Gaussian 16 GINC-CIBELES05 ZGHIDA acridine-H2.a4.q3.m2 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 45 245 (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 2 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;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.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.a4.q3.m2.gjf-178209/Gau-29492.inp" -scrdir="/temporal/zghida/acridine-H2.a4.q3.m2.gjf-178209/" chk=acridine-H2.a4.q3.m2.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.a4.q3.m2 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 6 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 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 1.4258 1.1 1.3646 1.1 1.4328 1.1005 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 5 5 7 6 6 8 7 7 9 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 6 6 6 7 7 7 8 8 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 7 16 16 8 17 17 9 18 18 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 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 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 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 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 5 5 6 6 6 6 7 7 7 7 8 8 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 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 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 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 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 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -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 441 245 736.1745772359 21 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01683 0.01686 0.01697 0.01716 0.01740 0.01764 0.01925 0.01959 0.01987 0.02000 0.02026 0.02109 0.02115 0.02139 0.02204 0.02228 0.02323 0.02343 0.09336 0.12654 0.15964 0.16000 0.16001 0.16003 0.16048 0.16246 0.18668 0.21956 0.22376 0.22789 0.22974 0.24408 0.25042 0.27063 0.29785 0.31064 0.33629 0.33635 0.33651 0.33681 0.33684 0.33695 0.33814 0.37325 0.39233 0.40174 0.41021 0.41489 0.42180 0.42987 0.44923 0.46617 0.47677 0.49423 0.50911 0.56399 0.64647 -1.19053701e-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 2.67872 2.62992 2.05785 2.73959 2.06271 2.77723 2.48637 2.54941 2.93227 2.52811 2.54397 2.69096 2.07205 2.67905 2.06341 2.66258 2.06005 2.59617 2.61042 2.66102 2.74018 2.06068 2.05973 2.09393 2.08635 2.10291 2.10456 2.11815 2.06048 2.07441 2.07336 2.13541 1.79311 2.32760 2.16248 2.50543 1.92220 2.20435 2.15664 2.09886 2.06614 2.11818 2.11472 2.08880 2.07967 2.13205 1.87834 2.27279 2.29871 1.97456 2.07896 2.22967 2.09622 2.10350 2.08347 2.11830 2.10143 2.06346 2.11687 0.00001 -3.14153 -3.14159 0.00006 -0.00002 3.14158 3.14158 -0.00001 0.00000 -3.14157 3.14154 -0.00003 3.14158 -0.00000 -0.00003 3.14156 -3.14156 0.00006 0.00006 -3.14155 -0.00003 3.14159 3.14158 0.00001 3.14157 -0.00005 -0.00005 3.14157 0.00001 -3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00001 3.14157 -3.14159 -0.00002 0.00002 -3.14155 -0.00001 3.14158 -0.00001 3.14156 3.14159 -0.00002 0.00002 -3.14158 -3.14155 0.00003 -0.00005 -0.00001 -0.00000 0.00018 -0.00001 0.00015 -0.00001 -0.00008 -0.00029 0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00012 -0.00001 -0.00001 0.00005 -0.00010 0.00027 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00005 -0.00004 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00003 0.00001 0.00006 0.00001 -0.00008 0.00010 -0.00013 0.00000 0.00012 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 0.00000 -0.00003 0.00086 -0.00003 -0.00024 -0.00049 0.00036 -0.00071 -0.00022 0.00003 -0.00003 0.00003 -0.00016 -0.00004 0.00044 -0.00006 -0.00016 0.00030 -0.00012 0.00049 -0.00005 -0.00002 0.00003 0.00016 -0.00019 -0.00002 0.00050 -0.00049 -0.00015 0.00008 0.00008 -0.00014 0.00026 -0.00012 -0.00009 0.00019 -0.00047 0.00028 -0.00019 -0.00000 0.00019 -0.00005 0.00029 -0.00024 0.00028 0.00008 -0.00036 0.00004 -0.00033 0.00026 0.00007 -0.00021 0.00013 0.00008 0.00010 0.00000 -0.00010 0.00024 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00005 0.00001 -0.00001 0.00004 0.00002 -0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00052 0.00014 -0.00064 -0.00037 0.00031 0.00004 0.00004 -0.00000 -0.00001 -0.00001 0.00009 -0.00001 0.00002 0.00003 -0.00030 0.00034 0.00001 0.00000 -0.00004 -0.00000 0.00004 0.00001 -0.00002 0.00001 0.00004 0.00004 -0.00008 -0.00001 -0.00005 0.00007 0.00013 -0.00001 -0.00001 0.00001 -0.00009 0.00005 0.00004 -0.00017 0.00003 0.00014 0.00015 0.00002 -0.00017 0.00019 -0.00018 -0.00012 0.00030 0.00003 0.00014 -0.00017 0.00007 0.00006 -0.00013 -0.00002 0.00004 -0.00005 0.00003 -0.00006 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00008 0.00005 0.00000 0.00003 0.00000 0.00008 0.00006 -0.00009 -0.00015 -0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00013 0.00003 -0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00004 0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00040 -0.00001 -0.00002 0.00090 -0.00004 0.00029 -0.00035 -0.00028 -0.00108 0.00009 0.00007 0.00002 0.00003 -0.00016 -0.00005 0.00054 -0.00007 -0.00015 0.00033 -0.00042 0.00083 -0.00005 -0.00002 -0.00001 0.00015 -0.00015 -0.00000 0.00048 -0.00047 -0.00011 0.00012 -0.00000 -0.00016 0.00021 -0.00005 0.00004 0.00018 -0.00048 0.00029 -0.00028 0.00005 0.00023 -0.00022 0.00032 -0.00010 0.00043 0.00010 -0.00054 0.00024 -0.00051 0.00014 0.00037 -0.00018 0.00027 -0.00009 0.00017 0.00006 -0.00023 0.00022 0.00002 -0.00006 0.00001 -0.00006 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00006 0.00005 0.00002 0.00002 0.00000 0.00006 0.00004 -0.00007 -0.00011 -0.00005 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00009 0.00004 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00002 2.67832 2.62991 2.05782 2.74050 2.06267 2.77752 2.48602 2.54913 2.93119 2.52820 2.54404 2.69097 2.07208 2.67888 2.06336 2.66312 2.05999 2.59602 2.61076 2.66060 2.74101 2.06063 2.05971 2.09392 2.08650 2.10276 2.10455 2.11863 2.06000 2.07430 2.07348 2.13541 1.79296 2.32780 2.16243 2.50548 1.92238 2.20387 2.15693 2.09857 2.06619 2.11842 2.11450 2.08912 2.07957 2.13249 1.87844 2.27226 2.29895 1.97404 2.07910 2.23004 2.09604 2.10377 2.08338 2.11846 2.10149 2.06323 2.11710 0.00003 -3.14158 -3.14157 -0.00000 -0.00003 3.14156 3.14158 -0.00002 -0.00002 3.14156 -3.14159 -0.00001 -3.14158 0.00000 0.00003 -3.14158 3.14156 -0.00005 0.00001 -3.14156 0.00000 -3.14158 3.14158 -0.00001 -3.14158 0.00004 -0.00001 3.14157 0.00001 3.14159 -3.14158 0.00001 -0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14158 -3.14159 -0.00001 -0.00001 3.14159 0.00000 -3.14157 0.00001 -3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000054 0.001002 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.910635e-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 6 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 12 13 19 20 1.4175 1.3917 1.089 1.4497 1.0915 1.4696 1.3157 1.3491 1.5517 1.3378 1.3462 1.424 1.0965 1.4177 1.0919 1.409 1.0901 1.3738 1.3814 1.4081 1.45 1.0905 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0003|-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 5 5 7 6 6 8 7 7 9 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 6 6 6 7 7 7 8 8 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 7 16 16 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 119.9733 119.5388 120.4879 120.5821 121.3613 118.0566 118.855 118.7948 122.3502 102.7378 133.3615 123.9007 143.5507 110.1338 126.3 123.5662 120.2558 118.3812 121.363 121.1644 119.6795 119.1561 122.1576 107.6209 130.2214 131.7065 113.1337 119.1156 127.7507 120.1046 120.5216 119.3738 121.3694 120.4031 118.2275 121.288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 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 5 5 6 6 6 6 7 7 7 7 8 8 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 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 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 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 0.0008 -179.9962 -179.9996 0.0034 -0.0014 179.9991 179.999 -0.0005 0.0 180.0014 -180.0029 -0.0015 -180.0005 -0.0002 -0.0019 -180.0016 180.002 0.0034 0.0032 -179.9978 -0.0015 -180.0003 179.9995 0.0006 -180.0016 -0.0028 -0.0029 179.9984 0.0004 180.0005 -180.0008 -0.0008 0.0003 180.0006 -179.9997 0.0005 0.0003 179.9989 -180.0 -0.0014 0.001 180.0023 -0.0004 -180.0007 -0.0003 -180.0016 179.9999 -0.0014 0.0012 -179.9993 -179.9975 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3.64249 3.66640 3.71961 3.85970 3.89177 3.91008 3.99637 4.03272 4.22181 4.34190 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0E-4 -3.0E-4 1.0 0.6343 0.7731 2.0E-4 0.7731 -0.6343 -1.0E-4 -0.006 6.0E-4 0.0054 -0.801 0.082 0.719 -0.286 0.029 0.257 -0.267 0.027 0.24 1 C 13 0.0 0.0 1.0 0.7565 0.654 -0.0 -0.654 0.7565 -0.0 -0.1374 0.0605 0.0769 -18.434 8.117 10.317 -6.578 2.896 3.681 -6.149 2.707 3.441 2 C 13 0.0 -0.0 1.0 0.9999 0.0108 -0.0 -0.0108 0.9999 0.0 -0.0694 -0.013 0.0823 -9.308 -1.738 11.046 -3.321 -0.62 3.942 -3.105 -0.58 3.685 3 C 13 -0.0 0.0 1.0 0.2842 0.9588 0.0 0.9588 -0.2842 0.0 -0.0606 -0.0039 0.0645 -8.133 -0.523 8.656 -2.902 -0.187 3.089 -2.713 -0.174 2.887 4 C 13 0.98 0.199 0.0 -0.0 -0.0 1.0 -0.199 0.98 0.0 -0.2524 -0.049 0.3014 -33.871 -6.572 40.443 -12.086 -2.345 14.431 -11.298 -2.192 13.49 5 C 13 -0.0 0.0 1.0 0.5165 0.8563 -0.0 0.8563 -0.5165 1.0E-4 -0.0551 0.0175 0.0377 -7.4 2.343 5.058 -2.641 0.836 1.805 -2.468 0.781 1.687 6 C 13 0.9963 0.0857 0.0 -0.0857 0.9963 0.0 -0.0 -0.0 1.0 -0.04 -0.0142 0.0542 -5.365 -1.91 7.276 -1.914 -0.682 2.596 -1.79 -0.637 2.427 7 C 13 -0.1084 0.9941 0.0 0.9941 0.1084 0.0 0.0 -0.0 1.0 -0.0595 -0.0241 0.0836 -7.99 -3.233 11.223 -2.851 -1.154 4.005 -2.665 -1.078 3.744 8 C 13 -0.1055 0.9944 1.0E-4 -0.0 -1.0E-4 1.0 0.9944 0.1055 0.0 -0.0716 -0.0356 0.1072 -9.614 -4.776 14.39 -3.431 -1.704 5.135 -3.207 -1.593 4.8 9 C 13 0.9977 0.0675 0.0 0.0 -0.0 1.0 -0.0675 0.9977 0.0 -0.4839 -0.3181 0.802 -64.938 -42.687 107.626 -23.172 -15.232 38.403 -21.661 -14.239 35.9 10 C 13 -1.0E-4 -2.0E-4 1.0 0.5733 0.8193 2.0E-4 0.8193 -0.5733 -0.0 -0.0311 -0.0286 0.0597 -4.176 -3.84 8.016 -1.49 -1.37 2.86 -1.393 -1.281 2.674 11 C 13 0.0 0.0 1.0 -0.1535 0.9882 -0.0 0.9882 0.1535 -0.0 -0.1493 0.0531 0.0962 -20.033 7.127 12.906 -7.148 2.543 4.605 -6.682 2.377 4.305 12 C 13 0.0 -2.0E-4 1.0 -0.1182 0.993 2.0E-4 0.993 0.1182 0.0 -0.0098 0.002 0.0079 -1.318 0.264 1.053 -0.47 0.094 0.376 -0.44 0.088 0.351 13 C 13 0.9758 0.2188 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.2188 0.9758 -0.0 -0.0019 4.0E-4 0.0016 -1.027 0.2 0.827 -0.366 0.071 0.295 -0.343 0.067 0.276 14 H 1 0.0875 0.9962 -1.0E-4 0.0 1.0E-4 1.0 0.9962 -0.0875 -0.0 -0.008 -5.0E-4 0.0086 -4.28 -0.291 4.571 -1.527 -0.104 1.631 -1.428 -0.097 1.525 15 H 1 -0.0 -1.0E-4 1.0 -0.0169 0.9999 1.0E-4 0.9999 0.0169 0.0 -0.0053 -0.003 0.0083 -2.812 -1.609 4.421 -1.003 -0.574 1.578 -0.938 -0.537 1.475 16 H 1 0.2312 0.9729 0.0 -0.0 -0.0 1.0 0.9729 -0.2312 0.0 -0.0056 -0.0042 0.0098 -2.985 -2.245 5.23 -1.065 -0.801 1.866 -0.996 -0.749 1.744 17 H 1 -0.0 0.0 1.0 0.799 0.6013 0.0 -0.6013 0.799 -0.0 -0.0078 4.0E-4 0.0074 -4.146 0.219 3.927 -1.479 0.078 1.401 -1.383 0.073 1.31 18 H 1 -0.1602 0.9871 -1.0E-4 -0.0 1.0E-4 1.0 0.9871 0.1602 -0.0 -0.0136 -0.0052 0.0188 -7.231 -2.79 10.021 -2.58 -0.995 3.576 -2.412 -0.931 3.343 19 H 1 0.9757 0.219 2.0E-4 -2.0E-4 -1.0E-4 1.0 -0.219 0.9757 0.0 -8.0E-4 -0.0 8.0E-4 -0.407 -0.008 0.415 -0.145 -0.003 0.148 -0.136 -0.003 0.138 20 H 1 -0.9018 1.5349 -0.0001 1.7802 79.4923 -35.5122 -72.7807 2.1344 0.0001 0.0000 89.0925 -25.9120 -63.1805 2.1344 0.0001 0.0000 -41.2741 13.6203 -0.0000 6.6052 -5.4954 -0.0040 2.0322 -0.8486 -0.0002 0.0007 -315.2535 -429.0324 -69.2697 57.2845 0.0057 -7.7184 -0.0006 0.0001 -0.0001 -231.6781 -499.2551 -111.7415 0.0006 0.0002 -0.0719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -552.8665514 0.875161 0. 0.759316 8.612E-9 1.134E-4 44.8139094,2.1583865,-46.9722959,37.0856873,0.2224784,-0.0185487 C01 [X(C13H7N1)] -0.6029859 0.3562897 -0.0034124 -0.000033426 -0.000029231 -0.000001303 0.000246330 0.000082307 0.000005126 -0.000095491 -0.000226380 0.000003163 -0.000282435 0.000151292 0.000002170 0.000055172 0.000080573 -0.000001995 -0.000019905 0.000002862 0.000001659 -0.000027352 0.000010442 -0.000000397 -0.000136907 0.000071020 -0.000000117 0.000283121 -0.000297457 0.000001047 -0.000037465 -0.000150608 -0.000000372 0.000026006 0.000384506 -0.000001909 -0.000318258 -0.000067806 -0.000002280 0.000291827 -0.000047030 0.000000514 -0.000004388 0.000004996 0.000000303 -0.000034681 -0.000009934 -0.000001902 0.000023347 -0.000014342 -0.000000173 0.000009466 -0.000005191 0.000000067 0.000016026 -0.000007043 -0.000000151 0.000018292 -0.000000014 0.000001080 -0.000016787 0.000003856 0.000000168 0.000037509 0.000063182 -0.000004698 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:1.7211,1.7021,-.0013;.9972,.4833,-.0001;-.4525,.4866,-.0055;-2.4255,-.7202,-.0089;-3.3106,-1.7385,-.009;-4.6246,-2.0311,-.013;-5.3936,-.8326,-.0196;-4.7487,.4299,-.0212;-3.3434,.5308,-.0163;-2.5337,1.6407,-.0168;-1.1589,1.7753,-.0122;-.4094,2.9675,-.0132;1.0397,2.9155,-.0077;2.8098,1.6798,.0028;1.5084,-.4811,.0049;-5.0661,-3.0347,-.0114;-6.4824,-.9146,-.0234;-5.3467,1.3414,-.0263;-.9099,3.9363,-.0181;1.5893,3.8568,-.0086;-1.0889,-.665,-.0041; Gaussian 16 GINC-CIBELES05 ZGHIDA acridine-H2.a4.q3.m2 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:1.7211,1.7021,-.0013;.9972,.4833,-.0001;-.4525,.4866,-.0055;-2.4255,-.7202,-.0089;-3.3106,-1.7385,-.009;-4.6246,-2.0311,-.013;-5.3936,-.8326,-.0196;-4.7487,.4299,-.0212;-3.3434,.5308,-.0163;-2.5337,1.6407,-.0168;-1.1589,1.7753,-.0122;-.4094,2.9675,-.0132;1.0397,2.9155,-.0077;2.8098,1.6798,.0028;1.5084,-.4811,.0049;-5.0661,-3.0347,-.0114;-6.4824,-.9146,-.0234;-5.3467,1.3414,-.0263;-.9099,3.9363,-.0181;1.5893,3.8568,-.0086;-1.0889,-.665,-.0041; acridine-H2.a4.q3.m2 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 2 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 6 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 12 13 19 20 1.4175 1.3917 1.089 1.4497 1.0915 1.4696 1.3157 1.3491 1.5517 1.3378 1.3462 1.424 1.0965 1.4177 1.0919 1.409 1.0901 1.3738 1.3814 1.4081 1.45 1.0905 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 6 6 8 7 7 9 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 6 6 6 7 7 7 8 8 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 7 16 16 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 119.9733 119.5388 120.4879 120.5821 121.3613 118.0566 118.855 118.7948 122.3502 102.7378 133.3615 123.9007 143.5507 110.1338 126.3 123.5662 120.2558 118.3812 121.363 121.1644 119.6795 119.1561 122.1576 107.6209 130.2214 131.7065 113.1337 119.1156 127.7507 120.1046 120.5216 119.3738 121.3694 120.4031 118.2275 121.288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 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 5 5 6 6 6 6 7 7 7 7 8 8 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 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 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 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 0.0008 -179.9962 -179.9996 0.0034 -0.0014 179.9991 179.999 -0.0005 0.0 -179.9986 179.9971 -0.0015 179.9995 -0.0002 -0.0019 179.9984 -179.998 0.0034 0.0032 -179.9978 -0.0015 179.9997 179.9995 0.0006 179.9984 -0.0028 -0.0029 179.9984 0.0004 -179.9995 179.9992 -0.0008 0.0003 -179.9994 -179.9997 0.0005 0.0003 179.9989 -180.0 -0.0014 0.001 -179.9977 -0.0004 179.9993 -0.0003 179.9984 179.9999 -0.0014 0.0012 -179.9993 -179.9975 0.002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00607 0.00853 0.00923 0.00993 0.01238 0.01312 0.01410 0.01792 0.01941 0.02210 0.02364 0.02474 0.02543 0.02672 0.02801 0.02851 0.02909 0.03099 0.04832 0.08689 0.09890 0.10519 0.11413 0.11624 0.11999 0.12409 0.12613 0.13037 0.14967 0.15584 0.16318 0.17595 0.18441 0.18860 0.20950 0.21779 0.27033 0.29264 0.32666 0.33925 0.34723 0.35105 0.35259 0.35494 0.35621 0.35689 0.35773 0.35938 0.36823 0.38469 0.39600 0.42471 0.45139 0.46934 0.49264 0.54433 0.56905 Angle between quadratic step and forces= 26.92 degrees. 1 2 0.00033619 0.00000026 0.00000010 0.00000003 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 2.67872 2.62992 2.05785 2.73959 2.06271 2.77723 2.48637 2.54941 2.93227 2.52811 2.54397 2.69096 2.07205 2.67905 2.06341 2.66258 2.06005 2.59617 2.61042 2.66102 2.74018 2.06068 2.05973 2.09393 2.08635 2.10291 2.10456 2.11815 2.06048 2.07441 2.07336 2.13541 1.79311 2.32760 2.16248 2.50543 1.92220 2.20435 2.15664 2.09886 2.06614 2.11818 2.11472 2.08880 2.07967 2.13205 1.87834 2.27279 2.29871 1.97456 2.07896 2.22967 2.09622 2.10350 2.08347 2.11830 2.10143 2.06346 2.11687 0.00001 -3.14153 -3.14159 0.00006 -0.00002 3.14158 3.14158 -0.00001 0.00000 -3.14157 3.14154 -0.00003 3.14158 -0.00000 -0.00003 3.14156 -3.14156 0.00006 0.00006 -3.14155 -0.00003 3.14159 3.14158 0.00001 3.14157 -0.00005 -0.00005 3.14157 0.00001 -3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00001 3.14157 -3.14159 -0.00002 0.00002 -3.14155 -0.00001 3.14158 -0.00001 3.14156 3.14159 -0.00002 0.00002 -3.14158 -3.14155 0.00003 -0.00005 -0.00001 -0.00000 0.00018 -0.00001 0.00015 -0.00001 -0.00008 -0.00029 0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00012 -0.00001 -0.00001 0.00005 -0.00010 0.00027 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00005 -0.00004 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00003 0.00001 0.00006 0.00001 -0.00008 0.00010 -0.00013 0.00000 0.00012 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00003 -0.00001 0.00100 -0.00001 0.00105 -0.00062 -0.00042 -0.00268 0.00102 0.00006 0.00012 0.00003 -0.00029 -0.00004 0.00077 -0.00009 0.00007 0.00044 -0.00097 0.00134 -0.00002 0.00001 -0.00008 0.00020 -0.00012 0.00007 0.00048 -0.00054 -0.00012 0.00001 0.00011 -0.00002 -0.00017 0.00019 0.00018 -0.00018 -0.00016 0.00034 -0.00023 -0.00011 0.00033 -0.00041 0.00037 0.00004 0.00065 0.00055 -0.00120 -0.00004 -0.00068 0.00001 0.00067 -0.00016 0.00050 -0.00035 0.00027 0.00017 -0.00044 -0.00013 -0.00001 -0.00007 -0.00001 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00005 0.00003 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00006 -0.00006 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00005 0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00061 -0.00003 -0.00001 0.00100 -0.00001 0.00105 -0.00062 -0.00042 -0.00268 0.00102 0.00006 0.00012 0.00003 -0.00029 -0.00004 0.00077 -0.00009 0.00007 0.00044 -0.00097 0.00134 -0.00002 0.00001 -0.00008 0.00020 -0.00012 0.00007 0.00048 -0.00054 -0.00012 0.00001 0.00011 -0.00002 -0.00017 0.00019 0.00018 -0.00018 -0.00016 0.00034 -0.00023 -0.00011 0.00033 -0.00041 0.00037 0.00004 0.00065 0.00055 -0.00120 -0.00004 -0.00068 0.00001 0.00067 -0.00016 0.00050 -0.00035 0.00027 0.00017 -0.00044 -0.00013 -0.00001 -0.00007 -0.00001 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00005 0.00003 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00006 -0.00006 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00005 0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 2.67811 2.62989 2.05784 2.74059 2.06270 2.77828 2.48575 2.54899 2.92959 2.52912 2.54402 2.69108 2.07208 2.67875 2.06337 2.66336 2.05997 2.59623 2.61086 2.66005 2.74152 2.06066 2.05974 2.09385 2.08654 2.10279 2.10462 2.11863 2.05993 2.07429 2.07337 2.13552 1.79309 2.32743 2.16266 2.50561 1.92202 2.20419 2.15698 2.09863 2.06603 2.11852 2.11431 2.08917 2.07971 2.13271 1.87889 2.27159 2.29867 1.97388 2.07897 2.23034 2.09606 2.10400 2.08312 2.11857 2.10160 2.06302 2.11675 -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 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 -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 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| 0.000291 0.000054 0.001689 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.144220e-06 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 6 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 12 13 19 20 1.4175 1.3917 1.089 1.4497 1.0915 1.4696 1.3157 1.3491 1.5517 1.3378 1.3462 1.424 1.0965 1.4177 1.0919 1.409 1.0901 1.3738 1.3814 1.4081 1.45 1.0905 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0003|-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 5 5 7 6 6 8 7 7 9 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 6 6 6 7 7 7 8 8 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 7 16 16 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 119.9733 119.5388 120.4879 120.5821 121.3613 118.0566 118.855 118.7948 122.3502 102.7378 133.3615 123.9007 143.5507 110.1338 126.3 123.5662 120.2558 118.3812 121.363 121.1644 119.6795 119.1561 122.1576 107.6209 130.2214 131.7065 113.1337 119.1156 127.7507 120.1046 120.5216 119.3738 121.3694 120.4031 118.2275 121.288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 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 5 5 6 6 6 6 7 7 7 7 8 8 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 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 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 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 0.0008 180.0038 180.0004 0.0034 -0.0014 179.9991 -180.001 -0.0005 0.0 -179.9986 -180.0029 -0.0015 -180.0005 -0.0002 -0.0019 179.9984 180.002 0.0034 0.0032 -179.9978 -0.0015 -180.0003 -180.0005 0.0006 179.9984 -0.0028 -0.0029 179.9984 0.0004 -179.9995 -180.0008 -0.0008 0.0003 180.0006 180.0003 0.0005 0.0003 179.9989 180.0 -0.0014 0.001 -179.9977 -0.0004 -180.0007 -0.0003 -180.0016 179.9999 -0.0014 0.0012 -179.9993 180.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 44 735.8911937684 21 21 21 1.00e+00 60 F 0.000000 1.417518 0.000000 2.490411 1.449729 0.000000 4.802324 3.628182 2.312829 0.000000 6.095493 4.846975 3.622039 1.349091 0.000000 7.362356 6.158464 4.872847 2.560097 1.346209 0.000000 7.552761 6.524902 5.114168 2.970216 2.271506 1.423992 0.000000 6.593767 5.746211 4.296611 2.592350 2.601992 2.464136 1.417690 0.000000 5.198188 4.340864 2.891217 1.551690 2.269564 2.864427 2.462205 1.408979 0.000000 4.255254 3.715735 2.379760 2.363430 3.467329 4.225385 3.781080 2.524394 1.373832 0.000000 2.880943 2.513563 1.469647 2.798633 4.120261 5.147805 4.973372 3.833714 2.514132 1.381377 0.000000 2.477979 2.854720 2.481261 4.202854 5.528337 6.538593 6.267622 5.026847 3.813848 2.504571 1.408149 0.000000 1.391692 2.432554 2.850702 5.022614 6.370587 7.520172 7.445552 6.299570 4.989817 3.793982 2.476655 1.450039 0.000000 1.088966 2.171925 3.473750 5.759301 7.010280 8.309122 8.579590 7.661266 6.259612 5.343693 3.969899 3.467238 2.158808 0.000000 2.193473 1.091541 2.186723 3.941239 4.980338 6.325856 6.911012 6.323175 4.956251 4.565173 3.493721 3.945956 3.428786 2.522512 0.000000 8.276702 7.010033 5.803863 3.511343 2.182266 1.096482 2.226343 3.479163 3.959947 5.317233 6.197037 7.596801 8.525641 9.179202 7.053079 0.000000 8.610783 7.609166 6.190583 4.061570 3.277141 2.167531 1.091910 2.193956 3.455863 4.703444 5.964577 7.207805 8.441134 9.647694 8.002643 2.549695 0.000000 7.077018 6.401672 4.968272 3.575437 3.692115 3.448965 2.174560 1.090133 2.161073 2.828887 4.210231 5.198163 6.577533 8.163577 7.093274 4.385161 2.525805 0.000000 3.451669 3.944602 3.479896 4.896985 6.161660 7.029112 6.545708 5.199186 4.185564 2.811831 2.175243 1.090463 2.200662 4.350669 5.036016 8.115994 7.388142 5.139895 0.000000 2.158740 3.425006 3.940467 6.088350 7.437429 8.560326 8.411400 7.205166 5.949230 4.680813 3.447450 2.187623 1.089962 2.495793 4.338604 9.580577 9.376531 7.378013 2.500462 0.000000 3.674119 2.381259 1.315728 1.337816 2.467427 3.790435 4.308026 3.820190 2.552088 2.721032 2.441387 3.695503 4.165474 4.549533 2.603806 4.629689 5.399364 4.706929 4.604806 5.255409 0.000000 C13H7N(3+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6722,-.6773,0;2.4484,-1.3926,0;1.1818,-.6872,0;-1.1289,-.7868,0;-2.3965,-1.2486,0;-3.6877,-.8678,0;-3.7797,.5532,0;-2.6038,1.3451,0;-1.3255,.7524,0;-.0794,1.3308,0;1.1884,.7824,0;2.4217,1.462,0;3.6641,.7144,0;4.6138,-1.2244,-.0001;2.4282,-2.4839,0;-4.5603,-1.5318,0;-4.7718,1.0091,-.0001;-2.6851,2.4322,0;2.4534,2.552,0;4.601,1.2714,0;.0671,-1.3862,0; 2.3581349 0.4486990 0.3769702 1 -552.866551394 0.8752 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=916754505. 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= 4.52D+03 3.87D+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= 9.09D+02 3.53D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 2.47D+01 1.18D+00. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 3.67D-01 1.36D-01. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 3.22D-03 8.64D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 1.58D-05 4.65D-04. 61 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 7.96D-08 3.10D-05. 36 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 2.38D-10 1.31D-06. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 5.96D-13 8.82D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 1.91D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 480 with 66 vectors. Isotropic polarizability for W= 0.000000 172.00 Bohr**3. 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0.693147 0.926033e+08 7.966627 18.343836 0.137421e+07 6.138053 14.133389 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9018 1.5349 -0.0001 1.7802 79.4923 -35.5122 -72.7807 2.1344 0.0001 0.0000 89.0925 -25.9120 -63.1805 2.1344 0.0001 0.0000 -41.2741 13.6203 -0.0000 6.6053 -5.4954 -0.0040 2.0322 -0.8486 -0.0002 0.0007 -315.2536 -429.0324 -69.2697 57.2845 0.0057 -7.7184 -0.0006 0.0001 -0.0001 -231.6781 -499.2551 -111.7415 0.0006 0.0002 -0.0719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -552.8665514 0.875161 0. 0.759316 1.902E-9 1.134E-4 0.1502841 0.1605835 44.8139081,2.158386,-46.972294,37.0856849,0.2224784,-0.0185487 C01 [X(C13H7N1)] -0.602988 0.3562892 -0.0034124 0.5277774 -0.0062459 0.0017438 0.3308851 -0.7094423 0.003664 0.0006348 0.0024048 0.0610142 0.6199607 0.5539416 -0.0002008 -0.325507 0.7081993 -0.0028136 0.0026026 0.0004301 0.1985892 -1.0905772 -0.5424622 -0.0029334 -1.1526456 -0.5130619 -0.0021166 -0.000988 0.0001688 0.1672173 -1.1868981 -0.4487773 -0.0035945 -0.4840854 -0.1436832 -0.0008125 -0.0034812 -0.0006763 0.1669925 0.914188 0.6085544 0.0004295 0.3815536 0.1324956 0.0018774 0.0011418 0.0027242 0.2794148 -0.3767765 -0.3449437 -0.0008069 0.3072921 0.3283461 0.0005288 -0.0028785 -0.0019048 0.1330922 0.5802971 0.072848 0.0015579 0.6717853 0.0129305 0.0027539 -0.0003315 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0.1791566 -0.0008021 0.0011075 -0.0002554 0.1558883 0.0720569 -0.0648793 -0.0000073 0.0485792 0.3292826 -0.0004556 -0.0003832 -0.0008849 0.1300498 0.2250942 0.0975829 -0.0000343 0.1471948 0.3090506 0.0000425 -0.000179 -0.0001258 0.1505062 1.3322229 0.4150938 0.003855 1.0154197 0.4360409 0.0021775 0.0019213 -0.0000611 -0.0638149 289.4966333|87.3280491|184.3892618|0.6396674|-0.1280941|42.1135847 -0.000033423 -0.000029247 -0.000001303 0.000246316 0.000082274 0.000005126 -0.000095484 -0.000226370 0.000003163 -0.000282442 0.000151305 0.000002170 0.000055173 0.000080593 -0.000001995 -0.000019918 0.000002872 0.000001659 -0.000027344 0.000010449 -0.000000397 -0.000136889 0.000071007 -0.000000116 0.000283123 -0.000297453 0.000001047 -0.000037503 -0.000150647 -0.000000372 0.000026023 0.000384517 -0.000001909 -0.000318274 -0.000067801 -0.000002280 0.000291792 -0.000047002 0.000000514 -0.000004356 0.000004998 0.000000303 -0.000034677 -0.000009935 -0.000001902 0.000023353 -0.000014335 -0.000000173 0.000009488 -0.000005192 0.000000067 0.000016031 -0.000007051 -0.000000151 0.000018299 -0.000000020 0.000001080 -0.000016772 0.000003870 0.000000168 0.000037484 0.000063168 -0.000004698 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:1.7211,1.7021,-.0013;.9972,.4833,-.0001;-.4525,.4866,-.0055;-2.4255,-.7202,-.0089;-3.3106,-1.7385,-.009;-4.6246,-2.0311,-.013;-5.3936,-.8326,-.0196;-4.7487,.4299,-.0212;-3.3434,.5308,-.0163;-2.5337,1.6407,-.0168;-1.1589,1.7753,-.0122;-.4094,2.9675,-.0132;1.0397,2.9155,-.0077;2.8098,1.6798,.0028;1.5084,-.4811,.0049;-5.0661,-3.0347,-.0114;-6.4824,-.9146,-.0234;-5.3467,1.3414,-.0263;-.9099,3.9363,-.0181;1.5893,3.8568,-.0086;-1.0889,-.665,-.0041; 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:1.7211,1.7021,-.0013;.9972,.4833,-.0001;-.4525,.4866,-.0055;-2.4255,-.7202,-.0089;-3.3106,-1.7385,-.009;-4.6246,-2.0311,-.013;-5.3936,-.8326,-.0196;-4.7487,.4299,-.0212;-3.3434,.5308,-.0163;-2.5337,1.6407,-.0168;-1.1589,1.7753,-.0122;-.4094,2.9675,-.0132;1.0397,2.9155,-.0077;2.8098,1.6798,.0028;1.5084,-.4811,.0049;-5.0661,-3.0347,-.0114;-6.4824,-.9146,-.0234;-5.3467,1.3414,-.0263;-.9099,3.9363,-.0181;1.5893,3.8568,-.0086;-1.0889,-.665,-.0041; chk=acridine-H2.a4.q3.m2.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.a4.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.a4.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 44 735.8911937684 21 21 21 1.00e+00 60 F 0.000000 1.417518 0.000000 2.490411 1.449729 0.000000 4.802324 3.628182 2.312829 0.000000 6.095493 4.846975 3.622039 1.349091 0.000000 7.362356 6.158464 4.872847 2.560097 1.346209 0.000000 7.552761 6.524902 5.114168 2.970216 2.271506 1.423992 0.000000 6.593767 5.746211 4.296611 2.592350 2.601992 2.464136 1.417690 0.000000 5.198188 4.340864 2.891217 1.551690 2.269564 2.864427 2.462205 1.408979 0.000000 4.255254 3.715735 2.379760 2.363430 3.467329 4.225385 3.781080 2.524394 1.373832 0.000000 2.880943 2.513563 1.469647 2.798633 4.120261 5.147805 4.973372 3.833714 2.514132 1.381377 0.000000 2.477979 2.854720 2.481261 4.202854 5.528337 6.538593 6.267622 5.026847 3.813848 2.504571 1.408149 0.000000 1.391692 2.432554 2.850702 5.022614 6.370587 7.520172 7.445552 6.299570 4.989817 3.793982 2.476655 1.450039 0.000000 1.088966 2.171925 3.473750 5.759301 7.010280 8.309122 8.579590 7.661266 6.259612 5.343693 3.969899 3.467238 2.158808 0.000000 2.193473 1.091541 2.186723 3.941239 4.980338 6.325856 6.911012 6.323175 4.956251 4.565173 3.493721 3.945956 3.428786 2.522512 0.000000 8.276702 7.010033 5.803863 3.511343 2.182266 1.096482 2.226343 3.479163 3.959947 5.317233 6.197037 7.596801 8.525641 9.179202 7.053079 0.000000 8.610783 7.609166 6.190583 4.061570 3.277141 2.167531 1.091910 2.193956 3.455863 4.703444 5.964577 7.207805 8.441134 9.647694 8.002643 2.549695 0.000000 7.077018 6.401672 4.968272 3.575437 3.692115 3.448965 2.174560 1.090133 2.161073 2.828887 4.210231 5.198163 6.577533 8.163577 7.093274 4.385161 2.525805 0.000000 3.451669 3.944602 3.479896 4.896985 6.161660 7.029112 6.545708 5.199186 4.185564 2.811831 2.175243 1.090463 2.200662 4.350669 5.036016 8.115994 7.388142 5.139895 0.000000 2.158740 3.425006 3.940467 6.088350 7.437429 8.560326 8.411400 7.205166 5.949230 4.680813 3.447450 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-0.0789 0.9969 0.0 -0.0 -0.0 1.0 -0.0438 -0.0156 0.0594 -5.884 -2.093 7.977 -2.1 -0.747 2.846 -1.963 -0.698 2.661 7 C 13 -0.1003 0.995 0.0 0.995 0.1003 -0.0 0.0 -0.0 1.0 -0.0635 -0.0262 0.0897 -8.516 -3.521 12.037 -3.039 -1.256 4.295 -2.84 -1.174 4.015 8 C 13 -0.0926 0.9957 1.0E-4 -0.0 -1.0E-4 1.0 0.9957 0.0926 0.0 -0.078 -0.0341 0.1121 -10.468 -4.577 15.045 -3.735 -1.633 5.368 -3.492 -1.527 5.018 9 C 13 0.9977 0.0674 0.0 -0.0 -0.0 1.0 -0.0674 0.9977 0.0 -0.5261 -0.3587 0.8848 -70.599 -48.13 118.729 -25.191 -17.174 42.365 -23.549 -16.054 39.604 10 C 13 -4.0E-4 -5.0E-4 1.0 0.5779 0.8161 6.0E-4 0.8161 -0.5779 -0.0 -0.031 -0.0301 0.0612 -4.166 -4.043 8.209 -1.486 -1.443 2.929 -1.39 -1.349 2.738 11 C 13 0.0 0.0 1.0 -0.1646 0.9864 -0.0 0.9864 0.1646 -0.0 -0.1585 0.057 0.1015 -21.27 7.654 13.616 -7.59 2.731 4.859 -7.095 2.553 4.542 12 C 13 0.0 -2.0E-4 1.0 -0.1504 0.9886 2.0E-4 0.9886 0.1504 0.0 -0.0143 0.0042 0.0101 -1.919 0.56 1.359 -0.685 0.2 0.485 -0.64 0.187 0.453 13 C 13 0.9679 0.2514 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.2514 0.9679 -1.0E-4 -0.0017 3.0E-4 0.0014 -0.928 0.163 0.765 -0.331 0.058 0.273 -0.31 0.055 0.255 14 H 1 0.0833 0.9965 -1.0E-4 0.0 1.0E-4 1.0 0.9965 -0.0833 -0.0 -0.0078 -8.0E-4 0.0086 -4.179 -0.412 4.591 -1.491 -0.147 1.638 -1.394 -0.137 1.531 15 H 1 -0.0 -1.0E-4 1.0 -0.0116 0.9999 1.0E-4 0.9999 0.0116 0.0 -0.005 -0.0033 0.0083 -2.69 -1.76 4.45 -0.96 -0.628 1.588 -0.897 -0.587 1.484 16 H 1 0.2292 0.9734 0.0 -0.0 -0.0 1.0 0.9734 -0.2292 0.0 -0.0057 -0.0041 0.0097 -3.021 -2.178 5.199 -1.078 -0.777 1.855 -1.008 -0.726 1.734 17 H 1 -0.0 0.0 1.0 0.8019 0.5974 0.0 -0.5974 0.8019 -0.0 -0.0077 4.0E-4 0.0073 -4.11 0.206 3.904 -1.466 0.074 1.393 -1.371 0.069 1.302 18 H 1 -0.1587 0.9873 -1.0E-4 -0.0 1.0E-4 1.0 0.9873 0.1587 -0.0 -0.0135 -0.0055 0.019 -7.198 -2.923 10.121 -2.568 -1.043 3.611 -2.401 -0.975 3.376 19 H 1 0.9569 0.2905 2.0E-4 -2.0E-4 -1.0E-4 1.0 -0.2905 0.9569 0.0 -9.0E-4 -1.0E-4 0.001 -0.476 -0.044 0.52 -0.17 -0.016 0.186 -0.159 -0.015 0.173 20 H 1 -0.8787 1.4543 -0.0001 1.6991 80.2856 -35.3914 -72.8404 2.2442 0.0001 0.0000 89.6010 -26.0760 -63.5250 2.2442 0.0001 0.0000 -40.2618 12.9006 -0.0000 6.4544 -5.7323 -0.0040 1.9442 -0.9240 -0.0002 0.0007 -300.6942 -431.9395 -71.5627 58.1719 0.0058 -6.8310 -0.0006 0.0001 -0.0001 -230.8364 -498.5669 -111.7915 0.0007 0.0002 0.0612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-CIBELES05 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.a4.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-553.0112482 S2=0.872023 S2-1=0. S2A=0.758837 RMSD=4.365e-09 Dipole=-0.5796534,0.3329541,-0.0032511 Quadrupole=45.0053293,2.2230411,-47.2283704,37.3409069,0.2233215,-0.0186163 PG=C01 [X(C13H7N1)] 0 1.7211075228 1.7020693499 -0.0013182062 0 0.9971821011 0.4833460451 -0.0001191582 0 -0.452533881 0.4865809586 -0.0054786155 0 -2.425534196 -0.7202478377 -0.0089379348 0 -3.3105559469 -1.738473264 -0.0089823769 0 -4.6245711434 -2.0310941889 -0.0129675657 0 -5.3936040259 -0.8326379427 -0.0196364736 0 -4.7487418372 0.4298975205 -0.0212324648 0 -3.3433922058 0.5308409915 -0.0163148303 0 -2.5336757844 1.6406933592 -0.0168335894 0 -1.1588837374 1.7753347729 -0.0121778812 0 -0.4093947876 2.9674545149 -0.0131933567 0 1.0397033654 2.9155163277 -0.0076689318 0 2.8098380579 1.6798115489 0.0027631739 0 1.5084153566 -0.4810586933 0.0048783946 0 -5.0661060621 -3.0347464144 -0.0114206919 0 -6.4824235089 -0.9146414165 -0.023438843 0 -5.3466697792 1.3414050217 -0.0263435822 0 -0.9098773034 3.9362699681 -0.0181436607 0 1.5893021676 3.8567698593 -0.0086152456 0 -1.0888670221 -0.6650349108 -0.00414216