Gaussian 16 GINC-CIBELES2-178 ZGHIDA acridine-H2.b6.q3.m4 EM64L-G16RevB.01 31-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;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-6.4394,-.7986,-.0178;-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.b6.q3.m4.gjf-177661/Gau-19831.inp" -scrdir="/temporal/zghida/acridine-H2.b6.q3.m4.gjf-177661/" chk=acridine-H2.b6.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.b6.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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.3646 1.4258 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 1.1005 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 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 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 120.765 121.1591 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 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 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 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 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 0.078 179.9999 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 179.8829 -179.9728 -0.0226 -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 441 245 740.3456305262 21 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01684 0.01696 0.01742 0.01778 0.01803 0.01912 0.01937 0.01999 0.02014 0.02018 0.02074 0.02082 0.02101 0.02218 0.02220 0.02356 0.02357 0.11732 0.16000 0.16000 0.16000 0.16000 0.16064 0.16639 0.18318 0.21762 0.22440 0.23078 0.23323 0.24486 0.24580 0.24917 0.25000 0.29684 0.33592 0.33630 0.33631 0.33652 0.33674 0.33682 0.33975 0.35962 0.35988 0.38826 0.40236 0.40550 0.41147 0.41190 0.44885 0.45768 0.46518 0.47149 0.48525 0.50038 0.51338 0.52555 -1.57820760e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.67916 2.63916 2.67292 2.06489 2.79346 2.53779 2.67292 2.79346 2.53779 2.67916 2.06489 2.63916 2.68131 2.06464 2.70277 2.06135 2.67815 2.67815 2.06024 2.70277 2.68131 2.06135 2.06464 2.22076 2.02506 2.13948 2.11865 2.08707 2.05531 2.14081 2.08707 2.05531 2.14081 2.02506 2.11865 2.13947 2.22076 2.03777 2.12515 2.12026 2.09726 2.08473 2.10119 2.09846 2.05742 2.12731 2.08319 2.10000 2.10000 2.05742 2.09846 2.12731 2.09726 2.10119 2.08473 2.03777 2.12515 2.12026 2.08672 -0.00014 -3.14148 0.00005 -3.14155 0.00013 -3.14143 3.14147 -0.00008 3.14156 -0.00005 -0.00007 3.14150 -3.14154 0.00010 -0.00029 -3.14143 3.14138 0.00024 0.00008 -3.14149 -3.14158 0.00003 3.14144 -0.00007 0.00032 3.14145 -0.00012 3.14147 -0.00012 -3.14158 3.14148 0.00002 0.00013 -3.14148 3.14159 -0.00002 0.00000 -3.14159 -3.14157 0.00003 0.00002 -3.14155 -3.14158 0.00003 -0.00003 -3.14158 3.14154 -0.00000 0.00003 -3.14154 3.14158 -0.00000 -0.00029 0.00014 0.00008 -0.00002 0.00015 -0.00009 0.00008 0.00015 -0.00009 -0.00029 -0.00001 0.00014 0.00001 -0.00001 -0.00013 -0.00001 0.00005 0.00005 -0.00001 -0.00013 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00008 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00008 0.00007 0.00000 0.00003 -0.00007 0.00004 -0.00001 -0.00000 0.00001 -0.00004 -0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00006 -0.00001 0.00001 -0.00000 0.00003 -0.00007 0.00004 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00066 0.00027 -0.00038 0.00005 0.00031 -0.00032 -0.00038 0.00031 -0.00032 -0.00066 0.00005 0.00027 0.00018 -0.00001 -0.00066 -0.00002 -0.00027 -0.00027 0.00003 -0.00066 0.00018 -0.00002 -0.00001 -0.00044 0.00028 -0.00056 0.00028 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00028 0.00028 -0.00056 -0.00044 0.00034 0.00003 -0.00036 -0.00018 -0.00005 0.00023 -0.00007 -0.00006 0.00013 0.00011 -0.00006 -0.00005 -0.00006 -0.00007 0.00013 -0.00018 0.00023 -0.00005 0.00034 0.00003 -0.00036 0.00014 0.00010 -0.00004 -0.00005 -0.00000 -0.00007 -0.00007 0.00006 0.00006 0.00001 0.00002 0.00000 0.00001 0.00003 0.00004 0.00019 -0.00005 0.00011 -0.00013 -0.00009 -0.00009 -0.00001 -0.00001 0.00005 -0.00003 -0.00016 0.00008 0.00001 0.00004 0.00010 0.00003 0.00007 -0.00000 -0.00006 -0.00006 0.00001 0.00002 0.00005 -0.00001 0.00005 -0.00002 -0.00004 -0.00005 0.00002 0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00007 0.00002 -0.00003 -0.00037 0.00025 0.00047 -0.00006 0.00053 0.00017 0.00047 0.00053 0.00017 -0.00037 -0.00006 0.00025 0.00010 0.00002 -0.00019 -0.00002 0.00029 0.00029 -0.00002 -0.00019 0.00010 -0.00002 0.00002 0.00016 -0.00012 0.00071 -0.00059 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00012 -0.00059 0.00071 0.00016 0.00000 -0.00033 0.00033 0.00006 -0.00014 0.00008 -0.00008 -0.00004 0.00013 0.00002 -0.00001 -0.00001 -0.00004 -0.00008 0.00013 0.00006 0.00008 -0.00014 0.00000 -0.00033 0.00033 0.00000 0.00011 -0.00010 -0.00004 -0.00008 -0.00010 -0.00015 0.00011 0.00006 0.00002 0.00003 0.00007 0.00008 -0.00012 -0.00018 0.00017 -0.00022 0.00020 -0.00019 -0.00002 -0.00004 -0.00005 -0.00007 0.00015 0.00018 -0.00023 0.00017 0.00012 0.00012 0.00006 -0.00002 0.00006 -0.00002 -0.00010 -0.00008 -0.00002 -0.00000 -0.00004 0.00004 -0.00005 0.00002 0.00004 0.00003 -0.00004 -0.00005 0.00004 0.00002 0.00005 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00102 0.00052 0.00009 -0.00001 0.00084 -0.00015 0.00009 0.00084 -0.00015 -0.00102 -0.00001 0.00052 0.00028 0.00001 -0.00086 -0.00003 0.00002 0.00002 0.00001 -0.00086 0.00028 -0.00003 0.00001 -0.00028 0.00016 0.00015 -0.00031 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00016 -0.00031 0.00015 -0.00028 0.00034 -0.00031 -0.00003 -0.00012 -0.00019 0.00031 -0.00015 -0.00011 0.00026 0.00013 -0.00007 -0.00006 -0.00011 -0.00015 0.00026 -0.00012 0.00031 -0.00019 0.00034 -0.00031 -0.00003 0.00014 0.00020 -0.00014 -0.00009 -0.00008 -0.00017 -0.00022 0.00017 0.00012 0.00003 0.00004 0.00007 0.00009 -0.00009 -0.00014 0.00036 -0.00027 0.00031 -0.00032 -0.00011 -0.00013 -0.00006 -0.00008 0.00019 0.00014 -0.00039 0.00025 0.00013 0.00016 0.00016 0.00000 0.00013 -0.00003 -0.00016 -0.00015 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00008 0.00001 0.00010 0.00003 -0.00006 -0.00006 0.00001 0.00000 2.67813 2.63968 2.67301 2.06488 2.79430 2.53764 2.67301 2.79430 2.53764 2.67813 2.06488 2.63968 2.68159 2.06464 2.70192 2.06132 2.67817 2.67817 2.06025 2.70192 2.68158 2.06132 2.06464 2.22048 2.02521 2.13962 2.11835 2.08713 2.05528 2.14078 2.08713 2.05528 2.14078 2.02521 2.11835 2.13962 2.22048 2.03811 2.12485 2.12023 2.09713 2.08454 2.10151 2.09830 2.05731 2.12757 2.08332 2.09993 2.09993 2.05731 2.09831 2.12757 2.09713 2.10151 2.08455 2.03811 2.12485 2.12023 2.08686 0.00007 3.14157 -0.00003 3.14155 -0.00004 3.14154 -3.14154 0.00004 3.14159 -0.00001 0.00000 -3.14159 3.14156 -0.00005 0.00008 3.14149 -3.14149 -0.00008 -0.00003 3.14157 3.14154 -0.00005 -3.14155 0.00007 -0.00007 -3.14148 0.00001 -3.14156 0.00004 -3.14157 -3.14157 -0.00000 -0.00003 3.14156 3.14158 -0.00001 0.00001 -3.14157 -3.14158 0.00003 0.00001 -3.14158 3.14159 -0.00000 0.00004 -3.14157 -3.14155 0.00002 -0.00002 3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000059 0.001302 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.799189e-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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.4177 1.3966 1.4144 1.0927 1.4782 1.3429 1.4144 1.4782 1.3429 1.4177 1.0927 1.3966 1.4189 1.0926 1.4302 1.0908 1.4172 1.4172 1.0902 1.4302 1.4189 1.0908 1.0926 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 127.2403 116.0272 122.5829 121.3899 119.5801 117.7606 122.6593 119.5801 117.7606 122.6593 116.0272 121.3899 122.5829 127.2403 116.7557 121.7624 121.482 120.1639 119.4465 120.3896 120.2327 117.8815 121.8858 119.3582 120.3209 120.3209 117.8815 120.2327 121.8858 120.1639 120.3896 119.4465 116.7557 121.7623 121.482 119.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0079 180.0064 0.0031 180.0022 0.0073 180.0094 -180.0068 -0.0046 179.9983 -0.0029 -0.004 -180.0052 180.0033 0.0055 -0.0164 180.0096 -180.0123 0.0137 0.0048 180.0058 180.0005 0.0015 -180.0085 -0.0042 0.0183 -180.008 -0.0066 -180.007 -0.0067 -179.9991 -180.0063 0.0013 0.0074 180.0063 179.9997 -0.0014 0.0 -179.9996 -179.999 0.0015 0.0011 -179.9977 180.0007 0.0019 -0.002 -179.999 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3.89461 3.95837 3.98070 4.18843 4.34254 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5319 0.8468 1.0E-4 -1.0E-4 -0.0 1.0 0.8468 -0.5319 1.0E-4 -0.7045 -0.1625 0.867 -94.541 -21.808 116.349 -33.735 -7.782 41.516 -31.535 -7.274 38.81 1 C 13 -0.289 0.9573 -3.0E-4 -1.0E-4 2.0E-4 1.0 0.9573 0.289 0.0 -0.0512 -0.0106 0.0618 -6.87 -1.422 8.292 -2.452 -0.507 2.959 -2.292 -0.474 2.766 2 C 13 0.4505 0.8928 -1.0E-4 -2.0E-4 2.0E-4 1.0 0.8928 -0.4505 2.0E-4 -0.0534 0.0219 0.0314 -7.16 2.941 4.219 -2.555 1.049 1.505 -2.388 0.981 1.407 3 C 13 -0.4505 0.8928 -0.0 -1.0E-4 -0.0 1.0 0.8928 0.4505 2.0E-4 -0.0534 0.0219 0.0314 -7.16 2.941 4.219 -2.555 1.049 1.505 -2.388 0.981 1.407 4 C 13 0.289 0.9573 -4.0E-4 -0.0 5.0E-4 1.0 0.9573 -0.289 2.0E-4 -0.0512 -0.0106 0.0618 -6.87 -1.422 8.292 -2.452 -0.507 2.959 -2.292 -0.474 2.766 5 C 13 -0.5319 0.8468 2.0E-4 2.0E-4 -0.0 1.0 0.8468 0.5319 -2.0E-4 -0.7045 -0.1625 0.867 -94.541 -21.808 116.349 -33.735 -7.782 41.516 -31.535 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8.992 -1.859 -1.349 3.209 -1.738 -1.261 2.999 13 C 13 -2.0E-4 1.0E-4 1.0 0.8382 -0.5453 2.0E-4 0.5453 0.8382 -0.0 -0.0172 -0.0137 0.031 -9.195 -7.33 16.525 -3.281 -2.616 5.897 -3.067 -2.445 5.512 14 H 1 4.0E-4 3.0E-4 1.0 0.8382 0.5453 -5.0E-4 -0.5453 0.8382 -0.0 -0.0172 -0.0137 0.031 -9.195 -7.33 16.525 -3.281 -2.616 5.897 -3.067 -2.445 5.512 15 H 1 0.8643 0.503 -0.0022 0.0019 0.0012 1.0 -0.503 0.8643 -1.0E-4 -0.0174 -0.0163 0.0338 -9.299 -8.712 18.011 -3.318 -3.109 6.427 -3.102 -2.906 6.008 16 H 1 -0.0 1.0E-4 1.0 0.9609 0.2769 -0.0 -0.2769 0.9609 -1.0E-4 -0.009 -0.002 0.011 -4.827 -1.055 5.883 -1.722 -0.377 2.099 -1.61 -0.352 1.962 17 H 1 0.0 2.0E-4 1.0 -0.0 1.0 -2.0E-4 1.0 0.0 -0.0 -0.0065 -0.0057 0.0122 -3.458 -3.041 6.499 -1.234 -1.085 2.319 -1.154 -1.014 2.168 18 H 1 -0.0 0.0 1.0 0.9609 -0.2769 1.0E-4 0.2769 0.9609 -0.0 -0.009 -0.002 0.011 -4.827 -1.055 5.883 -1.722 -0.377 2.099 -1.61 -0.352 1.962 19 H 1 0.8643 -0.503 9.0E-4 -8.0E-4 4.0E-4 1.0 0.503 0.8643 0.0 -0.0174 -0.0163 0.0338 -9.299 -8.712 18.011 -3.318 -3.109 6.427 -3.102 -2.906 6.008 20 H 1 -0.0000 3.0988 0.0002 3.0988 56.1605 -30.2238 -71.5854 0.0000 0.0001 0.0000 71.3767 -15.0075 -56.3692 0.0000 0.0001 0.0000 -0.0001 13.9251 0.0002 -0.0000 36.7376 0.0088 0.0000 -1.0187 0.0001 0.0006 -804.8857 -422.0270 -67.7385 -0.0000 -0.0013 0.0000 -0.0041 0.0001 -0.0000 -272.4887 -449.4529 -123.4556 0.0077 0.0014 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -552.8306344 3.831716 0. 3.751461 5.131E-9 1.227E-4 36.5715418,5.3368113,-41.9083532,28.0589709,0.1943745,-0.0314457 C01 [X(C13H7N1)] -0.6178489 1.0510144 -0.0049179 -0.000063661 -0.000352193 -0.000007834 0.000304152 0.000271655 0.000021473 -0.000094002 -0.000197124 0.000002316 0.000218119 -0.000013818 -0.000007128 -0.000385734 -0.000133729 0.000040668 0.000338792 -0.000115559 -0.000013529 -0.000064379 0.000172872 -0.000005570 0.000131755 0.000003625 0.000008580 -0.000236927 0.000111624 -0.000006341 -0.000029204 0.000049491 0.000000776 0.000017851 0.000261248 -0.000002561 -0.000067446 -0.000113317 0.000001942 -0.000119414 0.000140478 -0.000000987 -0.000070562 -0.000023184 -0.000007318 0.000054709 0.000050397 -0.000013821 0.000011217 -0.000050034 0.000002852 0.000000859 -0.000016946 -0.000002022 0.000006279 -0.000010679 -0.000000202 0.000014385 -0.000009041 -0.000001020 0.000038164 -0.000034139 0.000000704 -0.000004952 0.000008372 -0.000010979 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:1.5977,1.6675,-.0028;.9409,.4111,-.0018;-.473,.4498,-.0067;-2.4737,-.7264,-.0104;-3.1275,-1.9807,-.0094;-4.5448,-1.9435,-.0141;-5.3605,-.8099,-.02;-4.7051,.4486,-.0213;-3.2764,.5149,-.0166;-2.5844,1.7517,-.0175;-1.1672,1.7549,-.0127;-.4144,2.971,-.0133;1.0039,2.9315,-.0083;1.4843,-.537,.0028;-2.5635,-2.9165,-.0047;-6.4504,-.8856,-.0235;-5.3,1.363,-.0259;-3.1369,2.6915,-.022;-.9241,3.9354,-.0177;1.6001,3.8471,-.0086;-1.1308,-.721,-.0058; Gaussian 16 GINC-CIBELES2-178 ZGHIDA acridine-H2.b6.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:1.5977,1.6675,-.0028;.9409,.4111,-.0018;-.473,.4498,-.0067;-2.4737,-.7264,-.0104;-3.1275,-1.9807,-.0094;-4.5448,-1.9435,-.0141;-5.3605,-.8099,-.02;-4.7051,.4486,-.0213;-3.2764,.5149,-.0166;-2.5844,1.7517,-.0175;-1.1672,1.7549,-.0127;-.4144,2.971,-.0133;1.0039,2.9315,-.0083;1.4843,-.537,.0028;-2.5635,-2.9165,-.0047;-6.4504,-.8856,-.0235;-5.3,1.363,-.0259;-3.1369,2.6915,-.022;-.9241,3.9354,-.0177;1.6001,3.8471,-.0086;-1.1308,-.721,-.0058; acridine-H2.b6.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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.4177 1.3966 1.4144 1.0927 1.4782 1.3429 1.4144 1.4782 1.3429 1.4177 1.0927 1.3966 1.4189 1.0926 1.4302 1.0908 1.4172 1.4172 1.0902 1.4302 1.4189 1.0908 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 127.2403 116.0272 122.5829 121.3899 119.5801 117.7606 122.6593 119.5801 117.7606 122.6593 116.0272 121.3899 122.5829 127.2403 116.7557 121.7624 121.482 120.1639 119.4465 120.3896 120.2327 117.8815 121.8858 119.3582 120.3209 120.3209 117.8815 120.2327 121.8858 120.1639 120.3896 119.4465 116.7557 121.7623 121.482 119.5603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 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 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 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0079 -179.9936 0.0031 -179.9978 0.0073 -179.9906 179.9932 -0.0046 179.9983 -0.0029 -0.004 179.9948 -179.9967 0.0055 -0.0164 -179.9904 179.9877 0.0137 0.0048 -179.9942 -179.9995 0.0015 179.9915 -0.0042 0.0183 179.992 -0.0066 179.993 -0.0067 -179.9991 179.9937 0.0013 0.0074 -179.9937 179.9997 -0.0014 0.0 -179.9996 -179.999 0.0015 0.0011 -179.9977 -179.9993 0.0019 -0.002 -179.999 179.9968 -0.0002 0.002 -179.9971 179.999 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00665 0.00802 0.00923 0.01023 0.01084 0.01145 0.01356 0.01483 0.01953 0.02129 0.02303 0.02435 0.02456 0.02821 0.03148 0.03218 0.03387 0.03456 0.10021 0.10396 0.11076 0.11249 0.11651 0.11797 0.12702 0.14276 0.17128 0.17244 0.17340 0.18068 0.18569 0.19506 0.19542 0.21177 0.21530 0.22488 0.22870 0.28600 0.30141 0.31963 0.31979 0.34475 0.34777 0.35084 0.35165 0.35359 0.35420 0.35492 0.35621 0.35704 0.37487 0.38645 0.41385 0.41906 0.43786 0.48761 0.52826 Angle between quadratic step and forces= 24.96 degrees. 1 2 0.00070315 0.00000029 0.00000026 0.00000006 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 2.67916 2.63916 2.67292 2.06489 2.79346 2.53779 2.67292 2.79346 2.53779 2.67916 2.06489 2.63916 2.68131 2.06464 2.70277 2.06135 2.67815 2.67815 2.06024 2.70277 2.68131 2.06135 2.06464 2.22076 2.02506 2.13948 2.11865 2.08707 2.05531 2.14081 2.08707 2.05531 2.14081 2.02506 2.11865 2.13947 2.22076 2.03777 2.12515 2.12026 2.09726 2.08473 2.10119 2.09846 2.05742 2.12731 2.08319 2.10000 2.10000 2.05742 2.09846 2.12731 2.09726 2.10119 2.08473 2.03777 2.12515 2.12026 2.08672 -0.00014 -3.14148 0.00005 -3.14155 0.00013 -3.14143 3.14147 -0.00008 3.14156 -0.00005 -0.00007 3.14150 -3.14154 0.00010 -0.00029 -3.14143 3.14138 0.00024 0.00008 -3.14149 -3.14158 0.00003 3.14144 -0.00007 0.00032 3.14145 -0.00012 3.14147 -0.00012 -3.14158 3.14148 0.00002 0.00013 -3.14148 3.14159 -0.00002 0.00000 -3.14159 -3.14157 0.00003 0.00002 -3.14155 -3.14158 0.00003 -0.00003 -3.14158 3.14154 -0.00000 0.00003 -3.14154 3.14158 -0.00000 -0.00029 0.00014 0.00008 -0.00001 0.00015 -0.00009 0.00008 0.00015 -0.00009 -0.00029 -0.00001 0.00014 0.00001 -0.00001 -0.00013 -0.00001 0.00005 0.00005 -0.00001 -0.00013 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00008 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00008 0.00007 0.00000 0.00003 -0.00007 0.00004 -0.00001 -0.00000 0.00001 -0.00004 -0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00006 -0.00001 0.00001 -0.00000 0.00003 -0.00007 0.00004 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00155 0.00069 0.00038 -0.00006 0.00128 -0.00029 0.00038 0.00128 -0.00029 -0.00155 -0.00006 0.00069 0.00040 0.00001 -0.00119 -0.00005 0.00015 0.00015 -0.00001 -0.00119 0.00040 -0.00005 0.00001 -0.00006 -0.00006 0.00102 -0.00097 0.00013 -0.00022 0.00009 0.00013 -0.00022 0.00009 -0.00006 -0.00097 0.00102 -0.00006 0.00038 -0.00068 0.00031 -0.00021 -0.00019 0.00039 -0.00018 -0.00015 0.00033 0.00005 -0.00003 -0.00003 -0.00015 -0.00018 0.00033 -0.00021 0.00039 -0.00019 0.00038 -0.00068 0.00031 0.00005 0.00014 -0.00011 -0.00005 -0.00004 -0.00013 -0.00016 0.00012 0.00008 0.00003 0.00005 0.00007 0.00009 -0.00006 -0.00010 0.00029 -0.00017 0.00021 -0.00024 -0.00008 -0.00010 -0.00001 -0.00003 0.00015 0.00007 -0.00032 0.00014 0.00011 0.00012 0.00012 -0.00002 0.00011 -0.00002 -0.00013 -0.00011 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00006 0.00000 -0.00003 -0.00005 0.00002 0.00000 -0.00155 0.00069 0.00038 -0.00006 0.00128 -0.00029 0.00038 0.00128 -0.00029 -0.00155 -0.00006 0.00069 0.00040 0.00001 -0.00119 -0.00005 0.00015 0.00015 -0.00001 -0.00119 0.00040 -0.00005 0.00001 -0.00006 -0.00006 0.00102 -0.00097 0.00013 -0.00022 0.00009 0.00013 -0.00022 0.00009 -0.00006 -0.00097 0.00102 -0.00006 0.00038 -0.00068 0.00031 -0.00021 -0.00019 0.00039 -0.00018 -0.00015 0.00033 0.00005 -0.00003 -0.00003 -0.00015 -0.00018 0.00033 -0.00021 0.00039 -0.00019 0.00038 -0.00068 0.00031 0.00005 0.00014 -0.00011 -0.00005 -0.00004 -0.00013 -0.00016 0.00012 0.00008 0.00003 0.00005 0.00007 0.00009 -0.00006 -0.00010 0.00029 -0.00017 0.00021 -0.00024 -0.00008 -0.00010 -0.00001 -0.00003 0.00015 0.00007 -0.00032 0.00014 0.00011 0.00012 0.00012 -0.00002 0.00011 -0.00002 -0.00013 -0.00011 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00006 0.00000 -0.00003 -0.00005 0.00002 0.00000 2.67760 2.63985 2.67330 2.06484 2.79474 2.53750 2.67330 2.79473 2.53750 2.67760 2.06484 2.63985 2.68170 2.06464 2.70158 2.06130 2.67829 2.67829 2.06023 2.70158 2.68170 2.06130 2.06464 2.22070 2.02500 2.14050 2.11769 2.08720 2.05509 2.14090 2.08720 2.05509 2.14090 2.02500 2.11769 2.14050 2.22070 2.03815 2.12447 2.12057 2.09705 2.08455 2.10159 2.09828 2.05727 2.12763 2.08325 2.09997 2.09997 2.05727 2.09828 2.12763 2.09705 2.10159 2.08455 2.03815 2.12447 2.12057 2.08677 -0.00000 3.14159 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 -0.00000 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000059 0.002476 0.000703 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.243318e-06 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 43 739.2618656153 21 21 21 1.00e+00 60 F 0.000000 1.417748 0.000000 2.402195 1.414448 0.000000 4.723067 3.599137 2.320872 0.000000 5.969670 4.719399 3.599136 1.414447 0.000000 7.125263 5.969671 4.723068 2.402195 1.417748 0.000000 7.386050 6.418609 5.047221 2.887951 2.521288 1.396583 0.000000 6.419636 5.646218 4.232176 2.521878 2.896615 2.397469 1.418887 0.000000 5.008575 4.218664 2.804225 1.478233 2.500025 2.766293 2.469462 1.430245 0.000000 4.182970 3.771659 2.480539 2.480539 3.771659 4.182970 3.777307 2.489075 1.417214 0.000000 2.766293 2.500025 1.478234 2.804224 4.218664 5.008575 4.915428 3.771388 2.446710 1.417213 0.000000 2.397469 2.896615 2.521878 4.232176 5.646218 6.419636 6.225605 4.977201 3.771388 2.489074 1.430245 0.000000 1.396583 2.521287 2.887951 5.047221 6.418608 7.386050 7.382645 6.225604 4.915428 3.777307 2.469462 1.418887 0.000000 2.207374 1.092694 2.191957 3.962582 4.832531 6.190988 6.850235 6.267446 4.875580 4.668236 3.504718 3.988863 3.501625 0.000000 6.190988 4.832532 3.962583 2.191958 1.092694 2.207374 3.501625 3.988863 3.504718 4.668237 4.875580 6.267447 6.850235 4.695382 0.000000 8.443372 7.504224 6.124785 3.979861 3.498682 2.179572 1.092558 2.196830 3.469221 4.679867 5.906297 7.162832 8.374800 7.942382 4.385560 0.000000 6.904420 6.313115 4.912636 3.514710 3.987433 3.391607 2.173684 1.090818 2.194074 2.743257 4.151328 5.143373 6.496107 7.045325 5.079639 2.525777 0.000000 4.844115 4.672221 3.481675 3.481675 4.672221 4.844115 4.147772 2.736788 2.181092 1.090234 2.181092 2.736788 4.147772 5.637296 5.637296 4.875968 2.538488 0.000000 3.391607 3.987433 3.514710 4.912636 6.313115 6.904421 6.496107 5.143374 4.151328 2.743257 2.194074 1.090819 2.173684 5.079639 7.045326 7.333658 5.076027 2.538489 0.000000 2.179571 3.498682 3.979860 6.124785 7.504223 8.443372 8.374800 7.162832 5.906297 4.679867 3.469221 2.196830 1.092558 4.385560 7.942383 9.338603 7.333658 4.875968 2.525777 0.000000 3.626252 2.360860 1.342941 1.342941 2.360860 3.626252 4.230609 3.760845 2.476134 2.868292 2.476134 3.760845 4.230608 2.621589 2.621590 5.322151 4.661016 3.958526 4.661016 5.322151 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:3.5626,-.7539,.0001;2.3597,-1.5042,-.0001;1.1604,-.7542,0;-1.1604,-.7542,0;-2.3597,-1.5042,-.0001;-3.5626,-.7539,.0001;-3.6913,.6368,.0001;-2.4886,1.3896,-.0001;-1.2234,.7227,0;0,1.4381,0;1.2234,.7227,0;2.4886,1.3896,0;3.6913,.6368,.0001;2.3477,-2.5968,0;-2.3477,-2.5968,.0001;-4.6693,1.1239,.0002;-2.538,2.4793,-.0001;0,2.5284,-.0001;2.538,2.4793,0;4.6693,1.1239,.0001;0,-1.4301,0; 2.1188469 0.4812286 0.3921616 1 -552.830634450 3.8317 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=916754477. 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= 6.00D+03 4.31D+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= 9.52D+02 4.40D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 3.41D+01 1.95D+00. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 7.45D-01 1.74D-01. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 4.32D-03 1.32D-02. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 1.56D-05 8.47D-04. 61 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 4.70D-08 2.13D-05. 33 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 1.82D-10 1.32D-06. 4 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 6.90D-13 9.42D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 2.17D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 478 with 66 vectors. Isotropic polarizability for W= 0.000000 173.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.130 -0.000 136.500 0.001 0.001 42.604 1159.391 -0.000 288.217 0.005 0.002 69.539 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 0.48729 0.01887 0.04338 0.04338 0.01887 0.48729 0.01843 0.02635 0.02724 -0.02552 0.02724 0.02635 0.01843 0.00896 0.00896 0.00987 0.00396 0.00238 0.00396 0.00987 0.02918 182.60274 7.06948 16.25706 16.25702 7.06954 182.60277 6.90494 9.87331 10.20779 -9.56404 10.20778 9.87329 6.90491 13.35542 13.35537 14.70860 5.89604 3.55303 5.89605 14.70866 3.14290 65.15720 2.52257 5.80092 5.80091 2.52259 65.15721 2.46386 3.52304 3.64239 -3.41269 3.64239 3.52303 2.46384 4.76555 4.76553 5.24839 2.10385 1.26781 2.10386 5.24841 1.12147 60.90972 2.35812 5.42277 5.42276 2.35814 60.90973 2.30324 3.29338 3.40495 -3.19022 3.40495 3.29337 2.30323 4.45489 4.45487 4.90626 1.96671 1.18516 1.96671 4.90628 1.04836 1 2 3 4 5 6 7 8 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0.926033e+08 7.966627 18.343836 0.137249e+07 6.137510 14.132139 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 3.0988 0.0002 3.0988 56.1605 -30.2238 -71.5854 0.0000 0.0001 0.0000 71.3767 -15.0075 -56.3692 0.0000 0.0001 0.0000 -0.0001 13.9251 0.0002 -0.0000 36.7377 0.0088 0.0000 -1.0187 0.0001 0.0006 -804.8856 -422.0270 -67.7385 -0.0000 -0.0013 0.0000 -0.0041 0.0001 -0.0000 -272.4887 -449.4529 -123.4556 0.0077 0.0014 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -552.8306344 3.831716 0. 3.751461 1.823E-9 1.227E-4 0.1502838 0.1606044 36.5715435,5.3368105,-41.908354,28.0589726,0.1943748,-0.0314457 C01 [X(C13H7N1)] -0.6178502 1.0510166 -0.0049185 1.1435697 0.2099762 0.0027773 0.3809041 -0.2620054 0.0024434 0.0024264 0.0019112 0.1794896 -0.1820322 0.1697954 -0.0017186 -0.8959755 0.2197739 -0.0031395 0.0011068 0.0004916 0.1810145 -0.443814 -0.2464136 -0.0013831 -0.5544879 -0.4565673 -0.0002756 -0.0004915 0.0008815 0.1547624 -0.7938853 -0.3596335 -0.0023032 -0.0515582 -0.1064905 0.0004816 -0.0033058 -0.000694 0.1547572 -0.1838541 -0.8949582 0.0011312 0.1708109 0.2215985 0.0005663 -0.0016515 -0.0030283 0.1810142 0.3215536 0.838444 -0.0017161 0.66752 0.5600208 0.0011222 -0.0014996 0.0015342 0.1794778 0.7501972 0.2319438 0.0013452 0.3737296 -0.3412292 0.0027463 0.0010513 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0.0000615 -0.0003246 0.1516757 0.0867219 -0.0339697 -0.0000477 0.03279 0.3014409 -0.0003585 -0.0001988 -0.0005948 0.1264923 0.3187481 0.1584384 0.0001639 0.18689 0.3591931 0.0000854 0.0001256 0.0000056 0.1489527 0.8479541 0.5310198 0.0020277 0.5310195 0.2568261 0.0007182 0.0019927 0.0006807 -0.1493385 287.8306315|88.9635353|188.7979724|0.603702|-0.0891068|42.6062352 -0.000063647 -0.000352168 -0.000007836 0.000304155 0.000271650 0.000021474 -0.000094039 -0.000197094 0.000002318 0.000218110 -0.000013771 -0.000007121 -0.000385730 -0.000133733 0.000040667 0.000338762 -0.000115560 -0.000013525 -0.000064380 0.000172902 -0.000005574 0.000131767 0.000003641 0.000008575 -0.000236989 0.000111592 -0.000006340 -0.000029205 0.000049492 0.000000774 0.000017910 0.000261284 -0.000002562 -0.000067466 -0.000113319 0.000001943 -0.000119438 0.000140492 -0.000000985 -0.000070545 -0.000023211 -0.000007316 0.000054725 0.000050368 -0.000013821 0.000011232 -0.000050039 0.000002854 0.000000879 -0.000016973 -0.000002019 0.000006281 -0.000010682 -0.000000201 0.000014398 -0.000009071 -0.000001019 0.000038161 -0.000034154 0.000000703 -0.000004940 0.000008355 -0.000010991 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:1.5977,1.6675,-.0028;.9409,.4111,-.0018;-.473,.4498,-.0067;-2.4737,-.7264,-.0104;-3.1275,-1.9807,-.0094;-4.5448,-1.9435,-.0141;-5.3605,-.8099,-.02;-4.7051,.4486,-.0213;-3.2764,.5149,-.0166;-2.5844,1.7517,-.0175;-1.1672,1.7549,-.0127;-.4144,2.971,-.0133;1.0039,2.9315,-.0083;1.4843,-.537,.0028;-2.5635,-2.9165,-.0047;-6.4504,-.8856,-.0235;-5.3,1.363,-.0259;-3.1369,2.6915,-.022;-.9241,3.9354,-.0177;1.6001,3.8471,-.0086;-1.1308,-.721,-.0058; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5977,1.6675,-.0028;.9409,.4111,-.0018;-.473,.4498,-.0067;-2.4737,-.7264,-.0104;-3.1275,-1.9807,-.0094;-4.5448,-1.9435,-.0141;-5.3605,-.8099,-.02;-4.7051,.4486,-.0213;-3.2764,.5149,-.0166;-2.5844,1.7517,-.0175;-1.1672,1.7549,-.0127;-.4144,2.971,-.0133;1.0039,2.9315,-.0083;1.4843,-.537,.0028;-2.5635,-2.9165,-.0047;-6.4504,-.8856,-.0235;-5.3,1.363,-.0259;-3.1369,2.6915,-.022;-.9241,3.9354,-.0177;1.6001,3.8471,-.0086;-1.1308,-.721,-.0058; chk=acridine-H2.b6.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.b6.q3.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b6.q3.m4.chk" Charge = 3 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 43 739.2618656153 21 21 21 1.00e+00 60 F 0.000000 1.417748 0.000000 2.402195 1.414448 0.000000 4.723067 3.599137 2.320872 0.000000 5.969670 4.719399 3.599136 1.414447 0.000000 7.125263 5.969671 4.723068 2.402195 1.417748 0.000000 7.386050 6.418609 5.047221 2.887951 2.521288 1.396583 0.000000 6.419636 5.646218 4.232176 2.521878 2.896615 2.397469 1.418887 0.000000 5.008575 4.218664 2.804225 1.478233 2.500025 2.766293 2.469462 1.430245 0.000000 4.182970 3.771659 2.480539 2.480539 3.771659 4.182970 3.777307 2.489075 1.417214 0.000000 2.766293 2.500025 1.478234 2.804224 4.218664 5.008575 4.915428 3.771388 2.446710 1.417213 0.000000 2.397469 2.896615 2.521878 4.232176 5.646218 6.419636 6.225605 4.977201 3.771388 2.489074 1.430245 0.000000 1.396583 2.521287 2.887951 5.047221 6.418608 7.386050 7.382645 6.225604 4.915428 3.777307 2.469462 1.418887 0.000000 2.207374 1.092694 2.191957 3.962582 4.832531 6.190988 6.850235 6.267446 4.875580 4.668236 3.504718 3.988863 3.501625 0.000000 6.190988 4.832532 3.962583 2.191958 1.092694 2.207374 3.501625 3.988863 3.504718 4.668237 4.875580 6.267447 6.850235 4.695382 0.000000 8.443372 7.504224 6.124785 3.979861 3.498682 2.179572 1.092558 2.196830 3.469221 4.679867 5.906297 7.162832 8.374800 7.942382 4.385560 0.000000 6.904420 6.313115 4.912636 3.514710 3.987433 3.391607 2.173684 1.090818 2.194074 2.743257 4.151328 5.143373 6.496107 7.045325 5.079639 2.525777 0.000000 4.844115 4.672221 3.481675 3.481675 4.672221 4.844115 4.147772 2.736788 2.181092 1.090234 2.181092 2.736788 4.147772 5.637296 5.637296 4.875968 2.538488 0.000000 3.391607 3.987433 3.514710 4.912636 6.313115 6.904421 6.496107 5.143374 4.151328 2.743257 2.194074 1.090819 2.173684 5.079639 7.045326 7.333658 5.076027 2.538489 0.000000 2.179571 3.498682 3.979860 6.124785 7.504223 8.443372 8.374800 7.162832 5.906297 4.679867 3.469221 2.196830 1.092558 4.385560 7.942383 9.338603 7.333658 4.875968 2.525777 0.000000 3.626252 2.360860 1.342941 1.342941 2.360860 3.626252 4.230609 3.760845 2.476134 2.868292 2.476134 3.760845 4.230608 2.621589 2.621590 5.322151 4.661016 3.958526 4.661016 5.322151 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:3.5626,-.7539,.0001;2.3597,-1.5042,-.0001;1.1604,-.7542,0;-1.1604,-.7542,0;-2.3597,-1.5042,-.0001;-3.5626,-.7539,.0001;-3.6913,.6368,.0001;-2.4886,1.3896,-.0001;-1.2234,.7227,0;0,1.4381,0;1.2234,.7227,0;2.4886,1.3896,0;3.6913,.6368,.0001;2.3477,-2.5968,0;-2.3477,-2.5968,.0001;-4.6693,1.1239,.0002;-2.538,2.4793,-.0001;0,2.5284,-.0001;2.538,2.4793,0;4.6693,1.1239,.0001;0,-1.4301,0; 2.1188469 0.4812286 0.3921616 18 -552.972617299 3.8254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C 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-1.0E-4 -0.0467 -0.0171 0.0639 -6.269 -2.3 8.57 -2.237 -0.821 3.058 -2.091 -0.767 2.858 13 C 13 -2.0E-4 1.0E-4 1.0 0.8314 -0.5556 2.0E-4 0.5556 0.8314 -0.0 -0.0166 -0.0141 0.0307 -8.841 -7.536 16.377 -3.155 -2.689 5.844 -2.949 -2.514 5.463 14 H 1 4.0E-4 3.0E-4 1.0 0.8314 0.5556 -6.0E-4 -0.5556 0.8314 -0.0 -0.0166 -0.0141 0.0307 -8.841 -7.536 16.377 -3.155 -2.689 5.844 -2.949 -2.514 5.463 15 H 1 0.8585 0.5128 -0.0011 9.0E-4 6.0E-4 1.0 -0.5128 0.8585 -1.0E-4 -0.0183 -0.0157 0.034 -9.76 -8.382 18.142 -3.483 -2.991 6.474 -3.256 -2.796 6.052 16 H 1 -0.0 1.0E-4 1.0 0.9544 0.2987 -0.0 -0.2987 0.9544 -1.0E-4 -0.009 -0.0019 0.0109 -4.796 -1.012 5.807 -1.711 -0.361 2.072 -1.6 -0.337 1.937 17 H 1 0.0 1.0E-4 1.0 -0.0 1.0 -1.0E-4 1.0 0.0 -0.0 -0.0066 -0.0056 0.0122 -3.539 -2.974 6.513 -1.263 -1.061 2.324 -1.18 -0.992 2.173 18 H 1 -0.0 0.0 1.0 0.9544 -0.2987 1.0E-4 0.2987 0.9544 -0.0 -0.009 -0.0019 0.0109 -4.796 -1.012 5.807 -1.711 -0.361 2.072 -1.6 -0.337 1.937 19 H 1 0.8585 -0.5128 4.0E-4 -4.0E-4 2.0E-4 1.0 0.5128 0.8585 0.0 -0.0183 -0.0157 0.034 -9.76 -8.382 18.142 -3.483 -2.991 6.474 -3.256 -2.796 6.052 20 H 1 -0.0000 3.0858 0.0001 3.0858 57.4913 -30.1257 -71.7394 0.0000 0.0001 0.0000 72.2825 -15.3344 -56.9481 0.0000 0.0001 0.0000 -0.0001 13.8947 0.0001 -0.0000 36.4723 0.0090 0.0000 -0.8530 -0.0001 0.0005 -774.2772 -424.8898 -70.1870 -0.0000 -0.0017 0.0000 -0.0038 0.0001 0.0001 -270.1359 -449.7112 -123.5637 0.0078 0.0016 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-178 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.b6.q3.m4 3 4 Version=EM64L-G16RevB.01 State=4-A HF=-552.9726173 S2=3.825354 S2-1=0. S2A=3.75132 RMSD=8.427e-09 Dipole=-0.6152441,1.0465831,-0.0049108 Quadrupole=37.009601,5.3291636,-42.3387646,28.4593561,0.1962618,-0.0311874 PG=C01[X(C13H7N1)] 0 1.5976963469 1.6674963796 -0.002790863 0 0.9409210897 0.4110509915 -0.0017820737 0 -0.4729871419 0.4497951716 -0.0067300424 0 -2.4737458921 -0.7263846937 -0.0104015611 0 -3.1275396801 -1.9806630285 -0.0093615852 0 -4.5447922545 -1.9434697668 -0.0141094138 0 -5.3604746687 -0.8098597482 -0.0200236409 0 -4.7051379829 0.4486202856 -0.0213315448 0 -3.2764382515 0.5149135485 -0.016558804 0 -2.584400298 1.7516742532 -0.0175441173 0 -1.1671989023 1.7548659464 -0.0126609688 0 -0.4144332609 2.97098434 -0.0133307017 0 1.0038959552 2.9315435423 -0.008259813 0 1.4842839848 -0.5369556115 0.0027699848 0 -2.5634724712 -2.9164979131 -0.0047093412 0 -6.4503994061 -0.8855912136 -0.0234901729 0 -5.2999665259 1.3629743157 -0.0258741434 0 -3.136902946 2.6915310912 -0.0220084294 0 -0.9240672021 3.9354216695 -0.0176854599 0 1.6001473309 3.8470584616 -0.0086128861 0 -1.1308234735 -0.7209914515 -0.005751422