Gaussian 16 GINC-CIBELES15 ZGHIDA acridine-H2.d5.q1.m4 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 47 245 (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 1 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-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.q1.m4.gjf-175911/Gau-31818.inp" -scrdir="/temporal/zghida/acridine-H2.d5.q1.m4.gjf-175911/" chk=acridine-H2.d5.q1.m4.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.d5.q1.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 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 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01687 0.01689 0.01698 0.01749 0.01796 0.01823 0.01934 0.01939 0.01978 0.01999 0.02005 0.02100 0.02108 0.02113 0.02178 0.02183 0.02316 0.02320 0.12433 0.15987 0.16000 0.16000 0.16004 0.16022 0.16039 0.21327 0.22130 0.22416 0.22880 0.23494 0.24419 0.24875 0.24984 0.25443 0.32600 0.33605 0.33615 0.33631 0.33677 0.33682 0.33746 0.34064 0.35798 0.38295 0.39234 0.40221 0.40305 0.41143 0.41767 0.42619 0.44866 0.45690 0.49316 0.49758 0.51094 0.51383 0.51479 -3.64704000e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.59397 2.66812 2.05212 2.66008 2.74840 2.53564 2.68161 2.74967 2.54300 2.63710 2.04944 2.66752 2.05161 2.60013 2.05148 2.63961 2.64851 2.65928 2.05297 2.67044 2.63982 2.05208 2.05127 2.04879 2.12685 2.10755 2.19816 2.01591 2.11220 2.15508 2.07798 2.06671 2.13850 2.11216 2.05445 2.11658 2.10880 2.09087 2.08352 2.04354 2.11023 2.12942 2.20202 2.02187 2.06796 2.19335 2.08406 2.09530 2.10382 2.05199 2.08408 2.14711 2.11442 2.07967 2.08910 2.10501 2.08668 2.09149 2.06878 -0.00000 -3.14157 0.00001 -3.14159 3.14158 -0.00002 -0.00002 -3.14154 -3.14159 0.00003 -0.00007 3.14154 3.14159 0.00008 -0.00001 3.14159 -3.14157 0.00003 0.00000 -3.14158 3.14156 -0.00002 3.14153 -0.00003 0.00000 3.14159 3.14159 -0.00001 0.00001 3.14157 -3.14158 -0.00002 -0.00002 -3.14158 0.00001 -3.14159 0.00002 -3.14159 -3.14156 0.00001 0.00002 3.14159 -3.14155 0.00002 -0.00002 3.14158 -3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00005 -0.00005 0.00002 -0.00003 0.00002 -0.00008 -0.00010 0.00001 -0.00007 0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00005 -0.00011 -0.00006 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00007 -0.00007 -0.00000 -0.00009 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00005 -0.00000 -0.00005 -0.00010 0.00004 0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 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 0.00003 -0.00014 0.00006 -0.00001 0.00010 0.00008 -0.00013 0.00013 0.00014 0.00002 0.00001 -0.00013 0.00003 0.00003 0.00004 0.00016 -0.00008 -0.00005 0.00003 0.00001 0.00008 0.00001 0.00000 0.00014 -0.00017 0.00003 -0.00007 0.00002 0.00017 -0.00019 -0.00005 0.00019 -0.00014 0.00009 0.00007 -0.00016 -0.00002 -0.00009 0.00012 0.00008 0.00007 -0.00015 -0.00010 0.00000 -0.00006 0.00006 0.00018 -0.00003 -0.00015 0.00001 -0.00006 0.00005 0.00007 0.00008 -0.00015 -0.00010 0.00014 -0.00004 0.00020 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00008 -0.00003 0.00001 -0.00007 0.00003 -0.00025 -0.00017 -0.00001 -0.00025 0.00004 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00021 -0.00011 0.00003 -0.00011 0.00003 0.00005 -0.00003 0.00021 -0.00027 0.00006 -0.00030 0.00016 -0.00018 0.00002 0.00013 -0.00015 0.00002 -0.00017 0.00030 -0.00013 0.00002 -0.00005 0.00002 0.00019 -0.00000 -0.00019 -0.00032 0.00014 0.00007 -0.00021 -0.00011 0.00018 -0.00007 0.00002 0.00005 -0.00008 -0.00010 -0.00003 0.00013 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00005 -0.00005 -0.00002 0.00001 0.00004 0.00006 -0.00011 -0.00005 -0.00009 0.00012 0.00008 0.00004 -0.00015 0.00006 0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00013 0.00007 -0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00006 -0.00003 0.00005 0.00004 -0.00004 -0.00001 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00011 -0.00017 0.00007 -0.00008 0.00013 -0.00018 -0.00031 0.00012 -0.00011 0.00005 0.00005 -0.00011 0.00000 0.00006 0.00005 0.00013 -0.00029 -0.00015 0.00006 -0.00010 0.00011 0.00005 -0.00002 0.00034 -0.00043 0.00009 -0.00037 0.00018 -0.00001 -0.00016 0.00008 0.00004 -0.00012 -0.00008 0.00037 -0.00030 -0.00000 -0.00014 0.00014 0.00027 0.00007 -0.00034 -0.00042 0.00015 0.00001 -0.00016 0.00007 0.00015 -0.00022 0.00003 -0.00000 -0.00003 -0.00003 0.00005 -0.00003 -0.00012 0.00015 -0.00004 0.00018 0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00004 0.00004 -0.00010 -0.00004 -0.00007 0.00011 0.00007 0.00003 -0.00012 0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00010 0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00000 -0.00004 -0.00000 -0.00002 0.00001 -0.00006 -0.00002 0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 2.59408 2.66796 2.05220 2.66001 2.74853 2.53546 2.68130 2.74979 2.54288 2.63715 2.04949 2.66741 2.05161 2.60019 2.05153 2.63974 2.64822 2.65912 2.05303 2.67034 2.63994 2.05213 2.05124 2.04913 2.12642 2.10764 2.19779 2.01608 2.11219 2.15491 2.07806 2.06675 2.13838 2.11208 2.05482 2.11629 2.10879 2.09073 2.08366 2.04381 2.11030 2.12908 2.20161 2.02202 2.06797 2.19319 2.08413 2.09545 2.10360 2.05202 2.08408 2.14708 2.11439 2.07972 2.08908 2.10490 2.08683 2.09146 2.06896 0.00001 3.14158 -0.00003 3.14158 3.14159 0.00001 0.00002 3.14155 3.14156 -0.00004 0.00003 -3.14157 -3.14157 -0.00004 0.00003 -3.14157 -3.14158 0.00000 -0.00002 3.14158 3.14159 0.00000 -3.14155 0.00002 -0.00001 3.14158 -3.14159 0.00000 -0.00001 -3.14157 3.14158 0.00002 0.00002 3.14158 -0.00000 3.14158 -0.00001 -3.14159 3.14159 0.00001 -0.00001 -3.14159 3.14157 -0.00001 0.00003 -3.14157 -3.14158 0.00001 0.00001 3.14159 -3.14158 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000029 0.000532 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.821413e-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 1.3727 1.4119 1.0859 1.4077 1.4544 1.3418 1.419 1.4551 1.3457 1.3955 1.0845 1.4116 1.0857 1.3759 1.0856 1.3968 1.4015 1.4072 1.0864 1.4131 1.3969 1.0859 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 117.387 121.8594 120.7536 125.9455 115.5029 121.0204 123.4767 119.0596 118.4136 122.5267 121.0177 117.711 121.2713 120.8251 119.7979 119.377 117.0861 120.9072 122.0067 126.1667 115.8449 118.4855 125.6696 119.4081 120.0517 120.5402 117.5704 119.4091 123.0204 121.1471 119.1562 119.6967 120.6084 119.5578 119.8338 118.5325 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 -0.0001 180.0015 0.0008 180.0002 179.9993 -0.0014 -0.0011 180.0033 180.0004 0.0016 -0.0041 -180.0029 -180.0004 0.0044 -0.0005 -180.0 -179.9989 0.0015 0.0 180.0006 179.9984 -0.0011 -180.0034 -0.0018 0.0002 180.0 -180.0003 -0.0005 0.0006 -180.0014 180.0008 -0.0013 -0.0012 180.0009 0.0008 180.0003 0.0013 -179.9998 180.0019 0.0008 0.001 -180.0002 180.0022 0.001 -0.0009 -180.0007 -179.9997 0.0005 -0.0003 180.0003 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 -0.0 1.0 -0.626 0.7798 0.0 0.7798 0.626 0.0 -0.0766 -0.0208 0.0973 -10.272 -2.79 13.063 -3.665 -0.996 4.661 -3.426 -0.931 4.357 1 C 13 0.9986 -0.053 0.0 -0.0 -0.0 1.0 0.053 0.9986 0.0 -0.6354 -0.2204 0.8558 -85.261 -29.577 114.838 -30.423 -10.554 40.977 -28.44 -9.866 38.306 2 C 13 0.0 0.0 1.0 0.5249 0.8512 -0.0 0.8512 -0.5249 -0.0 -0.1474 0.0048 0.1426 -19.776 0.637 19.139 -7.057 0.227 6.829 -6.597 0.213 6.384 3 C 13 -0.0 0.0 1.0 0.989 0.1476 -0.0 -0.1476 0.989 -0.0 -0.1131 0.0128 0.1004 -15.182 1.712 13.47 -5.417 0.611 4.807 -5.064 0.571 4.493 4 C 13 0.9367 0.3501 0.0 -0.3501 0.9367 -0.0 -0.0 0.0 1.0 -0.0973 -0.0896 0.1868 -13.052 -12.018 25.07 -4.657 -4.288 8.946 -4.354 -4.009 8.363 5 C 13 0.9954 -0.0962 -0.0 0.0 0.0 1.0 0.0962 0.9954 -0.0 -0.052 0.0087 0.0433 -6.978 1.165 5.813 -2.49 0.416 2.074 -2.328 0.389 1.939 6 C 13 -0.685 0.7285 -0.0 0.0 0.0 1.0 0.7285 0.685 -0.0 -0.0521 -0.0136 0.0657 -6.985 -1.829 8.814 -2.492 -0.653 3.145 -2.33 -0.61 2.94 7 C 13 0.9999 0.0173 0.0 -0.0 0.0 1.0 -0.0173 0.9999 -0.0 -0.6081 -0.2472 0.8553 -81.595 -33.178 114.773 -29.115 -11.839 40.954 -27.217 -11.067 38.284 8 C 13 -0.0 0.0 1.0 0.5942 0.8043 -0.0 0.8043 -0.5942 0.0 -0.1133 -0.0122 0.1255 -15.2 -1.635 16.835 -5.424 -0.583 6.007 -5.07 -0.545 5.616 9 C 13 0.1979 0.9802 -0.0 0.9802 -0.1979 -0.0 0.0 0.0 1.0 -0.1091 -0.0585 0.1676 -14.637 -7.848 22.485 -5.223 -2.8 8.023 -4.882 -2.618 7.5 10 C 13 0.0 0.0 1.0 0.9976 0.0694 -0.0 -0.0694 0.9976 -0.0 -0.0603 -0.0063 0.0666 -8.09 -0.851 8.941 -2.887 -0.304 3.19 -2.698 -0.284 2.982 11 C 13 0.9704 0.2414 0.0 -0.2414 0.9704 0.0 -0.0 -0.0 1.0 -0.0692 -0.0609 0.1301 -9.288 -8.169 17.457 -3.314 -2.915 6.229 -3.098 -2.725 5.823 12 C 13 0.9895 -0.1448 -0.0 0.1448 0.9895 -0.0 0.0 0.0 1.0 -0.0811 0.0161 0.0649 -10.878 2.164 8.714 -3.882 0.772 3.109 -3.628 0.722 2.907 13 C 13 0.0 -0.0 1.0 -0.0363 0.9993 0.0 0.9993 0.0363 -0.0 -0.0161 -0.0139 0.0301 -8.615 -7.424 16.039 -3.074 -2.649 5.723 -2.874 -2.476 5.35 14 H 1 0.9983 0.0584 2.0E-4 -2.0E-4 0.0 1.0 -0.0584 0.9983 -0.0 -0.0091 -0.0076 0.0166 -4.841 -4.035 8.876 -1.727 -1.44 3.167 -1.615 -1.346 2.961 15 H 1 -0.0 0.0 1.0 -0.4005 0.9163 -0.0 0.9163 0.4005 0.0 -0.0093 -0.0066 0.0159 -4.988 -3.496 8.484 -1.78 -1.247 3.027 -1.664 -1.166 2.83 16 H 1 -0.0 -3.0E-4 1.0 -0.026 0.9997 3.0E-4 0.9997 0.026 0.0 -0.0158 -0.0156 0.0313 -8.417 -8.306 16.723 -3.003 -2.964 5.967 -2.808 -2.771 5.578 17 H 1 -0.0 0.0 1.0 0.9331 -0.3597 0.0 0.3597 0.9331 -0.0 -0.0133 -3.0E-4 0.0136 -7.1 -0.183 7.283 -2.533 -0.065 2.599 -2.368 -0.061 2.429 18 H 1 1.0 0.0059 1.0E-4 -1.0E-4 -0.0 1.0 -0.0059 1.0 0.0 -0.0073 -0.0071 0.0144 -3.899 -3.768 7.667 -1.391 -1.344 2.736 -1.301 -1.257 2.557 19 H 1 -0.3686 0.9296 -0.0 -0.0 0.0 1.0 0.9296 0.3686 0.0 -0.0101 -0.009 0.0192 -5.415 -4.823 10.238 -1.932 -1.721 3.653 -1.806 -1.609 3.415 20 H 1 0.1218 2.0590 -0.0001 2.0626 -15.4931 -63.5258 -78.5103 3.8862 0.0001 0.0001 37.0167 -11.0161 -26.0006 3.8862 0.0001 0.0001 0.2599 13.6562 0.0001 1.4091 -6.6681 -0.0016 -0.0899 -1.1544 -0.0000 0.0007 -1789.4899 -593.4139 -78.1122 2.4237 0.0040 48.5065 0.0003 0.0001 -0.0001 -467.3966 -530.7414 -126.9321 0.0001 0.0002 1.6708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 4-A -553.9318145 3.782895 0. 3.750441 4.877E-9 5.77E-5 14.8871396,4.4433812,-19.3305207,17.3177539,0.0738511,-0.0054163 C01 [X(C13H7N1)] -0.3888055 0.7122765 -0.0034611 -0.000118197 0.000138204 -0.000003514 0.000017036 -0.000145693 -0.000000286 0.000032394 -0.000017583 0.000009290 -0.000013002 -0.000097757 -0.000001312 0.000130908 0.000103701 0.000002621 -0.000065587 0.000009300 -0.000000059 0.000103272 -0.000082838 -0.000002209 -0.000117030 0.000117952 0.000000990 0.000135905 0.000032400 0.000000269 -0.000030836 -0.000110858 -0.000001003 -0.000078219 0.000022949 -0.000003727 -0.000046549 -0.000025281 0.000000039 0.000101159 -0.000011458 0.000001591 0.000016705 -0.000031133 0.000001155 -0.000028786 -0.000033425 -0.000000423 0.000012143 -0.000001410 0.000000067 -0.000011638 0.000020782 0.000000999 0.000015187 0.000022933 0.000000718 -0.000007620 0.000009822 -0.000000014 -0.000009623 -0.000007586 -0.000000307 -0.000037622 0.000086978 -0.000004883 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:1.6623,1.6562,-.002;.8977,.5162,-.0015;-.509,.4647,-.0064;-2.5036,-.7005,-.0102;-3.1874,-1.9439,-.0092;-4.5819,-1.9977,-.0141;-5.3514,-.8144,-.0202;-4.666,.3787,-.0212;-3.2776,.5317,-.0166;-2.59,1.753,-.0176;-1.1827,1.7536,-.0125;-.4132,2.9389,-.0131;.983,2.8939,-.008;2.7476,1.6184,.002;-2.5891,-2.8484,-.0044;-5.0846,-2.96,-.0131;-6.4362,-.8547,-.024;-3.1424,2.6884,-.0222;-.9205,3.899,-.0177;1.553,3.8176,-.0085;-1.158,-.7097,-.0054; Gaussian 16 GINC-CIBELES15 ZGHIDA acridine-H2.d5.q1.m4 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6623,1.6562,-.002;.8977,.5162,-.0015;-.509,.4647,-.0064;-2.5036,-.7005,-.0102;-3.1874,-1.9439,-.0092;-4.5819,-1.9977,-.0141;-5.3514,-.8144,-.0202;-4.666,.3787,-.0212;-3.2776,.5317,-.0166;-2.59,1.753,-.0176;-1.1827,1.7536,-.0125;-.4132,2.9389,-.0131;.983,2.8939,-.008;2.7476,1.6184,.002;-2.5891,-2.8484,-.0044;-5.0846,-2.96,-.0131;-6.4362,-.8547,-.024;-3.1424,2.6884,-.0222;-.9205,3.899,-.0177;1.553,3.8176,-.0085;-1.158,-.7097,-.0054; acridine-H2.d5.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 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 1.3727 1.4119 1.0859 1.4077 1.4544 1.3418 1.419 1.4551 1.3457 1.3955 1.0845 1.4116 1.0857 1.3759 1.0856 1.3968 1.4015 1.4072 1.0864 1.4131 1.3969 1.0859 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 117.387 121.8594 120.7536 125.9455 115.5029 121.0204 123.4767 119.0596 118.4136 122.5267 121.0177 117.711 121.2713 120.8251 119.7979 119.377 117.0861 120.9072 122.0067 126.1667 115.8449 118.4855 125.6696 119.4081 120.0517 120.5402 117.5704 119.4091 123.0204 121.1471 119.1562 119.6967 120.6084 119.5578 119.8338 118.5325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0001 -179.9985 0.0008 -179.9998 179.9993 -0.0014 -0.0011 -179.9967 -179.9996 0.0016 -0.0041 179.9971 179.9996 0.0044 -0.0005 180.0 -179.9989 0.0015 0.0 -179.9994 179.9984 -0.0011 179.9966 -0.0018 0.0002 180.0 179.9997 -0.0005 0.0006 179.9986 -179.9992 -0.0013 -0.0012 -179.9991 0.0008 -179.9997 0.0013 -179.9998 -179.9981 0.0008 0.001 179.9998 -179.9978 0.001 -0.0009 179.9993 -179.9997 0.0005 -0.0003 -179.9997 179.9994 0.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01369 0.01394 0.01489 0.01595 0.01747 0.01799 0.01972 0.02036 0.02155 0.02449 0.02496 0.02516 0.02634 0.02680 0.02941 0.03012 0.03180 0.03196 0.10803 0.10939 0.11163 0.11516 0.11780 0.12254 0.12428 0.16295 0.16915 0.18037 0.18224 0.18866 0.19285 0.19539 0.20297 0.21341 0.24231 0.27740 0.29632 0.29687 0.34288 0.35384 0.35932 0.36227 0.36293 0.36353 0.36389 0.36492 0.36795 0.37210 0.41026 0.41240 0.41920 0.42081 0.45622 0.47330 0.48375 0.50191 0.53881 Angle between quadratic step and forces= 27.02 degrees. 1 2 0.00016127 0.00000004 0.00000003 0.00000001 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 2.59397 2.66812 2.05212 2.66008 2.74840 2.53564 2.68161 2.74967 2.54300 2.63710 2.04944 2.66752 2.05161 2.60013 2.05148 2.63961 2.64851 2.65928 2.05297 2.67044 2.63982 2.05208 2.05127 2.04879 2.12685 2.10755 2.19816 2.01591 2.11220 2.15508 2.07798 2.06671 2.13850 2.11216 2.05445 2.11658 2.10880 2.09087 2.08352 2.04354 2.11023 2.12942 2.20202 2.02187 2.06796 2.19335 2.08406 2.09530 2.10382 2.05199 2.08408 2.14711 2.11442 2.07967 2.08910 2.10501 2.08668 2.09149 2.06878 -0.00000 -3.14157 0.00001 -3.14159 3.14158 -0.00002 -0.00002 -3.14154 -3.14159 0.00003 -0.00007 3.14154 3.14159 0.00008 -0.00001 3.14159 -3.14157 0.00003 0.00000 -3.14158 3.14156 -0.00002 3.14153 -0.00003 0.00000 3.14159 3.14159 -0.00001 0.00001 3.14157 -3.14158 -0.00002 -0.00002 -3.14158 0.00001 -3.14159 0.00002 -3.14159 -3.14156 0.00001 0.00002 3.14159 -3.14155 0.00002 -0.00002 3.14158 -3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00005 -0.00005 0.00002 -0.00003 0.00002 -0.00008 -0.00010 0.00001 -0.00007 0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00005 -0.00011 -0.00006 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00007 -0.00007 -0.00000 -0.00009 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00005 -0.00000 -0.00005 -0.00010 0.00004 0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 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 0.00017 -0.00022 0.00007 -0.00003 0.00009 -0.00017 -0.00032 0.00005 -0.00010 0.00012 0.00003 -0.00014 -0.00002 0.00008 0.00005 0.00020 -0.00028 -0.00011 0.00004 -0.00009 0.00014 0.00004 -0.00004 0.00039 -0.00050 0.00011 -0.00044 0.00019 -0.00004 -0.00015 0.00008 0.00007 -0.00016 -0.00010 0.00046 -0.00036 0.00002 -0.00010 0.00008 0.00028 0.00005 -0.00033 -0.00048 0.00020 0.00003 -0.00023 0.00008 0.00019 -0.00027 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00013 0.00010 0.00003 0.00021 0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00006 -0.00001 -0.00003 0.00007 0.00005 0.00001 -0.00008 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00001 0.00003 0.00002 0.00006 0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00017 -0.00022 0.00007 -0.00003 0.00009 -0.00017 -0.00032 0.00005 -0.00010 0.00012 0.00003 -0.00014 -0.00002 0.00008 0.00005 0.00020 -0.00028 -0.00011 0.00004 -0.00009 0.00014 0.00004 -0.00004 0.00039 -0.00050 0.00011 -0.00044 0.00019 -0.00004 -0.00015 0.00008 0.00007 -0.00016 -0.00010 0.00046 -0.00036 0.00002 -0.00010 0.00008 0.00028 0.00005 -0.00033 -0.00048 0.00020 0.00003 -0.00023 0.00008 0.00019 -0.00027 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00013 0.00010 0.00003 0.00021 0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00006 -0.00001 -0.00003 0.00007 0.00005 0.00001 -0.00008 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00001 0.00003 0.00002 0.00006 0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 2.59414 2.66791 2.05219 2.66005 2.74849 2.53547 2.68129 2.74972 2.54290 2.63721 2.04947 2.66738 2.05159 2.60021 2.05153 2.63981 2.64822 2.65917 2.05301 2.67035 2.63996 2.05211 2.05123 2.04918 2.12635 2.10765 2.19773 2.01610 2.11217 2.15492 2.07807 2.06678 2.13834 2.11205 2.05491 2.11623 2.10881 2.09077 2.08360 2.04382 2.11028 2.12909 2.20154 2.02207 2.06800 2.19312 2.08414 2.09549 2.10355 2.05198 2.08411 2.14710 2.11438 2.07968 2.08913 2.10488 2.08678 2.09152 2.06899 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| 0.000111 0.000030 0.000557 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.076204e-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 1.3727 1.4119 1.0859 1.4077 1.4544 1.3418 1.419 1.4551 1.3457 1.3955 1.0845 1.4116 1.0857 1.3759 1.0856 1.3968 1.4015 1.4072 1.0864 1.4131 1.3969 1.0859 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 117.387 121.8594 120.7536 125.9455 115.5029 121.0204 123.4767 119.0596 118.4136 122.5267 121.0177 117.711 121.2713 120.8251 119.7979 119.377 117.0861 120.9072 122.0067 126.1667 115.8449 118.4855 125.6696 119.4081 120.0517 120.5402 117.5704 119.4091 123.0204 121.1471 119.1562 119.6967 120.6084 119.5578 119.8338 118.5325 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 -0.0001 -179.9985 0.0008 -179.9998 179.9993 -0.0014 -0.0011 180.0033 180.0004 0.0016 -0.0041 179.9971 179.9996 0.0044 -0.0005 180.0 180.0011 0.0015 0.0 -179.9994 179.9984 -0.0011 179.9966 -0.0018 0.0002 180.0 179.9997 -0.0005 0.0006 179.9986 -179.9992 -0.0013 -0.0012 -179.9991 0.0008 180.0003 0.0013 -179.9998 180.0019 0.0008 0.001 179.9998 180.0022 0.001 -0.0009 179.9993 -179.9997 0.0005 -0.0003 -179.9997 179.9994 -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 47 44 741.6344830491 21 21 21 1.00e+00 60 F 0.000000 1.372670 0.000000 2.476738 1.407655 0.000000 4.786351 3.612412 2.310043 0.000000 6.039926 4.768689 3.602146 1.419046 0.000000 7.234727 6.028745 4.759422 2.449891 1.395492 0.000000 7.436161 6.389228 5.008518 2.850058 2.441060 1.411590 0.000000 6.455999 5.565428 4.157905 2.416684 2.753296 2.377918 1.375929 0.000000 5.066296 4.175342 2.769410 1.455062 2.477242 2.845912 2.472385 1.396821 0.000000 4.253426 3.700505 2.447468 2.454942 3.744827 4.246809 3.770509 2.489677 1.401530 0.000000 2.846765 2.420680 1.454392 2.786994 4.206002 5.062294 4.896167 3.744797 2.425172 1.407229 0.000000 2.439965 2.754660 2.476013 4.196972 5.615835 6.461243 6.202617 4.963922 3.741520 2.478826 1.413135 0.000000 1.411910 2.379232 2.850744 5.007567 6.387193 7.409139 7.339997 6.183608 4.871570 3.750684 2.447547 1.396935 0.000000 1.085936 2.153392 3.454936 5.740479 6.922065 8.173019 8.456543 7.516571 6.122432 5.339300 3.932701 3.425592 2.177335 0.000000 6.194067 4.845488 3.912035 2.149688 1.084516 2.166747 3.430432 3.837694 3.449550 4.601411 4.812174 6.182847 6.762699 6.959442 0.000000 8.174993 6.918979 5.715338 3.430294 2.152170 1.085664 2.162132 3.364807 3.931565 5.332454 6.119052 7.524518 8.431096 9.072273 2.498013 0.000000 8.478917 7.461021 6.072361 3.935653 3.426577 2.178385 1.085598 2.157566 3.449548 4.646917 5.865395 7.118150 8.312454 9.511065 4.333094 2.501826 0.000000 4.914432 4.587111 3.446714 3.448520 4.632492 4.902197 4.141096 2.766912 2.160903 1.086385 2.171224 2.740691 4.130544 5.986478 5.564404 5.972926 4.837612 0.000000 3.420772 3.840533 3.458862 4.864289 6.267240 6.940959 6.469044 5.140142 4.110280 2.718918 2.161339 1.085912 2.152592 4.319320 6.950705 8.024042 7.281544 2.530324 0.000000 2.164218 3.365854 3.936226 6.072041 7.461033 8.453133 8.314252 7.106520 5.842273 4.628969 3.427032 2.153701 1.085483 2.502695 7.848176 9.486539 9.255242 4.829376 2.474919 0.000000 3.681238 2.393465 1.341802 1.345696 2.375269 3.658157 4.194752 3.672983 2.456377 2.848735 2.463450 3.723803 4.191583 4.546858 2.573408 4.525749 5.280286 3.935102 4.614813 5.276945 0.000000 C13H7N(1+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.5979,-.8728,0;2.3452,-1.434,0;1.1252,-.7319,0;-1.1838,-.6625,0;-2.4228,-1.3543,0;-3.6337,-.6607,0;-3.6589,.7506,0;-2.4452,1.3989,0;-1.1869,.7926,0;.0436,1.4636,0;1.2372,.7181,0;2.518,1.3152,0;3.678,.5369,0;4.4981,-1.4801,0;-2.395,-2.4385,0;-4.5701,-1.2101,0;-4.6001,1.2915,-.0001;.071,2.5496,0;2.5968,2.3982,0;4.6511,1.0179,0;-.0477,-1.3837,0; 2.3174330 0.4655133 0.3876453 1 -553.931814499 3.7829 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= 2.75D-14 1.52D-09 XBig12= 3.05D+03 4.70D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.75D-14 1.52D-09 XBig12= 4.39D+02 4.65D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.90D+01 1.10D+00. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.41D-01 1.39D-01. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.38D-03 3.02D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 8.60D-06 3.31D-04. 58 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 2.97D-08 1.24D-05. 31 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 1.08D-10 8.51D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 2.98D-13 5.55D-08. 2 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 1.12D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 472 with 66 vectors. Isotropic polarizability for W= 0.000000 175.18 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 4-A -553.9318145 3.782895 0. 3.750441 3.717E-9 5.772E-5 0.1561143 0.1654606 14.8871143,4.4433987,-19.330513,17.3177563,0.0738509,-0.0054163 C01 [X(C13H7N1)] -0.388802 0.7122783 -0.0034611 0.4110162 0.0595846 0.0013794 0.7117157 0.2583823 0.0017747 -0.0004834 -0.0005705 -0.018777 0.0578908 0.1170386 -0.0002179 -0.435076 -0.0369063 -0.0013907 0.0013714 0.0006033 0.0250008 -0.6907275 -0.5197917 -0.0015062 -0.750091 -0.3947731 -0.0011741 -0.0008376 -0.0003364 0.1390463 -0.8921729 -0.7152636 -0.0015792 -0.3906982 -0.0526477 -0.0009316 -0.002516 -0.0021088 0.1146048 -0.2207473 -0.4861872 0.0006523 0.1078917 0.1958158 -0.0002217 -0.0010561 -0.0023755 -0.0170102 0.7189736 0.701588 0.00064 -0.0697528 0.0883137 -0.000542 0.0028537 0.0022566 -0.0138696 0.3646896 0.0504499 0.0012453 0.8404099 0.2995189 0.0021175 -0.0009984 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0.0555469 0.0001882 -0.0001815 0.0001871 0.1231298 0.0457444 0.0526417 -0.000408 0.0322436 0.0741387 0.0002404 -0.0003479 0.0003147 0.1176624 0.0942478 -0.0017461 -0.0001278 -0.0253247 0.0518074 0.0001358 -0.0000661 0.000216 0.1312562 0.9919215 0.82159 0.0019744 0.7796984 0.2222328 0.0015688 0.0020809 0.0017157 -0.2096774 286.193859|96.6006787|195.571158|0.5977708|-0.0854849|43.7712864 -0.000118260 0.000138192 -0.000003514 0.000017015 -0.000145720 -0.000000286 0.000032401 -0.000017506 0.000009290 -0.000013032 -0.000097839 -0.000001312 0.000130960 0.000103754 0.000002621 -0.000065541 0.000009238 -0.000000059 0.000103222 -0.000082912 -0.000002209 -0.000117081 0.000118061 0.000000990 0.000136023 0.000032408 0.000000269 -0.000030728 -0.000110853 -0.000001002 -0.000078139 0.000023006 -0.000003727 -0.000046574 -0.000025378 0.000000039 0.000101041 -0.000011395 0.000001591 0.000016741 -0.000031137 0.000001155 -0.000028801 -0.000033415 -0.000000423 0.000012125 -0.000001421 0.000000066 -0.000011687 0.000020788 0.000000998 0.000015165 0.000022940 0.000000718 -0.000007593 0.000009771 -0.000000014 -0.000009629 -0.000007623 -0.000000308 -0.000037627 0.000087041 -0.000004884 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:1.6623,1.6562,-.002;.8977,.5162,-.0015;-.509,.4647,-.0064;-2.5036,-.7005,-.0102;-3.1874,-1.9439,-.0092;-4.5819,-1.9977,-.0141;-5.3514,-.8144,-.0202;-4.666,.3787,-.0212;-3.2776,.5317,-.0166;-2.59,1.753,-.0176;-1.1827,1.7536,-.0125;-.4132,2.9389,-.0131;.983,2.8939,-.008;2.7476,1.6184,.002;-2.5891,-2.8484,-.0044;-5.0846,-2.96,-.0131;-6.4362,-.8547,-.024;-3.1424,2.6884,-.0222;-.9205,3.899,-.0177;1.553,3.8176,-.0085;-1.158,-.7097,-.0054; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6623,1.6562,-.002;.8977,.5162,-.0015;-.509,.4647,-.0064;-2.5036,-.7005,-.0102;-3.1874,-1.9439,-.0092;-4.5819,-1.9977,-.0141;-5.3514,-.8144,-.0202;-4.666,.3787,-.0212;-3.2776,.5317,-.0166;-2.59,1.753,-.0176;-1.1827,1.7536,-.0125;-.4132,2.9389,-.0131;.983,2.8939,-.008;2.7476,1.6184,.002;-2.5891,-2.8484,-.0044;-5.0846,-2.96,-.0131;-6.4362,-.8547,-.024;-3.1424,2.6884,-.0222;-.9205,3.899,-.0177;1.553,3.8176,-.0085;-1.158,-.7097,-.0054; chk=acridine-H2.d5.q1.m4.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.d5.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d5.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 44 741.6344830491 21 21 21 1.00e+00 60 F 0.000000 1.372670 0.000000 2.476738 1.407655 0.000000 4.786351 3.612412 2.310043 0.000000 6.039926 4.768689 3.602146 1.419046 0.000000 7.234727 6.028745 4.759422 2.449891 1.395492 0.000000 7.436161 6.389228 5.008518 2.850058 2.441060 1.411590 0.000000 6.455999 5.565428 4.157905 2.416684 2.753296 2.377918 1.375929 0.000000 5.066296 4.175342 2.769410 1.455062 2.477242 2.845912 2.472385 1.396821 0.000000 4.253426 3.700505 2.447468 2.454942 3.744827 4.246809 3.770509 2.489677 1.401530 0.000000 2.846765 2.420680 1.454392 2.786994 4.206002 5.062294 4.896167 3.744797 2.425172 1.407229 0.000000 2.439965 2.754660 2.476013 4.196972 5.615835 6.461243 6.202617 4.963922 3.741520 2.478826 1.413135 0.000000 1.411910 2.379232 2.850744 5.007567 6.387193 7.409139 7.339997 6.183608 4.871570 3.750684 2.447547 1.396935 0.000000 1.085936 2.153392 3.454936 5.740479 6.922065 8.173019 8.456543 7.516571 6.122432 5.339300 3.932701 3.425592 2.177335 0.000000 6.194067 4.845488 3.912035 2.149688 1.084516 2.166747 3.430432 3.837694 3.449550 4.601411 4.812174 6.182847 6.762699 6.959442 0.000000 8.174993 6.918979 5.715338 3.430294 2.152170 1.085664 2.162132 3.364807 3.931565 5.332454 6.119052 7.524518 8.431096 9.072273 2.498013 0.000000 8.478917 7.461021 6.072361 3.935653 3.426577 2.178385 1.085598 2.157566 3.449548 4.646917 5.865395 7.118150 8.312454 9.511065 4.333094 2.501826 0.000000 4.914432 4.587111 3.446714 3.448520 4.632492 4.902197 4.141096 2.766912 2.160903 1.086385 2.171224 2.740691 4.130544 5.986478 5.564404 5.972926 4.837612 0.000000 3.420772 3.840533 3.458862 4.864289 6.267240 6.940959 6.469044 5.140142 4.110280 2.718918 2.161339 1.085912 2.152592 4.319320 6.950705 8.024042 7.281544 2.530324 0.000000 2.164218 3.365854 3.936226 6.072041 7.461033 8.453133 8.314252 7.106520 5.842273 4.628969 3.427032 2.153701 1.085483 2.502695 7.848176 9.486539 9.255242 4.829376 2.474919 0.000000 3.681238 2.393465 1.341802 1.345696 2.375269 3.658157 4.194752 3.672983 2.456377 2.848735 2.463450 3.723803 4.191583 4.546858 2.573408 4.525749 5.280286 3.935102 4.614813 5.276945 0.000000 C13H7N(1+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.5979,-.8728,0;2.3452,-1.434,0;1.1252,-.7319,0;-1.1838,-.6625,0;-2.4228,-1.3543,0;-3.6337,-.6607,0;-3.6589,.7506,0;-2.4452,1.3989,0;-1.1869,.7926,0;.0436,1.4636,0;1.2372,.7181,0;2.518,1.3152,0;3.678,.5369,0;4.4981,-1.4801,0;-2.395,-2.4385,0;-4.5701,-1.2101,0;-4.6001,1.2915,-.0001;.071,2.5496,0;2.5968,2.3982,0;4.6511,1.0179,0;-.0477,-1.3837,0; 2.3174330 0.4655133 0.3876453 16 -554.082811111 3.7826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.00712 0.37744 -0.00307 0.01372 0.00520 0.03796 0.01292 0.34708 0.00494 0.03967 0.02061 0.00214 0.04129 0.01176 -0.00193 0.00365 0.00988 -0.00058 -0.00122 0.00206 0.02482 2.66844 141.43913 -1.15097 5.14115 1.94819 14.22532 4.83985 130.06139 1.85296 14.86689 7.72392 0.80199 15.47108 17.52625 -2.88271 5.43162 14.71487 -0.86078 -1.82174 3.06995 2.67346 0.95217 50.46900 -0.41070 1.83449 0.69516 5.07595 1.72698 46.40914 0.66118 5.30488 2.75609 0.28617 5.52047 6.25380 -1.02862 1.93814 5.25063 -0.30715 -0.65004 1.09544 0.95396 0.89010 47.17902 -0.38392 1.71490 0.64985 4.74505 1.61440 43.38381 0.61808 4.95906 2.57642 0.26751 5.16060 5.84613 -0.96157 1.81179 4.90835 -0.28712 -0.60767 1.02403 0.89177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.049393 -0.687200 0.110103 0.014923 -0.105757 -0.056132 0.003892 -0.660862 0.077543 -0.066155 -0.007778 -0.074676 -0.088404 0.030329 -0.009420 0.012288 0.031730 0.001264 -0.007613 0.015198 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0.0 1.0 -0.0602 0.9982 -0.0 -0.0095 -0.0071 0.0167 -5.076 -3.81 8.887 -1.811 -1.36 3.171 -1.693 -1.271 2.964 15 H 1 -0.0 0.0 1.0 -0.3859 0.9225 -0.0 0.9225 0.3859 0.0 -0.0091 -0.0065 0.0156 -4.833 -3.48 8.313 -1.724 -1.242 2.966 -1.612 -1.161 2.773 16 H 1 -0.0171 0.9999 -1.0E-4 -0.0 1.0E-4 1.0 0.9999 0.0171 0.0 -0.0166 -0.0151 0.0317 -8.865 -8.073 16.937 -3.163 -2.881 6.044 -2.957 -2.693 5.65 17 H 1 -0.0 0.0 1.0 0.9344 -0.3562 0.0 0.3562 0.9344 -0.0 -0.0128 -5.0E-4 0.0133 -6.85 -0.261 7.111 -2.444 -0.093 2.538 -2.285 -0.087 2.372 18 H 1 1.0 0.0098 0.0 -0.0 -0.0 1.0 -0.0098 1.0 0.0 -0.0076 -0.0067 0.0143 -4.063 -3.556 7.62 -1.45 -1.269 2.719 -1.355 -1.186 2.542 19 H 1 -0.3583 0.9336 -0.0 -0.0 0.0 1.0 0.9336 0.3583 -0.0 -0.0104 -0.0086 0.019 -5.558 -4.563 10.121 -1.983 -1.628 3.611 -1.854 -1.522 3.376 20 H 1 0.1258 2.0794 -0.0001 2.0832 -15.6969 -64.8073 -80.0079 4.0353 0.0001 0.0001 37.8072 -11.3033 -26.5039 4.0353 0.0001 0.0001 0.2777 14.4032 0.0001 1.5562 -7.1437 -0.0016 -0.0628 -1.1008 -0.0000 0.0007 -1807.5589 -612.5463 -87.1245 3.0028 0.0042 52.7605 0.0003 0.0001 -0.0001 -476.0661 -543.0686 -132.2785 0.0000 0.0002 2.3128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES15 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d5.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-554.0828111 S2=3.782639 S2-1=0. S2A=3.750445 RMSD=5.256e-09 Dipole=-0.3917264,0.7199273,-0.0034931 Quadrupole=15.1500169,4.5546727,-19.7046895,17.7264612,0.0749873,-0.0053305 PG=C01[X(C13H7N1)] 0 1.6623448581 1.6561774476 -0.0019932607 0 0.8977245702 0.5161874189 -0.0015029202 0 -0.5089805274 0.4647265182 -0.0064275937 0 -2.5036317166 -0.7004567651 -0.0102300743 0 -3.1874110118 -1.943894559 -0.0091580468 0 -4.581855388 -1.9977371275 -0.01405059 0 -5.3513949143 -0.8143703055 -0.0202137449 0 -4.6659694233 0.3786816172 -0.0211527207 0 -3.2775618698 0.5316950486 -0.0165557137 0 -2.5899517169 1.7529559193 -0.0175627423 0 -1.1827320529 1.7536326519 -0.0125019429 0 -0.4132235687 2.9388778987 -0.0131149368 0 0.9829772756 2.8938828472 -0.007969089 0 2.7476178958 1.6184492371 0.0020023982 0 -2.5891157986 -2.8484365058 -0.0044052741 0 -5.0846222283 -2.9599696637 -0.0131258619 0 -6.4362371542 -0.854702264 -0.0240477649 0 -3.1424263309 2.688360934 -0.0222351562 0 -0.9205186797 3.8990002346 -0.0176703572 0 1.5530448778 3.8176235577 -0.0085480788 0 -1.1579757461 -0.7096825703 -0.0053565289