Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H2.d1.q2.m3 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-.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.d1.q2.m3.gjf-174740/Gau-9089.inp" -scrdir="/temporal/zghida/acridine-H2.d1.q2.m3.gjf-174740/" chk=acridine-H2.d1.q2.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.d1.q2.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 11 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.7937 0.0089 -179.9202 -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 441 245 736.2561241394 21 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01683 0.01689 0.01696 0.01714 0.01745 0.01796 0.01929 0.01960 0.01989 0.02004 0.02035 0.02115 0.02125 0.02143 0.02205 0.02226 0.02329 0.02345 0.05594 0.08682 0.15889 0.16000 0.16002 0.16007 0.16022 0.16117 0.16591 0.19518 0.22033 0.22871 0.23217 0.24178 0.24679 0.25731 0.26897 0.33630 0.33634 0.33660 0.33678 0.33682 0.33689 0.33854 0.36702 0.38653 0.39099 0.40535 0.41359 0.41758 0.42785 0.43933 0.45506 0.48786 0.49502 0.49830 0.52514 0.57969 0.65719 -1.79136309e-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 2.64375 2.65005 2.05178 2.70786 2.05266 2.77566 2.49628 2.67688 2.97392 2.48376 2.61890 2.05200 2.71137 2.05573 2.52333 2.05594 2.52670 2.59062 2.58448 2.68611 2.65868 2.05213 2.05224 2.10753 2.08379 2.09186 2.10061 2.12052 2.06206 2.07102 2.09859 2.11357 2.07651 2.16494 2.04174 2.13480 2.03989 2.10849 2.12096 2.11314 2.04909 1.91325 2.15345 2.21648 2.48643 1.83442 1.97486 2.47390 2.24170 1.99014 2.07638 2.21667 2.09714 2.08368 2.10236 2.11369 2.09202 2.07748 2.20436 -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 0.00001 -3.14159 3.14157 -0.00002 -0.00004 3.14156 3.14158 -0.00001 0.00002 -3.14157 3.14159 0.00000 3.14158 0.00002 0.00001 -3.14157 -3.14159 0.00002 0.00003 -3.14158 -3.14157 0.00000 -0.00006 3.14155 0.00004 -3.14156 -0.00002 3.14158 0.00002 -3.14158 -0.00000 3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 -0.00003 0.00001 0.00001 -0.00010 0.00002 0.00036 0.00001 -0.00004 0.00017 0.00008 0.00006 0.00001 -0.00005 0.00001 0.00013 0.00000 0.00012 -0.00008 -0.00008 -0.00012 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00009 -0.00007 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00009 0.00001 -0.00009 0.00009 0.00019 -0.00007 -0.00006 0.00013 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00018 -0.00014 -0.00005 -0.00003 -0.00008 0.00062 -0.00021 0.00005 0.00192 -0.00098 -0.00005 -0.00000 -0.00047 -0.00006 0.00050 -0.00003 -0.00052 -0.00072 -0.00022 -0.00004 0.00011 -0.00008 -0.00006 0.00010 -0.00013 0.00004 -0.00009 0.00006 0.00003 -0.00000 0.00063 -0.00063 -0.00071 0.00114 -0.00043 0.00024 -0.00038 0.00014 0.00000 -0.00040 0.00040 0.00094 0.00009 -0.00103 -0.00120 0.00074 -0.00111 0.00037 0.00156 -0.00062 -0.00007 0.00069 -0.00002 -0.00011 0.00013 0.00008 -0.00002 -0.00006 0.00122 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00007 0.00004 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00013 0.00004 0.00006 -0.00027 0.00010 0.00057 -0.00002 -0.00009 0.00023 0.00020 0.00017 0.00004 -0.00017 0.00005 0.00021 0.00004 0.00080 0.00007 -0.00016 -0.00024 -0.00006 0.00009 0.00006 -0.00000 -0.00002 0.00003 0.00010 -0.00010 -0.00000 -0.00007 0.00005 0.00002 0.00006 -0.00024 0.00018 0.00019 -0.00001 -0.00018 -0.00006 0.00001 0.00005 0.00009 -0.00018 0.00009 -0.00009 -0.00019 -0.00020 0.00039 0.00025 -0.00010 -0.00010 0.00021 0.00009 0.00009 -0.00018 -0.00001 0.00010 -0.00009 -0.00015 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00008 0.00007 0.00013 -0.00006 -0.00001 -0.00008 -0.00008 0.00004 0.00005 0.00004 -0.00010 0.00002 0.00001 -0.00003 -0.00004 -0.00009 0.00004 -0.00009 0.00005 0.00009 -0.00005 -0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00010 0.00000 -0.00030 0.00002 0.00118 -0.00023 -0.00003 0.00214 -0.00078 0.00013 0.00004 -0.00064 -0.00001 0.00071 0.00001 0.00027 -0.00065 -0.00039 -0.00028 0.00005 0.00001 0.00001 0.00009 -0.00016 0.00007 0.00001 -0.00004 0.00003 -0.00007 0.00068 -0.00061 -0.00066 0.00091 -0.00025 0.00043 -0.00039 -0.00004 -0.00006 -0.00039 0.00045 0.00103 -0.00010 -0.00094 -0.00130 0.00055 -0.00131 0.00076 0.00181 -0.00072 -0.00017 0.00089 0.00007 -0.00002 -0.00005 0.00007 0.00007 -0.00015 0.00108 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00005 0.00006 -0.00002 -0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00005 0.00001 -0.00005 0.00001 0.00007 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 2.64380 2.64995 2.05179 2.70756 2.05267 2.77685 2.49605 2.67685 2.97606 2.48298 2.61903 2.05204 2.71073 2.05572 2.52404 2.05595 2.52698 2.58997 2.58409 2.68583 2.65873 2.05215 2.05225 2.10763 2.08363 2.09193 2.10063 2.12048 2.06208 2.07095 2.09927 2.11296 2.07585 2.16584 2.04149 2.13523 2.03951 2.10845 2.12090 2.11274 2.04954 1.91429 2.15336 2.21554 2.48514 1.83497 1.97355 2.47467 2.24351 1.98942 2.07620 2.21757 2.09721 2.08366 2.10231 2.11376 2.09209 2.07733 2.20543 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14158 3.14159 0.00001 -3.14158 0.00000 -0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14157 3.14156 -0.00003 -0.00002 3.14157 -3.14157 0.00002 -3.14157 -0.00002 0.00002 -3.14156 -3.14159 0.00002 -0.00002 -3.14157 3.14156 0.00001 0.00000 3.14154 0.00002 -3.14158 -0.00001 3.14158 0.00000 -3.14158 -0.00001 3.14158 3.14158 -0.00002 0.00001 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000056 0.001737 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.518357e-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 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 12 13 19 20 1.399 1.4023 1.0858 1.4329 1.0862 1.4688 1.321 1.4165 1.5737 1.3143 1.3859 1.0859 1.4348 1.0878 1.3353 1.088 1.3371 1.3709 1.3676 1.4214 1.4069 1.0859 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.7527 119.3924 119.8549 120.3563 121.4966 118.1471 118.6608 120.2405 121.0987 118.9752 124.0417 116.9831 122.3149 116.8773 120.8078 121.5219 121.0737 117.4044 109.6214 123.3836 126.995 142.4622 105.1044 113.1514 141.7442 128.4401 114.0264 118.9676 127.006 120.1574 119.3863 120.4563 121.1052 119.8639 119.0309 126.3004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 11 3 12 13 19 13 19 1 20 1 -0.0002 -180.0003 180.0 -0.0001 0.0002 180.0002 180.0 0.0 0.0 -180.0001 180.0001 0.0 -179.9997 0.0002 0.0004 180.0003 -180.0012 -0.0013 -0.0022 -180.0021 179.9992 -0.0007 0.0012 180.0015 -180.0001 0.0002 -180.0005 0.0009 0.0005 -179.9986 -179.9996 0.0013 0.0019 -179.9992 180.001 0.0 -0.0037 179.9974 0.0021 -179.9984 -0.0011 179.9994 0.0009 -179.999 -0.0002 179.9995 179.9997 -0.0006 0.0 -180.0 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3.78761 3.80362 3.81687 3.84545 3.89846 4.02602 4.07094 4.08298 4.14791 4.19108 4.39194 4.52617 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0E-4 -0.0 1.0 -0.3573 0.934 1.0E-4 0.934 0.3573 -0.0 -0.0039 -0.0016 0.0055 -0.522 -0.213 0.735 -0.186 -0.076 0.262 -0.174 -0.071 0.245 1 C 13 0.8865 0.4627 -0.0 -0.4627 0.8865 0.0 0.0 -0.0 1.0 -0.1782 -0.1586 0.3369 -23.918 -21.287 45.205 -8.534 -7.596 16.13 -7.978 -7.101 15.079 2 C 13 0.0 -0.0 1.0 0.9819 0.1892 0.0 -0.1892 0.9819 0.0 -0.0677 -0.0094 0.077 -9.084 -1.255 10.339 -3.241 -0.448 3.689 -3.03 -0.419 3.449 3 C 13 -0.0 1.0E-4 1.0 -0.2795 0.9601 -1.0E-4 0.9601 0.2795 -0.0 -0.0331 -0.0108 0.044 -4.446 -1.453 5.9 -1.586 -0.519 2.105 -1.483 -0.485 1.968 4 C 13 0.9683 0.2496 -0.0 -0.2496 0.9683 -0.0 0.0 0.0 1.0 -0.0578 -0.052 0.1099 -7.759 -6.984 14.744 -2.769 -2.492 5.261 -2.588 -2.33 4.918 5 C 13 0.9806 -0.196 0.0 0.196 0.9806 0.0 -0.0 -0.0 1.0 -0.0394 -0.0123 0.0517 -5.286 -1.657 6.943 -1.886 -0.591 2.478 -1.763 -0.553 2.316 6 C 13 -1.0E-4 3.0E-4 1.0 -0.4956 0.8686 -3.0E-4 0.8686 0.4956 -0.0 -0.0163 -0.0112 0.0275 -2.188 -1.499 3.687 -0.781 -0.535 1.316 -0.73 -0.5 1.23 7 C 13 0.9928 -0.1201 0.0 -0.0 -0.0 1.0 0.1201 0.9928 0.0 -0.2503 -0.0463 0.2966 -33.59 -6.212 39.801 -11.986 -2.216 14.202 -11.204 -2.072 13.276 8 C 13 -0.2235 0.9747 -1.0E-4 -0.0 1.0E-4 1.0 0.9747 0.2235 0.0 -0.0882 -0.0684 0.1566 -11.836 -9.182 21.018 -4.223 -3.276 7.5 -3.948 -3.063 7.011 9 C 13 0.9998 0.0211 0.0 -0.0 0.0 1.0 -0.0211 0.9998 -0.0 -0.5535 -0.1904 0.744 -74.281 -25.556 99.837 -26.505 -9.119 35.624 -24.777 -8.524 33.302 10 C 13 0.0 -0.0 1.0 0.5392 0.8422 0.0 0.8422 -0.5392 -0.0 -0.13 0.0073 0.1227 -17.447 0.986 16.462 -6.226 0.352 5.874 -5.82 0.329 5.491 11 C 13 0.0647 0.9979 0.0 0.9979 -0.0647 -0.0 0.0 -0.0 1.0 -0.1754 -0.1365 0.3119 -23.536 -18.321 41.857 -8.398 -6.537 14.936 -7.851 -6.111 13.962 12 C 13 0.3951 0.9186 0.0 0.9186 -0.3951 -0.0 0.0 -0.0 1.0 -0.0451 -0.0312 0.0762 -6.049 -4.181 10.23 -2.158 -1.492 3.65 -2.018 -1.395 3.412 13 C 13 0.0 -0.0 1.0 0.1346 0.9909 0.0 0.9909 -0.1346 -0.0 -0.0049 -0.0046 0.0094 -2.603 -2.437 5.04 -0.929 -0.869 1.798 -0.868 -0.813 1.681 14 H 1 0.9965 -0.0831 -0.0 0.0 -0.0 1.0 0.0831 0.9965 0.0 -0.0222 -0.005 0.0272 -11.843 -2.672 14.515 -4.226 -0.953 5.179 -3.95 -0.891 4.842 15 H 1 0.998 0.0635 -0.0 0.0 0.0 1.0 -0.0635 0.998 -0.0 -0.0068 -0.0039 0.0106 -3.608 -2.072 5.679 -1.287 -0.739 2.027 -1.203 -0.691 1.894 16 H 1 -0.3957 0.9184 -0.0 -0.0 0.0 1.0 0.9184 0.3957 0.0 -0.0061 -0.0046 0.0107 -3.251 -2.448 5.699 -1.16 -0.874 2.033 -1.084 -0.817 1.901 17 H 1 -0.0 0.0 1.0 -0.0328 0.9995 -0.0 0.9995 0.0328 0.0 -0.0066 -0.0061 0.0127 -3.513 -3.251 6.765 -1.254 -1.16 2.414 -1.172 -1.085 2.256 18 H 1 -1.0E-4 -0.0 1.0 0.9858 -0.1679 1.0E-4 0.1679 0.9858 0.0 -0.0106 -0.0097 0.0203 -5.677 -5.156 10.833 -2.026 -1.84 3.866 -1.894 -1.72 3.614 19 H 1 -0.0579 0.9983 0.0 0.0 -0.0 1.0 0.9983 0.0579 -0.0 -0.0095 -0.0052 0.0146 -5.054 -2.76 7.814 -1.803 -0.985 2.788 -1.686 -0.921 2.606 20 H 1 1.3142 -1.1111 0.0000 1.7209 32.2417 -48.1147 -76.1017 -0.9720 0.0002 -0.0001 62.8999 -17.4564 -45.4435 -0.9720 0.0002 -0.0001 41.4207 5.3052 0.0000 -4.4724 -5.4176 0.0025 -1.3090 1.4056 -0.0002 -0.0012 -1050.7395 -493.4844 -74.1640 -34.0947 0.0061 13.4550 -0.0004 0.0001 -0.0001 -342.8264 -520.4505 -119.3420 -0.0020 -0.0001 0.3777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -553.4936781 2.074558 0. 2.0024 5.64E-9 1.302E-4 30.8645897,2.9209107,-33.7855005,26.412509,0.1597744,-0.0092922 C01 [X(C13H7N1)] -0.669689 0.0995942 -0.0027114 -0.000025981 -0.000025136 -0.000000141 -0.000097905 0.000100021 -0.000000842 0.000341120 -0.000403564 0.000002017 0.000047838 -0.000164710 -0.000001747 0.000056741 0.000065032 0.000000286 -0.000112433 0.000042988 0.000000224 0.000024097 -0.000163553 -0.000001489 -0.000087360 0.000104729 0.000001327 -0.000086668 0.000297327 -0.000001359 0.000159446 -0.000288934 0.000002331 -0.000263564 0.000603013 -0.000002893 -0.000026755 -0.000167833 -0.000000120 0.000025625 -0.000008908 0.000000289 0.000009883 -0.000010586 0.000000089 0.000012196 -0.000015942 0.000000212 0.000003324 -0.000014762 0.000000964 0.000010367 -0.000018839 -0.000000196 -0.000003134 -0.000003173 0.000000074 0.000006646 0.000023849 0.000000187 -0.000008058 0.000019470 -0.000000088 0.000014575 0.000029510 0.000000876 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:1.6652,1.668,-.0016;.9301,.4777,-.0009;-.5024,.5112,-.0062;-2.5041,-.7223,-.01;-3.1979,-1.9573,-.009;-4.5818,-2.0296,-.0138;-5.3948,-.8474,-.0201;-4.6125,.2347,-.0204;-3.3311,.6167,-.0168;-2.5419,1.7376,-.0172;-1.1765,1.8162,-.0124;-.3876,2.9986,-.013;1.0166,2.9113,-.0076;2.7501,1.6244,.0025;1.4199,-.4918,.0037;-2.5938,-2.8596,-.0042;-5.0939,-2.9894,-.0129;-6.4825,-.8689,-.024;-.8789,3.967,-.0175;1.6015,3.8264,-.0081;-1.1942,-.6141,-.0055; Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H2.d1.q2.m3 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6652,1.668,-.0016;.9301,.4777,-.0009;-.5024,.5112,-.0062;-2.5041,-.7223,-.01;-3.1979,-1.9573,-.009;-4.5818,-2.0296,-.0138;-5.3948,-.8474,-.0201;-4.6125,.2347,-.0204;-3.3311,.6167,-.0168;-2.5419,1.7376,-.0172;-1.1765,1.8162,-.0124;-.3876,2.9986,-.013;1.0166,2.9113,-.0076;2.7501,1.6244,.0025;1.4199,-.4918,.0037;-2.5938,-2.8596,-.0042;-5.0939,-2.9894,-.0129;-6.4825,-.8689,-.024;-.8789,3.967,-.0175;1.6015,3.8264,-.0081;-1.1942,-.6141,-.0055; acridine-H2.d1.q2.m3 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 12 13 19 20 1.399 1.4023 1.0858 1.4329 1.0862 1.4688 1.321 1.4165 1.5737 1.3143 1.3859 1.0859 1.4348 1.0878 1.3353 1.088 1.3371 1.3709 1.3676 1.4214 1.4069 1.0859 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.7527 119.3924 119.8549 120.3563 121.4966 118.1471 118.6608 120.2405 121.0987 118.9752 124.0417 116.9831 122.3149 116.8773 120.8078 121.5219 121.0737 117.4044 109.6214 123.3836 126.995 142.4622 105.1044 113.1514 141.7442 128.4401 114.0264 118.9676 127.006 120.1574 119.3863 120.4563 121.1052 119.8639 119.0309 126.3004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 11 3 12 13 19 13 19 1 20 1 20 -0.0002 179.9997 -180.0 -0.0001 0.0002 -179.9998 180.0 0.0 0.0 179.9999 -179.9999 0.0 -179.9997 0.0002 0.0004 -179.9997 179.9988 -0.0013 -0.0022 179.9979 179.9992 -0.0007 0.0012 -179.9985 179.9999 0.0002 179.9995 0.0009 0.0005 -179.9986 -179.9996 0.0013 0.0019 -179.9992 -179.999 0.0 -0.0037 179.9974 0.0021 -179.9984 -0.0011 179.9994 0.0009 -179.999 -0.0002 179.9995 179.9997 -0.0006 0.0 180.0 -179.9996 0.0004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00750 0.00903 0.01185 0.01282 0.01462 0.01549 0.01733 0.01829 0.02015 0.02171 0.02290 0.02381 0.02471 0.02564 0.02642 0.02689 0.02770 0.02953 0.04915 0.08880 0.09542 0.10975 0.11146 0.11492 0.11817 0.12460 0.12582 0.13203 0.14426 0.16185 0.17457 0.18680 0.19063 0.19117 0.21093 0.26276 0.28618 0.30156 0.33599 0.35321 0.35990 0.36058 0.36413 0.36499 0.36528 0.36568 0.36593 0.37813 0.39507 0.40479 0.43689 0.44668 0.47651 0.49742 0.53112 0.55180 0.58755 Angle between quadratic step and forces= 36.35 degrees. 1 2 3 0.00052511 0.00000116 0.00000000 0.00000047 0.00000012 0.00000012 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 2.64375 2.65005 2.05178 2.70786 2.05266 2.77566 2.49628 2.67688 2.97392 2.48376 2.61890 2.05200 2.71137 2.05573 2.52333 2.05594 2.52670 2.59062 2.58448 2.68611 2.65868 2.05213 2.05224 2.10753 2.08379 2.09186 2.10061 2.12052 2.06206 2.07102 2.09859 2.11357 2.07651 2.16494 2.04174 2.13480 2.03989 2.10849 2.12096 2.11314 2.04909 1.91325 2.15345 2.21648 2.48643 1.83442 1.97486 2.47390 2.24170 1.99014 2.07638 2.21667 2.09714 2.08368 2.10236 2.11369 2.09202 2.07748 2.20436 -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 0.00001 -3.14159 3.14157 -0.00002 -0.00004 3.14156 3.14158 -0.00001 0.00002 -3.14157 3.14159 0.00000 3.14158 0.00002 0.00001 -3.14157 -3.14159 0.00002 0.00003 -3.14158 -3.14157 0.00000 -0.00006 3.14155 0.00004 -3.14156 -0.00002 3.14158 0.00002 -3.14158 -0.00000 3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 -0.00003 0.00001 0.00001 -0.00010 0.00002 0.00036 0.00001 -0.00004 0.00017 0.00008 0.00006 0.00001 -0.00005 0.00001 0.00013 0.00000 0.00012 -0.00008 -0.00008 -0.00012 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00009 -0.00007 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00009 0.00001 -0.00009 0.00009 0.00019 -0.00007 -0.00006 0.00013 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00006 0.00003 -0.00062 0.00006 0.00206 -0.00025 -0.00036 0.00309 -0.00058 0.00039 0.00008 -0.00099 -0.00000 0.00097 0.00003 0.00010 -0.00107 -0.00059 -0.00057 0.00003 0.00006 0.00003 0.00005 -0.00014 0.00009 0.00020 -0.00020 0.00001 -0.00018 0.00094 -0.00076 -0.00053 0.00063 -0.00010 0.00047 -0.00033 -0.00015 -0.00030 -0.00051 0.00081 0.00156 -0.00024 -0.00132 -0.00155 0.00035 -0.00189 0.00154 0.00263 -0.00098 -0.00037 0.00136 0.00024 0.00005 -0.00029 0.00006 0.00016 -0.00022 0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00006 0.00005 -0.00004 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00006 0.00003 -0.00062 0.00006 0.00206 -0.00025 -0.00036 0.00309 -0.00058 0.00039 0.00008 -0.00099 -0.00000 0.00097 0.00003 0.00010 -0.00107 -0.00059 -0.00057 0.00003 0.00006 0.00003 0.00005 -0.00014 0.00009 0.00020 -0.00020 0.00001 -0.00018 0.00094 -0.00076 -0.00053 0.00063 -0.00010 0.00047 -0.00033 -0.00015 -0.00030 -0.00051 0.00081 0.00156 -0.00024 -0.00132 -0.00155 0.00035 -0.00189 0.00154 0.00263 -0.00098 -0.00037 0.00136 0.00024 0.00005 -0.00029 0.00006 0.00016 -0.00022 0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00006 0.00005 -0.00004 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 2.64367 2.64999 2.05181 2.70724 2.05272 2.77772 2.49604 2.67652 2.97701 2.48318 2.61929 2.05207 2.71038 2.05573 2.52430 2.05597 2.52680 2.58955 2.58389 2.68554 2.65871 2.05219 2.05227 2.10759 2.08365 2.09195 2.10081 2.12031 2.06206 2.07084 2.09954 2.11281 2.07598 2.16557 2.04164 2.13527 2.03957 2.10835 2.12065 2.11263 2.04990 1.91481 2.15321 2.21516 2.48489 1.83476 1.97298 2.47544 2.24433 1.98915 2.07600 2.21803 2.09738 2.08373 2.10207 2.11375 2.09218 2.07726 2.20546 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -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 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000056 0.002306 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.623193e-06 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 44 739.3473407011 21 21 21 1.00e+00 60 F 0.000000 1.399014 0.000000 2.456989 1.432936 0.000000 4.805900 3.637840 2.351222 0.000000 6.065657 4.792626 3.654981 1.416546 0.000000 7.259340 6.055427 4.805981 2.454812 1.385864 0.000000 7.494717 6.462222 5.077505 2.893373 2.461393 1.434794 0.000000 6.439229 5.547927 4.119350 2.315382 2.608871 2.264582 1.335287 0.000000 5.105742 4.263507 2.830663 1.573728 2.577415 2.926978 2.530255 1.337073 0.000000 4.207717 3.693594 2.379852 2.460165 3.752691 4.284090 3.849814 2.558486 1.370897 0.000000 2.845614 2.495932 1.468817 2.864641 4.280763 5.136766 4.988813 3.782417 2.465980 1.367647 0.000000 2.446325 2.844538 2.490020 4.280681 5.697211 6.547858 6.313739 5.048602 3.786523 2.496220 1.421428 0.000000 1.402347 2.435199 2.840425 5.059488 6.439345 7.466963 7.431947 6.233032 4.916107 3.747093 2.451365 1.406912 0.000000 1.085757 2.151073 3.437713 5.754411 6.943063 8.191979 8.511667 7.492559 6.164128 5.293233 3.931316 3.425449 2.159021 0.000000 2.173702 1.086220 2.168336 3.930863 4.844788 6.195687 6.824038 6.076056 4.878694 4.546112 3.474024 3.930684 3.426980 2.499464 0.000000 6.216001 4.853415 3.966922 2.139272 1.085870 2.154345 3.448883 3.694633 3.553645 4.597559 4.885901 6.259874 6.807281 6.975896 4.660141 0.000000 8.208368 6.950519 5.773750 3.441953 2.158775 1.087848 2.163066 3.259903 4.013889 5.371922 6.199975 7.616129 8.494539 9.100279 6.976298 2.503486 0.000000 8.533544 7.533965 6.137291 3.981111 3.460331 2.227136 1.087957 2.171404 3.483990 4.724621 5.946679 7.218387 8.398019 9.563332 7.911502 4.368710 2.534783 0.000000 3.429018 3.930422 3.476255 4.962903 6.361981 7.047776 6.600854 5.279127 4.151863 2.781313 2.171311 1.085942 2.169683 4.319493 5.016596 7.038744 8.133751 7.401740 0.000000 2.159318 3.415343 3.926418 6.127483 7.515620 8.516233 8.413791 7.177271 5.884962 4.640125 3.429033 2.154467 1.086001 2.483607 4.322014 7.893238 9.554234 9.348607 2.484408 0.000000 3.658486 2.388494 1.320976 1.314349 2.412180 3.671441 4.207031 3.522074 2.465996 2.710538 2.430382 3.701660 4.161325 4.535237 2.617068 2.645962 4.566128 5.294436 4.591975 5.247294 0.000000 C13H7N(2+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5795,.7958,0;-2.328,1.4211,0;-1.1275,.6387,0;1.2237,.6341,0;2.4635,1.3192,0;3.6784,.6523,0;3.7475,-.7808,0;2.5128,-1.2892,0;1.2223,-.9397,0;-.0387,-1.4775,0;-1.2411,-.8258,0;-2.5342,-1.416,0;-3.6823,-.6028,0;-4.479,1.4038,0;-2.2343,2.5032,0;2.4248,2.4043,-.0001;4.619,1.199,0;4.6838,-1.335,.0001;-2.626,-2.498,0;-4.6612,-1.0731,0;.053,1.2315,0; 2.3594616 0.4547295 0.3812523 1 -553.493678081 2.0746 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=915602404. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.73D-14 1.52D-09 XBig12= 2.91D+03 3.44D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.73D-14 1.52D-09 XBig12= 6.08D+02 3.57D+00. 63 vectors produced by pass 2 Test12= 2.73D-14 1.52D-09 XBig12= 2.13D+01 1.01D+00. 63 vectors produced by pass 3 Test12= 2.73D-14 1.52D-09 XBig12= 3.62D-01 1.49D-01. 63 vectors produced by pass 4 Test12= 2.73D-14 1.52D-09 XBig12= 2.23D-03 6.04D-03. 63 vectors produced by pass 5 Test12= 2.73D-14 1.52D-09 XBig12= 1.18D-05 4.33D-04. 59 vectors produced by pass 6 Test12= 2.73D-14 1.52D-09 XBig12= 5.23D-08 2.38D-05. 31 vectors produced by pass 7 Test12= 2.73D-14 1.52D-09 XBig12= 2.00D-10 1.21D-06. 3 vectors produced by pass 8 Test12= 2.73D-14 1.52D-09 XBig12= 7.51D-13 7.68D-08. 2 vectors produced by pass 9 Test12= 2.73D-14 1.52D-09 XBig12= 2.76D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 473 with 66 vectors. Isotropic polarizability for W= 0.000000 170.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.310 -1.427 135.708 0.000 -0.000 42.667 777.278 -33.446 323.417 0.000 -0.000 68.317 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 -0.00685 0.03511 0.02074 0.02175 0.01525 0.02229 -0.00268 0.12551 -0.00893 0.37843 -0.01096 0.04524 0.00207 -0.00028 -0.00307 -0.00289 -0.00059 0.00400 -0.00499 -0.00111 0.00203 -3.84985 19.73242 11.65865 12.22539 8.57208 12.52876 -1.50425 70.55046 -5.01868 212.71405 -6.16170 25.43158 1.16146 -0.62671 -6.87230 -6.46053 -1.30990 8.94034 -11.15507 -2.49130 0.32862 -1.37372 7.04102 4.16009 4.36232 3.05873 4.47057 -0.53675 25.17416 -1.79079 75.90166 -2.19865 9.07462 0.41444 -0.22363 -2.45221 -2.30528 -0.46741 3.19014 -3.98041 -0.88896 0.11726 -1.28417 6.58203 3.88891 4.07795 2.85934 4.17914 -0.50176 23.53310 -1.67405 70.95377 -2.05532 8.48306 0.38742 -0.20905 -2.29235 -2.15500 -0.43694 2.98218 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6.132579 14.120784 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3142 -1.1111 0.0000 1.7209 32.2416 -48.1147 -76.1017 -0.9720 0.0002 -0.0001 62.8999 -17.4564 -45.4435 -0.9720 0.0002 -0.0001 41.4206 5.3051 0.0000 -4.4724 -5.4176 0.0025 -1.3090 1.4056 -0.0002 -0.0012 -1050.7400 -493.4844 -74.1640 -34.0948 0.0061 13.4550 -0.0004 0.0001 -0.0001 -342.8264 -520.4505 -119.3420 -0.0020 -0.0001 0.3777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3-A -553.4936781 2.074558 0. 2.0024 4.046E-9 1.302E-4 0.1526861 0.1626535 30.8646012,2.9208962,-33.7854974,26.4124947,0.1597745,-0.0092922 C01 [X(C13H7N1)] -0.6696917 0.0995962 -0.0027115 0.4514172 0.0200981 0.0015258 0.2763855 -0.2146536 0.0016887 0.0007881 0.0007451 0.0188305 0.5185699 0.4392747 0.0004144 -0.1984188 0.3238532 -0.0014961 0.0022572 0.0008395 0.0579077 -0.7339434 -0.7642516 -0.0010074 -1.0388881 -0.188095 -0.0028287 -0.0002292 -0.0018398 0.1436133 0.2409374 -0.6638078 0.0023937 -0.5881833 0.4240912 -0.0030474 0.0021829 -0.0033409 0.1074056 -0.3913763 -0.3847987 -0.0003705 0.000785 0.0578328 -0.0001304 -0.0014662 -0.0015233 0.011637 0.2474929 0.3496218 -0.0001324 -0.0147539 0.09033 -0.0002841 0.0009098 0.0010485 0.0114765 0.322258 0.1311469 0.000509 -0.2872975 0.0284061 -0.0008921 0.0017134 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0.0002078 0.0008699 0.0002924 0.1902692 0.0612574 -0.0182254 -0.0001898 0.0103548 0.2098055 -0.0001996 -0.0002757 -0.000305 0.1275998 0.1554211 0.0379897 -0.0000636 0.0579675 0.1756578 0.0001172 -0.0001212 0.0000449 0.1428273 0.2001205 0.7308574 -0.0009357 1.0481029 0.0579244 0.0033082 -0.0018479 0.0021531 -0.1196693 280.5806611|88.2375568|189.4345302|0.6141368|-0.1004533|42.6691516 -0.000025993 -0.000025151 -0.000000142 -0.000097871 0.000100077 -0.000000842 0.000341107 -0.000403598 0.000002017 0.000047720 -0.000164596 -0.000001747 0.000056849 0.000065000 0.000000286 -0.000112437 0.000043022 0.000000224 0.000024135 -0.000163371 -0.000001489 -0.000087195 0.000104684 0.000001328 -0.000086859 0.000297242 -0.000001360 0.000159325 -0.000289007 0.000002331 -0.000263502 0.000603027 -0.000002892 -0.000026745 -0.000167827 -0.000000120 0.000025653 -0.000008933 0.000000289 0.000009884 -0.000010588 0.000000089 0.000012205 -0.000015965 0.000000213 0.000003319 -0.000014768 0.000000964 0.000010343 -0.000018894 -0.000000196 -0.000003127 -0.000003190 0.000000074 0.000006629 0.000023871 0.000000187 -0.000008061 0.000019475 -0.000000088 0.000014621 0.000029491 0.000000876 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:1.6652,1.668,-.0016;.9301,.4777,-.0009;-.5024,.5112,-.0062;-2.5041,-.7223,-.01;-3.1979,-1.9573,-.009;-4.5818,-2.0296,-.0138;-5.3948,-.8474,-.0201;-4.6125,.2347,-.0204;-3.3311,.6167,-.0168;-2.5419,1.7376,-.0172;-1.1765,1.8162,-.0124;-.3876,2.9986,-.013;1.0166,2.9113,-.0076;2.7501,1.6244,.0025;1.4199,-.4918,.0037;-2.5938,-2.8596,-.0042;-5.0939,-2.9894,-.0129;-6.4825,-.8689,-.024;-.8789,3.967,-.0175;1.6015,3.8264,-.0081;-1.1942,-.6141,-.0055; 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:1.6652,1.668,-.0016;.9301,.4777,-.0009;-.5024,.5112,-.0062;-2.5041,-.7223,-.01;-3.1979,-1.9573,-.009;-4.5818,-2.0296,-.0138;-5.3948,-.8474,-.0201;-4.6125,.2347,-.0204;-3.3311,.6167,-.0168;-2.5419,1.7376,-.0172;-1.1765,1.8162,-.0124;-.3876,2.9986,-.013;1.0166,2.9113,-.0076;2.7501,1.6244,.0025;1.4199,-.4918,.0037;-2.5938,-2.8596,-.0042;-5.0939,-2.9894,-.0129;-6.4825,-.8689,-.024;-.8789,3.967,-.0175;1.6015,3.8264,-.0081;-1.1942,-.6141,-.0055; chk=acridine-H2.d1.q2.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.d1.q2.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d1.q2.m3.chk" Charge = 2 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 44 739.3473407011 21 21 21 1.00e+00 60 F 0.000000 1.399014 0.000000 2.456989 1.432936 0.000000 4.805900 3.637840 2.351222 0.000000 6.065657 4.792626 3.654981 1.416546 0.000000 7.259340 6.055427 4.805981 2.454812 1.385864 0.000000 7.494717 6.462222 5.077505 2.893373 2.461393 1.434794 0.000000 6.439229 5.547927 4.119350 2.315382 2.608871 2.264582 1.335287 0.000000 5.105742 4.263507 2.830663 1.573728 2.577415 2.926978 2.530255 1.337073 0.000000 4.207717 3.693594 2.379852 2.460165 3.752691 4.284090 3.849814 2.558486 1.370897 0.000000 2.845614 2.495932 1.468817 2.864641 4.280763 5.136766 4.988813 3.782417 2.465980 1.367647 0.000000 2.446325 2.844538 2.490020 4.280681 5.697211 6.547858 6.313739 5.048602 3.786523 2.496220 1.421428 0.000000 1.402347 2.435199 2.840425 5.059488 6.439345 7.466963 7.431947 6.233032 4.916107 3.747093 2.451365 1.406912 0.000000 1.085757 2.151073 3.437713 5.754411 6.943063 8.191979 8.511667 7.492559 6.164128 5.293233 3.931316 3.425449 2.159021 0.000000 2.173702 1.086220 2.168336 3.930863 4.844788 6.195687 6.824038 6.076056 4.878694 4.546112 3.474024 3.930684 3.426980 2.499464 0.000000 6.216001 4.853415 3.966922 2.139272 1.085870 2.154345 3.448883 3.694633 3.553645 4.597559 4.885901 6.259874 6.807281 6.975896 4.660141 0.000000 8.208368 6.950519 5.773750 3.441953 2.158775 1.087848 2.163066 3.259903 4.013889 5.371922 6.199975 7.616129 8.494539 9.100279 6.976298 2.503486 0.000000 8.533544 7.533965 6.137291 3.981111 3.460331 2.227136 1.087957 2.171404 3.483990 4.724621 5.946679 7.218387 8.398019 9.563332 7.911502 4.368710 2.534783 0.000000 3.429018 3.930422 3.476255 4.962903 6.361981 7.047776 6.600854 5.279127 4.151863 2.781313 2.171311 1.085942 2.169683 4.319493 5.016596 7.038744 8.133751 7.401740 0.000000 2.159318 3.415343 3.926418 6.127483 7.515620 8.516233 8.413791 7.177271 5.884962 4.640125 3.429033 2.154467 1.086001 2.483607 4.322014 7.893238 9.554234 9.348607 2.484408 0.000000 3.658486 2.388494 1.320976 1.314349 2.412180 3.671441 4.207031 3.522074 2.465996 2.710538 2.430382 3.701660 4.161325 4.535237 2.617068 2.645962 4.566128 5.294436 4.591975 5.247294 0.000000 C13H7N(2+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5795,.7958,0;-2.328,1.4211,0;-1.1275,.6387,0;1.2237,.6341,0;2.4635,1.3192,0;3.6784,.6523,0;3.7475,-.7808,0;2.5128,-1.2892,0;1.2223,-.9397,0;-.0387,-1.4775,0;-1.2411,-.8258,0;-2.5342,-1.416,0;-3.6823,-.6028,0;-4.479,1.4038,0;-2.2343,2.5032,0;2.4248,2.4043,-.0001;4.619,1.199,0;4.6838,-1.335,.0001;-2.626,-2.498,0;-4.6612,-1.0731,0;.053,1.2315,0; 2.3594616 0.4547295 0.3812523 17 -553.641151516 2.0715 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 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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)|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) GINC-MOLIBDENO ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d1.q2.m3 2 3 Version=EM64L-G16RevB.01 State=3-A HF=-553.6411515 S2=2.071545 S2-1=0. S2A=2.002248 RMSD=8.288e-09 Dipole=-0.6732728,0.1012564,-0.0027295 Quadrupole=31.1654714,2.9026117,-34.0680831,26.5792194,0.1614225,-0.0094444 PG=C01[X(C13H7N1)] 0 1.6651849174 1.6680195175 -0.001602612 0 0.9300981803 0.4776884683 -0.0008655682 0 -0.5024353828 0.5112148607 -0.006205727 0 -2.5041318315 -0.7222530953 -0.0099609611 0 -3.1978581587 -1.9573014909 -0.0089559716 0 -4.5818246167 -2.0296480505 -0.0137739749 0 -5.3947786001 -0.8474043734 -0.0201092006 0 -4.6124710195 0.2347172138 -0.0204065303 0 -3.3311139963 0.6166543933 -0.0168359615 0 -2.5419277435 1.7376106063 -0.0171973986 0 -1.1765482412 1.8161885271 -0.0124315929 0 -0.3876159385 2.9985775209 -0.0129524783 0 1.0165783773 2.9113420118 -0.007560944 0 2.7500564875 1.624360167 0.0024940675 0 1.4199456106 -0.4917973157 0.0037180673 0 -2.5938037724 -2.8596371861 -0.0041871902 0 -5.0939080019 -2.9894307525 -0.0128723952 0 -6.4825172119 -0.8688725172 -0.023983852 0 -0.8789440281 3.9670018779 -0.0175486959 0 1.6014632355 3.8263873199 -0.0080580496 0 -1.1942459157 -0.614119133 -0.0054990311