Gaussian 16 GINC-DEPAZ22 ZGHIDA acridine-H2.a4.q1.m2 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.a4.q1.m2.gjf-178204/Gau-21871.inp" -scrdir="/temporal/zghida/acridine-H2.a4.q1.m2.gjf-178204/" chk=acridine-H2.a4.q1.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.a4.q1.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 0.0089 -179.9202 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 736.1745772359 21 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01687 0.01697 0.01720 0.01741 0.01765 0.01933 0.01962 0.01982 0.01989 0.02012 0.02110 0.02117 0.02146 0.02181 0.02226 0.02320 0.02345 0.13354 0.15998 0.16000 0.16000 0.16007 0.16018 0.16071 0.18507 0.21354 0.22033 0.22741 0.23639 0.23828 0.24551 0.24966 0.25032 0.30194 0.33629 0.33632 0.33645 0.33677 0.33682 0.33706 0.34144 0.36674 0.38603 0.39343 0.39983 0.40781 0.41166 0.41659 0.43091 0.44573 0.45782 0.48469 0.49909 0.50701 0.51221 0.51592 -2.82701368e-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 2.62918 2.65367 2.04996 2.68902 2.05000 2.75361 2.52892 2.63298 2.79835 2.54210 2.58756 2.67097 2.05194 2.63375 2.05108 2.67260 2.04873 2.60892 2.62391 2.66400 2.64213 2.05002 2.05026 2.10544 2.08901 2.08873 2.10085 2.12610 2.05623 2.06988 2.06825 2.14505 1.98519 2.14501 2.15298 2.22572 2.04708 2.12612 2.10998 2.10539 2.08621 2.09158 2.10702 2.10178 2.07438 2.09596 1.97651 2.21072 2.20171 2.00305 2.08511 2.19502 2.09447 2.08443 2.10429 2.11061 2.08939 2.08319 2.08707 0.00001 -3.14159 -3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00001 0.00000 -3.14156 -3.14158 0.00003 3.14156 -0.00001 -0.00006 3.14155 -3.14154 0.00008 0.00006 -3.14152 -0.00006 3.14156 3.14152 -0.00004 3.14156 -0.00002 -0.00002 3.14158 -0.00003 3.14157 3.14155 -0.00004 0.00003 -3.14155 -3.14157 0.00004 0.00002 3.14158 -3.14159 -0.00003 0.00006 -3.14151 -0.00001 3.14156 0.00001 -3.14157 -3.14156 0.00005 -0.00000 3.14159 3.14158 -0.00002 -0.00010 0.00015 0.00000 -0.00014 0.00002 -0.00026 0.00001 -0.00012 0.00043 -0.00026 0.00008 -0.00004 0.00004 -0.00007 -0.00002 0.00003 0.00004 -0.00024 0.00001 0.00011 -0.00019 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00006 0.00007 -0.00013 -0.00013 0.00016 -0.00013 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00001 -0.00006 -0.00011 0.00011 -0.00000 -0.00021 0.00020 -0.00002 -0.00019 0.00001 -0.00004 0.00003 -0.00005 -0.00001 0.00007 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00006 0.00009 -0.00030 0.00002 -0.00013 0.00044 -0.00013 0.00136 0.00008 0.00021 -0.00040 0.00017 0.00002 0.00001 0.00019 0.00006 -0.00033 0.00016 0.00024 -0.00003 0.00002 0.00002 -0.00005 0.00007 -0.00002 0.00024 -0.00027 0.00003 0.00004 0.00047 -0.00051 -0.00000 0.00085 -0.00085 -0.00016 0.00051 -0.00046 -0.00006 -0.00031 0.00019 0.00013 0.00048 -0.00036 -0.00012 -0.00053 0.00029 0.00024 -0.00010 0.00044 -0.00029 -0.00015 0.00028 0.00009 -0.00037 -0.00021 0.00009 0.00013 0.00073 -0.00003 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00004 -0.00005 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00010 0.00042 -0.00004 -0.00017 0.00009 -0.00054 -0.00040 -0.00034 0.00073 -0.00084 0.00001 0.00011 -0.00001 -0.00014 -0.00004 -0.00022 0.00012 -0.00045 -0.00013 -0.00003 -0.00031 0.00009 -0.00001 0.00001 0.00001 -0.00002 -0.00024 -0.00003 0.00027 0.00025 -0.00047 0.00023 0.00015 -0.00022 0.00007 -0.00032 0.00027 -0.00041 0.00014 0.00004 -0.00012 0.00008 -0.00010 0.00034 -0.00024 -0.00003 0.00021 -0.00017 -0.00069 0.00045 0.00013 -0.00059 -0.00016 -0.00026 0.00042 0.00001 -0.00016 0.00015 -0.00028 0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00007 0.00003 -0.00003 0.00001 -0.00000 0.00007 0.00005 -0.00006 -0.00012 -0.00005 -0.00002 0.00003 0.00003 -0.00001 -0.00000 0.00005 0.00008 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00006 -0.00000 -0.00001 -0.00004 -0.00005 -0.00000 -0.00001 0.00000 -0.00000 -0.00005 -0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00023 0.00036 0.00006 -0.00047 0.00011 -0.00067 0.00004 -0.00047 0.00209 -0.00076 0.00022 -0.00030 0.00016 -0.00012 -0.00003 -0.00003 0.00018 -0.00078 0.00003 0.00021 -0.00034 0.00011 0.00001 -0.00004 0.00007 -0.00003 -0.00000 -0.00030 0.00030 0.00028 -0.00000 -0.00028 0.00015 0.00062 -0.00077 -0.00048 0.00078 -0.00087 0.00009 -0.00027 0.00006 0.00021 0.00039 -0.00003 -0.00036 -0.00056 0.00050 0.00006 -0.00079 0.00089 -0.00015 -0.00074 0.00012 -0.00017 0.00005 -0.00021 -0.00008 0.00028 0.00046 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00000 -0.00004 0.00003 0.00000 0.00007 0.00004 -0.00005 -0.00009 -0.00003 -0.00002 0.00005 0.00004 0.00004 0.00002 0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 2.62895 2.65403 2.05002 2.68855 2.05011 2.75294 2.52896 2.63250 2.80043 2.54134 2.58778 2.67068 2.05210 2.63363 2.05105 2.67257 2.04890 2.60814 2.62395 2.66421 2.64179 2.05013 2.05027 2.10540 2.08908 2.08870 2.10085 2.12580 2.05653 2.07016 2.06825 2.14477 1.98534 2.14564 2.15221 2.22524 2.04787 2.12525 2.11007 2.10512 2.08627 2.09179 2.10741 2.10176 2.07402 2.09540 1.97700 2.21078 2.20092 2.00394 2.08496 2.19429 2.09458 2.08426 2.10435 2.11041 2.08931 2.08347 2.08753 0.00001 3.14159 -3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 -0.00000 3.14158 -3.14158 -0.00000 3.14158 -0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00003 -3.14154 -0.00001 -3.14159 3.14156 -0.00002 3.14159 0.00002 -0.00003 3.14156 0.00000 3.14159 -3.14158 0.00000 0.00001 -3.14158 -3.14157 0.00002 -0.00001 3.14157 3.14158 -0.00003 0.00001 -3.14157 -0.00000 3.14159 0.00002 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000431 0.000083 0.001269 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.406122e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 12 13 19 20 1.3913 1.4043 1.0848 1.423 1.0848 1.4571 1.3382 1.3933 1.4808 1.3452 1.3693 1.4134 1.0858 1.3937 1.0854 1.4143 1.0841 1.3806 1.3885 1.4097 1.3982 1.0848 1.085 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.6329 119.6916 119.6755 120.37 121.8167 117.8133 118.5956 118.5021 122.9023 113.743 122.9002 123.3568 127.5244 117.2892 121.8177 120.8931 120.6302 119.5311 119.8388 120.7235 120.4233 118.8531 120.0896 113.2455 126.6649 126.1488 114.7661 119.4683 125.7656 120.004 119.4288 120.5672 120.9292 119.7129 119.3578 119.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 0.0005 180.0001 -180.0 -0.0004 -0.0005 179.9998 179.9999 0.0003 0.0001 180.0016 -179.9995 0.002 179.998 -0.0007 -0.0036 -180.0023 180.0028 0.0044 0.0037 -179.996 -0.0037 -180.0021 179.996 -0.0024 179.9984 -0.0013 -0.0011 179.9995 -0.0017 179.9984 -180.0023 -0.0022 0.0015 -179.9974 -179.9986 0.0025 0.0013 179.9995 180.0002 -0.0015 0.0032 -179.9951 -0.0005 179.9981 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3.91998 3.94389 3.96251 3.97087 3.98582 4.04356 4.17482 4.23175 4.23920 4.32878 4.33628 4.57362 4.70633 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3369 0.9415 -2.0E-4 3.0E-4 3.0E-4 1.0 0.9415 0.3369 -4.0E-4 -0.0018 -2.0E-4 0.002 -0.235 -0.029 0.265 -0.084 -0.01 0.094 -0.079 -0.01 0.088 1 C 13 0.659 0.7521 -0.0 0.7521 -0.659 -1.0E-4 0.0 -0.0 1.0 -0.1229 -0.0977 0.2206 -16.493 -13.114 29.607 -5.885 -4.679 10.565 -5.502 -4.374 9.876 2 C 13 0.0 -0.0 1.0 0.9996 -0.0279 -0.0 0.0279 0.9996 0.0 -0.1009 -0.0023 0.1032 -13.545 -0.309 13.853 -4.833 -0.11 4.943 -4.518 -0.103 4.621 3 C 13 0.9369 0.3496 1.0E-4 -1.0E-4 0.0 1.0 -0.3496 0.9369 -1.0E-4 -0.084 -0.0387 0.1227 -11.274 -5.187 16.461 -4.023 -1.851 5.874 -3.761 -1.73 5.491 4 C 13 -0.0359 0.9994 -0.0 0.9994 0.0359 0.0 -0.0 0.0 1.0 -0.9996 0.4377 0.5619 -134.14 58.74 75.399 -47.864 20.96 26.904 -44.744 19.594 25.151 5 C 13 0.7376 -0.6752 1.0E-4 0.6752 0.7376 -1.0E-4 -0.0 1.0E-4 1.0 -0.1089 -0.0065 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0.0916 -6.851 -5.436 12.287 -2.445 -1.94 4.384 -2.285 -1.813 4.098 13 C 13 0.0 0.0 1.0 0.155 0.9879 -0.0 0.9879 -0.155 -0.0 -0.0038 -0.0031 0.0069 -2.026 -1.656 3.681 -0.723 -0.591 1.314 -0.676 -0.552 1.228 14 H 1 1.0 -0.0086 -0.0 0.0 -0.0 1.0 0.0086 1.0 0.0 -0.0149 -0.0045 0.0194 -7.973 -2.385 10.359 -2.845 -0.851 3.696 -2.66 -0.796 3.455 15 H 1 0.9548 -0.2974 1.0E-4 1.0E-4 6.0E-4 1.0 0.2974 0.9548 -6.0E-4 -0.0174 0.0084 0.009 -9.279 4.493 4.786 -3.311 1.603 1.708 -3.095 1.499 1.596 16 H 1 -0.261 0.9653 -1.0E-4 -1.0E-4 0.0 1.0 0.9653 0.261 1.0E-4 -0.0088 0.0018 0.007 -4.674 0.934 3.74 -1.668 0.333 1.335 -1.559 0.311 1.248 17 H 1 -0.0 -0.0 1.0 0.8688 0.4952 1.0E-4 -0.4952 0.8688 -0.0 -0.0078 -0.0012 0.009 -4.138 -0.64 4.778 -1.476 -0.228 1.705 -1.38 -0.214 1.594 18 H 1 -0.0 -1.0E-4 1.0 0.9594 -0.2822 -0.0 0.2822 0.9594 1.0E-4 -0.0102 -3.0E-4 0.0106 -5.459 -0.184 5.643 -1.948 -0.066 2.014 -1.821 -0.061 1.882 19 H 1 -0.1886 0.9821 0.0 0.0 -0.0 1.0 0.9821 0.1886 -0.0 -0.0086 -0.0038 0.0125 -4.61 -2.035 6.645 -1.645 -0.726 2.371 -1.538 -0.679 2.216 20 H 1 0.4132 1.9483 -0.0002 1.9916 -14.0502 -63.5101 -78.4949 -1.6000 0.0002 0.0002 37.9682 -11.4917 -26.4765 -1.6000 0.0002 0.0002 -7.4538 13.0358 0.0000 8.7671 1.7901 -0.0048 0.6647 -1.1566 -0.0008 0.0023 -1833.6363 -590.3155 -78.0518 3.1992 0.0044 -22.1510 0.0019 0.0002 -0.0001 -448.0310 -536.6169 -126.8503 -0.0010 0.0008 -0.6809 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -553.9344532 1.650881 0. 0.819835 8.59E-9 1.789E-4 20.2832819,-0.5989977,-19.6842842,15.1805186,0.0998456,-0.0038456 C01 [X(C13H7N1)] -0.2371569 0.7468147 -0.0033038 0.000021189 -0.000257384 0.000001073 -0.000151081 0.000048616 -0.000000649 0.000127296 0.000340450 0.000002730 0.000280259 -0.000598397 0.000005280 0.000193145 -0.000081846 -0.000000941 -0.000077408 0.000280461 -0.000000016 -0.000062743 0.000030491 -0.000000716 -0.000026967 -0.000203314 0.000002723 0.000136217 0.000647976 -0.000002589 -0.000261282 0.000096938 -0.000002461 0.000028588 -0.000624621 0.000000740 0.000243796 0.000070258 0.000001808 -0.000272908 0.000210554 -0.000002165 0.000004973 0.000016403 -0.000000218 0.000039071 -0.000003031 0.000000591 0.000024708 -0.000051833 -0.000000357 0.000019895 -0.000027554 0.000000965 0.000006673 0.000047903 -0.000000983 -0.000037070 0.000002894 -0.000000809 0.000030122 -0.000026095 0.000000478 -0.000266474 0.000081131 -0.000004484 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:1.6612,1.676,-.0015;.9491,.4807,-.0003;-.4738,.491,-.0056;-2.466,-.696,-.0092;-3.2092,-1.8746,-.0082;-4.5727,-2.0008,-.0129;-5.3337,-.8098,-.0195;-4.7055,.4343,-.0211;-3.2945,.5313,-.0161;-2.548,1.6926,-.017;-1.162,1.7754,-.0121;-.4077,2.9663,-.0131;.9893,2.9091,-.0078;2.7457,1.6553,.0025;1.4483,-.4824,.0045;-5.0576,-2.9723,-.0116;-6.4175,-.8675,-.0234;-5.2925,1.3457,-.0261;-.9206,3.9222,-.018;1.5595,3.8321,-.0086;-1.1209,-.6804,-.0042; Gaussian 16 GINC-DEPAZ22 ZGHIDA acridine-H2.a4.q1.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:1.6612,1.676,-.0015;.9491,.4807,-.0003;-.4738,.491,-.0056;-2.466,-.696,-.0092;-3.2092,-1.8746,-.0082;-4.5727,-2.0008,-.0129;-5.3337,-.8098,-.0195;-4.7055,.4343,-.0211;-3.2945,.5313,-.0161;-2.548,1.6926,-.017;-1.162,1.7754,-.0121;-.4077,2.9663,-.0131;.9893,2.9091,-.0078;2.7457,1.6553,.0025;1.4483,-.4824,.0045;-5.0576,-2.9723,-.0116;-6.4175,-.8675,-.0234;-5.2925,1.3457,-.0261;-.9206,3.9222,-.018;1.5595,3.8321,-.0086;-1.1209,-.6804,-.0042; acridine-H2.a4.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 12 13 19 20 1.3913 1.4043 1.0848 1.423 1.0848 1.4571 1.3382 1.3933 1.4808 1.3452 1.3693 1.4134 1.0858 1.3937 1.0854 1.4143 1.0841 1.3806 1.3885 1.4097 1.3982 1.0848 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.6329 119.6916 119.6755 120.37 121.8167 117.8133 118.5956 118.5021 122.9023 113.743 122.9002 123.3568 127.5244 117.2892 121.8177 120.8931 120.6302 119.5311 119.8388 120.7235 120.4233 118.8531 120.0896 113.2455 126.6649 126.1488 114.7661 119.4683 125.7656 120.004 119.4288 120.5672 120.9292 119.7129 119.3578 119.5806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 0.0005 -179.9999 -180.0 -0.0004 -0.0005 179.9998 179.9999 0.0003 0.0001 -179.9984 -179.9995 0.002 179.998 -0.0007 -0.0036 179.9977 -179.9972 0.0044 0.0037 -179.996 -0.0037 179.9979 179.996 -0.0024 179.9984 -0.0013 -0.0011 179.9995 -0.0017 179.9984 179.9977 -0.0022 0.0015 -179.9974 -179.9986 0.0025 0.0013 179.9995 -179.9998 -0.0015 0.0032 -179.9951 -0.0005 179.9981 0.0006 -179.9988 -179.9979 0.0027 0.0 179.9996 179.9994 -0.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01137 0.01351 0.01382 0.01431 0.01575 0.01875 0.02002 0.02095 0.02111 0.02363 0.02449 0.02548 0.02571 0.02608 0.02645 0.02791 0.03020 0.03106 0.10858 0.10907 0.11263 0.11490 0.12247 0.12356 0.12539 0.14957 0.15842 0.16770 0.17178 0.18521 0.18623 0.19120 0.19646 0.20685 0.22647 0.27302 0.29312 0.29936 0.34321 0.35804 0.36323 0.36462 0.36538 0.36628 0.36692 0.36740 0.36837 0.36998 0.41090 0.41534 0.42253 0.42723 0.45337 0.48050 0.49067 0.50589 0.54649 Angle between quadratic step and forces= 19.88 degrees. 1 2 0.00039330 0.00000024 0.00000013 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 2.62918 2.65367 2.04996 2.68902 2.05000 2.75361 2.52892 2.63298 2.79835 2.54210 2.58756 2.67097 2.05194 2.63375 2.05108 2.67260 2.04873 2.60892 2.62391 2.66400 2.64213 2.05002 2.05026 2.10544 2.08901 2.08873 2.10085 2.12610 2.05623 2.06988 2.06825 2.14505 1.98519 2.14501 2.15298 2.22572 2.04708 2.12612 2.10998 2.10539 2.08621 2.09158 2.10702 2.10178 2.07438 2.09596 1.97651 2.21072 2.20171 2.00305 2.08511 2.19502 2.09447 2.08443 2.10429 2.11061 2.08939 2.08319 2.08707 0.00001 -3.14159 -3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00001 0.00000 -3.14156 -3.14158 0.00003 3.14156 -0.00001 -0.00006 3.14155 -3.14154 0.00008 0.00006 -3.14152 -0.00006 3.14156 3.14152 -0.00004 3.14156 -0.00002 -0.00002 3.14158 -0.00003 3.14157 3.14155 -0.00004 0.00003 -3.14155 -3.14157 0.00004 0.00002 3.14158 -3.14159 -0.00003 0.00006 -3.14151 -0.00001 3.14156 0.00001 -3.14157 -3.14156 0.00005 -0.00000 3.14159 3.14158 -0.00002 -0.00010 0.00015 0.00000 -0.00014 0.00002 -0.00025 0.00001 -0.00012 0.00043 -0.00026 0.00008 -0.00004 0.00004 -0.00007 -0.00002 0.00003 0.00004 -0.00024 0.00001 0.00011 -0.00019 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00006 0.00007 -0.00013 -0.00013 0.00016 -0.00013 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00001 -0.00006 -0.00011 0.00011 -0.00000 -0.00021 0.00020 -0.00002 -0.00019 0.00001 -0.00004 0.00003 -0.00005 -0.00001 0.00007 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00051 0.00001 -0.00041 0.00005 -0.00131 0.00028 -0.00035 0.00227 -0.00088 0.00023 -0.00030 0.00014 -0.00013 -0.00007 0.00006 0.00013 -0.00075 0.00022 0.00049 -0.00053 0.00005 -0.00002 -0.00001 0.00021 -0.00021 -0.00009 -0.00025 0.00033 0.00035 -0.00007 -0.00028 0.00002 0.00071 -0.00073 -0.00038 0.00079 -0.00088 0.00009 -0.00031 -0.00011 0.00042 0.00046 0.00008 -0.00054 -0.00057 0.00041 0.00017 -0.00090 0.00108 -0.00003 -0.00106 0.00005 -0.00042 0.00037 -0.00027 -0.00032 0.00059 0.00041 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00006 0.00004 -0.00005 -0.00008 -0.00006 -0.00007 0.00006 0.00004 0.00007 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 -0.00000 0.00003 -0.00006 -0.00009 0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00023 0.00051 0.00001 -0.00041 0.00005 -0.00131 0.00028 -0.00035 0.00227 -0.00088 0.00023 -0.00030 0.00014 -0.00013 -0.00007 0.00006 0.00013 -0.00075 0.00022 0.00049 -0.00053 0.00005 -0.00002 -0.00001 0.00021 -0.00021 -0.00009 -0.00025 0.00033 0.00035 -0.00007 -0.00028 0.00002 0.00071 -0.00073 -0.00038 0.00079 -0.00088 0.00009 -0.00031 -0.00011 0.00042 0.00046 0.00008 -0.00054 -0.00057 0.00041 0.00017 -0.00090 0.00108 -0.00003 -0.00106 0.00005 -0.00042 0.00037 -0.00027 -0.00032 0.00059 0.00041 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00006 0.00004 -0.00005 -0.00008 -0.00006 -0.00007 0.00006 0.00004 0.00007 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 -0.00000 0.00003 -0.00006 -0.00009 0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00001 0.00002 2.62894 2.65417 2.04997 2.68861 2.05005 2.75230 2.52919 2.63263 2.80062 2.54122 2.58778 2.67068 2.05208 2.63362 2.05101 2.67266 2.04886 2.60817 2.62413 2.66449 2.64160 2.05008 2.05023 2.10544 2.08922 2.08852 2.10077 2.12586 2.05656 2.07023 2.06818 2.14477 1.98521 2.14573 2.15225 2.22534 2.04787 2.12524 2.11007 2.10508 2.08610 2.09200 2.10748 2.10186 2.07384 2.09538 1.97692 2.21088 2.20081 2.00413 2.08509 2.19397 2.09451 2.08401 2.10467 2.11034 2.08907 2.08378 2.08749 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 -3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 -0.00000 3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000431 0.000083 0.001539 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.754948e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 12 13 19 20 1.3913 1.4043 1.0848 1.423 1.0848 1.4571 1.3382 1.3933 1.4808 1.3452 1.3693 1.4134 1.0858 1.3937 1.0854 1.4143 1.0841 1.3806 1.3885 1.4097 1.3982 1.0848 1.085 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.6329 119.6916 119.6755 120.37 121.8167 117.8133 118.5956 118.5021 122.9023 113.743 122.9002 123.3568 127.5244 117.2892 121.8177 120.8931 120.6302 119.5311 119.8388 120.7235 120.4233 118.8531 120.0896 113.2455 126.6649 126.1488 114.7661 119.4683 125.7656 120.004 119.4288 120.5672 120.9292 119.7129 119.3578 119.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 0.0005 180.0001 180.0 -0.0004 -0.0005 179.9998 -180.0001 0.0003 0.0001 180.0016 180.0005 0.002 179.998 -0.0007 -0.0036 -180.0023 -179.9972 0.0044 0.0037 -179.996 -0.0037 179.9979 -180.004 -0.0024 -180.0016 -0.0013 -0.0011 179.9995 -0.0017 -180.0016 179.9977 -0.0022 0.0015 -179.9974 -179.9986 0.0025 0.0013 179.9995 180.0002 -0.0015 0.0032 -179.9951 -0.0005 179.9981 0.0006 180.0012 -179.9979 0.0027 0.0 179.9996 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 46 45 740.0097548192 21 21 21 1.00e+00 60 F 0.000000 1.391300 0.000000 2.441807 1.422966 0.000000 4.760274 3.612181 2.319026 0.000000 6.027204 4.779022 3.616391 1.393310 0.000000 7.237364 6.053746 4.796821 2.477972 1.369277 0.000000 7.423442 6.413989 5.030962 2.869948 2.376412 1.413418 0.000000 6.486620 5.654801 4.232061 2.508583 2.751359 2.438757 1.393722 0.000000 5.086204 4.243962 2.821019 1.480822 2.407409 2.836401 2.440638 1.414279 0.000000 4.209244 3.701196 2.397165 2.390097 3.627997 4.211977 3.744620 2.497605 1.380581 0.000000 2.824912 2.476475 1.457145 2.794356 4.184904 5.088447 4.907788 3.788787 2.468915 1.388515 0.000000 2.438247 2.831800 2.476223 4.201154 5.593126 6.482249 6.206846 4.988226 3.776692 2.490669 1.409729 0.000000 1.404260 2.428717 2.826313 4.993631 6.364847 7.419080 7.335586 6.209304 4.899533 3.740673 2.431755 1.398156 0.000000 1.084792 2.146548 3.423653 5.717655 6.922568 8.180865 8.447173 7.550643 6.144007 5.293938 3.909602 3.415095 2.158027 0.000000 2.168859 1.084813 2.154568 3.920183 4.861163 6.209502 6.789948 6.221745 4.850009 4.549933 3.451293 3.916433 3.422422 2.500632 0.000000 8.170019 6.928527 5.745076 3.449344 2.149818 1.085839 2.180090 3.424800 3.922233 5.297179 6.141403 7.542531 8.435449 9.072386 6.966163 0.000000 8.469663 7.489025 6.097009 3.955260 3.362708 2.165205 1.085384 2.150782 3.421962 4.639775 5.882669 7.128600 8.314112 9.504269 7.875320 2.505942 0.000000 6.961560 6.301322 4.893960 3.486867 3.835495 3.423133 2.155946 1.084139 2.157628 2.766348 4.152843 5.146680 6.473476 8.044277 6.984396 4.324477 2.482767 0.000000 3.422175 3.916607 3.460182 4.869925 6.232184 6.958378 6.470444 5.146867 4.139258 2.760291 2.160327 1.084827 2.162030 4.310616 5.001259 8.040456 7.290880 5.074584 0.000000 2.158559 3.406566 3.911231 6.058810 7.436889 8.463249 8.310461 7.127080 5.870029 4.631329 3.411263 2.149266 1.084951 2.479087 4.315984 9.491428 9.258503 7.289206 2.481779 0.000000 3.645895 2.373424 1.338245 1.345221 2.405639 3.695687 4.214810 3.753945 2.488593 2.769163 2.456156 3.715839 4.163851 4.517379 2.576847 4.555304 5.299975 4.637696 4.606971 5.248596 0.000000 C13H7N(1+,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:3.5998,-.7058,-.0001;2.3903,-1.3936,-.0001;1.1581,-.682,0;-1.1605,-.7305,.0001;-2.3887,-1.3883,.0001;-3.6366,-.8248,0;-3.7103,.5867,-.0001;-2.5497,1.3583,-.0001;-1.2749,.7459,0;-.0522,1.3872,.0001;1.1939,.7747,0;2.4379,1.4378,0;3.6244,.6982,0;4.5327,-1.2594,-.0001;2.3489,-2.4776,-.0001;-4.5381,-1.4302,0;-4.6813,1.0717,-.0002;-2.6101,2.4407,-.0001;2.4638,2.5223,.0001;4.576,1.2193,0;.0169,-1.3811,.0001; 2.3178222 0.4613258 0.3847478 1 -553.934453241 1.6509 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=916754498. 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= 2.72D+03 3.82D+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= 3.95D+02 4.17D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.98D+01 1.29D+00. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.68D-01 8.99D-02. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.46D-03 4.13D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 7.64D-06 3.11D-04. 57 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 3.18D-08 1.68D-05. 30 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 1.04D-10 7.67D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 4.13D-13 5.84D-08. 2 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 1.70D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 470 with 66 vectors. Isotropic polarizability for W= 0.000000 173.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.492 0.535 137.545 0.000 0.000 44.039 705.428 22.411 302.461 0.000 -0.001 71.024 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 -0.00569 0.03167 0.00853 0.00770 -0.30921 -0.00322 -0.03345 0.03949 -0.03695 0.31667 -0.00664 0.03570 0.00541 -0.00017 -0.00154 -0.01314 -0.00397 -0.00337 -0.00239 -0.00139 0.03884 -6.39162 35.59788 9.58679 8.65830 -347.61589 -3.61989 -37.60603 44.38942 -41.54082 355.99746 -7.46648 40.13685 6.07698 -0.77700 -6.90211 -58.72953 -17.73917 -15.04473 -10.66660 -6.20546 12.54919 -2.28069 12.70221 3.42081 3.08949 -124.03799 -1.29167 -13.41877 15.83925 -14.82280 127.02875 -2.66423 14.32183 2.16842 -0.27725 -2.46285 -20.95616 -6.32978 -5.36833 -3.80611 -2.21426 4.47786 -2.13202 11.87418 3.19781 2.88810 -115.95218 -1.20747 -12.54402 14.80672 -13.85653 118.74797 -2.49055 13.38821 2.02706 -0.25918 -2.30230 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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:1.6612,1.676,-.0015;.9491,.4807,-.0003;-.4738,.491,-.0056;-2.466,-.696,-.0092;-3.2092,-1.8746,-.0082;-4.5727,-2.0008,-.0129;-5.3337,-.8098,-.0195;-4.7055,.4343,-.0211;-3.2945,.5313,-.0161;-2.548,1.6926,-.017;-1.162,1.7754,-.0121;-.4077,2.9663,-.0131;.9893,2.9091,-.0078;2.7457,1.6553,.0025;1.4483,-.4824,.0045;-5.0576,-2.9723,-.0116;-6.4175,-.8675,-.0234;-5.2925,1.3457,-.0261;-.9206,3.9222,-.018;1.5595,3.8321,-.0086;-1.1209,-.6804,-.0042; chk=acridine-H2.a4.q1.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.a4.q1.m2 Redundant internal coordinates found in file. (old form). 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ22 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.a4.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-554.085722 S2=1.650986 S2-1=0. S2A=0.820461 RMSD=5.322e-09 Dipole=-0.2372038,0.7471682,-0.0033057 Quadrupole=20.6945237,-0.6281126,-20.0664111,15.502289,0.1017734,-0.0037605 PG=C01 [X(C13H7N1)] 0 1.661155859 1.6759826779 -0.001500945 0 0.9490896144 0.4807105933 -0.0003497746 0 -0.4738295746 0.4909755582 -0.0055775099 0 -2.4660265767 -0.6960457978 -0.0091502647 0 -3.2092179397 -1.8745955398 -0.008168147 0 -4.5726567672 -2.0008222296 -0.0128817565 0 -5.3337006498 -0.809805892 -0.0195253336 0 -4.7054824268 0.4343006708 -0.0210904648 0 -3.294541336 0.5312879737 -0.0161004286 0 -2.5480265896 1.6926318037 -0.0169693036 0 -1.1619872253 1.7753700135 -0.0121238958 0 -0.4076577403 2.9663027169 -0.0130949999 0 0.9893166188 2.9090834042 -0.0078136514 0 2.7457438141 1.6553139993 0.0025240535 0 1.4483063941 -0.4823983517 0.0044897306 0 -5.0576446127 -2.9723325001 -0.0116008048 0 -6.4175424928 -0.8675090371 -0.0234340594 0 -5.2925228536 1.3457363412 -0.0261499035 0 -0.9206408369 3.9221653176 -0.0179501981 0 1.5594874536 3.8321338999 -0.0086258842 0 -1.120904782 -0.680430052 -0.0042304588