 0.44289 0.46766 0.50272 0.53214 0.55285 0.57146 Angle between quadratic step and forces= 27.23 degrees. 1 2 0.00075206 0.00000092 0.00000042 0.00000014 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 2.61568 2.65786 2.05554 2.68423 2.74335 2.50292 2.68240 2.87766 2.50833 2.61039 2.05071 2.73857 2.05711 2.49904 2.05490 2.52963 2.66647 2.63081 2.05257 2.69983 2.66371 2.05422 2.05331 2.04633 2.12099 2.11587 2.19667 2.02503 2.11990 2.13826 2.10066 2.13607 2.04645 2.11668 2.05628 2.11022 2.13304 2.12631 2.02384 1.86086 2.15935 2.26297 2.53954 1.81558 2.08262 2.38498 2.08175 2.07995 2.12148 2.06174 2.07122 2.15023 2.11997 2.08188 2.08134 2.10716 2.09053 2.08550 2.15555 -0.00001 3.14159 0.00002 -3.14158 -3.14157 0.00001 -0.00002 -3.14159 -3.14156 0.00003 0.00001 -3.14159 3.14156 -0.00001 -0.00004 3.14157 3.14156 -0.00002 0.00004 -3.14158 -3.14156 0.00001 3.14159 -0.00000 0.00002 -3.14157 -3.14159 -0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14157 -0.00003 3.14159 -0.00001 3.14159 3.14155 -0.00003 0.00000 -3.14159 3.14159 -0.00000 -0.00002 3.14157 3.14157 -0.00002 -0.00001 -3.14159 3.14158 0.00000 -0.00007 -0.00003 0.00000 -0.00004 0.00019 -0.00001 0.00006 -0.00031 0.00012 -0.00007 -0.00001 0.00022 0.00001 -0.00013 -0.00002 0.00003 0.00004 0.00002 -0.00001 -0.00006 0.00012 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00010 -0.00007 0.00013 -0.00006 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00007 0.00000 -0.00008 -0.00019 0.00003 0.00016 0.00011 0.00005 0.00009 -0.00014 -0.00002 0.00000 0.00002 -0.00003 -0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00002 -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 -0.00024 -0.00013 0.00001 -0.00001 0.00096 -0.00021 0.00038 -0.00351 0.00088 -0.00049 -0.00004 0.00183 0.00010 -0.00088 -0.00017 0.00081 0.00027 0.00006 -0.00005 -0.00034 0.00046 -0.00001 0.00001 -0.00020 0.00001 0.00020 0.00063 -0.00054 0.00051 0.00003 -0.00029 -0.00047 0.00076 -0.00051 0.00050 0.00001 0.00129 0.00032 -0.00160 -0.00220 -0.00054 0.00273 0.00056 0.00115 0.00080 -0.00195 -0.00058 0.00033 0.00025 -0.00017 0.00003 0.00014 0.00008 0.00033 -0.00041 0.00001 0.00026 -0.00027 -0.00084 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00024 -0.00013 0.00001 -0.00001 0.00096 -0.00021 0.00038 -0.00351 0.00088 -0.00049 -0.00004 0.00183 0.00010 -0.00088 -0.00017 0.00081 0.00027 0.00006 -0.00005 -0.00034 0.00046 -0.00001 0.00001 -0.00020 0.00001 0.00020 0.00063 -0.00054 0.00051 0.00003 -0.00029 -0.00047 0.00076 -0.00051 0.00050 0.00001 0.00129 0.00032 -0.00160 -0.00220 -0.00054 0.00273 0.00056 0.00115 0.00080 -0.00195 -0.00058 0.00033 0.00025 -0.00017 0.00003 0.00014 0.00008 0.00033 -0.00041 0.00001 0.00026 -0.00027 -0.00084 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 2.61544 2.65772 2.05555 2.68422 2.74431 2.50271 2.68278 2.87415 2.50920 2.60990 2.05067 2.74039 2.05721 2.49815 2.05473 2.53044 2.66674 2.63087 2.05252 2.69949 2.66417 2.05421 2.05332 2.04613 2.12099 2.11606 2.19729 2.02448 2.12041 2.13829 2.10037 2.13560 2.04721 2.11617 2.05678 2.11023 2.13432 2.12663 2.02224 1.85867 2.15882 2.26570 2.54011 1.81673 2.08342 2.38303 2.08117 2.08028 2.12173 2.06157 2.07125 2.15037 2.12005 2.08220 2.08093 2.10717 2.09078 2.08523 2.15470 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 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000062 0.002971 0.000752 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.972862e-06 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 44 740.8900602051 21 21 21 1.00e+00 60 F 0.000000 1.384160 0.000000 2.497403 1.420432 0.000000 4.831088 3.634127 2.336023 0.000000 6.089400 4.799679 3.640024 1.419467 0.000000 7.270877 6.044132 4.777097 2.441115 1.381361 0.000000 7.511233 6.443745 5.055685 2.890880 2.478429 1.449188 0.000000 6.423364 5.478420 4.059287 2.258064 2.565694 2.223791 1.322433 0.000000 5.087681 4.186069 2.767034 1.522793 2.553184 2.909339 2.541404 1.338625 0.000000 4.265887 3.705499 2.439519 2.532718 3.823571 4.318432 3.858011 2.555373 1.411033 0.000000 2.874063 2.436117 1.451717 2.839894 4.259135 5.100016 4.957245 3.734487 2.418749 1.392164 0.000000 2.447707 2.760538 2.477675 4.263000 5.682357 6.518602 6.287699 5.014237 3.753933 2.481408 1.428687 0.000000 1.406477 2.382564 2.861878 5.067372 6.448281 7.460837 7.427301 6.209669 4.893216 3.764250 2.475969 1.409574 0.000000 1.087744 2.161828 3.475041 5.775966 6.961130 8.199672 8.526783 7.473963 6.143427 5.353443 3.961750 3.439081 2.178942 0.000000 6.250595 4.887332 3.965498 2.151777 1.085191 2.150751 3.464773 3.650792 3.526442 4.681530 4.873418 6.253297 6.827203 7.003785 0.000000 8.232375 6.959573 5.756457 3.438074 2.163150 1.088575 2.160124 3.217487 3.996695 5.406487 6.168572 7.591743 8.497210 9.121398 2.512859 0.000000 8.548500 7.512740 6.114765 3.978097 3.475331 2.243280 1.087405 2.183301 3.503901 4.719564 5.915313 7.191787 8.391188 9.577307 4.382358 2.530437 0.000000 4.936504 4.599790 3.444059 3.520878 4.706697 4.974889 4.224136 2.914028 2.159842 1.086173 2.168041 2.756052 4.157948 6.012039 5.639627 6.041587 4.904218 0.000000 3.424504 3.847445 3.463494 4.945587 6.349113 7.019231 6.571953 5.254763 4.132139 2.731280 2.177630 1.087047 2.160108 4.328598 7.033511 8.107079 7.371646 2.557876 0.000000 2.162585 3.373459 3.948406 6.133864 7.523753 8.507673 8.403814 7.153064 5.862414 4.639970 3.452804 2.162281 1.086563 2.510119 7.913766 9.554186 9.335402 4.854738 2.475655 0.000000 3.689299 2.394937 1.324490 1.327349 2.407323 3.661389 4.217971 3.488731 2.435555 2.822144 2.434898 3.706236 4.185566 4.556704 2.641769 4.564914 5.305003 3.908153 4.600722 5.272123 0.000000 C13H7N(2+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 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:3.6094,-.9068,0;2.3346,-1.446,0;1.1198,-.7099,0;-1.2159,-.6708,0;-2.4641,-1.3469,0;-3.657,-.6503,0;-3.7058,.7981,0;-2.4521,1.2188,0;-1.1649,.8511,0;.0877,1.5006,0;1.2511,.7359,0;2.5614,1.3052,0;3.7153,.4957,0;4.4944,-1.5392,.0001;-2.4523,-2.432,-.0001;-4.6191,-1.1595,0;-4.6301,1.3709,.0001;.1212,2.5863,0;2.6713,2.3867,0;4.6964,.9627,0;-.0569,-1.3178,0; 2.3667553 0.4579998 0.3837407 1 -553.489085919 2.0238 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= 2.73D-14 1.52D-09 XBig12= 2.35D+03 3.00D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.73D-14 1.52D-09 XBig12= 3.74D+02 3.15D+00. 63 vectors produced by pass 2 Test12= 2.73D-14 1.52D-09 XBig12= 1.02D+01 7.27D-01. 63 vectors produced by pass 3 Test12= 2.73D-14 1.52D-09 XBig12= 1.46D-01 9.71D-02. 63 vectors produced by pass 4 Test12= 2.73D-14 1.52D-09 XBig12= 9.05D-04 2.76D-03. 63 vectors produced by pass 5 Test12= 2.73D-14 1.52D-09 XBig12= 4.27D-06 2.21D-04. 58 vectors produced by pass 6 Test12= 2.73D-14 1.52D-09 XBig12= 1.50D-08 1.47D-05. 30 vectors produced by pass 7 Test12= 2.73D-14 1.52D-09 XBig12= 4.86D-11 6.84D-07. 3 vectors produced by pass 8 Test12= 2.73D-14 1.52D-09 XBig12= 2.14D-13 3.87D-08. 1 vectors produced by pass 9 Test12= 2.73D-14 1.52D-09 XBig12= 8.79D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 470 with 66 vectors. Isotropic polarizability for W= 0.000000 164.06 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) 0 3-A -553.4890859 2.023798 0. 2.000269 6.948E-9 1.368E-4 0.1532831 0.1630996 30.1402427,3.7787097,-33.9189524,27.3705301,0.1528857,-0.0096443 C01 [X(C13H7N1)] -1.2032082 0.7764853 -0.0065615 0.4015325 -0.0138227 0.0013705 0.2290297 -0.1447449 0.0013596 0.0006771 0.0004774 0.0362897 0.4539662 0.3975213 0.0000378 -0.2927073 0.3125699 -0.0016088 0.0020399 0.0009065 0.1252779 -0.5595142 -0.6147512 -0.0008446 -0.4767806 -0.1200747 -0.0009028 -0.0012639 -0.0014223 0.1630294 0.1664062 -0.3561063 0.0011587 -0.4440865 0.4040682 -0.0023889 0.0014172 -0.0020829 0.129659 -0.5059144 -0.5078653 -0.0003704 -0.1411005 0.0057245 -0.0005252 -0.0014129 -0.0018419 -0.0003288 0.3902872 0.2705921 0.0006917 -0.0420637 0.0593956 -0.0003698 0.0015717 0.000756 -0.0154526 0.0665195 0.0869588 -0.0003184 -0.220717 -0.0419012 -0.0004207 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0.000024747 -0.000061754 0.000000606 -0.000005200 -0.000011433 -0.000000006 0.000031551 0.000010582 0.000000286 -0.000013933 0.000012679 -0.000000203 0.000057247 0.000038277 -0.000000376 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:1.6799,1.6647,-.0019;.8953,.5244,-.0014;-.5248,.4914,-.0065;-2.5147,-.7322,-.0102;-3.2032,-1.9735,-.0091;-4.5835,-2.028,-.0139;-5.4038,-.8333,-.0203;-4.5733,.1958,-.0203;-3.2904,.5782,-.0168;-2.5839,1.7996,-.0178;-1.1918,1.7808,-.0127;-.3935,2.9656,-.0132;1.0147,2.9039,-.0079;2.7661,1.6076,.0023;-2.6096,-2.8819,-.0044;-5.1207,-2.9748,-.0131;-6.4911,-.8476,-.0242;-3.1397,2.7328,-.0225;-.8826,3.9363,-.0178;1.5905,3.8254,-.0085;-1.1897,-.6541,-.0056; Gaussian 16 30-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:1.6799,1.6647,-.0019;.8953,.5244,-.0014;-.5248,.4914,-.0065;-2.5147,-.7322,-.0102;-3.2032,-1.9735,-.0091;-4.5835,-2.028,-.0139;-5.4038,-.8333,-.0203;-4.5733,.1958,-.0203;-3.2904,.5782,-.0168;-2.5839,1.7996,-.0178;-1.1918,1.7808,-.0127;-.3935,2.9656,-.0132;1.0147,2.9039,-.0079;2.7661,1.6076,.0023;-2.6096,-2.8819,-.0044;-5.1207,-2.9748,-.0131;-6.4911,-.8476,-.0242;-3.1397,2.7328,-.0225;-.8826,3.9363,-.0178;1.5905,3.8254,-.0085;-1.1897,-.6541,-.0056; chk=acridine-H2.d5.q2.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.d5.q2.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d5.q2.m3.chk" Charge = 2 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 44 740.8900602051 21 21 21 1.00e+00 60 F 0.000000 1.384160 0.000000 2.497403 1.420432 0.000000 4.831088 3.634127 2.336023 0.000000 6.089400 4.799679 3.640024 1.419467 0.000000 7.270877 6.044132 4.777097 2.441115 1.381361 0.000000 7.511233 6.443745 5.055685 2.890880 2.478429 1.449188 0.000000 6.423364 5.478420 4.059287 2.258064 2.565694 2.223791 1.322433 0.000000 5.087681 4.186069 2.767034 1.522793 2.553184 2.909339 2.541404 1.338625 0.000000 4.265887 3.705499 2.439519 2.532718 3.823571 4.318432 3.858011 2.555373 1.411033 0.000000 2.874063 2.436117 1.451717 2.839894 4.259135 5.100016 4.957245 3.734487 2.418749 1.392164 0.000000 2.447707 2.760538 2.477675 4.263000 5.682357 6.518602 6.287699 5.014237 3.753933 2.481408 1.428687 0.000000 1.406477 2.382564 2.861878 5.067372 6.448281 7.460837 7.427301 6.209669 4.893216 3.764250 2.475969 1.409574 0.000000 1.087744 2.161828 3.475041 5.775966 6.961130 8.199672 8.526783 7.473963 6.143427 5.353443 3.961750 3.439081 2.178942 0.000000 6.250595 4.887332 3.965498 2.151777 1.085191 2.150751 3.464773 3.650792 3.526442 4.681530 4.873418 6.253297 6.827203 7.003785 0.000000 8.232375 6.959573 5.756457 3.438074 2.163150 1.088575 2.160124 3.217487 3.996695 5.406487 6.168572 7.591743 8.497210 9.121398 2.512859 0.000000 8.548500 7.512740 6.114765 3.978097 3.475331 2.243280 1.087405 2.183301 3.503901 4.719564 5.915313 7.191787 8.391188 9.577307 4.382358 2.530437 0.000000 4.936504 4.599790 3.444059 3.520878 4.706697 4.974889 4.224136 2.914028 2.159842 1.086173 2.168041 2.756052 4.157948 6.012039 5.639627 6.041587 4.904218 0.000000 3.424504 3.847445 3.463494 4.945587 6.349113 7.019231 6.571953 5.254763 4.132139 2.731280 2.177630 1.087047 2.160108 4.328598 7.033511 8.107079 7.371646 2.557876 0.000000 2.162585 3.373459 3.948406 6.133864 7.523753 8.507673 8.403814 7.153064 5.862414 4.639970 3.452804 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d5.q2.m3 2 3 Version=EM64L-G16RevB.01 State=3-A HF=-553.6366631 S2=2.023666 S2-1=0. S2A=2.000273 RMSD=7.970e-09 Dipole=-1.2006618,0.7800473,-0.0065642 Quadrupole=30.4071338,3.7897537,-34.1968875,27.5897391,0.1542271,-0.0096857 PG=C01[X(C13H7N1)] 0 1.6798577187 1.6646579613 -0.0018756239 0 0.8952514395 0.5243550294 -0.0014415246 0 -0.5247891768 0.4914015223 -0.006528742 0 -2.5147207471 -0.7321837571 -0.0102086662 0 -3.2032442371 -1.973481809 -0.0091363215 0 -4.583521353 -2.0279818449 -0.0139329232 0 -5.4038137651 -0.8333165284 -0.0203133753 0 -4.5732737454 0.1957764684 -0.0202859639 0 -3.2904427244 0.5782013812 -0.0167853554 0 -2.5838658691 1.7995789629 -0.0177566614 0 -1.1918385501 1.7807776904 -0.0126639856 0 -0.3934794955 2.965585574 -0.0131913065 0 1.0147347434 2.9039127522 -0.0078942276 0 2.7660964605 1.6076028274 0.0022571411 0 -2.6095589703 -2.8818616396 -0.0043951765 0 -5.1206838489 -2.974793527 -0.0131404743 0 -6.491118158 -0.8476119968 -0.0241852599 0 -3.1396640159 2.732766567 -0.0224567086 0 -0.8826485075 3.9363400194 -0.0177801318 0 1.5905016173 3.8253856307 -0.0084666432 0 -1.1896774653 -0.6541097137 -0.0056380698