Gaussian 16 GINC-BATRES ZGHIDA acridine-H2.d3.q3.m4 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 43 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 3 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.d3.q3.m4.gjf-175893/Gau-22972.inp" -scrdir="/temporal/zghida/acridine-H2.d3.q3.m4.gjf-175893/" chk=acridine-H2.d3.q3.m4.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.d3.q3.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 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 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 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 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 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 120.9594 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 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 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 20 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 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 2 2 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 1 -0.1018 -179.9786 179.9569 0.0801 0.078 -179.9793 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 -179.854 179.9717 -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 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 441 245 738.8638012919 21 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01689 0.01696 0.01740 0.01789 0.01847 0.01900 0.01929 0.01986 0.02021 0.02043 0.02080 0.02100 0.02130 0.02207 0.02216 0.02329 0.02361 0.06015 0.07677 0.12314 0.15917 0.16001 0.16018 0.16019 0.16079 0.16514 0.18615 0.22588 0.22922 0.23291 0.23556 0.24656 0.24938 0.27799 0.29288 0.33597 0.33631 0.33633 0.33668 0.33684 0.33686 0.33787 0.37140 0.38182 0.39313 0.40546 0.41419 0.42067 0.44069 0.44564 0.46898 0.47818 0.49479 0.51763 0.52740 0.64531 -2.81573132e-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 2.64397 2.69315 2.06340 2.70897 2.05873 2.79834 2.54957 2.73638 2.99890 2.45383 2.60525 2.05871 2.76085 2.06524 2.53019 2.07102 2.50469 2.66609 2.64887 2.05901 2.67982 2.65919 2.06295 2.03514 2.13306 2.11499 2.08511 2.11991 2.07816 2.12769 2.05134 2.10416 2.09162 2.15518 2.03639 2.11999 2.04809 2.11510 2.12301 2.13195 2.02822 1.88855 2.15385 2.24079 2.54670 1.79650 2.07037 2.41631 2.08601 2.07634 2.12084 2.07676 2.06473 2.14169 2.02882 2.14203 2.11233 2.22487 2.19268 -0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 -0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00001 -3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00002 -3.14158 -3.14158 0.00001 -0.00004 3.14156 0.00003 -3.14157 -0.00000 3.14158 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00007 -0.00003 -0.00000 0.00002 0.00000 -0.00009 0.00005 0.00007 -0.00008 -0.00005 -0.00007 0.00000 0.00004 0.00000 -0.00001 -0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00016 0.00012 -0.00074 0.00027 0.00003 -0.00000 0.00022 0.00002 -0.00016 -0.00002 0.00009 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00004 0.00007 0.00000 -0.00007 -0.00005 -0.00005 0.00010 0.00002 -0.00045 0.00043 -0.00009 0.00008 0.00001 0.00012 0.00008 -0.00019 -0.00033 -0.00009 0.00042 0.00017 0.00011 -0.00000 -0.00011 -0.00005 0.00002 0.00003 0.00002 -0.00003 0.00001 0.00008 0.00001 -0.00010 -0.00010 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00014 -0.00003 -0.00001 0.00010 0.00000 -0.00027 0.00006 0.00019 -0.00021 -0.00018 -0.00013 0.00000 -0.00009 -0.00000 0.00008 0.00001 0.00021 0.00009 -0.00007 -0.00001 -0.00003 0.00009 -0.00000 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00005 -0.00008 0.00003 -0.00010 0.00006 0.00004 0.00008 -0.00012 0.00004 -0.00001 0.00009 -0.00008 0.00012 -0.00015 0.00002 -0.00028 0.00018 0.00000 -0.00018 -0.00006 0.00005 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 -0.00005 0.00000 0.00009 0.00001 -0.00025 0.00022 0.00031 -0.00094 0.00009 -0.00010 0.00000 0.00013 0.00002 -0.00008 -0.00001 0.00030 0.00009 -0.00009 0.00001 0.00002 0.00012 0.00001 0.00000 0.00004 -0.00004 0.00008 0.00003 -0.00011 0.00000 -0.00013 0.00012 -0.00008 -0.00039 0.00047 -0.00001 -0.00004 0.00004 0.00010 0.00017 -0.00028 -0.00021 -0.00024 0.00045 -0.00010 0.00029 0.00000 -0.00030 -0.00011 0.00008 0.00003 0.00005 -0.00006 0.00001 0.00010 -0.00002 -0.00008 -0.00012 -0.00053 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 2.64380 2.69309 2.06340 2.70906 2.05874 2.79809 2.54978 2.73669 2.99796 2.45392 2.60515 2.05871 2.76098 2.06525 2.53011 2.07101 2.50499 2.66619 2.64878 2.05901 2.67984 2.65931 2.06296 2.03515 2.13309 2.11495 2.08519 2.11994 2.07805 2.12769 2.05121 2.10428 2.09154 2.15479 2.03686 2.11999 2.04805 2.11515 2.12311 2.13213 2.02795 1.88834 2.15361 2.24123 2.54659 1.79679 2.07037 2.41602 2.08590 2.07642 2.12087 2.07681 2.06468 2.14170 2.02892 2.14201 2.11225 2.22475 2.19215 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00001 -3.14159 3.14159 -0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14158 3.14159 0.00001 -0.00001 3.14158 0.00001 -3.14159 -0.00000 3.14159 -3.14159 0.00001 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000023 0.000631 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.370458e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3991 1.4252 1.0919 1.4335 1.0894 1.4808 1.3492 1.448 1.587 1.2985 1.3786 1.0894 1.461 1.0929 1.3389 1.0959 1.3254 1.4108 1.4017 1.0896 1.4181 1.4072 1.0917 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 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 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 4 116.6051 122.2151 121.1797 119.4681 121.462 119.0699 121.9074 117.5331 120.5595 119.8411 123.4826 116.6764 121.4667 117.3468 121.1865 121.6395 122.152 116.2085 108.2059 123.4065 128.3875 145.915 102.9318 118.6236 138.4446 119.5197 118.9654 121.5149 118.9897 118.3006 122.7097 116.2431 122.7294 121.0275 127.4757 125.6312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 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 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 2 2 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 -0.0002 179.9996 179.9998 -0.0004 0.0003 -179.9997 -0.0002 179.9999 180.0001 0.0001 -179.9996 0.0004 0.0003 -179.9996 179.9995 -0.0004 -0.0008 -180.0009 179.9995 -0.0005 0.0003 180.0005 180.0 0.0002 -180.0002 0.0002 0.0 180.0004 180.0001 0.0005 0.0011 -179.9993 180.0007 0.0003 -0.0024 179.9981 0.0016 -179.9987 -0.0003 179.9995 -180.0 -0.0002 0.0 -180.0 180.0003 0.0002 -0.0003 -180.0003 179.9998 -0.0003 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.99 -0.609 1.6 6 C 13 0.1193 0.9929 -0.0 0.9929 -0.1193 -0.0 0.0 -0.0 1.0 -0.1298 -0.1203 0.25 -17.412 -16.138 33.55 -6.213 -5.759 11.972 -5.808 -5.383 11.191 7 C 13 -0.0953 0.9955 0.0 0.9955 0.0953 -0.0 0.0 -0.0 1.0 -0.0566 -0.023 0.0796 -7.591 -3.09 10.682 -2.709 -1.103 3.812 -2.532 -1.031 3.563 8 C 13 -0.3473 0.9378 0.0 0.9378 0.3473 0.0 0.0 -0.0 1.0 -0.0472 -0.0345 0.0817 -6.33 -4.628 10.958 -2.259 -1.651 3.91 -2.112 -1.544 3.655 9 C 13 0.3968 0.9179 -0.0 0.9179 -0.3968 -0.0 0.0 0.0 1.0 -0.0833 -0.0646 0.148 -11.184 -8.674 19.858 -3.991 -3.095 7.086 -3.731 -2.893 6.624 10 C 13 -0.2977 0.9547 0.0 0.0 -0.0 1.0 0.9547 0.2977 0.0 -0.0405 -0.0176 0.0581 -5.431 -2.364 7.794 -1.938 -0.843 2.781 -1.811 -0.788 2.6 11 C 13 0.4703 0.8825 -0.0 0.8825 -0.4703 0.0 -0.0 0.0 1.0 -0.1833 -0.0686 0.2519 -24.602 -9.199 33.801 -8.779 -3.282 12.061 -8.206 -3.068 11.275 12 C 13 -0.4335 0.9012 -0.0 -0.0 0.0 1.0 0.9012 0.4335 -0.0 -0.7545 -0.0556 0.8102 -101.249 -7.466 108.715 -36.128 -2.664 38.792 -33.773 -2.49 36.263 13 C 13 0.7819 0.6234 -0.0 0.0 0.0 1.0 -0.6234 0.7819 -0.0 -0.0223 -0.021 0.0433 -11.917 -11.206 23.123 -4.252 -3.999 8.251 -3.975 -3.738 7.713 14 H 1 -0.0 0.0 1.0 0.9913 -0.1314 0.0 0.1314 0.9913 -0.0 -0.0139 -0.0131 0.027 -7.427 -6.972 14.399 -2.65 -2.488 5.138 -2.477 -2.326 4.803 15 H 1 0.9949 -0.1011 0.0 -0.0 -0.0 1.0 0.1011 0.9949 0.0 -0.0105 -0.0062 0.0167 -5.621 -3.296 8.917 -2.006 -1.176 3.182 -1.875 -1.099 2.974 16 H 1 0.0 -0.0 1.0 -0.4194 0.9078 0.0 0.9078 0.4194 -0.0 -0.005 -0.0038 0.0089 -2.687 -2.048 4.735 -0.959 -0.731 1.69 -0.896 -0.683 1.579 17 H 1 0.4434 0.8963 -0.0 0.0 -0.0 1.0 0.8963 -0.4434 -0.0 -0.0163 -0.0048 0.0211 -8.695 -2.581 11.275 -3.102 -0.921 4.023 -2.9 -0.861 3.761 18 H 1 -0.0 0.0 1.0 0.9882 0.1534 0.0 -0.1534 0.9882 -0.0 -0.0088 -0.0054 0.0142 -4.682 -2.9 7.582 -1.671 -1.035 2.706 -1.562 -0.967 2.529 19 H 1 0.9731 0.2304 -0.0 0.0 0.0 1.0 -0.2304 0.9731 -0.0 -0.0263 -0.0211 0.0474 -14.02 -11.282 25.303 -5.003 -4.026 9.029 -4.677 -3.763 8.44 20 H 1 -2.0022 2.0828 0.0000 2.8891 68.7394 -31.8927 -72.7699 -4.0549 -0.0001 0.0000 80.7138 -19.9183 -60.7955 -4.0549 -0.0001 0.0000 -81.5535 11.0582 0.0000 4.8780 -15.8205 0.0015 1.6094 -0.9308 -0.0002 -0.0009 -483.4433 -418.6565 -69.1994 -151.5382 -0.0034 19.3762 -0.0000 -0.0001 0.0000 -254.4570 -471.4764 -121.8185 0.0011 0.0001 -0.6275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -552.8453235 3.763453 0. 3.750077 8.94E-9 5.324E-5 42.6027132,2.5963437,-45.1990569,31.7551255,0.2258266,-0.0310938 C01 [X(C13H7N1)] -1.0982774 0.29284 -0.0049567 -0.000055564 -0.000050635 0.000000038 0.000058686 0.000067314 -0.000000363 -0.000055701 0.000141212 -0.000000453 0.000090306 0.000196696 -0.000000956 -0.000124007 -0.000053604 -0.000000383 0.000115197 -0.000040464 0.000000981 -0.000031041 0.000078332 -0.000001220 -0.000060187 0.000001427 0.000000839 0.000056676 -0.000126728 0.000000477 0.000033888 0.000022339 -0.000000404 -0.000002349 -0.000078936 0.000000285 -0.000042606 -0.000020953 -0.000000227 0.000072014 -0.000005147 0.000000415 -0.000000620 0.000005237 -0.000000119 -0.000004848 -0.000005299 0.000000164 0.000007783 0.000003011 0.000000376 -0.000022398 0.000010021 -0.000000227 0.000005063 -0.000036398 0.000000094 -0.000000126 0.000002929 0.000000254 0.000001920 0.000002190 0.000000081 -0.000042086 -0.000112545 0.000000348 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:1.7022,1.6103,-.0017;.9391,.4376,-.0008;-.4916,.5272,-.0064;-2.4833,-.73,-.0099;-3.1846,-1.9969,-.0085;-4.562,-2.057,-.0134;-5.3818,-.8478,-.0202;-4.5639,.2123,-.0205;-3.3052,.6275,-.0171;-2.5958,1.847,-.0183;-1.1942,1.8308,-.0131;-.414,3.015,-.0139;.9823,2.8403,-.0082;2.794,1.5944,.0024;1.4079,-.5458,.0039;-2.5804,-2.9034,-.0035;-5.1027,-3.0067,-.0125;-6.4777,-.8617,-.0242;-3.1545,2.7825,-.0233;-.8562,4.0131,-.0186;-1.1889,-.6278,-.0054; Gaussian 16 GINC-BATRES ZGHIDA acridine-H2.d3.q3.m4 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7022,1.6103,-.0017;.9391,.4376,-.0008;-.4916,.5272,-.0064;-2.4833,-.73,-.0099;-3.1846,-1.9969,-.0085;-4.562,-2.057,-.0134;-5.3818,-.8478,-.0202;-4.5639,.2123,-.0205;-3.3052,.6275,-.0171;-2.5958,1.847,-.0183;-1.1942,1.8308,-.0131;-.414,3.015,-.0139;.9823,2.8403,-.0082;2.794,1.5944,.0024;1.4079,-.5458,.0039;-2.5804,-2.9034,-.0035;-5.1027,-3.0067,-.0125;-6.4777,-.8617,-.0242;-3.1545,2.7825,-.0233;-.8562,4.0131,-.0186;-1.1889,-.6278,-.0054; acridine-H2.d3.q3.m4 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3991 1.4252 1.0919 1.4335 1.0894 1.4808 1.3492 1.448 1.587 1.2985 1.3786 1.0894 1.461 1.0929 1.3389 1.0959 1.3254 1.4108 1.4017 1.0896 1.4181 1.4072 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 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 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 4 116.6051 122.2151 121.1797 119.4681 121.462 119.0699 121.9074 117.5331 120.5595 119.8411 123.4826 116.6764 121.4667 117.3468 121.1865 121.6395 122.152 116.2085 108.2059 123.4065 128.3875 145.915 102.9318 118.6236 138.4446 119.5197 118.9654 121.5149 118.9897 118.3006 122.7097 116.2431 122.7294 121.0275 127.4757 125.6312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 20 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 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 2 2 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 1 -0.0002 179.9996 179.9998 -0.0004 0.0003 -179.9997 -0.0002 179.9999 -179.9999 0.0001 -179.9996 0.0004 0.0003 -179.9996 179.9995 -0.0004 -0.0008 179.9991 179.9995 -0.0005 0.0003 -179.9995 180.0 0.0002 179.9998 0.0002 0.0 -179.9996 -179.9999 0.0005 0.0011 -179.9993 -179.9993 0.0003 -0.0024 179.9981 0.0016 -179.9987 -0.0003 179.9995 -180.0 -0.0002 0.0 180.0 -179.9997 0.0002 -0.0003 179.9997 179.9998 -0.0003 -0.0001 179.9999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00459 0.00787 0.01055 0.01091 0.01264 0.01393 0.01481 0.01569 0.01748 0.02061 0.02266 0.02331 0.02372 0.02609 0.02733 0.02981 0.03062 0.03347 0.05145 0.07925 0.10098 0.10972 0.11146 0.11367 0.11459 0.12149 0.13007 0.13691 0.14400 0.15782 0.17602 0.18085 0.18483 0.19304 0.20455 0.21609 0.24089 0.25800 0.27796 0.32774 0.33542 0.34263 0.34961 0.35247 0.35412 0.35615 0.35814 0.35818 0.36726 0.38497 0.41238 0.43096 0.44671 0.47185 0.48007 0.56438 0.58734 Angle between quadratic step and forces= 31.90 degrees. 1 2 0.00019813 0.00000008 0.00000005 0.00000002 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 2.64397 2.69315 2.06340 2.70897 2.05873 2.79834 2.54957 2.73638 2.99890 2.45383 2.60525 2.05871 2.76085 2.06524 2.53019 2.07102 2.50469 2.66609 2.64887 2.05901 2.67982 2.65919 2.06295 2.03514 2.13306 2.11499 2.08511 2.11991 2.07816 2.12769 2.05134 2.10416 2.09162 2.15518 2.03639 2.11999 2.04809 2.11510 2.12301 2.13195 2.02822 1.88855 2.15385 2.24079 2.54670 1.79650 2.07037 2.41631 2.08601 2.07634 2.12084 2.07676 2.06473 2.14169 2.02882 2.14203 2.11233 2.22487 2.19268 -0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 -0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00001 -3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00002 -3.14158 -3.14158 0.00001 -0.00004 3.14156 0.00003 -3.14157 -0.00000 3.14158 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00007 -0.00003 -0.00000 0.00002 0.00000 -0.00009 0.00005 0.00007 -0.00008 -0.00004 -0.00007 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00012 -0.00000 0.00020 0.00001 -0.00047 0.00033 0.00056 -0.00129 -0.00001 -0.00026 0.00000 0.00025 0.00002 -0.00010 -0.00003 0.00027 0.00017 -0.00009 -0.00001 0.00004 0.00026 0.00000 -0.00004 0.00007 -0.00003 0.00009 0.00008 -0.00017 0.00007 -0.00019 0.00012 -0.00023 -0.00033 0.00057 -0.00002 -0.00008 0.00010 0.00021 0.00026 -0.00048 -0.00030 -0.00041 0.00071 -0.00021 0.00056 0.00002 -0.00058 -0.00019 0.00013 0.00006 0.00008 -0.00011 0.00002 0.00010 0.00001 -0.00011 -0.00011 -0.00061 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00012 -0.00000 0.00020 0.00001 -0.00047 0.00033 0.00056 -0.00129 -0.00001 -0.00026 0.00000 0.00025 0.00002 -0.00010 -0.00003 0.00027 0.00017 -0.00009 -0.00001 0.00004 0.00026 0.00000 -0.00004 0.00007 -0.00003 0.00009 0.00008 -0.00017 0.00007 -0.00019 0.00012 -0.00023 -0.00033 0.00057 -0.00002 -0.00008 0.00010 0.00021 0.00026 -0.00048 -0.00030 -0.00041 0.00071 -0.00021 0.00056 0.00002 -0.00058 -0.00019 0.00013 0.00006 0.00008 -0.00011 0.00002 0.00010 0.00001 -0.00011 -0.00011 -0.00061 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 2.64369 2.69303 2.06339 2.70918 2.05874 2.79787 2.54990 2.73694 2.99761 2.45382 2.60499 2.05871 2.76110 2.06526 2.53009 2.07099 2.50495 2.66626 2.64878 2.05900 2.67986 2.65945 2.06296 2.03510 2.13313 2.11495 2.08520 2.11999 2.07799 2.12775 2.05115 2.10428 2.09139 2.15484 2.03695 2.11998 2.04801 2.11520 2.12322 2.13222 2.02775 1.88824 2.15344 2.24150 2.54649 1.79705 2.07040 2.41573 2.08582 2.07647 2.12089 2.07684 2.06463 2.14171 2.02892 2.14204 2.11222 2.22476 2.19207 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000023 0.000822 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.430576e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3991 1.4252 1.0919 1.4335 1.0894 1.4808 1.3492 1.448 1.587 1.2985 1.3786 1.0894 1.461 1.0929 1.3389 1.0959 1.3254 1.4108 1.4017 1.0896 1.4181 1.4072 1.0917 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 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 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 4 116.6051 122.2151 121.1797 119.4681 121.462 119.0699 121.9074 117.5331 120.5595 119.8411 123.4826 116.6764 121.4667 117.3468 121.1865 121.6395 122.152 116.2085 108.2059 123.4065 128.3875 145.915 102.9318 118.6236 138.4446 119.5197 118.9654 121.5149 118.9897 118.3006 122.7097 116.2431 122.7294 121.0275 127.4757 125.6312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 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 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 2 2 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 -0.0002 179.9996 179.9998 -0.0004 0.0003 -179.9997 -0.0002 179.9999 180.0001 0.0001 180.0004 0.0004 0.0003 180.0004 179.9995 -0.0004 -0.0008 179.9991 179.9995 -0.0005 0.0003 180.0005 -180.0 0.0002 179.9998 0.0002 0.0 180.0004 180.0001 0.0005 0.0011 -179.9993 180.0007 0.0003 -0.0024 179.9981 0.0016 -179.9987 -0.0003 179.9995 -180.0 -0.0002 0.0 180.0 -179.9997 0.0002 -0.0003 179.9997 -180.0002 -0.0003 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 43 738.1255462252 21 21 21 1.00e+00 60 F 0.000000 1.399128 0.000000 2.446612 1.433528 0.000000 4.795401 3.616142 2.355336 0.000000 6.073982 4.788757 3.691013 1.448029 0.000000 7.258720 6.040280 4.821408 2.466088 1.378637 0.000000 7.498395 6.450333 5.079865 2.900917 2.479566 1.460979 0.000000 6.420147 5.507605 4.084430 2.283988 2.604349 2.269249 1.338921 0.000000 5.102920 4.248549 2.815365 1.586952 2.627187 2.964141 2.547350 1.325424 0.000000 4.304522 3.805552 2.483873 2.579536 3.888784 4.371194 3.876082 2.558484 1.410836 0.000000 2.904757 2.547905 1.480818 2.866970 4.314259 5.143594 4.971015 3.738231 2.429834 1.401721 0.000000 2.539990 2.910997 2.488975 4.278674 5.726703 6.552115 6.292841 5.007632 3.749487 2.474705 1.418101 0.000000 1.425152 2.403034 2.742699 4.975655 6.384434 7.397390 7.355487 6.137252 4.824755 3.713347 2.399154 1.407182 0.000000 1.091903 2.186014 3.454556 5.766531 6.974327 8.212343 8.532779 7.486547 6.175329 5.395714 3.995167 3.508500 2.198773 0.000000 2.176130 1.089433 2.181624 3.895573 4.816327 6.158157 6.796452 6.019689 4.856933 4.664268 3.524039 3.999838 3.412715 2.549838 0.000000 6.222105 4.852784 4.016504 2.175539 1.089422 2.154749 3.474722 3.693430 3.604544 4.750479 4.932942 6.302419 6.758863 7.008159 4.633020 0.000000 8.223356 6.954622 5.809542 3.470502 2.167633 1.092876 2.176957 3.263774 4.054483 5.462933 6.219135 7.631800 8.438816 9.139339 6.960145 2.524369 0.000000 8.545281 7.529771 6.145119 3.996544 3.483214 2.258015 1.095936 2.194582 3.504676 4.733564 5.930015 7.197006 8.328000 9.591488 7.891914 4.399674 2.547878 0.000000 4.996162 4.717654 3.489599 3.576065 4.779470 5.039981 4.259064 2.931270 2.160216 1.089579 2.179150 2.750318 4.137168 6.065993 5.647397 5.714793 6.108220 4.931926 0.000000 3.509819 4.000914 3.504886 5.014438 6.445258 7.111843 6.641460 5.309700 4.178443 2.778098 2.208342 1.091668 2.180721 4.378840 5.090167 7.128158 8.204278 7.440754 2.607009 0.000000 3.656154 2.379784 1.349174 1.298510 2.420239 3.663398 4.198772 3.478016 2.460655 2.846856 2.458591 3.724299 4.091608 4.560826 2.598028 2.667344 4.580097 5.294025 3.936254 4.652819 0.000000 C13H7N(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6387,-.8366,0;2.3785,-1.4444,0;1.2011,-.6266,0;-1.1539,-.6703,0;-2.41,-1.3906,0;-3.6193,-.7285,0;-3.6941,.7305,0;-2.4454,1.2135,0;-1.1536,.9167,0;.0849,1.5923,0;1.2754,.8523,0;2.5561,1.4611,0;3.66,.5884,0;4.5643,-1.4158,0;2.27,-2.5284,0;-2.3628,-2.479,0;-4.5737,-1.2608,0;-4.6387,1.2862,0;.0916,2.6819,0;2.6949,2.544,0;.0063,-1.2534,0; 2.1984561 0.4683461 0.3860947 1 -552.845323484 3.7635 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=916754484. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.70D-14 1.52D-09 XBig12= 3.88D+03 3.73D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.70D-14 1.52D-09 XBig12= 6.74D+02 6.98D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 4.98D+01 2.74D+00. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 4.89D-01 7.88D-02. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 3.27D-03 9.24D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 1.32D-05 4.33D-04. 61 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 3.89D-08 1.53D-05. 31 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 1.36D-10 8.49D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 3.78D-13 6.23D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 1.45D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 475 with 66 vectors. Isotropic polarizability for W= 0.000000 173.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.775 -6.128 135.688 0.000 0.000 42.063 906.870 -55.088 320.863 -0.000 0.000 67.905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.03230 0.03712 0.01594 0.00852 0.01517 -0.00370 0.02188 -0.00275 0.00334 0.01881 0.02981 0.04591 0.48595 0.00532 0.00065 -0.00309 -0.00080 -0.00390 -0.00237 0.00524 0.01087 12.10303 13.91128 5.97186 3.19398 5.68650 -1.38747 8.19900 -1.03114 1.25238 7.04707 11.17010 17.20265 182.10198 7.93128 0.96680 -4.60864 -1.19764 -5.81470 -3.53408 7.80144 1.17019 4.31866 4.96389 2.13091 1.13969 2.02909 -0.49509 2.92561 -0.36794 0.44688 2.51457 3.98577 6.13833 64.97852 2.83008 0.34498 -1.64448 -0.42735 -2.07483 -1.26105 2.78375 0.41755 4.03714 4.64031 1.99200 1.06540 1.89681 -0.46281 2.73489 -0.34395 0.41775 2.35065 3.72594 5.73819 60.74268 2.64559 0.32249 -1.53728 -0.39949 -1.93958 -1.17884 2.60228 0.39033 1 2 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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)|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) 0 4-A -552.8453235 3.763453 0. 3.750077 5.784E-9 5.325E-5 0.1492795 0.1596182 42.6027407,2.5963225,-45.1990632,31.7551109,0.2258268,-0.0310938 C01 [X(C13H7N1)] -1.0982919 0.2928392 -0.0049567 1.2284548 0.3725081 0.002892 0.4323294 -0.0924296 0.002307 0.0027105 0.0020828 0.1338154 -1.4474766 -0.6008257 -0.003758 -1.3744876 -0.264213 -0.0040397 -0.0013565 -0.0011778 0.0727166 0.9689749 0.2693896 0.0017708 -0.370524 0.2837552 -0.001438 0.0037647 0.0009351 0.2631664 0.0301228 -0.3618366 0.0004296 -0.7941555 0.2802078 -0.003134 0.0017725 -0.0015383 0.2167166 0.0770634 -0.4412217 0.0014672 0.2741147 0.1447681 0.0007238 -0.0007516 -0.0019193 0.0502843 0.1771968 0.4656501 -0.000973 0.215936 0.068386 0.00074 -0.0002036 0.0016685 0.0515319 0.52513 0.1676724 0.0006428 0.4103657 0.2552544 0.0013867 -0.0001171 0.0004734 0.2107742 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0.000010022 -0.000000227 0.000005171 -0.000036418 0.000000095 -0.000000071 0.000002905 0.000000254 0.000001890 0.000002272 0.000000080 -0.000041934 -0.000112677 0.000000349 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:1.7022,1.6103,-.0017;.9391,.4376,-.0008;-.4916,.5272,-.0064;-2.4833,-.73,-.0099;-3.1846,-1.9969,-.0085;-4.562,-2.057,-.0134;-5.3818,-.8478,-.0202;-4.5639,.2123,-.0205;-3.3052,.6275,-.0171;-2.5958,1.847,-.0183;-1.1942,1.8308,-.0131;-.414,3.015,-.0139;.9823,2.8403,-.0082;2.794,1.5944,.0024;1.4079,-.5458,.0039;-2.5804,-2.9034,-.0035;-5.1027,-3.0067,-.0125;-6.4777,-.8617,-.0242;-3.1545,2.7825,-.0233;-.8562,4.0131,-.0186;-1.1889,-.6278,-.0054; 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:1.7022,1.6103,-.0017;.9391,.4376,-.0008;-.4916,.5272,-.0064;-2.4833,-.73,-.0099;-3.1846,-1.9969,-.0085;-4.562,-2.057,-.0134;-5.3818,-.8478,-.0202;-4.5639,.2123,-.0205;-3.3052,.6275,-.0171;-2.5958,1.847,-.0183;-1.1942,1.8308,-.0131;-.414,3.015,-.0139;.9823,2.8403,-.0082;2.794,1.5944,.0024;1.4079,-.5458,.0039;-2.5804,-2.9034,-.0035;-5.1027,-3.0067,-.0125;-6.4777,-.8617,-.0242;-3.1545,2.7825,-.0233;-.8562,4.0131,-.0186;-1.1889,-.6278,-.0054; chk=acridine-H2.d3.q3.m4.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.d3.q3.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d3.q3.m4.chk" Charge = 3 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 43 738.1255462252 21 21 21 1.00e+00 60 F 0.000000 1.399128 0.000000 2.446612 1.433528 0.000000 4.795401 3.616142 2.355336 0.000000 6.073982 4.788757 3.691013 1.448029 0.000000 7.258720 6.040280 4.821408 2.466088 1.378637 0.000000 7.498395 6.450333 5.079865 2.900917 2.479566 1.460979 0.000000 6.420147 5.507605 4.084430 2.283988 2.604349 2.269249 1.338921 0.000000 5.102920 4.248549 2.815365 1.586952 2.627187 2.964141 2.547350 1.325424 0.000000 4.304522 3.805552 2.483873 2.579536 3.888784 4.371194 3.876082 2.558484 1.410836 0.000000 2.904757 2.547905 1.480818 2.866970 4.314259 5.143594 4.971015 3.738231 2.429834 1.401721 0.000000 2.539990 2.910997 2.488975 4.278674 5.726703 6.552115 6.292841 5.007632 3.749487 2.474705 1.418101 0.000000 1.425152 2.403034 2.742699 4.975655 6.384434 7.397390 7.355487 6.137252 4.824755 3.713347 2.399154 1.407182 0.000000 1.091903 2.186014 3.454556 5.766531 6.974327 8.212343 8.532779 7.486547 6.175329 5.395714 3.995167 3.508500 2.198773 0.000000 2.176130 1.089433 2.181624 3.895573 4.816327 6.158157 6.796452 6.019689 4.856933 4.664268 3.524039 3.999838 3.412715 2.549838 0.000000 6.222105 4.852784 4.016504 2.175539 1.089422 2.154749 3.474722 3.693430 3.604544 4.750479 4.932942 6.302419 6.758863 7.008159 4.633020 0.000000 8.223356 6.954622 5.809542 3.470502 2.167633 1.092876 2.176957 3.263774 4.054483 5.462933 6.219135 7.631800 8.438816 9.139339 6.960145 2.524369 0.000000 8.545281 7.529771 6.145119 3.996544 3.483214 2.258015 1.095936 2.194582 3.504676 4.733564 5.930015 7.197006 8.328000 9.591488 7.891914 4.399674 2.547878 0.000000 4.996162 4.717654 3.489599 3.576065 4.779470 5.039981 4.259064 2.931270 2.160216 1.089579 2.179150 2.750318 4.137168 6.065993 5.647397 5.714793 6.108220 4.931926 0.000000 3.509819 4.000914 3.504886 5.014438 6.445258 7.111843 6.641460 5.309700 4.178443 2.778098 2.208342 1.091668 2.180721 4.378840 5.090167 7.128158 8.204278 7.440754 2.607009 0.000000 3.656154 2.379784 1.349174 1.298510 2.420239 3.663398 4.198772 3.478016 2.460655 2.846856 2.458591 3.724299 4.091608 4.560826 2.598028 2.667344 4.580097 5.294025 3.936254 4.652819 0.000000 C13H7N(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6387,-.8366,0;2.3785,-1.4444,0;1.2011,-.6266,0;-1.1539,-.6703,0;-2.41,-1.3906,0;-3.6193,-.7285,0;-3.6941,.7305,0;-2.4454,1.2135,0;-1.1536,.9167,0;.0849,1.5923,0;1.2754,.8523,0;2.5561,1.4611,0;3.66,.5884,0;4.5643,-1.4158,0;2.27,-2.5284,0;-2.3628,-2.479,0;-4.5737,-1.2608,0;-4.6387,1.2862,0;.0916,2.6819,0;2.6949,2.544,0;.0063,-1.2534,0; 2.1984561 0.4683461 0.3860947 23 -552.990208553 3.7644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 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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-BATRES ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d3.q3.m4 3 4 Version=EM64L-G16RevB.01 State=4-A HF=-552.9902086 S2=3.764373 S2-1=0. S2A=3.750089 RMSD=8.580e-09 Dipole=-1.1131028,0.2755842,-0.0049583 Quadrupole=42.8652071,2.6097799,-45.474987,31.9237321,0.2272946,-0.0313702 PG=C01[X(C13H7N1)] 0 1.7021883414 1.6103358613 -0.0016670395 0 0.9391016068 0.4376224807 -0.0008472797 0 -0.4916121828 0.5272259824 -0.0064221651 0 -2.4833254161 -0.7300234676 -0.0098823887 0 -3.1846493731 -1.9968825734 -0.0085484214 0 -4.5619674634 -2.0569834287 -0.0134417713 0 -5.3818339734 -0.8477553275 -0.0202074493 0 -4.5638548987 0.2122533983 -0.0204961967 0 -3.3051697574 0.6275240722 -0.0171338805 0 -2.5957882796 1.8470464271 -0.0183023627 0 -1.1941714294 1.8307550405 -0.0130705327 0 -0.4140288674 3.0149800023 -0.0138679673 0 0.9822523207 2.8402580375 -0.0081585276 0 2.7939670576 1.5943933464 0.0024271436 0 1.4078641323 -0.5457913566 0.0039405249 0 -2.5804404808 -2.9033846784 -0.0035164268 0 -5.1026777579 -3.0067257498 -0.0124899468 0 -6.4776729021 -0.8617475971 -0.0241942407 0 -3.15448491 2.7824693339 -0.0232794873 0 -0.8562065739 4.0130759515 -0.0186092568 0 -1.1888518427 -0.6278181849 -0.0054163276