Gaussian 16 GINC-CIBELES06 ZGHIDA acridine-H2.d5.q3.m2 EM64L-G16RevB.01 30-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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.d5.q3.m2.gjf-175914/Gau-6449.inp" -scrdir="/temporal/zghida/acridine-H2.d5.q3.m2.gjf-175914/" chk=acridine-H2.d5.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.d5.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 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 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 441 245 737.4185043963 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) 0.01685 0.01689 0.01696 0.01742 0.01797 0.01843 0.01931 0.01941 0.01981 0.02013 0.02036 0.02100 0.02126 0.02131 0.02198 0.02205 0.02329 0.02333 0.07152 0.13706 0.16001 0.16002 0.16018 0.16072 0.16284 0.17056 0.17855 0.22141 0.23053 0.23680 0.24213 0.24614 0.25055 0.25765 0.30457 0.33584 0.33611 0.33629 0.33653 0.33681 0.33698 0.33754 0.35818 0.39081 0.39244 0.39944 0.40766 0.41632 0.42449 0.43690 0.44594 0.48708 0.49813 0.49924 0.50743 0.53094 0.57143 -1.14240121e-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 2.48051 2.76328 2.07134 2.60089 2.81380 2.50139 2.69679 2.85991 2.50255 2.64980 2.05794 2.74274 2.06764 2.50140 2.06819 2.54916 2.65405 2.67272 2.06009 2.67816 2.65065 2.05831 2.06677 1.83832 2.29268 2.15219 2.54381 1.82566 2.28973 2.16779 2.09686 2.12567 2.06065 2.10789 2.07385 2.10145 2.14641 2.12054 2.01623 1.83616 2.16043 2.28659 2.55897 1.82008 2.09162 2.37148 2.10168 2.09256 2.08894 2.00612 2.10538 2.17169 2.11827 2.09715 2.06776 2.13494 2.01186 2.13639 2.13851 -0.00015 3.14149 0.00007 -3.14151 -3.14156 0.00005 0.00013 -3.14148 3.14157 -0.00004 -0.00000 3.14157 -3.14156 0.00001 0.00003 -3.14156 -3.14155 0.00005 -0.00001 -3.14158 3.14157 -0.00000 3.14157 -0.00001 -0.00002 3.14156 3.14156 -0.00005 -0.00001 3.14159 -3.14158 0.00001 0.00004 -3.14155 -0.00004 3.14153 0.00001 -3.14158 -3.14156 0.00004 -0.00000 -3.14158 3.14158 0.00001 0.00002 -3.14156 -3.14159 0.00001 -0.00004 3.14154 3.14155 -0.00006 -0.00004 0.00013 -0.00001 0.00011 -0.00025 0.00011 0.00010 -0.00002 0.00008 0.00003 -0.00000 -0.00006 -0.00001 0.00008 -0.00000 -0.00002 0.00004 0.00006 0.00000 0.00004 -0.00006 -0.00000 0.00001 -0.00009 0.00005 0.00004 0.00003 0.00001 -0.00005 0.00004 0.00006 0.00000 -0.00006 -0.00000 -0.00004 0.00004 -0.00008 0.00002 0.00006 0.00008 0.00003 -0.00011 0.00002 -0.00007 0.00006 0.00002 -0.00006 -0.00001 0.00006 0.00004 0.00005 -0.00008 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 -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 -0.00021 0.00049 -0.00002 0.00035 -0.00119 0.00002 0.00028 0.00060 -0.00076 0.00017 0.00001 -0.00023 -0.00011 0.00017 0.00001 -0.00023 0.00002 0.00009 -0.00002 0.00012 -0.00014 -0.00001 0.00002 -0.00050 0.00092 -0.00041 -0.00031 0.00078 -0.00096 0.00018 0.00012 0.00036 -0.00048 0.00009 -0.00015 0.00006 -0.00049 0.00017 0.00032 0.00070 -0.00018 -0.00052 -0.00023 -0.00019 0.00020 -0.00001 -0.00038 0.00022 0.00016 0.00018 -0.00030 0.00013 -0.00011 0.00016 -0.00005 0.00045 -0.00041 -0.00004 0.00030 0.00009 0.00007 -0.00005 -0.00003 -0.00003 -0.00001 -0.00008 -0.00008 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00006 0.00004 0.00003 -0.00001 -0.00003 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00007 0.00015 -0.00003 0.00014 -0.00024 0.00031 0.00005 -0.00001 0.00056 -0.00003 -0.00001 -0.00016 0.00003 0.00007 0.00003 -0.00000 0.00004 0.00016 -0.00000 0.00010 -0.00009 -0.00002 0.00002 -0.00029 0.00011 0.00018 0.00032 -0.00015 0.00014 0.00001 0.00011 -0.00011 0.00001 0.00004 -0.00021 0.00017 -0.00011 -0.00006 0.00017 0.00006 0.00033 -0.00039 0.00013 -0.00022 -0.00000 0.00022 0.00002 -0.00026 0.00024 0.00012 0.00006 -0.00017 -0.00004 0.00003 0.00001 0.00010 -0.00016 0.00006 -0.00015 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00029 0.00064 -0.00005 0.00049 -0.00142 0.00033 0.00034 0.00059 -0.00020 0.00014 -0.00000 -0.00039 -0.00008 0.00025 0.00004 -0.00023 0.00006 0.00024 -0.00003 0.00023 -0.00022 -0.00002 0.00004 -0.00080 0.00103 -0.00023 0.00001 0.00063 -0.00082 0.00019 0.00023 0.00024 -0.00047 0.00012 -0.00036 0.00024 -0.00060 0.00010 0.00050 0.00076 0.00015 -0.00091 -0.00010 -0.00041 0.00020 0.00021 -0.00036 -0.00003 0.00040 0.00029 -0.00025 -0.00004 -0.00015 0.00018 -0.00004 0.00055 -0.00057 0.00002 0.00015 0.00011 0.00008 -0.00005 -0.00006 -0.00002 -0.00003 -0.00010 -0.00008 0.00003 0.00004 0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00005 0.00004 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00004 2.48022 2.76392 2.07129 2.60138 2.81238 2.50171 2.69713 2.86050 2.50235 2.64993 2.05793 2.74235 2.06756 2.50165 2.06823 2.54893 2.65412 2.67297 2.06006 2.67839 2.65042 2.05829 2.06681 1.83752 2.29370 2.15196 2.54382 1.82629 2.28892 2.16798 2.09709 2.12591 2.06019 2.10801 2.07349 2.10169 2.14581 2.12065 2.01673 1.83692 2.16058 2.28568 2.55887 1.81967 2.09182 2.37169 2.10132 2.09253 2.08934 2.00641 2.10513 2.17165 2.11812 2.09734 2.06773 2.13549 2.01129 2.13641 2.13866 -0.00004 3.14157 0.00003 -3.14156 -3.14158 0.00001 0.00003 -3.14156 -3.14159 -0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00000 -3.14159 -3.14158 0.00002 0.00000 -3.14158 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00002 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 0.00000 3.14158 -0.00001 -3.14159 -3.14159 0.00002 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14158 3.14159 -0.00000 -0.00002 3.14157 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000045 0.001620 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.636190e-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 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3126 1.4623 1.0961 1.3763 1.489 1.3237 1.4271 1.5134 1.3243 1.4022 1.089 1.4514 1.0941 1.3237 1.0944 1.349 1.4045 1.4143 1.0902 1.4172 1.4027 1.0892 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 105.3278 131.3608 123.3113 145.7498 104.6025 131.1921 124.2054 120.1412 121.7921 118.0667 120.7729 118.8228 120.4043 122.9803 121.4983 115.5214 105.2043 123.7836 131.0121 146.6182 104.2831 119.8409 135.876 120.4174 119.895 119.6876 114.942 120.6292 124.4288 121.3679 120.158 118.4741 122.3228 115.2709 122.4064 122.5275 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0086 179.9938 0.0042 -179.995 -179.9979 0.0028 0.0076 -179.9936 -180.0013 -0.0022 -0.0002 179.9989 180.0019 0.0005 0.0015 -179.9979 -179.9978 0.0029 -0.0003 -179.9993 179.9989 -0.0001 179.9989 -0.0004 -0.0011 179.9979 179.9983 -0.0028 -0.0004 -180.0003 -179.9994 0.0007 0.0026 180.0024 -0.0022 179.9966 0.0004 -179.9993 -179.9982 0.0021 -0.0003 -179.9993 179.9994 0.0004 0.0011 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3.64420 3.65758 3.69457 3.75712 3.86192 3.90242 3.93097 4.02706 4.06414 4.20793 4.34877 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0 1.0E-4 1.0 0.051 0.9987 -1.0E-4 0.9987 -0.051 0.0 -0.064 0.0297 0.0343 -8.589 3.981 4.608 -3.065 1.421 1.644 -2.865 1.328 1.537 1 C 13 0.9107 -0.4132 1.0E-4 0.4132 0.9107 -1.0E-4 -0.0 2.0E-4 1.0 -0.1084 -0.0928 0.2011 -14.545 -12.447 26.991 -5.19 -4.441 9.631 -4.852 -4.152 9.003 2 C 13 0.0 0.0 1.0 -0.2954 0.9554 0.0 0.9554 0.2954 -0.0 -0.0859 0.0285 0.0574 -11.532 3.827 7.706 -4.115 1.365 2.75 -3.847 1.276 2.57 3 C 13 -0.0 -0.0 1.0 0.2086 0.978 0.0 0.978 -0.2086 -0.0 -0.0853 0.0309 0.0543 -11.44 4.148 7.292 -4.082 1.48 2.602 -3.816 1.384 2.432 4 C 13 0.4839 0.8751 -0.0 0.8751 -0.4839 0.0 -0.0 0.0 1.0 -0.1347 -0.127 0.2617 -18.072 -17.041 35.113 -6.449 -6.081 12.529 -6.028 -5.684 11.713 5 C 13 0.4164 0.9092 0.0 0.9092 -0.4164 0.0 -0.0 0.0 1.0 -0.0661 -0.0526 0.1187 -8.864 -7.06 15.924 -3.163 -2.519 5.682 -2.957 -2.355 5.312 6 C 13 0.0715 0.9974 -0.0 0.9974 -0.0715 0.0039 -0.0039 3.0E-4 1.0 -0.0056 0.0028 0.0029 -0.755 0.372 0.383 -0.269 0.133 0.137 -0.252 0.124 0.128 7 C 13 0.8883 -0.4592 0.0 0.4592 0.8883 0.0 -0.0 -0.0 1.0 -0.1005 -0.0916 0.1921 -13.485 -12.296 25.781 -4.812 -4.388 9.199 -4.498 -4.102 8.6 8 C 13 0.0 -0.0 1.0 -0.218 0.9759 0.0 0.9759 0.218 0.0 -0.0451 0.0125 0.0326 -6.045 1.673 4.372 -2.157 0.597 1.56 -2.016 0.558 1.458 9 C 13 -0.0743 0.9972 0.0 0.9972 0.0743 -0.0 0.0 -0.0 1.0 -0.1035 -0.1026 0.2061 -13.884 -13.766 27.651 -4.954 -4.912 9.867 -4.631 -4.592 9.223 10 C 13 0.0 -1.0E-4 1.0 0.1534 0.9882 1.0E-4 0.9882 -0.1534 -0.0 -0.0218 0.0019 0.0199 -2.92 0.25 2.67 -1.042 0.089 0.953 -0.974 0.083 0.891 11 C 13 0.483 0.8756 0.0 0.8756 -0.483 -0.0 -0.0 -0.0 1.0 -0.0794 -0.0677 0.1471 -10.648 -9.088 19.736 -3.8 -3.243 7.042 -3.552 -3.031 6.583 12 C 13 0.3048 0.9524 -0.0 0.9524 -0.3048 -0.0 0.0 -0.0 1.0 -0.1186 -0.1084 0.227 -15.913 -14.544 30.457 -5.678 -5.19 10.868 -5.308 -4.851 10.159 13 C 13 2.0E-4 -1.0E-4 1.0 0.7913 -0.6114 -2.0E-4 0.6114 0.7913 0.0 -0.0027 3.0E-4 0.0025 -1.461 0.134 1.327 -0.521 0.048 0.474 -0.487 0.045 0.443 14 H 1 0.9978 0.066 0.0 -0.0 0.0 1.0 -0.066 0.9978 -0.0 -0.0143 -0.0043 0.0186 -7.64 -2.308 9.948 -2.726 -0.824 3.55 -2.548 -0.77 3.318 15 H 1 -0.2141 0.9768 -0.0 -1.0E-4 0.0 1.0 0.9768 0.2141 1.0E-4 -0.0092 -0.0035 0.0127 -4.918 -1.856 6.774 -1.755 -0.662 2.417 -1.641 -0.619 2.26 16 H 1 -0.0 1.0E-4 1.0 0.2742 0.9617 -1.0E-4 0.9617 -0.2742 1.0E-4 -0.0028 -0.0019 0.0047 -1.489 -0.997 2.486 -0.531 -0.356 0.887 -0.497 -0.333 0.829 17 H 1 0.9996 -0.0274 -0.0 0.0 -0.0 1.0 0.0274 0.9996 0.0 -0.0106 -0.0033 0.0139 -5.643 -1.779 7.422 -2.013 -0.635 2.648 -1.882 -0.594 2.476 18 H 1 0.9961 0.0887 -0.0 0.0 -0.0 1.0 -0.0887 0.9961 0.0 -0.0085 -0.0041 0.0126 -4.544 -2.166 6.71 -1.621 -0.773 2.394 -1.516 -0.723 2.238 19 H 1 -0.2562 0.9666 0.0 0.0 -0.0 1.0 0.9666 0.2562 -0.0 -0.0148 -0.0031 0.0179 -7.897 -1.661 9.558 -2.818 -0.593 3.41 -2.634 -0.554 3.188 20 H 1 0.2816 1.9019 -0.0001 1.9226 84.7769 -34.8855 -74.0521 -5.0385 0.0003 -0.0001 92.8305 -26.8320 -65.9985 -5.0385 0.0003 -0.0001 1.7689 15.3255 0.0000 3.0033 -11.4812 -0.0041 -0.2133 -0.9996 0.0005 0.0003 -71.7686 -411.4090 -70.9627 -131.3390 0.0128 14.8764 -0.0003 0.0005 -0.0002 -237.7203 -502.7670 -112.1652 -0.0043 0.0010 0.3753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -552.8777743 0.771367 0. 0.750363 7.904E-9 9.75E-5 46.38958,2.6778453,-49.0674253,38.9243387,0.2333482,-0.008422 C01 [X(C13H7N1)] -0.3116018 0.6892321 -0.0031487 0.000148378 -0.000167313 -0.000001044 0.000089744 0.000089677 0.000003890 -0.000215125 0.000319670 -0.000003763 -0.000121057 0.000040383 -0.000000088 -0.000040701 -0.000094084 0.000001329 -0.000147224 -0.000006731 -0.000001377 0.000091208 -0.000182807 0.000001564 0.000037037 0.000070384 -0.000001083 0.000063246 0.000016319 -0.000000458 -0.000045725 0.000154096 0.000000009 0.000215770 -0.000377400 0.000003254 0.000031125 0.000097663 -0.000000004 -0.000189553 0.000048673 -0.000001474 -0.000013187 0.000009110 -0.000000500 0.000031250 0.000021891 -0.000001230 0.000021512 -0.000000108 0.000000957 -0.000000721 0.000064128 -0.000000056 -0.000030652 -0.000016164 -0.000000488 0.000004805 -0.000001242 -0.000000725 0.000008372 0.000005432 0.000001310 0.000061498 -0.000091578 -0.000000022 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:1.7458,1.6578,-.0017;.8247,.7226,-.0023;-.5255,.4556,-.0064;-2.5104,-.749,-.0101;-3.2082,-1.9938,-.009;-4.6099,-2.0306,-.014;-5.4316,-.8342,-.0205;-4.5752,.1751,-.0202;-3.2805,.5538,-.0166;-2.5874,1.7754,-.0177;-1.1732,1.7963,-.0126;-.3893,2.9769,-.0132;1.0123,2.9227,-.008;2.8402,1.5965,.0025;-2.6326,-2.9183,-.0042;-5.1569,-2.9782,-.0133;-6.5259,-.8476,-.0244;-3.1413,2.7143,-.0224;-.8712,3.9537,-.0177;1.6337,3.8228,-.0084;-1.1874,-.6907,-.0055; Gaussian 16 GINC-CIBELES06 ZGHIDA acridine-H2.d5.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:1.7458,1.6578,-.0017;.8247,.7226,-.0023;-.5255,.4556,-.0064;-2.5104,-.749,-.0101;-3.2082,-1.9938,-.009;-4.6099,-2.0306,-.014;-5.4316,-.8342,-.0205;-4.5752,.1751,-.0202;-3.2805,.5538,-.0166;-2.5874,1.7754,-.0177;-1.1732,1.7963,-.0126;-.3893,2.9769,-.0132;1.0123,2.9227,-.008;2.8402,1.5965,.0025;-2.6326,-2.9183,-.0042;-5.1569,-2.9782,-.0133;-6.5259,-.8476,-.0244;-3.1413,2.7143,-.0224;-.8712,3.9537,-.0177;1.6337,3.8228,-.0084;-1.1874,-.6907,-.0055; acridine-H2.d5.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 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3126 1.4623 1.0961 1.3763 1.489 1.3237 1.4271 1.5134 1.3243 1.4022 1.089 1.4514 1.0941 1.3237 1.0944 1.349 1.4045 1.4143 1.0902 1.4172 1.4027 1.0892 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 105.3278 131.3608 123.3113 145.7498 104.6025 131.1921 124.2054 120.1412 121.7921 118.0667 120.7729 118.8228 120.4043 122.9803 121.4983 115.5214 105.2043 123.7836 131.0121 146.6182 104.2831 119.8409 135.876 120.4174 119.895 119.6876 114.942 120.6292 124.4288 121.3679 120.158 118.4741 122.3228 115.2709 122.4064 122.5275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0086 179.9938 0.0042 -179.995 -179.9979 0.0028 0.0076 -179.9936 179.9987 -0.0022 -0.0002 179.9989 -179.9981 0.0005 0.0015 -179.9979 -179.9978 0.0029 -0.0003 -179.9993 179.9989 -0.0001 179.9989 -0.0004 -0.0011 179.9979 179.9983 -0.0028 -0.0004 179.9997 -179.9994 0.0007 0.0026 -179.9976 -0.0022 179.9966 0.0004 -179.9993 -179.9982 0.0021 -0.0003 -179.9993 179.9994 0.0004 0.0011 -179.9984 -179.9999 0.0006 -0.0022 179.9969 179.9973 -0.0036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00508 0.00622 0.00929 0.01166 0.01270 0.01309 0.01509 0.01652 0.01859 0.02038 0.02145 0.02313 0.02468 0.02548 0.02600 0.02819 0.02929 0.02963 0.05509 0.06286 0.10091 0.10299 0.11058 0.11341 0.11797 0.12062 0.12589 0.13625 0.14588 0.14973 0.17048 0.17661 0.18394 0.19134 0.20807 0.22371 0.26711 0.28035 0.32497 0.34056 0.34456 0.34492 0.34738 0.34820 0.35476 0.35718 0.35808 0.36029 0.38121 0.39523 0.40401 0.41576 0.48934 0.50724 0.54509 0.55978 0.56533 Angle between quadratic step and forces= 33.23 degrees. 1 2 0.00062683 0.00000043 0.00000023 0.00000005 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 2.48051 2.76328 2.07134 2.60089 2.81380 2.50139 2.69679 2.85991 2.50255 2.64980 2.05794 2.74274 2.06764 2.50140 2.06819 2.54916 2.65405 2.67272 2.06009 2.67816 2.65065 2.05831 2.06677 1.83832 2.29268 2.15219 2.54381 1.82566 2.28973 2.16779 2.09686 2.12567 2.06065 2.10789 2.07385 2.10145 2.14641 2.12054 2.01623 1.83616 2.16043 2.28659 2.55897 1.82008 2.09162 2.37148 2.10168 2.09256 2.08894 2.00612 2.10538 2.17169 2.11827 2.09715 2.06776 2.13494 2.01186 2.13639 2.13851 -0.00015 3.14149 0.00007 -3.14151 -3.14156 0.00005 0.00013 -3.14148 3.14157 -0.00004 -0.00000 3.14157 -3.14156 0.00001 0.00003 -3.14156 -3.14155 0.00005 -0.00001 -3.14158 3.14157 -0.00000 3.14157 -0.00001 -0.00002 3.14156 3.14156 -0.00005 -0.00001 3.14159 -3.14158 0.00001 0.00004 -3.14155 -0.00004 3.14153 0.00001 -3.14158 -3.14156 0.00004 -0.00000 -3.14158 3.14158 0.00001 0.00002 -3.14156 -3.14159 0.00001 -0.00004 3.14154 3.14155 -0.00006 -0.00004 0.00013 -0.00001 0.00011 -0.00025 0.00011 0.00010 -0.00002 0.00008 0.00003 -0.00000 -0.00006 -0.00001 0.00008 -0.00000 -0.00002 0.00004 0.00006 0.00000 0.00004 -0.00006 -0.00000 0.00001 -0.00009 0.00005 0.00004 0.00003 0.00001 -0.00005 0.00004 0.00006 0.00000 -0.00006 -0.00000 -0.00004 0.00004 -0.00008 0.00002 0.00006 0.00008 0.00003 -0.00011 0.00002 -0.00007 0.00006 0.00002 -0.00006 -0.00001 0.00006 0.00004 0.00005 -0.00008 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 -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 -0.00041 0.00110 -0.00010 0.00062 -0.00188 0.00046 0.00033 0.00046 0.00008 0.00021 -0.00001 -0.00067 -0.00008 0.00039 0.00006 -0.00024 0.00011 0.00023 -0.00002 0.00031 -0.00041 -0.00004 0.00008 -0.00130 0.00139 -0.00009 0.00030 0.00066 -0.00111 0.00044 0.00058 -0.00022 -0.00036 0.00011 -0.00057 0.00047 -0.00089 0.00004 0.00086 0.00103 0.00067 -0.00170 -0.00003 -0.00079 0.00032 0.00047 -0.00060 -0.00015 0.00076 0.00045 -0.00021 -0.00025 -0.00030 0.00027 0.00003 0.00085 -0.00087 0.00002 -0.00026 0.00015 0.00011 -0.00007 -0.00009 -0.00004 -0.00005 -0.00013 -0.00011 0.00002 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00004 0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00006 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00004 0.00005 0.00005 0.00006 -0.00041 0.00110 -0.00010 0.00062 -0.00188 0.00046 0.00033 0.00046 0.00008 0.00021 -0.00001 -0.00067 -0.00008 0.00039 0.00006 -0.00024 0.00011 0.00023 -0.00002 0.00031 -0.00041 -0.00004 0.00008 -0.00130 0.00139 -0.00009 0.00030 0.00066 -0.00111 0.00044 0.00058 -0.00022 -0.00036 0.00011 -0.00057 0.00047 -0.00089 0.00004 0.00086 0.00103 0.00067 -0.00170 -0.00003 -0.00079 0.00032 0.00047 -0.00060 -0.00015 0.00076 0.00045 -0.00021 -0.00025 -0.00030 0.00027 0.00003 0.00085 -0.00087 0.00002 -0.00026 0.00015 0.00011 -0.00007 -0.00009 -0.00004 -0.00005 -0.00013 -0.00011 0.00002 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00004 0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00006 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00004 0.00005 0.00005 0.00006 2.48010 2.76438 2.07124 2.60152 2.81193 2.50185 2.69712 2.86037 2.50263 2.65001 2.05793 2.74207 2.06756 2.50180 2.06825 2.54892 2.65416 2.67295 2.06007 2.67847 2.65024 2.05828 2.06685 1.83701 2.29407 2.15210 2.54411 1.82632 2.28863 2.16824 2.09744 2.12545 2.06030 2.10799 2.07328 2.10192 2.14552 2.12058 2.01708 1.83719 2.16110 2.28489 2.55894 1.81929 2.09194 2.37195 2.10108 2.09241 2.08970 2.00657 2.10517 2.17144 2.11797 2.09742 2.06779 2.13578 2.01098 2.13642 2.13825 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000045 0.001954 0.000627 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.701619e-07 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 44 739.9133989522 21 21 21 1.00e+00 60 F 0.000000 1.312629 0.000000 2.569813 1.376333 0.000000 4.889570 3.645362 2.321851 0.000000 6.154363 4.862423 3.632704 1.427080 0.000000 7.348412 6.092223 4.781603 2.459756 1.402212 0.000000 7.597729 6.447132 5.072868 2.922439 2.507673 1.451393 0.000000 6.492605 5.427652 4.059486 2.262168 2.563833 2.205990 1.323686 0.000000 5.146147 4.108737 2.756838 1.513402 2.548706 2.906294 2.560050 1.348957 0.000000 4.334839 3.570895 2.448196 2.525510 3.819978 4.309962 3.859965 2.551896 1.404465 0.000000 2.922337 2.268204 1.489000 2.875108 4.301837 5.143492 5.005316 3.768513 2.446283 1.414344 0.000000 2.509788 2.560503 2.525052 4.287355 5.714411 6.548945 6.320569 5.037066 3.772331 2.505081 1.417221 0.000000 1.462265 2.208161 2.907168 5.088311 6.479584 7.492969 7.459130 6.226544 4.903061 3.778151 2.458756 1.402662 0.000000 1.096105 2.196800 3.553792 5.842134 7.033745 8.286140 8.621574 7.550443 6.208917 5.430581 4.018413 3.512182 2.258348 0.000000 6.333319 5.020862 3.977820 2.172784 1.089014 2.167442 3.489700 3.652836 3.532094 4.693899 4.935274 6.307632 6.884987 7.094734 0.000000 8.315031 7.033896 5.765509 3.460255 2.183241 1.094148 2.161506 3.206516 3.999509 5.403573 6.218125 7.628465 8.536981 9.213139 2.525031 0.000000 8.642868 7.516531 6.140393 4.016763 3.510234 2.251864 1.094439 2.202558 3.535084 4.732010 5.970058 7.230856 8.428559 9.679819 4.409810 2.532570 0.000000 5.000007 4.438078 3.456113 3.520303 4.708659 4.967026 4.223498 2.916145 2.164989 1.090154 2.171652 2.764456 4.158795 6.085042 5.655584 6.038857 4.913590 0.000000 3.481444 3.649229 3.515232 4.980200 6.390223 7.056198 6.612231 5.291275 4.167018 2.773198 2.178513 1.089212 2.147238 4.396736 7.094188 8.149770 7.418127 2.586350 0.000000 2.167904 3.204005 3.999981 6.170425 7.568104 8.558267 8.462009 7.201091 5.902132 4.691420 3.461993 2.192690 1.093686 2.532177 7.977659 9.610667 9.401681 4.901903 2.508317 0.000000 3.757544 2.458873 1.323676 1.324293 2.404501 3.675427 4.246632 3.496718 2.435175 2.835770 2.487012 3.753475 4.230329 4.631751 2.655328 4.581434 5.340868 3.925816 4.655200 5.322583 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:3.6579,-.9643,0;2.3774,-1.2526,0;1.0974,-.7468,0;-1.2237,-.686,0;-2.484,-1.3556,0;-3.6828,-.6282,0;-3.7267,.8225,0;-2.4604,1.2082,0;-1.1666,.8263,0;.0771,1.4787,0;1.2778,.7312,0;2.5758,1.3002,0;3.7253,.4964,0;4.5452,-1.6079,0;-2.5,-2.4445,.0001;-4.6554,-1.1293,-.0001;-4.6543,1.4033,-.0001;.1193,2.568,0;2.6989,2.3824,0;4.7348,.9172,-.0001;-.0795,-1.3527,0; 2.4126397 0.4512442 0.3801445 1 -552.877774322 0.7714 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=916754491. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.70D-14 1.52D-09 XBig12= 3.45D+03 4.58D+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= 5.10D+02 5.32D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 1.87D+01 7.45D-01. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 2.09D-01 1.10D-01. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 1.30D-03 4.40D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 9.44D-06 2.80D-04. 57 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 2.71D-08 1.60D-05. 30 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 1.12D-10 1.06D-06. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 4.08D-13 6.18D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 1.65D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 470 with 66 vectors. Isotropic polarizability for W= 0.000000 172.46 Bohr**3. 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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) 0 2-A -552.8777743 0.771367 0. 0.750363 5.174E-9 9.749E-5 0.1493413 0.1595792 46.3895725,2.6778501,-49.0674226,38.9243407,0.2333481,-0.008422 C01 [X(C13H7N1)] -0.3116115 0.6892384 -0.0031488 -0.0701522 0.1100052 -0.0011337 -0.4293575 -0.319051 -0.0001716 0.0004003 0.0018122 0.1536135 0.9755616 0.2942432 0.0017763 0.2933395 0.5325023 0.0002252 0.0018189 0.0002301 0.2514446 -0.7378809 -0.5205595 -0.0019544 -0.6774234 -0.597188 -0.0000964 -0.0015007 0.0004863 0.2158314 -0.6624318 -1.0844267 0.0002026 -0.8473295 -0.1000165 -0.0023577 -0.0004659 -0.0031906 0.1469065 -0.3823336 -0.7240334 0.0004099 0.2449001 0.3369395 0.0001525 -0.0024063 -0.0033765 0.0829958 0.7207622 0.7960827 0.0000468 -0.0091014 0.0536798 0.0000163 0.0024097 0.0029474 0.0688152 0.068413 0.1201568 -0.0005552 -0.0918311 -0.0577381 0.0001802 0.0000449 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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:1.7458,1.6578,-.0017;.8247,.7226,-.0023;-.5255,.4556,-.0064;-2.5104,-.749,-.0101;-3.2082,-1.9938,-.009;-4.6099,-2.0306,-.014;-5.4316,-.8342,-.0205;-4.5752,.1751,-.0202;-3.2805,.5538,-.0166;-2.5874,1.7754,-.0177;-1.1732,1.7963,-.0126;-.3893,2.9769,-.0132;1.0123,2.9227,-.008;2.8402,1.5965,.0025;-2.6326,-2.9183,-.0042;-5.1569,-2.9782,-.0133;-6.5259,-.8476,-.0244;-3.1413,2.7143,-.0224;-.8712,3.9537,-.0177;1.6337,3.8228,-.0084;-1.1874,-.6907,-.0055; chk=acridine-H2.d5.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.d5.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d5.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 44 739.9133989522 21 21 21 1.00e+00 60 F 0.000000 1.312629 0.000000 2.569813 1.376333 0.000000 4.889570 3.645362 2.321851 0.000000 6.154363 4.862423 3.632704 1.427080 0.000000 7.348412 6.092223 4.781603 2.459756 1.402212 0.000000 7.597729 6.447132 5.072868 2.922439 2.507673 1.451393 0.000000 6.492605 5.427652 4.059486 2.262168 2.563833 2.205990 1.323686 0.000000 5.146147 4.108737 2.756838 1.513402 2.548706 2.906294 2.560050 1.348957 0.000000 4.334839 3.570895 2.448196 2.525510 3.819978 4.309962 3.859965 2.551896 1.404465 0.000000 2.922337 2.268204 1.489000 2.875108 4.301837 5.143492 5.005316 3.768513 2.446283 1.414344 0.000000 2.509788 2.560503 2.525052 4.287355 5.714411 6.548945 6.320569 5.037066 3.772331 2.505081 1.417221 0.000000 1.462265 2.208161 2.907168 5.088311 6.479584 7.492969 7.459130 6.226544 4.903061 3.778151 2.458756 1.402662 0.000000 1.096105 2.196800 3.553792 5.842134 7.033745 8.286140 8.621574 7.550443 6.208917 5.430581 4.018413 3.512182 2.258348 0.000000 6.333319 5.020862 3.977820 2.172784 1.089014 2.167442 3.489700 3.652836 3.532094 4.693899 4.935274 6.307632 6.884987 7.094734 0.000000 8.315031 7.033896 5.765509 3.460255 2.183241 1.094148 2.161506 3.206516 3.999509 5.403573 6.218125 7.628465 8.536981 9.213139 2.525031 0.000000 8.642868 7.516531 6.140393 4.016763 3.510234 2.251864 1.094439 2.202558 3.535084 4.732010 5.970058 7.230856 8.428559 9.679819 4.409810 2.532570 0.000000 5.000007 4.438078 3.456113 3.520303 4.708659 4.967026 4.223498 2.916145 2.164989 1.090154 2.171652 2.764456 4.158795 6.085042 5.655584 6.038857 4.913590 0.000000 3.481444 3.649229 3.515232 4.980200 6.390223 7.056198 6.612231 5.291275 4.167018 2.773198 2.178513 1.089212 2.147238 4.396736 7.094188 8.149770 7.418127 2.586350 0.000000 2.167904 3.204005 3.999981 6.170425 7.568104 8.558267 8.462009 7.201091 5.902132 4.691420 3.461993 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13 C 13 2.0E-4 -1.0E-4 1.0 0.782 -0.6232 -2.0E-4 0.6232 0.782 -0.0 -0.0027 2.0E-4 0.0025 -1.466 0.13 1.336 -0.523 0.046 0.477 -0.489 0.043 0.446 14 H 1 0.998 0.064 0.0 -0.0 0.0 1.0 -0.064 0.998 -1.0E-4 -0.0147 -0.004 0.0188 -7.859 -2.148 10.007 -2.804 -0.767 3.571 -2.621 -0.717 3.338 15 H 1 -0.2199 0.9755 -0.0 -1.0E-4 0.0 1.0 0.9755 0.2199 1.0E-4 -0.0093 -0.0033 0.0125 -4.949 -1.742 6.691 -1.766 -0.622 2.387 -1.651 -0.581 2.232 16 H 1 -0.0 1.0E-4 1.0 0.282 0.9594 -1.0E-4 0.9594 -0.282 1.0E-4 -0.0027 -0.0021 0.0048 -1.446 -1.11 2.556 -0.516 -0.396 0.912 -0.482 -0.37 0.853 17 H 1 0.9996 -0.0278 -0.0 0.0 -0.0 1.0 0.0278 0.9996 0.0 -0.011 -0.003 0.014 -5.852 -1.618 7.47 -2.088 -0.577 2.666 -1.952 -0.54 2.492 18 H 1 0.9964 0.0846 -0.0 0.0 -0.0 1.0 -0.0846 0.9964 0.0 -0.0088 -0.0038 0.0126 -4.703 -2.045 6.748 -1.678 -0.73 2.408 -1.569 -0.682 2.251 19 H 1 -0.2602 0.9655 0.0 0.0 -0.0 1.0 0.9655 0.2602 -0.0 -0.0152 -0.0027 0.0179 -8.113 -1.457 9.57 -2.895 -0.52 3.415 -2.706 -0.486 3.192 20 H 1 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d5.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-553.0248796 S2=0.771577 S2-1=0. S2A=0.750371 RMSD=6.771e-09 Dipole=-0.3031854,0.671533,-0.003063 Quadrupole=46.5854048,2.6191687,-49.2045735,39.0087893,0.2343164,-0.0083336 PG=C01[X(C13H7N1)] 0 1.7458016845 1.6577744926 -0.0016521885 0 0.8247263772 0.7225655252 -0.0023415449 0 -0.5254524758 0.4555590374 -0.0064107215 0 -2.5104176829 -0.7489706688 -0.0100920528 0 -3.2081710887 -1.9938389841 -0.0090299742 0 -4.6098923662 -2.0306067659 -0.0140342057 0 -5.4315943591 -0.8342348843 -0.020472752 0 -4.5752155083 0.175102039 -0.0202461681 0 -3.2805193882 0.5538281212 -0.0166399001 0 -2.5874123858 1.7753535658 -0.0176659238 0 -1.173231662 1.7962551022 -0.012624361 0 -0.3893170919 2.9769297762 -0.0131902798 0 1.0122877085 2.9227390268 -0.0079805111 0 2.8401865382 1.5965371093 0.0025037943 0 -2.6325976775 -2.9183085356 -0.0042430457 0 -5.1569018124 -2.9782035429 -0.0133183729 0 -6.5259444251 -0.8475911216 -0.0244281951 0 -3.1412571934 2.7143260701 -0.0223698198 0 -0.8712196072 3.9537265121 -0.0177267887 0 1.6336584087 3.8227657864 -0.0083757962 0 -1.1874146426 -0.690706091 -0.0054811921