Gaussian 16 GINC-BELVIS10 ZGHIDA acridine-H2+.c6.q0.m1 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 46 46 245 (6D, 7F) 6-31G(d,p) 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 170.14579999999998 0 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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2+.c6.q0.m1.gjf-176155/Gau-14419.inp" -scrdir="/temporal/zghida/acridine-H2+.c6.q0.m1.gjf-176155/" chk=acridine-H2+.c6.q0.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+.c6.q0.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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 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 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 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 8 8 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 9 17 17 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 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 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 16 6 6 7 7 17 17 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 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 8 8 9 9 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 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 179.9569 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 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.8947548172 21 1.00e+00 60 F 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. 0.00059 0.00712 0.01254 0.01460 0.01596 0.01757 0.01780 0.01880 0.02109 0.02217 0.02312 0.02405 0.02650 0.02750 0.02882 0.02972 0.03070 0.03325 0.10258 0.10371 0.10592 0.10650 0.11317 0.11559 0.11662 0.12041 0.14733 0.16537 0.17671 0.17828 0.18741 0.19382 0.19774 0.20577 0.23074 0.23946 0.28717 0.33916 0.34117 0.34303 0.35114 0.35395 0.35581 0.35872 0.35990 0.36152 0.36295 0.37286 0.40925 0.41253 0.44465 0.48193 0.49738 0.51748 0.52843 0.53329 0.55508 Angle between quadratic step and forces= 74.19 degrees. 1 2 0.00045004 0.00000025 0.00000024 0.00000010 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 2.53794 2.72769 2.05556 2.65545 2.78768 2.53086 2.70073 2.72937 2.53767 2.61084 2.05391 2.64557 2.05441 2.54554 2.71756 2.05987 2.65095 2.62283 2.05828 2.70462 2.58169 2.05333 2.05340 2.03949 2.15453 2.08917 2.23422 1.98977 2.14945 2.14396 2.08367 2.04995 2.14957 2.10289 2.05458 2.12571 2.04792 2.09997 2.13529 2.21377 2.03862 2.16956 2.07500 2.07950 2.05876 2.14493 2.09935 2.08000 2.10384 2.04627 2.07881 2.15811 2.12122 2.06051 2.10146 2.10287 2.07187 2.10845 2.06846 -0.00142 3.14017 0.00129 -3.14052 -3.14030 0.00108 0.00060 -3.14106 -3.14157 0.00035 0.00009 -3.14117 3.14145 -0.00021 -0.00030 -3.14129 3.14142 0.00043 -0.00032 -3.14150 3.14113 -0.00004 -3.14154 0.00019 0.00004 -3.14076 3.14100 0.00020 0.00099 -3.14142 -0.00160 3.14006 0.00120 -3.14084 -3.14046 0.00069 -0.00008 3.14114 -3.14124 -0.00002 0.00006 3.14131 -3.14115 0.00009 -0.00039 3.14132 3.14156 0.00008 -0.00045 3.14137 3.14103 -0.00034 0.00001 -0.00002 -0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00000 0.00004 -0.00006 -0.00000 0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00004 0.00000 -0.00004 -0.00008 0.00003 -0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00007 -0.00013 -0.00002 -0.00003 0.00003 -0.00005 -0.00009 -0.00006 0.00024 0.00000 0.00020 -0.00028 0.00001 0.00010 0.00005 -0.00006 0.00012 -0.00002 -0.00006 -0.00002 -0.00017 -0.00007 0.00024 0.00037 -0.00031 0.00015 0.00016 -0.00015 0.00012 0.00003 -0.00002 0.00031 -0.00029 0.00037 0.00002 -0.00039 -0.00064 0.00032 -0.00047 0.00014 0.00012 -0.00005 -0.00007 0.00003 -0.00004 0.00001 -0.00010 0.00012 -0.00002 0.00003 -0.00012 0.00009 -0.00004 -0.00010 0.00014 -0.00008 0.00138 0.00138 -0.00125 -0.00104 -0.00125 -0.00105 -0.00058 -0.00052 -0.00002 -0.00034 -0.00009 -0.00041 0.00014 0.00021 0.00029 -0.00030 0.00017 -0.00042 0.00032 -0.00009 0.00045 0.00004 -0.00005 -0.00019 -0.00004 -0.00081 0.00058 -0.00020 -0.00096 -0.00017 0.00155 0.00149 -0.00116 -0.00073 -0.00110 -0.00067 0.00008 0.00044 -0.00034 0.00002 -0.00006 0.00028 -0.00042 -0.00009 0.00038 0.00026 0.00004 -0.00008 0.00043 0.00022 0.00055 0.00034 -0.00004 -0.00002 -0.00002 0.00007 -0.00013 -0.00002 -0.00003 0.00003 -0.00005 -0.00009 -0.00006 0.00024 0.00000 0.00020 -0.00028 0.00001 0.00010 0.00005 -0.00006 0.00012 -0.00002 -0.00006 -0.00002 -0.00017 -0.00007 0.00024 0.00037 -0.00031 0.00015 0.00016 -0.00015 0.00012 0.00003 -0.00002 0.00031 -0.00029 0.00037 0.00002 -0.00039 -0.00064 0.00032 -0.00047 0.00014 0.00012 -0.00005 -0.00007 0.00003 -0.00004 0.00001 -0.00010 0.00012 -0.00002 0.00003 -0.00012 0.00009 -0.00004 -0.00010 0.00014 -0.00008 0.00138 0.00138 -0.00125 -0.00104 -0.00125 -0.00105 -0.00058 -0.00052 -0.00002 -0.00034 -0.00009 -0.00041 0.00014 0.00021 0.00029 -0.00030 0.00017 -0.00042 0.00032 -0.00009 0.00045 0.00004 -0.00005 -0.00019 -0.00004 -0.00081 0.00058 -0.00020 -0.00096 -0.00017 0.00155 0.00149 -0.00116 -0.00073 -0.00110 -0.00067 0.00008 0.00044 -0.00034 0.00002 -0.00006 0.00028 -0.00042 -0.00009 0.00038 0.00026 0.00004 -0.00008 0.00043 0.00022 0.00055 0.00034 2.53790 2.72767 2.05554 2.65552 2.78755 2.53084 2.70071 2.72940 2.53762 2.61075 2.05384 2.64581 2.05441 2.54575 2.71728 2.05987 2.65105 2.62288 2.05822 2.70474 2.58167 2.05327 2.05338 2.03932 2.15446 2.08940 2.23458 1.98946 2.14960 2.14412 2.08351 2.05007 2.14960 2.10287 2.05489 2.12542 2.04829 2.09999 2.13491 2.21313 2.03894 2.16910 2.07515 2.07962 2.05871 2.14486 2.09938 2.07995 2.10385 2.04617 2.07893 2.15809 2.12125 2.06039 2.10155 2.10283 2.07176 2.10859 2.06839 -0.00004 3.14155 0.00004 -3.14156 -3.14155 0.00003 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00000 -0.00001 -3.14158 3.14159 0.00001 -0.00001 -3.14159 3.14158 -0.00000 -3.14159 0.00000 -0.00000 -3.14157 3.14158 0.00000 0.00003 -3.14158 -0.00005 3.14155 0.00003 -3.14157 -3.14156 0.00002 -0.00000 3.14158 -3.14158 -0.00000 0.00000 3.14158 -3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.002608 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.319115e-07 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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 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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:1.6567,1.6393,-.0012;.8992,.5304,-.0017;-.5031,.4404,-.0066;-2.5049,-.7028,-.0109;-3.1852,-1.9597,-.0101;-4.5658,-2.0095,-.0147;-5.2531,-.7899,-.02;-4.7105,.443,-.0222;-3.2744,.5195,-.0168;-2.5762,1.7362,-.0175;-1.1883,1.7467,-.0125;-.4043,2.9441,-.0131;.9612,2.9041,-.008;2.7444,1.6224,.0041;-2.5796,-2.8623,-.0053;-5.0805,-2.9671,-.0133;-5.287,1.3681,-.0278;-3.1368,2.67,-.0223;-.9266,3.897,-.0177;1.5448,3.8207,-.0088;-1.1623,-.7255,-.0061; Gaussian 16 30-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:1.6567,1.6393,-.0012;.8992,.5304,-.0017;-.5031,.4404,-.0066;-2.5049,-.7028,-.0109;-3.1852,-1.9597,-.0101;-4.5658,-2.0095,-.0147;-5.2531,-.7899,-.02;-4.7105,.443,-.0222;-3.2744,.5195,-.0168;-2.5762,1.7362,-.0175;-1.1883,1.7467,-.0125;-.4043,2.9441,-.0131;.9612,2.9041,-.008;2.7444,1.6224,.0041;-2.5796,-2.8623,-.0053;-5.0805,-2.9671,-.0133;-5.287,1.3681,-.0278;-3.1368,2.67,-.0223;-.9266,3.897,-.0177;1.5448,3.8207,-.0088;-1.1623,-.7255,-.0061; chk=acridine-H2+.c6.q0.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+.c6.q0.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2+.c6.q0.m1.chk" Charge = 0 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 46 743.9787682752 21 21 21 1.00e+00 60 F 0.000000 1.343018 0.000000 2.470354 1.405204 0.000000 4.775493 3.620607 2.305227 0.000000 6.033010 4.783548 3.599113 1.429166 0.000000 7.213524 6.026411 4.744216 2.440255 1.381596 0.000000 7.324484 6.292410 4.906758 2.749601 2.375965 1.399976 0.000000 6.478656 5.610351 4.207353 2.485426 2.846014 2.456799 1.347043 0.000000 5.056771 4.173647 2.772443 1.444323 2.480784 2.839619 2.372691 1.438071 0.000000 4.234128 3.678682 2.444792 2.440038 3.745730 4.241321 3.680601 2.495440 1.402821 0.000000 2.847147 2.416069 1.475177 2.780946 4.210108 5.051428 4.791352 3.755672 2.420329 1.387940 0.000000 2.439415 2.743258 2.505714 4.208633 5.637423 6.469671 6.119943 4.979789 3.757187 2.485210 1.431223 0.000000 1.443429 2.374561 2.866084 5.002421 6.391350 7.395431 7.229400 6.182663 4.860817 3.725298 2.441360 1.366170 0.000000 1.087756 2.144112 3.455937 5.741240 6.927533 8.162726 8.353423 7.547580 6.119049 5.321860 3.934709 3.414917 2.196034 0.000000 6.181498 4.859198 3.901155 2.160752 1.086880 2.161583 3.382728 3.932642 3.452377 4.598459 4.814400 6.200472 6.766723 6.961073 0.000000 8.161490 6.927406 5.706416 3.429375 2.146432 1.087145 2.184103 3.430172 3.926591 5.328456 6.113041 7.537190 8.424600 9.071496 2.503096 0.000000 6.949139 6.242725 4.873067 3.468258 3.936021 3.453731 2.158209 1.090035 2.184222 2.735704 4.116179 5.130785 6.434344 8.035491 5.022577 4.340128 0.000000 4.903178 4.568130 3.450790 3.431532 4.630011 4.892883 4.055832 2.726892 2.154980 1.089196 2.156184 2.746209 4.104761 5.973828 5.560305 5.962842 2.513684 0.000000 3.430851 3.829816 3.482449 4.863034 6.277090 6.937633 6.378532 5.123239 4.113391 2.718519 2.166106 1.086573 2.132988 4.318562 6.958423 8.023138 5.040749 2.527961 0.000000 2.184277 3.353098 3.952326 6.071469 7.469001 8.445815 8.214009 7.108973 5.841534 4.618268 3.430972 2.137203 1.086612 2.504359 7.853211 9.485223 7.258796 4.820993 2.472575 0.000000 3.679563 2.413859 1.339272 1.342876 2.369690 3.637744 4.091413 3.735684 2.451782 2.838881 2.472362 3.747064 4.205141 4.557878 2.564107 4.514143 4.625704 3.927931 4.628460 5.291143 0.000000 C13H7N 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:3.5561,-.9009,.0006;2.325,-1.4375,-.0002;1.0893,-.7684,-.0001;-1.2139,-.6727,-.0001;-2.4582,-1.3758,-.0003;-3.6541,-.6841,.0001;-3.588,.7144,.0007;-2.473,1.4702,-.0002;-1.216,.7717,.0001;.0221,1.4312,.0002;1.2033,.7024,.0001;2.5038,1.2999,-.0002;3.6393,.5402,-.0002;4.4684,-1.4933,.0018;-2.425,-2.4621,-.0002;-4.5991,-1.2216,.0007;-2.4698,2.5603,-.0011;.0436,2.5202,0;2.5679,2.3846,-.0003;4.6208,1.0064,-.0006;-.0887,-1.4055,-.0004; 2.2363886 0.4766282 0.3928932 23 -554.294712600 PT20244S 2020-01-30T18:40:47.000 -14.32595 -10.24105 -10.23008 -10.21707 -10.21440 -10.21244 -10.21146 -10.20829 -10.20554 -10.20516 -10.20495 -10.20065 -10.19950 -10.19804 -0.96502 -0.87743 -0.86426 -0.82230 -0.77417 -0.76558 -0.73977 -0.67835 -0.64673 -0.62129 -0.60008 -0.56055 -0.55322 -0.51367 -0.49348 -0.47607 -0.46345 -0.45086 -0.44119 -0.44076 -0.43067 -0.41278 -0.39780 -0.38888 -0.37738 -0.34858 -0.33100 -0.28299 -0.27973 -0.26710 -0.23256 -0.19293 -0.17394 -0.09791 -0.04605 -0.02230 -0.01244 -0.00406 -0.00167 0.00351 0.01626 0.02402 0.03344 0.03353 0.03890 0.04669 0.05044 0.06191 0.06384 0.07206 0.07473 0.07990 0.09143 0.09154 0.09324 0.09889 0.10129 0.10934 0.11048 0.11196 0.11364 0.11557 0.12474 0.12654 0.12998 0.13223 0.13309 0.14032 0.14105 0.14249 0.15489 0.16268 0.16482 0.16991 0.17863 0.18266 0.18316 0.18575 0.18605 0.19979 0.20204 0.20598 0.20798 0.21636 0.21837 0.22325 0.22570 0.23148 0.24098 0.24554 0.25059 0.25172 0.25492 0.25525 0.26069 0.27073 0.27230 0.27814 0.28118 0.28623 0.28933 0.29046 0.29419 0.29874 0.29922 0.31084 0.31153 0.31250 0.31746 0.32799 0.33000 0.33271 0.34564 0.36231 0.36723 0.36814 0.37444 0.38112 0.38635 0.39260 0.40004 0.40781 0.41009 0.42488 0.42872 0.43073 0.43485 0.43841 0.44875 0.45017 0.45555 0.46601 0.47011 0.47619 0.47630 0.48155 0.50434 0.50583 0.51651 0.51727 0.52283 0.52473 0.52482 0.52827 0.53347 0.53374 0.54226 0.54713 0.55194 0.55311 0.55905 0.57085 0.57827 0.57923 0.59167 0.59568 0.60380 0.60536 0.61148 0.61566 0.61670 0.62365 0.63344 0.63803 0.64019 0.64153 0.65219 0.65607 0.65996 0.66460 0.66635 0.66676 0.67275 0.68189 0.69264 0.70413 0.71304 0.71567 0.72043 0.72415 0.73579 0.73709 0.74225 0.74399 0.74658 0.75372 0.75575 0.76391 0.77844 0.78149 0.78816 0.79971 0.80519 0.80845 0.81309 0.82283 0.83081 0.83352 0.83548 0.86095 0.86294 0.86965 0.87567 0.88015 0.89395 0.90375 0.90501 0.92135 0.92641 0.93566 0.93993 0.94179 0.94522 0.95528 0.96096 0.97392 0.98064 0.99895 0.99961 1.00365 1.01455 1.02677 1.04397 1.05939 1.08112 1.08674 1.09909 1.10998 1.12137 1.12801 1.12861 1.15342 1.15746 1.17156 1.19194 1.19891 1.19947 1.21211 1.23295 1.24183 1.24829 1.24868 1.27507 1.28212 1.29121 1.29497 1.30157 1.31109 1.31226 1.32449 1.33712 1.34137 1.36533 1.36821 1.37896 1.40096 1.40579 1.40651 1.41044 1.41911 1.42429 1.43172 1.43329 1.44320 1.44993 1.46275 1.46827 1.47566 1.49041 1.50152 1.50554 1.50815 1.52294 1.52945 1.53328 1.55050 1.55883 1.57226 1.59283 1.59622 1.59793 1.60894 1.62667 1.65569 1.66350 1.66938 1.67397 1.69076 1.70539 1.70590 1.73224 1.73654 1.73866 1.74563 1.77480 1.77654 1.80416 1.80870 1.82348 1.84012 1.84914 1.88387 1.89056 1.90685 1.91873 1.92650 1.93268 1.94876 1.97382 1.98395 1.98414 1.99509 1.99649 2.00955 2.02910 2.03057 2.03905 2.04527 2.05610 2.06172 2.08350 2.08830 2.08854 2.10719 2.13666 2.15360 2.19053 2.20334 2.22996 2.25433 2.25838 2.28157 2.29398 2.31152 2.32872 2.35201 2.35302 2.36429 2.37768 2.38388 2.39854 2.41325 2.45634 2.46510 2.50541 2.51186 2.53940 2.54247 2.54925 2.56287 2.59102 2.61374 2.61647 2.62783 2.65454 2.65613 2.66251 2.67543 2.68491 2.70170 2.70706 2.70899 2.72166 2.73694 2.74318 2.76915 2.77192 2.78071 2.78444 2.78929 2.79344 2.80154 2.82454 2.83205 2.83299 2.84438 2.86029 2.86104 2.87003 2.88672 2.88708 2.90640 2.91183 2.93247 2.93897 2.94631 2.95051 2.96054 2.97311 2.97826 2.98361 3.00801 3.01239 3.03216 3.03896 3.04091 3.05077 3.05401 3.07054 3.08616 3.08924 3.09638 3.10525 3.12079 3.12516 3.13475 3.14891 3.15390 3.18291 3.19557 3.21274 3.21839 3.22481 3.24091 3.25158 3.26666 3.27193 3.28253 3.30017 3.31749 3.32708 3.34297 3.35445 3.35842 3.37244 3.37290 3.37728 3.39836 3.41138 3.42735 3.44845 3.46652 3.48759 3.49451 3.50029 3.52380 3.53436 3.55887 3.56984 3.57083 3.59918 3.63750 3.65326 3.66088 3.66986 3.68492 3.69892 3.70482 3.71801 3.72954 3.75831 3.76849 3.77002 3.78917 3.79735 3.81407 3.81494 3.82297 3.84886 3.85404 3.86034 3.88553 3.88843 3.91143 3.94038 3.96215 3.98785 3.99351 3.99903 4.01442 4.02071 4.04840 4.06396 4.11061 4.11876 4.16032 4.19119 4.19909 4.19968 4.23832 4.24779 4.28803 4.31045 4.31171 4.32443 4.35361 4.35703 4.36117 4.37883 4.39464 4.40767 4.42820 4.44747 4.45979 4.46149 4.46248 4.46595 4.51944 4.52148 4.54168 4.55328 4.55865 4.56300 4.59351 4.61503 4.65343 4.68859 4.71933 4.72571 4.73470 4.76835 4.77961 4.78760 4.79241 4.80904 4.82819 4.84654 4.89462 4.92275 4.92980 4.94818 4.96804 4.99377 5.00808 5.02841 5.09476 5.15426 5.21410 5.28438 5.29605 5.40952 5.48659 5.60522 5.66137 5.69281 5.77513 5.77799 5.80656 5.88991 5.95678 5.98020 6.08676 6.34986 6.35560 6.43456 6.53859 6.81091 7.07876 7.08893 7.10021 7.12171 7.16005 7.18719 7.19786 7.20557 7.21459 7.21969 7.23178 7.23453 7.24230 7.27067 7.29581 7.32623 7.34919 7.35400 7.37052 7.39009 7.42853 7.43478 7.45507 7.47726 7.48299 7.49636 7.51281 7.51678 7.53417 7.56757 7.58809 7.59871 7.60863 7.62710 7.63983 7.65922 7.70504 7.75132 7.78215 7.82604 7.83329 7.86061 7.86745 7.88573 7.91137 7.96860 7.97899 8.02913 8.07178 8.09206 8.12469 8.14511 8.17877 8.22551 8.24094 8.28022 8.34079 8.37418 8.37580 8.38850 8.39013 8.39431 8.40125 8.40889 8.43603 8.43706 8.44015 8.46756 8.48486 8.51193 8.58233 8.61278 8.65868 8.70723 8.74447 8.81264 8.95146 9.29511 9.31509 9.46280 9.52046 9.59981 9.64300 9.67340 9.73974 9.75044 10.38736 10.51383 10.70909 11.21643 11.46784 24.72474 24.87068 25.06620 25.17309 25.27211 25.30729 25.50369 25.57735 25.81814 25.84949 25.91256 26.03806 26.05042 36.31502 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 -0.438938 0.869528 -0.303403 -0.535074 0.454889 -0.150830 0.250201 -0.234147 0.398232 0.364358 0.518439 -0.098196 -0.360561 0.059348 0.060781 0.056846 0.027084 0.022990 0.026797 0.059808 -1.048153 -0.00000 1.5485 2.1999 0.0000 2.6902 -71.3392 -77.8667 -85.1201 6.3918 0.0120 -0.0112 6.7694 0.2420 -7.0114 6.3918 0.0120 -0.0112 63.0586 24.0174 -0.0023 -3.8196 -23.3110 -0.0043 0.7712 -1.0606 0.0005 0.0003 -2811.9057 -712.1281 -99.8706 115.1104 0.1968 39.8725 -0.0552 0.0205 -0.0127 -589.8859 -575.9060 -151.8191 -0.1476 0.0582 4.9567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2+.c6.q0.m1 0 1 Version=EM64L-G16RevB.01 State=1-A HF=-554.2947126 RMSD=3.053e-09 Dipole=0.0559889,1.0569398,-0.0026815 Quadrupole=-0.6173962,5.8300439,-5.2126477,4.2520013,0.0172875,-0.0169075 PG=C01 [X(C13H7N1)] 0 1.6567491947 1.6393237295 -0.0011643272 0 0.8991708513 0.5303722538 -0.001705425 0 -0.503138634 0.4403645101 -0.0065936821 0 -2.5049416481 -0.7028050845 -0.0108581521 0 -3.1851563939 -1.959715272 -0.0101175855 0 -4.5658474249 -2.009516891 -0.0146558623 0 -5.2531487334 -0.7898773442 -0.0199644859 0 -4.7104620332 0.4430101074 -0.0222221509 0 -3.2744347983 0.519452657 -0.0167847946 0 -2.5762392779 1.7361818504 -0.0174748064 0 -1.1883483414 1.7467336487 -0.0124623325 0 -0.4043438635 2.9441212856 -0.0131280093 0 0.9612302101 2.9041138695 -0.008005252 0 2.7443603893 1.6223705803 0.004086441 0 -2.5795987521 -2.8622594095 -0.0053136663 0 -5.0804837234 -2.9671344239 -0.0132983068 0 -5.2870421453 1.368050922 -0.0277636086 0 -3.136825103 2.6700275721 -0.0223381904 0 -0.9265737705 3.8969569739 -0.017745563 0 1.5448092774 3.8207169769 -0.008784163 0 -1.16226593 -0.7254829422 -0.006070077