Gaussian 16 GINC-CIBELES2-160 ZGHIDA acridine-H2+.a1.q0.m1 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 46 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 0 1 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;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-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+.a1.q0.m1.gjf-177975/Gau-16981.inp" -scrdir="/temporal/zghida/acridine-H2+.a1.q0.m1.gjf-177975/" chk=acridine-H2+.a1.q0.m1.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+.a1.q0.m1 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 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 8 16 9 17 10 11 18 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 1.3646 1.1 1.4328 1.1005 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 1 3 2 2 11 5 5 9 4 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 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 8 16 16 9 17 17 8 10 10 11 18 18 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 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 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 D53 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 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 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 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 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 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 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 0.0013 179.9091 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -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|estimate D2E/DX2 245 A 245 A 441 245 739.0468470841 21 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01686 0.01697 0.01745 0.01782 0.01814 0.01964 0.01981 0.01992 0.02003 0.02073 0.02100 0.02120 0.02149 0.02180 0.02225 0.02342 0.02346 0.14101 0.15761 0.16000 0.16000 0.16002 0.16010 0.16087 0.19126 0.20585 0.22010 0.22738 0.23235 0.23959 0.24660 0.25050 0.26999 0.28543 0.33588 0.33629 0.33637 0.33663 0.33677 0.33724 0.33994 0.37394 0.38560 0.39248 0.39956 0.40409 0.41219 0.41424 0.42729 0.43180 0.45691 0.49342 0.49992 0.51093 0.54664 0.87104 -1.18317208e-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 D53 2.59151 2.69168 2.05231 2.69665 2.04991 2.72589 2.54923 2.68027 2.79080 2.50547 2.33940 2.66816 2.61159 2.04805 2.72450 2.05517 2.63774 2.64857 2.05571 2.69642 2.59043 2.05395 2.05172 2.10846 2.09377 2.08096 2.10430 2.13018 2.04871 2.07000 2.06739 2.14579 1.89795 2.22001 2.16522 2.21713 2.24623 1.93170 2.20702 2.14447 2.14840 2.08283 2.05195 2.12496 2.02447 2.13375 2.10732 2.09296 2.08290 2.05895 2.07871 2.14553 2.10418 2.07144 2.10757 2.10072 2.08500 2.09746 2.06461 0.00001 3.14158 -3.14159 -0.00003 -0.00000 3.14159 -3.14158 0.00001 -0.00002 3.14157 -3.14158 0.00001 3.14159 0.00001 -0.00000 -3.14158 -3.14158 0.00001 -0.00007 3.14145 -0.00003 3.14158 -3.14155 0.00006 -3.14154 -0.00003 0.00021 -0.00021 3.14147 0.00010 -3.14146 -3.14158 0.00005 0.00001 3.14158 3.14157 -0.00004 -0.00005 3.14158 3.14156 0.00000 0.00003 -3.14158 3.14158 -0.00003 0.00000 -3.14157 -3.14157 0.00004 -0.00001 3.14159 3.14156 -0.00003 0.00009 -0.00004 -0.00002 -0.00011 -0.00001 -0.00010 -0.00002 -0.00002 0.00011 -0.00015 -0.00002 -0.00007 -0.00013 0.00002 0.00003 -0.00002 -0.00018 0.00004 -0.00001 -0.00002 0.00004 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00003 -0.00002 0.00013 -0.00015 0.00002 -0.00019 0.00012 0.00004 -0.00004 -0.00001 -0.00001 -0.00006 0.00006 -0.00010 -0.00003 0.00013 -0.00000 0.00003 -0.00002 0.00003 0.00002 -0.00005 -0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00025 0.00010 -0.00033 0.00008 -0.00042 0.00030 -0.00016 0.00074 -0.00007 0.00065 -0.00036 0.00004 0.00018 -0.00026 -0.00000 -0.00035 0.00021 0.00008 -0.00013 0.00017 0.00009 0.00008 -0.00008 -0.00003 0.00011 -0.00006 -0.00010 0.00016 0.00025 -0.00004 -0.00020 0.00051 -0.00026 -0.00025 -0.00060 0.00009 0.00040 -0.00015 -0.00025 -0.00010 0.00003 0.00007 -0.00030 -0.00003 0.00034 0.00003 0.00014 -0.00017 0.00023 -0.00011 -0.00012 0.00002 0.00007 -0.00010 -0.00003 0.00007 -0.00004 0.00023 -0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00012 0.00002 -0.00006 -0.00007 0.00003 0.00002 0.00009 -0.00002 -0.00011 0.00003 0.00001 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00010 0.00006 -0.00013 -0.00007 -0.00009 -0.00001 -0.00011 0.00013 -0.00000 -0.00031 -0.00062 0.00002 -0.00025 -0.00009 0.00020 -0.00004 -0.00018 -0.00000 -0.00006 -0.00000 -0.00001 -0.00007 -0.00008 0.00004 -0.00006 0.00002 -0.00010 -0.00008 0.00018 0.00002 -0.00002 0.00001 0.00020 -0.00038 0.00019 -0.00041 0.00055 -0.00021 0.00004 0.00017 0.00005 -0.00038 0.00033 -0.00018 -0.00011 0.00029 0.00001 0.00008 -0.00010 -0.00002 0.00014 -0.00012 -0.00016 0.00016 -0.00001 0.00006 0.00006 -0.00012 -0.00008 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00004 -0.00019 0.00015 0.00020 0.00018 -0.00013 -0.00014 -0.00028 0.00011 -0.00003 0.00023 0.00007 -0.00019 -0.00018 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00010 0.00002 0.00009 0.00000 -0.00004 -0.00003 0.00004 0.00005 0.00000 -0.00003 -0.00000 -0.00003 0.00002 -0.00001 0.00005 0.00002 0.00027 -0.00019 -0.00002 -0.00040 -0.00001 -0.00043 0.00019 -0.00002 0.00073 -0.00038 0.00003 -0.00034 -0.00020 0.00009 -0.00006 -0.00004 -0.00053 0.00021 0.00001 -0.00013 0.00016 0.00002 0.00001 -0.00003 -0.00009 0.00013 -0.00016 -0.00018 0.00034 0.00026 -0.00007 -0.00020 0.00071 -0.00064 -0.00006 -0.00101 0.00064 0.00019 -0.00011 -0.00008 -0.00005 -0.00035 0.00040 -0.00048 -0.00014 0.00063 0.00004 0.00023 -0.00027 0.00021 0.00004 -0.00024 -0.00013 0.00024 -0.00010 0.00003 0.00013 -0.00016 0.00015 -0.00001 0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00007 0.00017 0.00014 0.00011 -0.00010 -0.00012 -0.00019 0.00009 -0.00014 0.00026 0.00008 -0.00018 -0.00019 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00009 0.00004 0.00006 0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 2.59178 2.69149 2.05228 2.69625 2.04990 2.72545 2.54942 2.68025 2.79153 2.50509 2.33943 2.66781 2.61139 2.04814 2.72445 2.05513 2.63722 2.64878 2.05572 2.69629 2.59059 2.05397 2.05173 2.10843 2.09368 2.08108 2.10414 2.13000 2.04905 2.07027 2.06733 2.14559 1.89866 2.21937 2.16516 2.21612 2.24688 1.93189 2.20690 2.14439 2.14835 2.08248 2.05235 2.12448 2.02433 2.13438 2.10736 2.09319 2.08264 2.05916 2.07874 2.14528 2.10405 2.07167 2.10747 2.10076 2.08513 2.09730 2.06477 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00001 -0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 3.14157 -0.00002 -0.00015 -3.14157 0.00011 -3.14149 3.14153 -0.00007 3.14145 0.00006 0.00007 0.00005 3.14154 -0.00008 3.14154 -3.14158 0.00004 -0.00000 -3.14159 3.14157 -0.00002 0.00003 -3.14157 -3.14157 0.00002 -0.00000 3.14158 -3.14158 0.00000 -0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000050 0.001679 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.915872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 8 16 9 17 10 11 18 12 13 19 20 1.3714 1.4244 1.086 1.427 1.0848 1.4425 1.349 1.4183 1.4768 1.3258 1.238 1.4119 1.382 1.0838 1.4417 1.0875 1.3958 1.4016 1.0878 1.4269 1.3708 1.0869 1.0857 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 1 3 2 2 11 5 5 9 4 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 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 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.8059 119.9641 119.23 120.5675 122.0503 117.3822 118.6023 118.4529 122.9448 108.7446 127.1973 124.0581 127.032 128.6995 110.6783 126.4527 122.869 123.0943 119.3376 117.5681 121.7512 115.9937 122.255 120.7405 119.918 119.3415 117.9693 119.1011 122.9296 120.5606 118.6845 120.7549 120.3626 119.462 120.1754 118.2936 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 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 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 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 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 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 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0007 -180.001 -179.9998 -0.0015 0.0 -180.0001 180.0005 0.0004 -0.0009 -180.0011 180.0007 0.0005 179.9996 0.0005 -0.0002 180.0007 180.0005 0.0003 -0.0042 -180.0083 -0.0016 -180.0007 180.0024 0.0033 180.0029 -0.0019 0.0123 -0.0121 179.9928 0.0055 180.0073 -179.9992 0.0027 0.0003 -180.0006 179.9985 -0.0025 -0.003 -180.0007 -180.0021 0.0002 0.0017 180.0008 -180.0006 -0.0015 0.0002 -179.9986 -179.9989 0.0024 -0.0004 179.9997 179.9983 -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|-DE/DX = 0.0 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:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.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;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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2.2771248 0.4746174 0.3927560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 0.007885927 0.004625522 -0.000087976 0.001180859 -0.021571900 0.000233400 -0.036433615 -0.038568108 -0.000254527 0.089402148 -0.016462946 0.000243831 -0.145462655 0.024952372 0.000017799 0.153763261 0.021903587 0.000005301 -0.045528210 -0.025035443 -0.000174151 0.011851258 0.009211025 -0.000166216 -0.027583710 0.007746319 0.000024478 0.002525448 0.002243858 0.000054970 -0.001382330 0.015236844 -0.000008503 -0.008665050 0.008220738 -0.000130033 0.008287049 0.009416441 0.000134146 -0.009403450 -0.002227405 -0.000035854 -0.006307566 0.007964678 -0.000114582 0.007590847 0.005044695 0.000056332 0.001489513 -0.010309591 0.000117967 0.004499012 -0.008388832 0.000014296 0.005428293 -0.006911129 0.000076376 -0.006167932 -0.007102938 -0.000060535 -0.006969098 0.020012213 0.000053480 0.153763261 0.031602459 9 -554.245374842 PT1783.700S 2020-01-31T14:00:24.000 Mulliken charges: 1 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 -0.092032 -0.077551 0.239046 0.231824 -0.037108 -0.036198 -0.103281 -0.109459 0.117011 -0.139895 0.113809 -0.122653 -0.095196 0.098495 0.107637 0.100733 0.107440 0.102537 0.089981 0.094420 -0.589558 -0.00000 -14.33203 -10.25672 -10.23431 -10.22654 -10.22047 -10.21921 -10.21373 -10.21232 -10.20446 -10.20331 -10.20254 -10.19915 -10.19532 -10.19315 -0.95290 -0.86565 -0.85230 -0.80807 -0.76379 -0.74945 -0.73219 -0.66089 -0.63714 -0.60941 -0.58961 -0.54940 -0.53280 -0.50682 -0.48688 -0.46686 -0.44889 -0.43627 -0.42637 -0.42034 -0.41462 -0.40480 -0.37527 -0.36558 -0.35966 -0.33451 -0.31615 -0.27118 -0.26776 -0.25656 -0.25235 -0.21902 -0.07850 -0.06919 -0.02741 0.00228 0.02763 0.06379 0.09270 0.10342 0.12594 0.15003 0.15612 0.16205 0.17291 0.18029 0.20882 0.22001 0.24302 0.25823 0.28715 0.29552 0.30934 0.32499 0.33143 0.35392 0.36426 0.42211 0.45868 0.46409 0.48484 0.49299 0.50014 0.50686 0.51556 0.52491 0.53441 0.54591 0.56130 0.56392 0.57214 0.57736 0.58318 0.59023 0.59551 0.59699 0.61225 0.61878 0.61971 0.62565 0.62766 0.65122 0.67308 0.68264 0.68347 0.70015 0.71425 0.72939 0.77125 0.78570 0.80121 0.81017 0.81468 0.81935 0.82401 0.82835 0.84092 0.85296 0.87731 0.91641 0.91955 0.92104 0.93774 0.95494 0.97804 0.99794 1.01937 1.06157 1.06699 1.06802 1.10632 1.12618 1.17466 1.18434 1.21777 1.22332 1.22709 1.25949 1.27343 1.32115 1.32201 1.34274 1.34834 1.35283 1.35417 1.39811 1.40293 1.40834 1.42353 1.45218 1.48233 1.49101 1.51578 1.53817 1.61269 1.65748 1.71782 1.73428 1.74134 1.75396 1.77054 1.79579 1.80645 1.80960 1.82534 1.84577 1.87819 1.88375 1.90179 1.90863 1.91201 1.93689 1.95009 1.95468 1.96641 1.98437 2.01893 2.05047 2.07474 2.08600 2.10475 2.14534 2.16260 2.18147 2.23447 2.24937 2.27408 2.28716 2.30976 2.31546 2.33230 2.34335 2.35569 2.36764 2.37921 2.42393 2.42655 2.43881 2.45836 2.46355 2.46580 2.48268 2.52046 2.52535 2.55181 2.58071 2.58967 2.59262 2.61093 2.63920 2.66489 2.67141 2.67808 2.71998 2.73408 2.75640 2.75766 2.77164 2.79170 2.85576 2.91052 2.93396 3.03609 3.06026 3.09045 3.13047 3.19078 3.22981 3.24027 3.26271 3.30094 3.31311 3.36392 3.47504 3.57707 3.69661 3.84645 4.07384 4.09626 4.12171 4.13601 4.15169 4.15866 4.23597 4.35885 4.39741 4.41659 4.50248 4.54155 4.73820 4.89359 1-A. Mulliken charges: 1 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 -0.090478 -0.085869 0.229687 0.253770 -0.031756 -0.025927 -0.104486 -0.115395 0.096502 -0.140420 0.120431 -0.124513 -0.093413 0.095064 0.105981 0.107207 0.100481 0.098525 0.090181 0.093382 -0.578954 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1693 3.3901 0.0000 3.5861 -67.0259 -75.4802 -82.0534 -5.5058 0.0001 0.0001 7.8273 -0.6271 -7.2002 -5.5058 0.0001 0.0001 22.8819 22.4337 -0.0001 11.0722 16.9820 -0.0000 0.3820 -1.1477 0.0006 -0.0001 -2636.5852 -665.0541 -83.4528 -88.7171 0.0038 -32.7534 0.0005 0.0001 0.0003 -573.3310 -546.7000 -137.8089 0.0011 -0.0003 -1.6009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -554.2453748 8.232E-9 9.013E-5 7.8216466,-2.4686542,-5.3529924,0.4005085,0.0480762,-0.0074273 C01 [X(C13H7N1)] -0.2313228 1.3917726 -0.0051915 0.000046510 0.000125417 0.000000441 -0.000179346 -0.000168931 -0.000001653 0.000079002 0.000149309 -0.000000645 -0.000000994 0.000027130 0.000009579 0.000133802 -0.000224686 0.000003077 -0.000009687 0.000198026 -0.000010752 0.000116518 0.000060883 0.000007542 -0.000051403 -0.000123996 -0.000001290 0.000058542 0.000373658 -0.000004159 -0.000104062 -0.000158177 0.000003840 0.000114868 -0.000141162 -0.000001655 -0.000109535 0.000019368 0.000000949 0.000071399 -0.000050388 0.000000715 -0.000017484 -0.000009399 -0.000000514 0.000024372 0.000025339 0.000000875 -0.000020624 -0.000015932 0.000001026 -0.000038996 -0.000048446 -0.000002585 0.000023193 0.000004525 -0.000000239 0.000016063 0.000006626 -0.000001249 -0.000015119 0.000000642 0.000000312 -0.000137019 -0.000049804 -0.000003617 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:1.6557,1.6837,-.0015;.9751,.4932,-.0003;-.4517,.4728,-.0056;-2.4033,-.7374,-.0092;-3.2477,-1.8769,-.0088;-4.4856,-1.8875,-.0132;-5.3778,-.7932,-.0201;-4.6841,.402,-.0212;-3.2443,.4765,-.0161;-2.5613,1.6939,-.0173;-1.1602,1.7293,-.0122;-.4151,2.9462,-.0132;.9555,2.9242,-.008;2.7417,1.6878,.0026;1.4877,-.4629,.0046;-6.4604,-.845,-.024;-5.2365,1.3388,-.0262;-3.1182,2.6284,-.0223;-.9558,3.889,-.0181;1.5163,3.8539,-.0088;-1.0775,-.7222,-.0042; Gaussian 16 GINC-CIBELES2-160 ZGHIDA acridine-H2+.a1.q0.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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:1.6557,1.6837,-.0015;.9751,.4932,-.0003;-.4517,.4728,-.0056;-2.4033,-.7374,-.0092;-3.2477,-1.8769,-.0088;-4.4856,-1.8875,-.0132;-5.3778,-.7932,-.0201;-4.6841,.402,-.0212;-3.2443,.4765,-.0161;-2.5613,1.6939,-.0173;-1.1602,1.7293,-.0122;-.4151,2.9462,-.0132;.9555,2.9242,-.008;2.7417,1.6878,.0026;1.4877,-.4629,.0046;-6.4604,-.845,-.024;-5.2365,1.3388,-.0262;-3.1182,2.6284,-.0223;-.9558,3.889,-.0181;1.5163,3.8539,-.0088;-1.0775,-.7222,-.0042; acridine-H2+.a1.q0.m1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 8 16 9 17 10 11 18 12 13 19 20 1.3714 1.4244 1.086 1.427 1.0848 1.4425 1.349 1.4183 1.4768 1.3258 1.238 1.4119 1.382 1.0838 1.4417 1.0875 1.3958 1.4016 1.0878 1.4269 1.3708 1.0869 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 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 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.8059 119.9641 119.23 120.5675 122.0503 117.3822 118.6023 118.4529 122.9448 108.7446 127.1973 124.0581 127.032 128.6995 110.6783 126.4527 122.869 123.0943 119.3376 117.5681 121.7512 115.9937 122.255 120.7405 119.918 119.3415 117.9693 119.1011 122.9296 120.5606 118.6845 120.7549 120.3626 119.462 120.1754 118.2936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 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 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 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 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 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 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 0.0007 179.999 -179.9998 -0.0015 0.0 179.9999 -179.9995 0.0004 -0.0009 179.9989 -179.9993 0.0005 179.9996 0.0005 -0.0002 -179.9993 -179.9995 0.0003 -0.0042 179.9917 -0.0016 179.9993 -179.9976 0.0033 -179.9971 -0.0019 0.0123 -0.0121 179.9928 0.0055 -179.9927 -179.9992 0.0027 0.0003 179.9994 179.9985 -0.0025 -0.003 179.9993 179.9979 0.0002 0.0017 -179.9992 179.9994 -0.0015 0.0002 -179.9986 -179.9989 0.0024 -0.0004 179.9997 179.9983 -0.0016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00972 0.01419 0.01542 0.01635 0.01644 0.01776 0.01953 0.02110 0.02144 0.02262 0.02369 0.02493 0.02626 0.02712 0.02745 0.02830 0.03073 0.04209 0.05899 0.10768 0.11068 0.11223 0.11643 0.12006 0.12373 0.12422 0.17713 0.18136 0.18569 0.19121 0.19732 0.19890 0.20613 0.21634 0.23613 0.25190 0.29380 0.33459 0.35022 0.35358 0.35714 0.35789 0.36059 0.36222 0.36391 0.36590 0.36991 0.40348 0.41699 0.42524 0.44195 0.48995 0.49767 0.50566 0.52108 0.56173 0.87769 Angle between quadratic step and forces= 37.52 degrees. 1 2 0.00047789 0.00000051 0.00000032 0.00000011 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 D53 2.59151 2.69168 2.05231 2.69665 2.04991 2.72589 2.54923 2.68027 2.79080 2.50547 2.33940 2.66816 2.61159 2.04805 2.72450 2.05517 2.63774 2.64857 2.05571 2.69642 2.59043 2.05395 2.05172 2.10846 2.09377 2.08096 2.10430 2.13018 2.04871 2.07000 2.06739 2.14579 1.89795 2.22001 2.16522 2.21713 2.24623 1.93170 2.20702 2.14447 2.14840 2.08283 2.05195 2.12496 2.02447 2.13375 2.10732 2.09296 2.08290 2.05895 2.07871 2.14553 2.10418 2.07144 2.10757 2.10072 2.08500 2.09746 2.06461 0.00001 3.14158 -3.14159 -0.00003 -0.00000 3.14159 -3.14158 0.00001 -0.00002 3.14157 -3.14158 0.00001 3.14159 0.00001 -0.00000 -3.14158 -3.14158 0.00001 -0.00007 3.14145 -0.00003 3.14158 -3.14155 0.00006 -3.14154 -0.00003 0.00021 -0.00021 3.14147 0.00010 -3.14146 -3.14158 0.00005 0.00001 3.14158 3.14157 -0.00004 -0.00005 3.14158 3.14156 0.00000 0.00003 -3.14158 3.14158 -0.00003 0.00000 -3.14157 -3.14157 0.00004 -0.00001 3.14159 3.14156 -0.00003 0.00009 -0.00004 -0.00002 -0.00011 -0.00001 -0.00010 -0.00002 -0.00002 0.00011 -0.00015 -0.00002 -0.00007 -0.00013 0.00002 0.00003 -0.00002 -0.00018 0.00004 -0.00001 -0.00002 0.00004 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00003 -0.00002 0.00013 -0.00015 0.00002 -0.00019 0.00012 0.00004 -0.00004 -0.00001 -0.00001 -0.00006 0.00006 -0.00010 -0.00003 0.00013 -0.00000 0.00003 -0.00002 0.00003 0.00002 -0.00005 -0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00021 -0.00005 -0.00041 -0.00004 -0.00045 0.00018 0.00051 0.00052 -0.00035 -0.00003 -0.00057 -0.00027 0.00004 0.00013 -0.00005 -0.00058 0.00026 -0.00001 -0.00013 0.00019 -0.00002 -0.00001 -0.00002 -0.00010 0.00012 -0.00017 -0.00027 0.00044 0.00024 -0.00003 -0.00021 0.00130 -0.00122 -0.00008 -0.00260 0.00224 -0.00042 0.00016 0.00026 0.00001 -0.00052 0.00051 -0.00052 -0.00009 0.00061 0.00005 0.00028 -0.00032 0.00016 0.00010 -0.00026 -0.00018 0.00028 -0.00010 0.00004 0.00012 -0.00016 0.00017 -0.00001 0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00015 0.00003 0.00001 -0.00004 -0.00006 -0.00005 0.00003 -0.00021 0.00021 0.00013 -0.00010 -0.00013 -0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00001 0.00004 -0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00031 -0.00021 -0.00005 -0.00041 -0.00004 -0.00045 0.00018 0.00051 0.00052 -0.00035 -0.00003 -0.00057 -0.00027 0.00004 0.00013 -0.00005 -0.00058 0.00026 -0.00001 -0.00013 0.00019 -0.00002 -0.00001 -0.00002 -0.00010 0.00012 -0.00017 -0.00027 0.00044 0.00024 -0.00003 -0.00021 0.00130 -0.00122 -0.00008 -0.00260 0.00224 -0.00042 0.00016 0.00026 0.00001 -0.00052 0.00051 -0.00052 -0.00009 0.00061 0.00005 0.00028 -0.00032 0.00016 0.00010 -0.00026 -0.00018 0.00028 -0.00010 0.00004 0.00012 -0.00016 0.00017 -0.00001 0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00015 0.00003 0.00001 -0.00004 -0.00006 -0.00005 0.00003 -0.00021 0.00021 0.00013 -0.00010 -0.00013 -0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00001 0.00004 -0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 2.59182 2.69147 2.05226 2.69624 2.04986 2.72544 2.54941 2.68078 2.79132 2.50512 2.33937 2.66759 2.61132 2.04809 2.72464 2.05512 2.63716 2.64883 2.05570 2.69629 2.59062 2.05393 2.05171 2.10844 2.09367 2.08108 2.10413 2.12991 2.04915 2.07024 2.06737 2.14558 1.89925 2.21879 2.16514 2.21452 2.24847 1.93128 2.20718 2.14473 2.14841 2.08231 2.05246 2.12444 2.02438 2.13436 2.10737 2.09324 2.08258 2.05911 2.07880 2.14527 2.10399 2.07172 2.10747 2.10076 2.08512 2.09730 2.06479 -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 -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 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000050 0.002021 0.000478 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.245845e-07 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 46 745.6578953066 21 21 21 1.00e+00 60 F 0.000000 1.371367 0.000000 2.430516 1.427004 0.000000 4.726182 3.595513 2.296331 0.000000 6.059853 4.842508 3.652275 1.418339 0.000000 7.104210 5.957157 4.673743 2.378901 1.237956 0.000000 7.456914 6.481892 5.086202 2.975110 2.389934 1.411928 0.000000 6.468029 5.659958 4.232957 2.549622 2.693853 2.298157 1.381995 0.000000 5.046463 4.219439 2.792549 1.476829 2.353495 2.670193 2.482822 1.441745 0.000000 4.217029 3.734767 2.437515 2.436450 3.636218 4.065673 3.757451 2.484956 1.395832 0.000000 2.816272 2.467371 1.442477 2.762227 4.166876 4.913261 4.914414 3.765545 2.431604 1.401561 0.000000 2.425245 2.819596 2.473621 4.185895 5.593434 6.319370 6.213866 4.969628 3.755456 2.484886 1.426883 0.000000 1.424374 2.431095 2.826546 4.968756 6.381070 7.263534 7.343742 6.177909 4.860989 3.725853 2.429834 1.370795 0.000000 1.086033 2.132568 3.416722 5.687873 6.969959 8.063324 8.490116 7.536277 6.107282 5.303046 3.902151 3.398371 2.172344 0.000000 2.153183 1.084763 2.153356 3.900616 4.942047 6.140881 6.873473 6.232097 4.824321 4.587641 3.437631 3.904144 3.428594 2.489530 0.000000 8.500867 7.554959 6.151467 4.058556 3.374319 2.233049 1.083780 2.170309 3.477036 4.652789 5.892255 7.135729 8.318790 9.544265 7.957253 0.000000 6.900871 6.269001 4.862571 3.512598 3.781064 3.312575 2.136694 1.087549 2.170878 2.698693 4.095006 5.082369 6.391837 7.985898 6.961451 2.503319 0.000000 4.866440 4.616784 3.428781 3.440917 4.507216 4.718448 4.100434 2.721913 2.155552 1.087836 2.154526 2.721730 4.084455 5.934915 5.547102 4.820236 2.480045 0.000000 3.418070 3.906489 3.453194 4.847595 6.204799 6.769691 6.440341 5.104841 4.108797 2.719630 2.169369 1.086903 2.141082 4.303165 4.990989 7.260260 4.982843 2.503024 0.000000 2.174602 3.404013 3.912087 6.036770 7.452386 8.305839 8.314108 7.096471 5.836885 4.614381 3.417223 2.134026 1.085724 2.488711 4.316845 9.257777 7.206018 4.793765 2.472344 0.000000 3.641279 2.385462 1.348995 1.325837 2.458306 3.601860 4.300923 3.777763 2.476288 2.835405 2.452957 3.727750 4.174855 4.516004 2.578270 5.384280 4.641737 3.923171 4.612883 5.260078 0.000000 C13H7N 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:3.557,-.6587,0;2.3912,-1.3809,0;1.1272,-.7187,0;-1.1652,-.8524,-.0001;-2.4508,-1.4516,0;-3.5441,-.8709,.0001;-3.8068,.5164,0;-2.6272,1.2365,0;-1.3259,.6157,0;-.1453,1.3603,0;1.1033,.7236,0;2.3383,1.4382,0;3.5327,.7655,0;4.5136,-1.1728,0;2.3861,-2.4657,0;-4.7831,.9869,0;-2.6664,2.3233,0;-.1894,2.4473,0;2.3124,2.5248,0;4.4688,1.3155,0;.0074,-1.471,0; 2.2771248 0.4746174 0.3927560 1 -554.245374842 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 ints in memory in canonical form, NReq=462680059. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.39D-14 1.52D-09 XBig12= 5.36D+02 1.58D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.39D-14 1.52D-09 XBig12= 1.30D+02 2.27D+00. 63 vectors produced by pass 2 Test12= 1.39D-14 1.52D-09 XBig12= 2.01D+00 2.90D-01. 63 vectors produced by pass 3 Test12= 1.39D-14 1.52D-09 XBig12= 4.89D-03 9.26D-03. 63 vectors produced by pass 4 Test12= 1.39D-14 1.52D-09 XBig12= 1.27D-05 4.30D-04. 58 vectors produced by pass 5 Test12= 1.39D-14 1.52D-09 XBig12= 1.81D-08 1.80D-05. 18 vectors produced by pass 6 Test12= 1.39D-14 1.52D-09 XBig12= 1.54D-11 3.48D-07. 3 vectors produced by pass 7 Test12= 1.39D-14 1.52D-09 XBig12= 1.42D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 66 vectors. Isotropic polarizability for W= 0.000000 145.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2141.200S 2020-01-31T14:04:53.000 -14.33203 -10.25672 -10.23431 -10.22654 -10.22047 -10.21921 -10.21374 -10.21232 -10.20446 -10.20331 -10.20255 -10.19915 -10.19532 -10.19315 -0.95289 -0.86565 -0.85230 -0.80807 -0.76379 -0.74945 -0.73219 -0.66089 -0.63714 -0.60941 -0.58961 -0.54940 -0.53280 -0.50682 -0.48688 -0.46686 -0.44889 -0.43627 -0.42637 -0.42034 -0.41462 -0.40480 -0.37527 -0.36558 -0.35966 -0.33451 -0.31615 -0.27118 -0.26776 -0.25656 -0.25235 -0.21902 -0.07850 -0.06919 -0.02741 0.00228 0.02763 0.06379 0.09270 0.10342 0.12594 0.15003 0.15612 0.16205 0.17291 0.18029 0.20882 0.22001 0.24302 0.25823 0.28715 0.29552 0.30934 0.32499 0.33143 0.35392 0.36426 0.42211 0.45868 0.46409 0.48484 0.49299 0.50014 0.50686 0.51556 0.52491 0.53441 0.54591 0.56130 0.56392 0.57214 0.57736 0.58318 0.59023 0.59551 0.59699 0.61225 0.61878 0.61971 0.62565 0.62766 0.65122 0.67308 0.68264 0.68347 0.70015 0.71425 0.72939 0.77125 0.78570 0.80121 0.81017 0.81468 0.81935 0.82401 0.82835 0.84092 0.85296 0.87731 0.91641 0.91955 0.92104 0.93774 0.95494 0.97804 0.99794 1.01937 1.06157 1.06699 1.06802 1.10632 1.12618 1.17466 1.18434 1.21777 1.22332 1.22709 1.25949 1.27343 1.32115 1.32201 1.34274 1.34834 1.35283 1.35417 1.39811 1.40293 1.40834 1.42353 1.45218 1.48233 1.49101 1.51578 1.53817 1.61269 1.65748 1.71782 1.73428 1.74134 1.75396 1.77054 1.79579 1.80645 1.80960 1.82534 1.84577 1.87819 1.88375 1.90179 1.90863 1.91201 1.93689 1.95009 1.95468 1.96641 1.98437 2.01893 2.05047 2.07474 2.08600 2.10475 2.14534 2.16260 2.18147 2.23447 2.24937 2.27408 2.28716 2.30976 2.31546 2.33230 2.34335 2.35569 2.36764 2.37921 2.42393 2.42655 2.43881 2.45836 2.46355 2.46580 2.48268 2.52046 2.52535 2.55181 2.58071 2.58967 2.59262 2.61093 2.63920 2.66489 2.67141 2.67808 2.71998 2.73408 2.75640 2.75766 2.77164 2.79170 2.85576 2.91052 2.93396 3.03609 3.06026 3.09045 3.13047 3.19078 3.22981 3.24027 3.26271 3.30094 3.31311 3.36392 3.47504 3.57707 3.69661 3.84645 4.07384 4.09626 4.12171 4.13601 4.15169 4.15866 4.23597 4.35885 4.39741 4.41659 4.50248 4.54155 4.73820 4.89359 1-A. Mulliken charges: 1 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 -0.090479 -0.085869 0.229687 0.253771 -0.031757 -0.025927 -0.104486 -0.115395 0.096502 -0.140420 0.120431 -0.124512 -0.093415 0.095064 0.105981 0.107207 0.100481 0.098525 0.090181 0.093382 -0.578953 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N 0.004585 0.020112 0.229687 0.253771 -0.031757 -0.025927 0.002721 -0.014914 0.096502 -0.041895 0.120431 -0.034331 -0.000033 -0.578953 0.00000 258.584 -3.137 134.598 -0.001 0.000 43.709 471.676 -9.783 274.979 -0.004 0.002 70.347 -1.6979 -0.0010 0.0004 0.0010 1.1566 2.9916 94.2498 123.3198 238.8956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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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:1.6557,1.6837,-.0015;.9751,.4932,-.0003;-.4517,.4728,-.0056;-2.4033,-.7374,-.0092;-3.2477,-1.8769,-.0088;-4.4856,-1.8875,-.0132;-5.3778,-.7932,-.0201;-4.6841,.402,-.0212;-3.2443,.4765,-.0161;-2.5613,1.6939,-.0173;-1.1602,1.7293,-.0122;-.4151,2.9462,-.0132;.9555,2.9242,-.008;2.7417,1.6878,.0026;1.4877,-.4629,.0046;-6.4604,-.845,-.024;-5.2365,1.3388,-.0262;-3.1182,2.6284,-.0223;-.9558,3.889,-.0181;1.5163,3.8539,-.0088;-1.0775,-.7222,-.0042; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 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:1.6557,1.6837,-.0015;.9751,.4932,-.0003;-.4517,.4728,-.0056;-2.4033,-.7374,-.0092;-3.2477,-1.8769,-.0088;-4.4856,-1.8875,-.0132;-5.3778,-.7932,-.0201;-4.6841,.402,-.0212;-3.2443,.4765,-.0161;-2.5613,1.6939,-.0173;-1.1602,1.7293,-.0122;-.4151,2.9462,-.0132;.9555,2.9242,-.008;2.7417,1.6878,.0026;1.4877,-.4629,.0046;-6.4604,-.845,-.024;-5.2365,1.3388,-.0262;-3.1182,2.6284,-.0223;-.9558,3.889,-.0181;1.5163,3.8539,-.0088;-1.0775,-.7222,-.0042; chk=acridine-H2+.a1.q0.m1.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+.a1.q0.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2+.a1.q0.m1.chk" Charge = 0 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 46 745.6578953066 21 21 21 1.00e+00 60 F 0.000000 1.371367 0.000000 2.430516 1.427004 0.000000 4.726182 3.595513 2.296331 0.000000 6.059853 4.842508 3.652275 1.418339 0.000000 7.104210 5.957157 4.673743 2.378901 1.237956 0.000000 7.456914 6.481892 5.086202 2.975110 2.389934 1.411928 0.000000 6.468029 5.659958 4.232957 2.549622 2.693853 2.298157 1.381995 0.000000 5.046463 4.219439 2.792549 1.476829 2.353495 2.670193 2.482822 1.441745 0.000000 4.217029 3.734767 2.437515 2.436450 3.636218 4.065673 3.757451 2.484956 1.395832 0.000000 2.816272 2.467371 1.442477 2.762227 4.166876 4.913261 4.914414 3.765545 2.431604 1.401561 0.000000 2.425245 2.819596 2.473621 4.185895 5.593434 6.319370 6.213866 4.969628 3.755456 2.484886 1.426883 0.000000 1.424374 2.431095 2.826546 4.968756 6.381070 7.263534 7.343742 6.177909 4.860989 3.725853 2.429834 1.370795 0.000000 1.086033 2.132568 3.416722 5.687873 6.969959 8.063324 8.490116 7.536277 6.107282 5.303046 3.902151 3.398371 2.172344 0.000000 2.153183 1.084763 2.153356 3.900616 4.942047 6.140881 6.873473 6.232097 4.824321 4.587641 3.437631 3.904144 3.428594 2.489530 0.000000 8.500867 7.554959 6.151467 4.058556 3.374319 2.233049 1.083780 2.170309 3.477036 4.652789 5.892255 7.135729 8.318790 9.544265 7.957253 0.000000 6.900871 6.269001 4.862571 3.512598 3.781064 3.312575 2.136694 1.087549 2.170878 2.698693 4.095006 5.082369 6.391837 7.985898 6.961451 2.503319 0.000000 4.866440 4.616784 3.428781 3.440917 4.507216 4.718448 4.100434 2.721913 2.155552 1.087836 2.154526 2.721730 4.084455 5.934915 5.547102 4.820236 2.480045 0.000000 3.418070 3.906489 3.453194 4.847595 6.204799 6.769691 6.440341 5.104841 4.108797 2.719630 2.169369 1.086903 2.141082 4.303165 4.990989 7.260260 4.982843 2.503024 0.000000 2.174602 3.404013 3.912087 6.036770 7.452386 8.305839 8.314108 7.096471 5.836885 4.614381 3.417223 2.134026 1.085724 2.488711 4.316845 9.257777 7.206018 4.793765 2.472344 0.000000 3.641279 2.385462 1.348995 1.325837 2.458306 3.601860 4.300923 3.777763 2.476288 2.835405 2.452957 3.727750 4.174855 4.516004 2.578270 5.384280 4.641737 3.923171 4.612883 5.260078 0.000000 C13H7N 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:3.557,-.6587,0;2.3912,-1.3809,0;1.1272,-.7187,0;-1.1652,-.8524,-.0001;-2.4508,-1.4516,0;-3.5441,-.8709,.0001;-3.8068,.5164,0;-2.6272,1.2365,0;-1.3259,.6157,0;-.1453,1.3603,0;1.1033,.7236,0;2.3383,1.4382,0;3.5327,.7655,0;4.5136,-1.1728,0;2.3861,-2.4657,0;-4.7831,.9869,0;-2.6664,2.3233,0;-.1894,2.4473,0;2.3124,2.5248,0;4.4688,1.3155,0;.0074,-1.471,0; 2.2771248 0.4746174 0.3927560 13 -554.410614250 PT6235.700S 2020-01-31T14:17:53.000 -14.32083 -10.25053 -10.22784 -10.21806 -10.21452 -10.21173 -10.20633 -10.20578 -10.19611 -10.19440 -10.19332 -10.19240 -10.18694 -10.18652 -0.96301 -0.87702 -0.86262 -0.81843 -0.77411 -0.75971 -0.74279 -0.67117 -0.64833 -0.61938 -0.59995 -0.55972 -0.54459 -0.51863 -0.49689 -0.47816 -0.45954 -0.44736 -0.43909 -0.43157 -0.42546 -0.41522 -0.38830 -0.37630 -0.37016 -0.34745 -0.32915 -0.28576 -0.28079 -0.27126 -0.26490 -0.23226 -0.09384 -0.08666 -0.04433 -0.01783 -0.01239 -0.00467 -0.00250 0.00622 0.01774 0.02522 0.03472 0.03529 0.04350 0.05159 0.05281 0.06221 0.06432 0.07085 0.07332 0.08277 0.09116 0.09172 0.09567 0.09571 0.10325 0.10707 0.11038 0.11245 0.11726 0.12240 0.12308 0.12738 0.12844 0.13345 0.13398 0.14190 0.14364 0.15055 0.15854 0.16501 0.16731 0.17189 0.18254 0.18343 0.18498 0.18735 0.18869 0.19533 0.20510 0.21193 0.21451 0.21676 0.22067 0.22295 0.22788 0.23277 0.24419 0.24738 0.25044 0.25184 0.25703 0.25981 0.26251 0.26807 0.27536 0.27851 0.28160 0.28620 0.29046 0.29398 0.29759 0.29873 0.30458 0.31082 0.31085 0.31658 0.31950 0.32538 0.32914 0.34376 0.35130 0.36107 0.36321 0.36507 0.38115 0.38372 0.39049 0.39862 0.40158 0.41291 0.41638 0.42418 0.42790 0.43076 0.43466 0.44498 0.44805 0.45364 0.45390 0.46927 0.47360 0.47391 0.48153 0.48663 0.50847 0.51202 0.51206 0.51620 0.52007 0.52008 0.52721 0.52963 0.54106 0.54323 0.54342 0.55189 0.55258 0.55364 0.57073 0.57517 0.57638 0.58833 0.59776 0.60056 0.60251 0.60639 0.60722 0.61816 0.62076 0.63100 0.63579 0.64018 0.64381 0.65436 0.65558 0.66130 0.66305 0.66522 0.67638 0.68307 0.68703 0.69499 0.69947 0.70882 0.71290 0.71548 0.72636 0.72900 0.73398 0.73593 0.74286 0.74795 0.75364 0.75466 0.76275 0.76875 0.77481 0.78175 0.79344 0.79582 0.80434 0.80763 0.82555 0.83352 0.83683 0.83827 0.84939 0.85736 0.86467 0.86482 0.88176 0.88629 0.90486 0.91167 0.92013 0.92183 0.94277 0.95091 0.95378 0.95692 0.96020 0.96432 0.96549 0.97599 0.97945 0.99751 1.00462 1.01108 1.02736 1.03736 1.04756 1.06491 1.08400 1.08810 1.09777 1.11277 1.11594 1.13137 1.13862 1.14775 1.16004 1.17129 1.18445 1.19955 1.22426 1.22761 1.23818 1.25201 1.26124 1.27074 1.27740 1.28048 1.29352 1.30700 1.30788 1.30876 1.31914 1.33212 1.34134 1.35576 1.36694 1.37331 1.39456 1.40339 1.41095 1.41558 1.42054 1.43312 1.43507 1.43950 1.44105 1.44348 1.45019 1.46373 1.48365 1.49112 1.49742 1.49873 1.50576 1.50682 1.52701 1.53618 1.53969 1.56181 1.57001 1.58141 1.58451 1.59203 1.60075 1.60729 1.63567 1.64610 1.65287 1.67331 1.67586 1.68394 1.70064 1.70650 1.72467 1.74986 1.76126 1.77758 1.77872 1.79223 1.80397 1.81343 1.83547 1.86141 1.86885 1.89424 1.91286 1.91490 1.92484 1.93732 1.94917 1.96416 1.97330 1.97715 1.99245 1.99805 2.01415 2.01531 2.02185 2.03032 2.03304 2.03910 2.04099 2.05616 2.06984 2.08566 2.12121 2.12920 2.13703 2.14143 2.19918 2.20593 2.24230 2.24991 2.27647 2.27665 2.29436 2.30906 2.34980 2.35139 2.35433 2.37404 2.38947 2.39364 2.41663 2.42625 2.43846 2.51157 2.52394 2.54020 2.54929 2.55507 2.55845 2.58766 2.60375 2.60977 2.62119 2.63323 2.64061 2.66250 2.67209 2.68503 2.69269 2.70810 2.71640 2.71835 2.72856 2.73065 2.74228 2.77136 2.77382 2.78627 2.79999 2.80283 2.81716 2.82763 2.83332 2.84224 2.84234 2.84412 2.86398 2.87733 2.88756 2.90215 2.90310 2.91714 2.92378 2.93140 2.93424 2.95684 2.96837 2.98205 2.99253 2.99538 3.00978 3.01410 3.03091 3.03099 3.03960 3.06235 3.06413 3.07098 3.07832 3.08105 3.09420 3.10744 3.11023 3.12004 3.12126 3.12938 3.14757 3.15164 3.15537 3.18736 3.21542 3.22314 3.22763 3.23490 3.25908 3.26769 3.28646 3.31148 3.32184 3.33214 3.33226 3.35349 3.35943 3.36411 3.37268 3.37844 3.40892 3.41819 3.43727 3.43963 3.45188 3.45978 3.50112 3.52322 3.52379 3.54404 3.54760 3.56637 3.57603 3.60100 3.61567 3.63149 3.65628 3.66289 3.66724 3.69303 3.71302 3.72950 3.73199 3.76778 3.77279 3.77998 3.79602 3.79758 3.81014 3.81669 3.83413 3.84095 3.85899 3.87444 3.87516 3.87557 3.89056 3.93174 3.97036 3.99412 3.99684 4.00096 4.01088 4.02347 4.04479 4.06066 4.08378 4.11160 4.12124 4.17410 4.17873 4.19834 4.21052 4.24278 4.26076 4.30337 4.32113 4.32917 4.35251 4.35313 4.35878 4.36215 4.37047 4.39972 4.40446 4.41580 4.44451 4.44980 4.48109 4.49604 4.50223 4.52020 4.52305 4.54572 4.55719 4.57858 4.58775 4.59944 4.61026 4.62131 4.63383 4.68247 4.71285 4.72728 4.75608 4.76431 4.81239 4.83757 4.85942 4.86370 4.90328 4.92919 4.94540 4.97527 4.99869 5.01549 5.02267 5.08102 5.09361 5.13364 5.23287 5.25367 5.30883 5.40370 5.45523 5.51078 5.59675 5.67036 5.74368 5.77796 5.80672 5.86447 5.92533 5.95401 5.99796 6.06763 6.34849 6.37703 6.39227 6.56599 6.83580 7.05322 7.10996 7.12052 7.16304 7.16612 7.18419 7.19108 7.20964 7.21324 7.22484 7.24022 7.24540 7.27897 7.28124 7.32289 7.35501 7.36947 7.39990 7.41399 7.41600 7.43185 7.47197 7.49158 7.49454 7.50236 7.50869 7.51481 7.52031 7.54942 7.58617 7.58995 7.60097 7.60738 7.61326 7.63714 7.64607 7.66822 7.74653 7.78055 7.82191 7.84237 7.86952 7.88664 7.89586 7.96028 7.97629 8.00127 8.01730 8.05120 8.09148 8.12453 8.15911 8.21687 8.23971 8.25137 8.26067 8.33407 8.35921 8.38067 8.38461 8.39726 8.40443 8.40697 8.42210 8.42666 8.44094 8.45727 8.48359 8.51894 8.53695 8.56685 8.64468 8.69857 8.72501 8.77357 8.78060 8.96629 9.30237 9.34595 9.45232 9.52544 9.63010 9.66849 9.69199 9.71990 9.81452 10.39613 10.52794 10.72160 11.23076 11.47624 24.38046 24.89824 25.10222 25.21761 25.28376 25.45472 25.54875 25.60227 25.80093 25.89159 25.90500 26.06332 26.57959 36.32988 1-A. Mulliken charges: 1 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 -0.142523 0.461345 -0.435336 0.041199 0.394939 -0.141818 -0.278099 0.016651 0.255129 0.420481 0.335832 0.168871 -0.313203 0.044999 0.051808 0.055495 0.033910 0.014982 0.022549 0.046797 -1.054009 -0.00000 1.3171 3.6359 0.0000 3.8671 -69.4067 -77.9597 -84.7479 -6.3164 0.0001 0.0001 7.9647 -0.5882 -7.3764 -6.3164 0.0001 0.0001 27.5993 26.7573 -0.0002 13.6523 19.9182 -0.0001 1.0266 -0.6496 0.0006 -0.0002 -2724.9414 -697.2264 -98.8611 -106.4339 0.0044 -42.6871 0.0008 0.0003 0.0004 -599.7293 -573.2807 -148.0725 0.0011 -0.0002 -3.2986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-160 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2+.a1.q0.m1 0 1 Version=EM64L-G16RevB.01 State=1-A HF=-554.4106142 RMSD=7.359e-09 Dipole=-0.226281,1.5045103,-0.0055262 Quadrupole=8.4121458,-2.9281596,-5.4839862,0.1024283,0.0517024,-0.0074967 PG=C01 [X(C13H7N1)] 0 1.655655434 1.6837389742 -0.00149105 0 0.9751083016 0.4931505534 -0.0003216054 0 -0.4517414917 0.4728421153 -0.0056149891 0 -2.4032585942 -0.7374083795 -0.0091886573 0 -3.2477459674 -1.8769373259 -0.0087615995 0 -4.4856483863 -1.887541498 -0.0132414878 0 -5.3778246758 -0.7932312675 -0.02009612 0 -4.6840770128 0.4020189669 -0.0212262353 0 -3.244268288 0.476543312 -0.0160906563 0 -2.5613317226 1.6938946858 -0.0173426027 0 -1.1602276913 1.7293225046 -0.0121848587 0 -0.415073766 2.9461793784 -0.0131850069 0 0.9555348495 2.9241543807 -0.0079845245 0 2.7416736745 1.6877578943 0.0025707692 0 1.4876599842 -0.4628713284 0.0045663994 0 -6.4603610669 -0.8449964345 -0.0239840667 0 -5.2365436965 1.3387786099 -0.0261673676 0 -3.1181722062 2.6283949878 -0.0223312779 0 -0.9557859949 3.8890284309 -0.0181249788 0 1.5162900649 3.8538582482 -0.0087862041 0 -1.0775173983 -0.7222272386 -0.0042488799