Gaussian 16 GINC-CIBELES2-168 ZGHIDA acridine-H2.b2.q2.m1 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 45 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-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.b2.q2.m1.gjf-178385/Gau-29949.inp" -scrdir="/temporal/zghida/acridine-H2.b2.q2.m1.gjf-178385/" chk=acridine-H2.b2.q2.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.b2.q2.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 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 1.1005 1.4258 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 4 6 5 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 5 5 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 16 16 7 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 118.0813 121.155 120.4466 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 9 21 21 5 5 21 21 5 9 4 16 5 5 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 4 4 5 5 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 5 5 9 9 9 9 21 21 6 6 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 16 6 16 8 10 8 10 3 3 7 7 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 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 179.9717 0.0013 179.9091 -0.0673 -179.9728 -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 441 245 738.9188438449 21 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.01616 0.01693 0.01724 0.01762 0.01795 0.01879 0.01962 0.01979 0.01986 0.02003 0.02085 0.02114 0.02136 0.02159 0.02228 0.02343 0.03925 0.07708 0.13062 0.15820 0.16002 0.16003 0.16040 0.16095 0.17294 0.21715 0.22164 0.22685 0.23985 0.24532 0.24907 0.26134 0.31725 0.33590 0.33628 0.33647 0.33657 0.33682 0.33737 0.33885 0.36137 0.37759 0.38587 0.38979 0.40031 0.41293 0.42889 0.44063 0.44787 0.45062 0.47292 0.49354 0.53315 0.56462 0.59858 0.84685 -1.76319340e-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 2.61340 2.65629 2.05066 2.74432 2.05323 2.77985 2.49215 2.63997 2.78292 2.58387 2.74385 2.04872 2.56794 2.59378 2.05552 2.72252 2.57965 2.73121 2.05390 2.61265 2.69967 2.05306 2.05487 2.08033 2.10698 2.09587 2.10065 2.13631 2.04622 2.08622 2.03265 2.16431 1.95618 2.17287 2.15413 1.82162 2.23033 2.23123 2.97025 1.09002 2.60754 2.58562 2.90258 1.82553 2.09817 2.35948 2.03699 2.14459 2.10160 2.07591 2.06474 2.14254 2.10064 2.10647 2.07607 2.13378 2.08375 2.06565 2.03686 0.00007 -3.14159 -3.14156 -0.00003 0.00003 3.14153 -3.14153 -0.00003 -0.00009 3.14156 3.14157 0.00002 -3.14140 0.00000 0.00014 3.14154 -3.14107 0.00057 0.00051 -3.14103 3.14108 -0.00046 0.00034 3.14153 -3.14024 0.00095 -3.14157 -0.00111 -0.03771 3.10383 0.03966 -3.10040 -0.02319 3.11693 0.01967 -3.12143 -0.00017 3.14120 3.14087 -0.00095 -0.00033 3.14146 3.14148 0.00009 0.00009 -3.14146 3.14148 -0.00007 -0.00011 3.14157 3.14144 -0.00006 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -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 0.00002 0.00002 -0.00002 -0.00002 0.00001 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 -0.00007 0.00014 0.00000 -0.00001 -0.00000 -0.00005 0.00004 0.00012 -0.00013 -0.00004 0.00005 0.00001 -0.00020 0.00013 0.00000 -0.00007 0.00007 -0.00008 0.00001 0.00007 -0.00030 0.00000 0.00000 0.00004 0.00008 -0.00012 -0.00010 0.00004 0.00006 0.00004 0.00003 -0.00008 -0.00000 -0.00011 0.00012 -0.00014 -0.00016 0.00031 0.00027 -0.00007 0.00085 -0.00077 -0.00014 0.00008 -0.00007 -0.00001 -0.00003 0.00001 0.00001 0.00009 0.00001 -0.00010 -0.00003 -0.00020 0.00023 0.00003 -0.00022 0.00020 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00001 -0.00009 -0.00003 -0.00012 -0.00006 -0.00008 -0.00004 -0.00028 -0.00012 0.00006 0.00022 0.00025 0.00017 -0.00008 -0.00017 -0.00020 0.00019 0.00051 0.00035 -0.00033 -0.00122 0.00007 0.00093 -0.00017 -0.00007 -0.00001 0.00021 -0.00012 0.00009 0.00014 0.00008 -0.00007 -0.00013 0.00007 0.00003 0.00013 0.00009 -0.00007 -0.00001 -0.00003 0.00003 0.00003 -0.00004 -0.00000 0.00003 -0.00000 0.00002 0.00001 -0.00003 0.00004 0.00005 -0.00006 0.00000 0.00012 -0.00011 0.00000 -0.00006 -0.00001 0.00002 -0.00000 0.00003 0.00009 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00007 0.00018 -0.00025 -0.00018 0.00008 -0.00050 0.00041 0.00004 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00003 -0.00000 0.00003 0.00002 0.00009 -0.00011 -0.00002 0.00008 -0.00006 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00007 0.00005 -0.00006 0.00006 0.00001 -0.00003 0.00003 -0.00001 0.00006 0.00001 0.00010 0.00005 -0.00002 -0.00006 0.00015 0.00012 -0.00006 -0.00008 -0.00018 -0.00022 0.00002 -0.00002 0.00024 0.00002 0.00075 0.00078 -0.00088 -0.00045 0.00043 0.00001 -0.00025 -0.00020 0.00007 -0.00008 0.00000 -0.00014 -0.00010 -0.00005 0.00004 0.00009 -0.00006 0.00000 -0.00011 -0.00005 0.00009 -0.00003 0.00003 -0.00009 -0.00005 0.00010 0.00000 0.00001 -0.00000 -0.00003 0.00005 0.00008 -0.00009 0.00001 -0.00001 0.00001 -0.00008 0.00002 0.00001 -0.00012 0.00006 -0.00006 0.00001 0.00011 -0.00021 0.00001 0.00001 0.00003 0.00005 -0.00008 -0.00004 0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00002 -0.00006 0.00009 -0.00007 0.00002 0.00005 0.00009 0.00001 0.00035 -0.00036 -0.00010 0.00010 -0.00007 -0.00003 0.00000 0.00003 -0.00004 0.00006 0.00001 -0.00007 -0.00001 -0.00011 0.00012 0.00001 -0.00015 0.00014 -0.00003 0.00004 0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00009 -0.00010 -0.00013 -0.00000 0.00000 0.00014 0.00008 -0.00005 -0.00006 -0.00019 0.00005 0.00020 0.00126 0.00113 -0.00122 -0.00168 0.00050 0.00094 -0.00043 -0.00027 0.00006 0.00013 -0.00012 -0.00005 0.00004 0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00004 0.00002 -0.00004 -0.00000 -0.00006 2.61335 2.65639 2.05067 2.74433 2.05323 2.77981 2.49220 2.64006 2.78283 2.58388 2.74384 2.04873 2.56786 2.59380 2.05553 2.72240 2.57971 2.73115 2.05390 2.61276 2.69946 2.05307 2.05488 2.08037 2.10703 2.09579 2.10062 2.13633 2.04624 2.08622 2.03271 2.16426 1.95616 2.17281 2.15421 1.82155 2.23035 2.23128 2.97035 1.09003 2.60789 2.58526 2.90248 1.82563 2.09810 2.35946 2.03700 2.14463 2.10156 2.07597 2.06475 2.14247 2.10063 2.10636 2.07619 2.13379 2.08361 2.06579 2.03683 0.00011 -3.14157 -3.14153 -0.00001 -0.00002 3.14154 -3.14157 -0.00001 -0.00009 3.14154 3.14157 0.00003 -3.14142 -0.00001 0.00012 3.14153 -3.14116 0.00048 0.00038 -3.14103 3.14108 -0.00032 0.00041 3.14148 -3.14030 0.00076 -3.14152 -0.00091 -0.03644 3.10496 0.03844 -3.10208 -0.02269 3.11787 0.01924 -3.12170 -0.00011 3.14132 3.14075 -0.00100 -0.00029 3.14149 3.14145 0.00005 0.00010 -3.14143 3.14150 -0.00003 -0.00009 3.14153 3.14144 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.000626 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.761264e-08 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 5 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 10 11 18 12 13 19 20 1.383 1.4056 1.0852 1.4522 1.0865 1.471 1.3188 1.397 1.4727 1.3673 1.452 1.0841 1.3589 1.3726 1.0877 1.4407 1.3651 1.4453 1.0869 1.3826 1.4286 1.0864 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 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 5 5 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 16 16 7 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 119.1944 120.7213 120.0843 120.3586 122.4017 117.2396 119.5315 116.4625 124.006 112.081 124.4965 123.4224 104.3712 127.7885 127.8402 170.1831 62.4535 149.401 148.1454 166.3056 104.5952 120.2163 135.1885 116.7111 122.8761 120.4129 118.9409 118.3007 122.7584 120.358 120.6919 118.9501 122.2568 119.3903 118.3529 116.7032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 21 21 5 5 21 21 5 9 4 16 5 5 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 4 4 5 5 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 5 5 9 9 9 9 21 21 6 6 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 16 6 16 8 10 8 10 3 3 7 7 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.004 -179.9997 -179.9983 -0.002 0.0016 179.9963 -179.9962 -0.0015 -0.0049 179.9979 179.9986 0.0014 -179.9888 0.0002 0.0082 179.9972 -179.9701 0.0328 0.0292 -179.9676 179.9705 -0.0263 0.0194 179.9964 -179.9227 0.0543 -179.9988 -0.0639 -2.1604 177.8364 2.2723 -177.64 -1.3285 178.5869 1.1269 -178.8448 -0.0097 179.9774 179.9586 -0.0543 -0.0189 179.9926 179.9936 0.0052 0.0053 -179.9924 179.9938 -0.0039 -0.0064 179.9988 179.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-6.4394,-.7987,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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2.3485366 0.4673946 0.3898158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 0.017064002 0.050849281 -0.000167716 -0.019802538 -0.052831118 0.000196824 -0.029692138 -0.026924693 -0.000242919 0.058421875 0.009905537 0.000161744 0.028432993 -0.025772904 0.000328257 0.011598114 0.063118352 -0.000248787 -0.095572489 -0.045843356 -0.000104846 0.076436883 -0.012869850 -0.000085672 -0.042441931 0.011654731 0.000033882 -0.005625817 0.019960413 -0.000000109 0.016879268 0.015624588 0.000071174 -0.058328062 -0.004052630 -0.000361924 0.059039787 -0.008698790 0.000485488 -0.009261142 -0.001962084 -0.000034951 -0.004416817 0.006972152 -0.000107825 -0.001867128 0.005192947 -0.000102755 0.008490904 0.000597618 0.000178206 0.003384165 -0.008082856 0.000001739 0.005969031 -0.006015521 0.000058248 -0.005663711 -0.007070446 -0.000056540 -0.013045248 0.016248627 -0.000001517 0.095572489 0.026671265 9 -553.529190266 PT5938.300S 2020-01-31T17:23:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.047127 0.011258 0.263229 0.301439 -0.038448 0.170538 -0.060893 0.142111 0.021055 0.002667 0.104846 -0.040060 -0.036708 0.235366 0.238599 0.264454 0.240500 0.233416 0.223219 0.235910 -0.465370 2.00000 -14.69837 -10.61136 -10.58597 -10.58367 -10.58066 -10.58058 -10.57662 -10.56406 -10.56099 -10.55417 -10.55203 -10.54591 -10.53997 -10.51942 -1.31111 -1.28819 -1.18641 -1.16543 -1.12744 -1.08062 -1.05392 -1.00077 -0.95926 -0.93395 -0.90863 -0.87599 -0.86499 -0.84899 -0.82036 -0.79450 -0.77927 -0.77418 -0.76715 -0.75540 -0.74672 -0.73293 -0.73224 -0.68926 -0.68153 -0.67039 -0.64599 -0.63304 -0.59889 -0.59806 -0.57461 -0.49541 -0.40574 -0.36359 -0.31444 -0.30609 -0.27633 -0.24077 -0.21619 -0.21066 -0.18147 -0.16128 -0.14417 -0.13989 -0.13218 -0.12572 -0.11800 -0.09632 -0.08214 -0.07193 -0.06414 -0.04075 -0.01594 -0.00159 0.01214 0.01432 0.03564 0.08312 0.12009 0.13969 0.15121 0.15828 0.16968 0.18448 0.19288 0.20716 0.21134 0.22933 0.23065 0.24160 0.24700 0.25114 0.26315 0.27063 0.27767 0.29231 0.29500 0.30057 0.31000 0.31130 0.31560 0.33394 0.33757 0.35113 0.38118 0.38906 0.41209 0.43491 0.46197 0.47287 0.48711 0.48882 0.50248 0.51251 0.52345 0.53412 0.53549 0.54257 0.57522 0.58114 0.59632 0.60326 0.61581 0.62468 0.65341 0.68073 0.71230 0.72657 0.73647 0.76268 0.78841 0.81637 0.86177 0.86742 0.88360 0.89203 0.90284 0.91170 0.92608 0.95060 0.95679 0.99596 1.00467 1.01932 1.02480 1.06739 1.07773 1.08652 1.09163 1.09929 1.14603 1.15469 1.21554 1.23069 1.26390 1.31836 1.34024 1.34548 1.39368 1.42648 1.43555 1.44757 1.46283 1.47591 1.50374 1.52363 1.55063 1.56698 1.56937 1.57185 1.57379 1.60786 1.62822 1.64161 1.67013 1.68489 1.68999 1.70128 1.72107 1.74931 1.82858 1.83190 1.84066 1.84540 1.86828 1.87076 1.88169 1.93738 1.95527 1.97151 1.98516 2.01219 2.01437 2.02937 2.04659 2.08025 2.08529 2.10789 2.12305 2.14317 2.14955 2.15940 2.22688 2.22835 2.24081 2.24855 2.24874 2.25887 2.27861 2.30326 2.31453 2.33705 2.35263 2.36845 2.40311 2.41525 2.41674 2.45169 2.47944 2.50335 2.53847 2.62230 2.63503 2.71781 2.75383 2.78502 2.85746 2.87328 2.93456 2.99256 3.01738 3.03585 3.13014 3.15252 3.24950 3.30367 3.50328 3.72013 3.74963 3.78892 3.80499 3.81894 3.87432 3.93727 4.05067 4.11925 4.14063 4.28010 4.35863 4.46780 4.57759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.054080 -0.003037 0.267138 0.291053 -0.030877 0.225249 -0.105493 0.206566 0.024388 0.012413 0.124556 -0.099048 -0.011996 0.223179 0.231602 0.249620 0.258665 0.221699 0.211572 0.231869 -0.475039 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5409 -2.1785 0.0082 2.6684 30.3297 -47.9909 -74.4201 -1.1674 0.0434 -0.0105 61.0235 -17.2971 -43.7263 -1.1674 0.0434 -0.0105 45.4435 -5.8945 0.0108 -7.6909 -29.5503 0.3926 2.5794 0.9054 0.0096 -0.1286 -973.5298 -480.6491 -71.6927 -154.9477 1.6957 35.0844 0.0227 0.0446 -0.0111 -357.3275 -484.8732 -119.5102 -0.4763 0.0784 -0.9040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -553.5291903 7.295E-9 6.125E-5 32.5630501,-0.0540098,-32.5090403,24.1340264,0.1494056,0.0094036 C01 [X(C13H7N1)] -0.9443792 0.4585419 -0.0011061 0.000003693 -0.000040388 -0.000000607 0.000019364 0.000019029 0.000002771 0.000005034 0.000018341 0.000001344 -0.000012357 0.000052821 0.000023820 -0.000001907 -0.000019147 -0.000175515 0.000014236 -0.000013690 0.000363646 0.000022034 0.000005379 -0.000186509 0.000013539 0.000017249 0.000073477 -0.000046227 -0.000053648 -0.000048349 0.000014347 0.000013541 -0.000000281 -0.000025058 -0.000031404 0.000001517 0.000074124 0.000022089 -0.000002152 -0.000082857 0.000023907 0.000002469 0.000001657 0.000004139 -0.000000898 0.000000911 -0.000000808 0.000000009 -0.000008053 -0.000006018 -0.000015686 -0.000003731 0.000008874 -0.000031643 0.000004078 0.000005679 0.000001050 -0.000008172 -0.000001279 0.000001024 0.000011188 -0.000001809 -0.000000946 0.000004158 -0.000022861 -0.000008542 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:1.7152,1.7078,-.0005;1.0393,.5013,-.0004;-.4127,.4734,-.0065;-2.3445,-.7503,-.0124;-3.1085,-1.9199,-.0129;-4.4832,-1.4524,-.0199;-5.6763,-.802,-.0179;-4.5365,-.0373,-.022;-3.1842,.4594,-.0182;-2.6068,1.6964,-.0186;-1.1622,1.7391,-.0128;-.4487,2.9234,-.0125;.9797,2.9057,-.0065;2.8,1.7355,.004;1.5551,-.455,.0041;-2.7546,-2.9446,-.0088;-6.7634,-.8401,-.0142;-3.1845,2.6171,-.0231;-.9628,3.8805,-.0169;1.5079,3.8562,-.0066;-.9775,-.7183,-.006; Gaussian 16 GINC-CIBELES2-168 ZGHIDA acridine-H2.b2.q2.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7152,1.7078,-.0005;1.0393,.5013,-.0004;-.4127,.4734,-.0065;-2.3445,-.7503,-.0124;-3.1085,-1.9199,-.0129;-4.4832,-1.4524,-.0199;-5.6763,-.802,-.0179;-4.5365,-.0373,-.022;-3.1842,.4594,-.0182;-2.6068,1.6964,-.0186;-1.1622,1.7391,-.0128;-.4487,2.9234,-.0126;.9797,2.9057,-.0065;2.8,1.7355,.004;1.5551,-.455,.0041;-2.7546,-2.9446,-.0088;-6.7634,-.8401,-.0142;-3.1845,2.6171,-.0231;-.9628,3.8805,-.0169;1.5079,3.8562,-.0066;-.9775,-.7183,-.006; acridine-H2.b2.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 10 11 18 12 13 19 20 1.383 1.4056 1.0852 1.4522 1.0865 1.471 1.3188 1.397 1.4727 1.3673 1.452 1.0841 1.3589 1.3726 1.0877 1.4407 1.3651 1.4453 1.0869 1.3826 1.4286 1.0864 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 6 5 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 5 5 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 16 16 7 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 119.1944 120.7213 120.0843 120.3586 122.4017 117.2396 119.5315 116.4625 124.006 112.081 124.4965 123.4224 104.3712 127.7885 127.8402 170.1831 62.4535 149.401 148.1454 166.3056 104.5952 120.2163 135.1885 116.7111 122.8761 120.4129 118.9409 118.3007 122.7584 120.358 120.6919 118.9501 122.2568 119.3903 118.3529 116.7032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 21 21 5 5 21 21 5 9 4 16 5 5 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 4 4 5 5 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 5 5 9 9 9 9 21 21 6 6 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 16 6 16 8 10 8 10 3 3 7 7 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 0.004 -179.9997 -179.9983 -0.002 0.0016 179.9963 -179.9962 -0.0015 -0.0049 179.9979 179.9986 0.0014 -179.9888 0.0002 0.0082 179.9972 -179.9701 0.0328 0.0292 -179.9676 179.9705 -0.0263 0.0194 179.9964 -179.9227 0.0543 -179.9988 -0.0639 -2.1604 177.8364 2.2723 -177.64 -1.3285 178.5869 1.1269 -178.8448 -0.0097 179.9774 179.9586 -0.0543 -0.0189 179.9926 179.9936 0.0052 0.0053 -179.9924 179.9938 -0.0039 -0.0064 179.9988 179.9913 -0.0035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00263 0.01004 0.01019 0.01130 0.01371 0.01445 0.01783 0.01939 0.02128 0.02349 0.02419 0.02551 0.02710 0.02779 0.03022 0.03214 0.03819 0.06817 0.10027 0.11116 0.11382 0.11586 0.12502 0.12792 0.14511 0.16877 0.18134 0.18633 0.18904 0.19642 0.19989 0.20903 0.21724 0.27519 0.28525 0.29277 0.30874 0.31732 0.34265 0.36227 0.36237 0.36273 0.36324 0.36515 0.36645 0.37155 0.37370 0.39632 0.41011 0.43541 0.44997 0.48433 0.51011 0.57526 0.58314 0.83107 Angle between quadratic step and forces= 67.46 degrees. 1 2 3 0.00253211 0.00001343 0.00000000 0.00001379 0.00000905 0.00000905 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 2.61340 2.65629 2.05066 2.74432 2.05323 2.77985 2.49215 2.63997 2.78292 2.58387 2.74385 2.04872 2.56794 2.59378 2.05552 2.72252 2.57965 2.73121 2.05390 2.61265 2.69967 2.05306 2.05487 2.08033 2.10698 2.09587 2.10065 2.13631 2.04622 2.08622 2.03265 2.16431 1.95618 2.17287 2.15413 1.82162 2.23033 2.23123 2.97025 1.09002 2.60754 2.58562 2.90258 1.82553 2.09817 2.35948 2.03699 2.14459 2.10160 2.07591 2.06474 2.14254 2.10064 2.10647 2.07607 2.13378 2.08375 2.06565 2.03686 0.00007 -3.14159 -3.14156 -0.00003 0.00003 3.14153 -3.14153 -0.00003 -0.00009 3.14156 3.14157 0.00002 -3.14140 0.00000 0.00014 3.14154 -3.14107 0.00057 0.00051 -3.14103 3.14108 -0.00046 0.00034 3.14153 -3.14024 0.00095 -3.14157 -0.00111 -0.03771 3.10383 0.03966 -3.10040 -0.02319 3.11693 0.01967 -3.12143 -0.00017 3.14120 3.14087 -0.00095 -0.00033 3.14146 3.14148 0.00009 0.00009 -3.14146 3.14148 -0.00007 -0.00011 3.14157 3.14144 -0.00006 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -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 0.00002 0.00002 -0.00002 -0.00002 0.00001 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 -0.00005 0.00010 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00007 -0.00009 0.00003 -0.00000 0.00001 0.00001 -0.00009 0.00001 -0.00016 0.00006 -0.00006 0.00001 0.00009 -0.00019 0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00000 0.00005 -0.00004 -0.00003 -0.00004 0.00008 0.00001 0.00010 -0.00010 0.00013 0.00006 0.00006 -0.00012 0.00013 0.00007 -0.00006 -0.00001 0.00000 0.00005 -0.00005 0.00006 0.00001 -0.00006 -0.00001 -0.00009 0.00010 0.00001 -0.00013 0.00012 -0.00004 -0.00007 -0.00000 -0.00003 0.00003 -0.00003 0.00006 -0.00007 0.00003 0.00009 0.00004 0.00002 -0.00002 -0.00020 -0.00000 -0.00014 0.00005 -0.00052 -0.00057 -0.00051 -0.00057 0.00051 0.00046 -0.00034 0.00006 -0.00135 -0.00095 -0.00002 0.00111 0.03763 0.03768 -0.03958 -0.04111 0.02314 0.02462 -0.01963 -0.02012 0.00017 0.00039 0.00072 0.00095 0.00033 0.00013 0.00011 -0.00009 -0.00009 -0.00013 0.00011 0.00007 0.00011 0.00002 0.00015 0.00006 -0.00005 0.00010 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00007 -0.00008 0.00003 -0.00001 0.00001 -0.00000 -0.00009 0.00001 -0.00016 0.00006 -0.00006 0.00001 0.00009 -0.00019 0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00000 0.00005 -0.00004 -0.00004 -0.00004 0.00008 -0.00002 0.00011 -0.00009 0.00007 0.00002 0.00009 -0.00010 0.00009 0.00006 -0.00006 -0.00001 0.00000 0.00005 -0.00005 0.00006 0.00001 -0.00007 -0.00000 -0.00009 0.00010 0.00001 -0.00013 0.00012 -0.00004 -0.00007 -0.00000 -0.00003 0.00003 -0.00003 0.00006 -0.00007 0.00003 0.00009 0.00004 0.00002 -0.00002 -0.00020 -0.00000 -0.00014 0.00005 -0.00052 -0.00057 -0.00051 -0.00056 0.00051 0.00046 -0.00034 0.00006 -0.00135 -0.00095 -0.00002 0.00111 0.03763 0.03768 -0.03958 -0.04111 0.02314 0.02462 -0.01963 -0.02012 0.00017 0.00039 0.00072 0.00095 0.00033 0.00013 0.00011 -0.00009 -0.00009 -0.00013 0.00011 0.00007 0.00011 0.00002 0.00015 0.00006 2.61335 2.65639 2.05067 2.74435 2.05324 2.77982 2.49219 2.64005 2.78284 2.58390 2.74384 2.04873 2.56794 2.59369 2.05553 2.72237 2.57971 2.73116 2.05390 2.61274 2.69948 2.05307 2.05488 2.08036 2.10702 2.09580 2.10063 2.13633 2.04623 2.08621 2.03270 2.16427 1.95614 2.17284 2.15421 1.82160 2.23044 2.23115 2.97033 1.09004 2.60763 2.58552 2.90267 1.82559 2.09811 2.35948 2.03700 2.14464 2.10155 2.07597 2.06474 2.14247 2.10064 2.10638 2.07617 2.13379 2.08363 2.06577 2.03682 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 -3.14159 0.00000 3.14159 -0.00000 -0.00008 3.14152 0.00008 -3.14151 -0.00005 3.14155 0.00004 -3.14155 -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| 0.000055 0.000011 0.019932 0.002532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.989716e-06 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 45 746.9670193661 21 21 21 1.00e+00 60 F 0.000000 1.382952 0.000000 2.460007 1.452232 0.000000 4.745893 3.607844 2.286786 0.000000 6.035608 4.802762 3.604915 1.397014 0.000000 6.957482 5.857853 4.503058 2.250963 1.451983 0.000000 7.806002 6.840907 5.415960 3.332229 2.800580 1.358894 0.000000 6.490738 5.601798 4.155382 2.305123 2.362960 1.416109 1.372567 0.000000 5.055931 4.223703 2.771567 1.472657 2.380574 2.311379 2.793212 1.440698 0.000000 4.322076 3.837051 2.512062 2.460820 3.650996 3.665475 3.957776 2.594134 1.365091 0.000000 2.877568 2.525640 1.471031 2.755939 4.144475 4.605924 5.180220 3.813377 2.392907 1.445294 0.000000 2.481989 2.842683 2.450271 4.134001 5.525556 5.951789 6.419195 5.047335 3.681514 2.482496 1.382557 0.000000 1.405648 2.405164 2.802686 4.941368 6.324588 6.988299 7.619078 6.252251 4.829337 3.784974 2.439022 1.428602 0.000000 1.085165 2.150227 3.451711 5.713611 6.947870 7.950311 8.848003 7.547711 6.118746 5.407013 3.962210 3.459105 2.163949 0.000000 2.168743 1.086524 2.175763 3.910740 4.888263 6.120072 7.239716 6.105944 4.826705 4.685155 3.492548 3.927962 3.409613 2.519587 0.000000 6.451649 5.125185 4.143324 2.232283 1.084138 2.283631 3.623187 3.410024 3.431101 4.643439 4.947031 6.304775 6.940556 7.263397 4.977056 0.000000 8.853121 7.917118 6.485104 4.419798 3.811035 2.361004 1.087734 2.367143 3.807810 4.869366 6.166480 7.351064 8.601554 9.904131 8.327352 4.527666 0.000000 4.983362 4.724120 3.504108 3.470653 4.537675 4.271704 4.230819 2.978913 2.157668 1.086876 2.204675 2.752838 4.174230 6.049095 5.648164 5.578356 4.976028 0.000000 3.448533 3.927796 3.451248 4.832540 6.184538 6.390008 6.644007 5.302858 4.078951 2.733642 2.150621 1.086435 2.173432 4.331261 5.013631 7.056374 7.478644 2.555750 0.000000 2.158355 3.387486 3.890013 6.005105 7.394256 8.004646 8.562273 7.189923 5.792576 4.647158 3.407585 2.167669 1.087391 2.483270 4.311464 8.026204 9.511552 4.853277 2.470898 0.000000 3.624486 2.356912 1.318787 1.367325 2.446406 3.581664 4.699520 3.623589 2.501302 2.913048 2.464368 3.679883 4.118795 4.504576 2.546273 2.848549 5.787108 3.999486 4.598824 5.206123 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.601,.6219,.0013;-2.4271,1.3529,.0013;-1.1416,.6772,.0003;1.1408,.8178,-.0013;2.3741,1.474,-.0015;3.353,.4015,-.0026;4.0846,-.7436,.005;2.7174,-.8639,-.0015;1.2931,-.647,-.0016;.1909,-1.4523,-.0014;-1.0953,-.7931,-.0006;-2.2914,-1.4865,-.0005;-3.5343,-.7822,.0004;-4.5647,1.1207,.002;-2.4178,2.4394,.002;2.5582,2.5424,-.0008;5.0553,-1.2344,.0125;.2529,-2.5374,-.0019;-2.3026,-2.5729,-.001;-4.4554,-1.3602,.0005;-.0721,1.4489,.0003; 2.3485366 0.4673946 0.3898158 1 -553.529190266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=462680073. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.36D-14 1.52D-09 XBig12= 1.88D+03 3.18D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.36D-14 1.52D-09 XBig12= 3.16D+02 3.05D+00. 63 vectors produced by pass 2 Test12= 1.36D-14 1.52D-09 XBig12= 4.72D+00 3.09D-01. 63 vectors produced by pass 3 Test12= 1.36D-14 1.52D-09 XBig12= 1.99D-02 2.13D-02. 63 vectors produced by pass 4 Test12= 1.36D-14 1.52D-09 XBig12= 3.06D-05 5.68D-04. 57 vectors produced by pass 5 Test12= 1.36D-14 1.52D-09 XBig12= 3.37D-08 2.00D-05. 17 vectors produced by pass 6 Test12= 1.36D-14 1.52D-09 XBig12= 3.59D-11 5.74D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.52D-09 XBig12= 2.71D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 392 with 66 vectors. Isotropic polarizability for W= 0.000000 160.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2206.800S 2020-01-31T17:28:25.000 -14.69837 -10.61136 -10.58597 -10.58367 -10.58066 -10.58058 -10.57662 -10.56406 -10.56099 -10.55417 -10.55203 -10.54591 -10.53997 -10.51942 -1.31111 -1.28819 -1.18641 -1.16543 -1.12744 -1.08062 -1.05392 -1.00077 -0.95926 -0.93395 -0.90863 -0.87599 -0.86499 -0.84899 -0.82036 -0.79450 -0.77927 -0.77418 -0.76715 -0.75540 -0.74672 -0.73293 -0.73224 -0.68926 -0.68153 -0.67039 -0.64599 -0.63304 -0.59889 -0.59806 -0.57461 -0.49541 -0.40574 -0.36359 -0.31444 -0.30609 -0.27633 -0.24077 -0.21619 -0.21066 -0.18147 -0.16128 -0.14417 -0.13989 -0.13218 -0.12572 -0.11800 -0.09632 -0.08214 -0.07193 -0.06414 -0.04075 -0.01594 -0.00159 0.01214 0.01432 0.03564 0.08312 0.12009 0.13969 0.15121 0.15828 0.16968 0.18448 0.19288 0.20716 0.21134 0.22933 0.23065 0.24160 0.24700 0.25114 0.26315 0.27063 0.27767 0.29231 0.29500 0.30057 0.31000 0.31130 0.31560 0.33394 0.33757 0.35113 0.38118 0.38906 0.41209 0.43491 0.46197 0.47287 0.48711 0.48882 0.50248 0.51251 0.52345 0.53412 0.53549 0.54257 0.57522 0.58114 0.59632 0.60326 0.61581 0.62468 0.65341 0.68073 0.71230 0.72657 0.73647 0.76268 0.78841 0.81637 0.86177 0.86742 0.88360 0.89203 0.90284 0.91170 0.92608 0.95060 0.95679 0.99596 1.00467 1.01932 1.02480 1.06739 1.07773 1.08652 1.09163 1.09929 1.14603 1.15469 1.21554 1.23069 1.26390 1.31836 1.34024 1.34548 1.39368 1.42648 1.43555 1.44757 1.46283 1.47591 1.50374 1.52363 1.55063 1.56698 1.56937 1.57185 1.57379 1.60786 1.62822 1.64161 1.67013 1.68489 1.68999 1.70128 1.72107 1.74931 1.82858 1.83190 1.84066 1.84540 1.86828 1.87076 1.88169 1.93738 1.95527 1.97151 1.98516 2.01219 2.01437 2.02937 2.04659 2.08025 2.08529 2.10789 2.12305 2.14317 2.14955 2.15940 2.22688 2.22835 2.24081 2.24855 2.24874 2.25887 2.27861 2.30326 2.31453 2.33705 2.35263 2.36845 2.40311 2.41525 2.41674 2.45169 2.47944 2.50335 2.53847 2.62230 2.63503 2.71781 2.75383 2.78502 2.85746 2.87328 2.93456 2.99256 3.01738 3.03585 3.13014 3.15252 3.24950 3.30367 3.50328 3.72013 3.74963 3.78892 3.80499 3.81894 3.87432 3.93727 4.05067 4.11925 4.14063 4.28010 4.35863 4.46780 4.57759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.054079 -0.003037 0.267138 0.291053 -0.030876 0.225248 -0.105493 0.206567 0.024388 0.012413 0.124556 -0.099048 -0.011995 0.223179 0.231602 0.249620 0.258665 0.221699 0.211572 0.231869 -0.475039 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N 0.169100 0.228564 0.267138 0.291053 0.218744 0.225248 0.153171 0.206567 0.024388 0.234112 0.124556 0.112524 0.219873 -0.475039 2.00000 312.866 15.482 126.773 0.028 -0.015 42.763 840.763 121.866 270.226 -0.113 -0.071 70.584 -3.5790 -2.4214 -0.0006 0.0006 0.0009 2.0466 82.8285 119.0928 192.3689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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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:1.7152,1.7078,-.0005;1.0393,.5013,-.0004;-.4127,.4734,-.0065;-2.3445,-.7503,-.0124;-3.1085,-1.9199,-.0129;-4.4832,-1.4524,-.0199;-5.6763,-.802,-.0179;-4.5365,-.0373,-.022;-3.1842,.4594,-.0182;-2.6068,1.6964,-.0186;-1.1622,1.7391,-.0128;-.4487,2.9234,-.0125;.9797,2.9057,-.0065;2.8,1.7355,.004;1.5551,-.455,.0041;-2.7546,-2.9446,-.0088;-6.7634,-.8401,-.0142;-3.1845,2.6171,-.0231;-.9628,3.8805,-.0169;1.5079,3.8562,-.0066;-.9775,-.7183,-.006; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7152,1.7078,-.0005;1.0393,.5013,-.0004;-.4127,.4734,-.0065;-2.3445,-.7503,-.0124;-3.1085,-1.9199,-.0129;-4.4832,-1.4524,-.0199;-5.6763,-.802,-.0179;-4.5365,-.0373,-.022;-3.1842,.4594,-.0182;-2.6068,1.6964,-.0186;-1.1622,1.7391,-.0128;-.4487,2.9234,-.0126;.9797,2.9057,-.0065;2.8,1.7355,.004;1.5551,-.455,.0041;-2.7546,-2.9446,-.0088;-6.7634,-.8401,-.0142;-3.1845,2.6171,-.0231;-.9628,3.8805,-.0169;1.5079,3.8562,-.0066;-.9775,-.7183,-.006; chk=acridine-H2.b2.q2.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.b2.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b2.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 45 746.9670193661 21 21 21 1.00e+00 60 F 0.000000 1.382952 0.000000 2.460007 1.452232 0.000000 4.745893 3.607844 2.286786 0.000000 6.035608 4.802762 3.604915 1.397014 0.000000 6.957482 5.857853 4.503058 2.250963 1.451983 0.000000 7.806002 6.840907 5.415960 3.332229 2.800580 1.358894 0.000000 6.490738 5.601798 4.155382 2.305123 2.362960 1.416109 1.372567 0.000000 5.055931 4.223703 2.771567 1.472657 2.380574 2.311379 2.793212 1.440698 0.000000 4.322076 3.837051 2.512062 2.460820 3.650996 3.665475 3.957776 2.594134 1.365091 0.000000 2.877568 2.525640 1.471031 2.755939 4.144475 4.605924 5.180220 3.813377 2.392907 1.445294 0.000000 2.481989 2.842683 2.450271 4.134001 5.525556 5.951789 6.419195 5.047335 3.681514 2.482496 1.382557 0.000000 1.405648 2.405164 2.802686 4.941368 6.324588 6.988299 7.619078 6.252251 4.829337 3.784974 2.439022 1.428602 0.000000 1.085165 2.150227 3.451711 5.713611 6.947870 7.950311 8.848003 7.547711 6.118746 5.407013 3.962210 3.459105 2.163949 0.000000 2.168743 1.086524 2.175763 3.910740 4.888263 6.120072 7.239716 6.105944 4.826705 4.685155 3.492548 3.927962 3.409613 2.519587 0.000000 6.451649 5.125185 4.143324 2.232283 1.084138 2.283631 3.623187 3.410024 3.431101 4.643439 4.947031 6.304775 6.940556 7.263397 4.977056 0.000000 8.853121 7.917118 6.485104 4.419798 3.811035 2.361004 1.087734 2.367143 3.807810 4.869366 6.166480 7.351064 8.601554 9.904131 8.327352 4.527666 0.000000 4.983362 4.724120 3.504108 3.470653 4.537675 4.271704 4.230819 2.978913 2.157668 1.086876 2.204675 2.752838 4.174230 6.049095 5.648164 5.578356 4.976028 0.000000 3.448533 3.927796 3.451248 4.832540 6.184538 6.390008 6.644007 5.302858 4.078951 2.733642 2.150621 1.086435 2.173432 4.331261 5.013631 7.056374 7.478644 2.555750 0.000000 2.158355 3.387486 3.890013 6.005105 7.394256 8.004646 8.562273 7.189923 5.792576 4.647158 3.407585 2.167669 1.087391 2.483270 4.311464 8.026204 9.511552 4.853277 2.470898 0.000000 3.624486 2.356912 1.318787 1.367325 2.446406 3.581664 4.699520 3.623589 2.501302 2.913048 2.464368 3.679883 4.118795 4.504576 2.546273 2.848549 5.787108 3.999486 4.598824 5.206123 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.601,.6219,.0013;-2.4271,1.3529,.0013;-1.1416,.6772,.0003;1.1408,.8178,-.0013;2.3741,1.474,-.0015;3.353,.4015,-.0026;4.0846,-.7436,.005;2.7174,-.8639,-.0015;1.2931,-.647,-.0016;.1909,-1.4523,-.0014;-1.0953,-.7931,-.0006;-2.2914,-1.4865,-.0005;-3.5343,-.7822,.0004;-4.5647,1.1207,.002;-2.4178,2.4394,.002;2.5582,2.5424,-.0008;5.0553,-1.2344,.0125;.2529,-2.5374,-.0019;-2.3026,-2.5729,-.001;-4.4554,-1.3602,.0005;-.0721,1.4489,.0003; 2.3485366 0.4673946 0.3898158 14 -553.676206728 PT6721.300S 2020-01-31T17:42:27.000 -14.67660 -10.59404 -10.57001 -10.56758 -10.56489 -10.56437 -10.56063 -10.54722 -10.54488 -10.53883 -10.53655 -10.52970 -10.52329 -10.50307 -1.31034 -1.28743 -1.18726 -1.16563 -1.12809 -1.08158 -1.05479 -1.00176 -0.96058 -0.93563 -0.90991 -0.87770 -0.86680 -0.85131 -0.82252 -0.79663 -0.78199 -0.77681 -0.76942 -0.75759 -0.74914 -0.73521 -0.73512 -0.69227 -0.68439 -0.67396 -0.64915 -0.63564 -0.60291 -0.60141 -0.57791 -0.49890 -0.41076 -0.36788 -0.32271 -0.31285 -0.28726 -0.25895 -0.24590 -0.23079 -0.22348 -0.22145 -0.21084 -0.19655 -0.19453 -0.19031 -0.18848 -0.18114 -0.17760 -0.17692 -0.17168 -0.16523 -0.15742 -0.14785 -0.14282 -0.13857 -0.13327 -0.12530 -0.12205 -0.11820 -0.10952 -0.10708 -0.09783 -0.09772 -0.09636 -0.09456 -0.09146 -0.08670 -0.08127 -0.07982 -0.07439 -0.06910 -0.06827 -0.06585 -0.06066 -0.05799 -0.05213 -0.04845 -0.04823 -0.04240 -0.03811 -0.03610 -0.03595 -0.02363 -0.02243 -0.01969 -0.01577 -0.01199 -0.00826 -0.00267 0.00284 0.00888 0.01179 0.01280 0.01366 0.02535 0.02796 0.02841 0.03319 0.03514 0.04451 0.05240 0.05809 0.06439 0.06661 0.06870 0.07448 0.07997 0.08621 0.09076 0.09833 0.10309 0.10339 0.10577 0.11349 0.11683 0.12574 0.13091 0.13166 0.13724 0.13995 0.15143 0.15728 0.16023 0.16537 0.17269 0.17298 0.17602 0.17874 0.18182 0.18398 0.18905 0.19528 0.20918 0.21373 0.21838 0.22500 0.23141 0.23207 0.23685 0.24412 0.24655 0.25221 0.25325 0.26246 0.26621 0.27391 0.28317 0.29181 0.30098 0.30533 0.30694 0.31333 0.31747 0.32633 0.32862 0.33249 0.34237 0.34450 0.35009 0.35317 0.35848 0.36039 0.36714 0.37117 0.37549 0.38405 0.38862 0.39184 0.39690 0.40327 0.40682 0.41459 0.41525 0.41928 0.43065 0.43136 0.43407 0.44299 0.44813 0.45178 0.45899 0.46545 0.46654 0.47654 0.48116 0.48642 0.49247 0.49972 0.50816 0.50946 0.51345 0.52243 0.52435 0.53940 0.54775 0.54906 0.56760 0.56947 0.57513 0.57714 0.58404 0.58458 0.59830 0.61357 0.61898 0.62915 0.63384 0.63910 0.65054 0.66497 0.67530 0.67696 0.67988 0.69313 0.69746 0.70464 0.71652 0.71999 0.73716 0.73989 0.76443 0.77503 0.77973 0.78479 0.80532 0.80626 0.81530 0.82618 0.83903 0.84705 0.85828 0.86115 0.86402 0.89276 0.89837 0.91910 0.93116 0.93136 0.94569 0.97163 0.97709 0.98341 0.99097 0.99915 1.00075 1.01003 1.01510 1.01794 1.03922 1.04904 1.06126 1.07268 1.07668 1.08084 1.10232 1.10798 1.11657 1.12868 1.13715 1.14182 1.14890 1.15369 1.16279 1.17085 1.17405 1.18161 1.18562 1.19179 1.20590 1.20973 1.22547 1.22634 1.23428 1.24916 1.25002 1.26596 1.27381 1.27689 1.28739 1.28990 1.31564 1.32238 1.32389 1.34212 1.36014 1.37010 1.39130 1.40321 1.41985 1.43895 1.44360 1.45548 1.46075 1.48370 1.48951 1.51155 1.52523 1.53438 1.54014 1.54291 1.54757 1.56021 1.59659 1.59842 1.60839 1.63123 1.63640 1.64515 1.65353 1.67082 1.68257 1.69314 1.69621 1.71163 1.71424 1.71817 1.73716 1.74850 1.76678 1.79677 1.81036 1.82262 1.83370 1.84456 1.86556 1.87718 1.88798 1.90993 1.91912 1.95835 1.96282 1.98088 2.00917 2.01434 2.01778 2.02658 2.04959 2.05343 2.06629 2.07496 2.10305 2.11085 2.15220 2.18008 2.19825 2.20828 2.21385 2.24022 2.25613 2.28626 2.29538 2.29781 2.31946 2.32100 2.33730 2.35706 2.36215 2.37613 2.38631 2.39067 2.42008 2.42772 2.43311 2.44432 2.45405 2.45887 2.46548 2.48386 2.48457 2.49425 2.50410 2.52020 2.52203 2.52462 2.53478 2.56108 2.56951 2.57857 2.59653 2.59992 2.60727 2.61684 2.62168 2.62229 2.64061 2.64567 2.65191 2.66890 2.67814 2.69103 2.69176 2.70253 2.71189 2.73307 2.74454 2.75255 2.75511 2.76662 2.76903 2.77988 2.78188 2.79939 2.81035 2.81830 2.82596 2.85031 2.85722 2.86154 2.87152 2.88366 2.89375 2.92264 2.93557 2.95808 2.96449 2.97306 2.97689 2.98340 3.02248 3.03501 3.03559 3.05402 3.06188 3.07319 3.07450 3.09630 3.10135 3.12066 3.12832 3.13792 3.14028 3.14138 3.15758 3.20162 3.21314 3.21700 3.23266 3.23917 3.25310 3.29473 3.30071 3.33553 3.33967 3.35238 3.39639 3.39653 3.39833 3.40517 3.40933 3.43237 3.44393 3.45907 3.48164 3.48553 3.49025 3.50819 3.52197 3.53290 3.54180 3.55515 3.57716 3.61340 3.61862 3.63154 3.64066 3.66692 3.67558 3.69353 3.70911 3.72056 3.74336 3.76255 3.77762 3.77950 3.81396 3.82383 3.86995 3.88197 3.89373 3.93369 3.93893 3.94695 3.98527 3.98820 4.00692 4.01830 4.03050 4.05933 4.06260 4.09146 4.10690 4.11310 4.12703 4.15271 4.16468 4.21138 4.22959 4.25248 4.25882 4.26909 4.29746 4.31086 4.32171 4.33184 4.37207 4.38333 4.38729 4.44849 4.45163 4.45991 4.47519 4.52035 4.52371 4.53198 4.60061 4.61117 4.63000 4.67284 4.68589 4.75017 4.81029 4.82430 4.87802 4.88375 4.89362 4.95872 4.98535 5.03843 5.11351 5.20170 5.23874 5.33176 5.40192 5.42188 5.47518 5.50015 5.59143 5.59417 5.66072 5.77684 5.96818 6.00988 6.07211 6.24192 6.43029 6.62158 6.71425 6.75707 6.76769 6.80387 6.83396 6.86304 6.86360 6.88258 6.89219 6.89573 6.90293 6.91479 6.95216 6.95418 6.98936 7.03405 7.04819 7.06811 7.08823 7.09067 7.12366 7.15373 7.15874 7.16829 7.18433 7.18800 7.19540 7.21420 7.23145 7.23649 7.26331 7.26984 7.28938 7.31154 7.31431 7.33150 7.37242 7.42031 7.43745 7.45410 7.48840 7.50643 7.53205 7.56959 7.59108 7.64779 7.67988 7.72626 7.75334 7.79509 7.82179 7.88555 7.89980 7.94521 7.95878 8.00965 8.05992 8.08445 8.08551 8.09117 8.10038 8.11101 8.11351 8.11597 8.12804 8.14039 8.16773 8.21876 8.24754 8.27723 8.28930 8.32553 8.36114 8.40864 8.46080 8.50532 8.62481 8.96320 9.07060 9.15605 9.24233 9.28540 9.32413 9.35940 9.38395 9.50933 10.04666 10.19314 10.35847 10.87873 11.12034 24.25975 24.58819 24.77771 24.81078 24.84568 25.11434 25.15045 25.33928 25.34603 25.45566 25.53981 25.60285 25.66920 35.95904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.064177 0.535318 -0.436626 0.091807 0.226984 0.144743 0.561033 -0.034289 0.815419 -0.088052 0.413229 0.285203 -0.199390 0.093627 0.114087 0.123085 0.127308 0.053084 0.076650 0.121848 -0.960892 2.00000 1.4894 -2.1704 0.0088 2.6323 30.7747 -48.3176 -75.1390 -1.0248 0.0460 -0.0111 61.6687 -17.4237 -44.2450 -1.0248 0.0460 -0.0111 45.2502 -6.1765 0.0126 -7.4651 -29.4803 0.4054 2.5099 0.8701 0.0121 -0.1324 -967.4716 -487.2426 -76.5611 -153.9038 1.7536 35.8275 0.0226 0.0532 -0.0137 -358.2256 -489.7496 -121.6485 -0.4910 0.0853 -0.6298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.b2.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-553.6762067 RMSD=6.553e-09 Dipole=-0.9250884,0.4655126,-0.0007945 Quadrupole=32.8198174,0.0748431,-32.8946606,24.4331106,0.1492078,0.0088554 PG=C01 [X(C13H7N1)] 0 1.7151813981 1.7077991675 -0.0004995864 0 1.0392786211 0.501270487 -0.0003888542 0 -0.4126718903 0.4733607732 -0.0065182843 0 -2.3444841088 -0.7503455277 -0.0124079922 0 -3.1085169926 -1.919918951 -0.0128829858 0 -4.4831532056 -1.4523939409 -0.0199335409 0 -5.6763076673 -0.8020319312 -0.0179083302 0 -4.5365282697 -0.0372922181 -0.0219677418 0 -3.184179265 0.4594467036 -0.0182469862 0 -2.6068422817 1.6964413915 -0.0185663926 0 -1.162189686 1.7391083442 -0.0127511694 0 -0.4487360421 2.923358734 -0.0125496628 0 0.9797437143 2.9056899869 -0.0065284837 0 2.7999826608 1.7355220335 0.0040344287 0 1.5550536849 -0.4550192271 0.0041283345 0 -2.7545541025 -2.9446375226 -0.0088407406 0 -6.7633700275 -0.8400886847 -0.0142491147 0 -3.1844657342 2.61710916 -0.023128843 0 -0.9628100051 3.8804637618 -0.016914341 0 1.5079471294 3.8561737435 -0.0065721716 0 -0.9775485801 -0.7183237134 -0.0060145418