Gaussian 16 GINC-BELVIS20 ZGHIDA acridine.q1.m4 EM64L-G16RevB.01 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 23 23 45 48 255 (6D, 7F) 6-31G(d,p) 63 63 C1[X(C13H9N)] C1[X(C13H9N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 1 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-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.q1.m4.gjf-207510/Gau-27527.inp" -scrdir="/temporal/zghida/acridine.q1.m4.gjf-207510/" chk=acridine.q1.m4.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine.q1.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 23 5 9 23 6 16 7 17 8 18 9 19 10 11 20 12 13 21 22 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 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|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 A37 A38 A39 A40 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 13 14 14 3 15 15 11 23 23 9 23 23 6 16 16 7 17 17 8 18 18 9 19 19 8 10 10 11 20 20 10 12 12 13 21 21 12 22 22 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 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 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|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 D54 D55 D56 D57 D58 D59 D60 13 13 14 14 2 2 14 14 1 1 15 15 2 2 23 23 2 11 9 9 23 23 5 5 23 23 5 9 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 4 4 8 8 9 9 20 20 3 3 10 10 11 11 21 21 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 4 4 5 5 5 5 6 6 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 23 23 5 5 5 5 9 9 9 9 23 23 6 6 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 13 13 13 13 3 15 3 15 12 22 12 22 11 23 11 23 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 19 9 19 4 10 4 10 11 20 11 20 3 12 3 12 13 21 13 21 1 22 1 22 -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 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 255 A 255 A 455 255 767.2071705709 23 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01686 0.01695 0.01749 0.01780 0.01807 0.01947 0.01961 0.01990 0.01999 0.01999 0.02100 0.02112 0.02112 0.02140 0.02140 0.02226 0.02231 0.02341 0.02343 0.13396 0.15385 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16076 0.18993 0.20736 0.22000 0.22043 0.22608 0.24256 0.24455 0.25000 0.25409 0.32196 0.33594 0.33626 0.33630 0.33631 0.33657 0.33681 0.33682 0.33685 0.34834 0.35919 0.38414 0.38623 0.39728 0.40242 0.41169 0.41388 0.42031 0.45097 0.45432 0.45768 0.49850 0.50131 0.51343 0.52740 -4.93633391e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 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 D54 D55 D56 D57 D58 D59 D60 2.65926 2.61670 2.04803 2.64571 2.04872 2.75018 2.53783 2.64571 2.75018 2.53783 2.65926 2.04872 2.61670 2.04803 2.67874 2.04962 2.63842 2.05238 2.69509 2.69509 2.04916 2.63842 2.67874 2.05238 2.04962 2.09110 2.08404 2.10805 2.08363 2.11696 2.08260 2.13215 2.17007 1.98096 2.13215 2.17007 1.98096 2.08363 2.08260 2.11696 2.09110 2.08404 2.10805 2.10939 2.09788 2.07592 2.12726 2.08737 2.06856 2.02284 2.07035 2.18999 2.12728 2.07795 2.07795 2.07035 2.02284 2.18999 2.12726 2.06856 2.08737 2.10939 2.09788 2.07592 2.33647 -0.00012 -3.14150 3.14147 0.00008 -0.00007 3.14158 3.14153 0.00000 0.00021 -3.14152 -3.14159 -0.00013 3.14112 -0.00011 -0.00035 -3.14157 3.14155 -0.00017 0.00021 3.14155 -3.14137 -0.00004 -0.00011 3.14100 3.14148 -0.00059 -3.14095 0.00065 -0.00009 3.14146 -3.14142 0.00013 -0.00013 3.14153 3.14151 -0.00001 0.00024 -3.14115 -3.14143 0.00037 -0.00011 -3.14119 3.14128 0.00020 0.00018 -3.14135 3.14124 -0.00029 0.00032 3.14151 -3.14133 -0.00015 -0.00009 3.14135 -3.14129 0.00015 0.00018 -3.14148 -3.14126 0.00027 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00001 -0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -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 -0.00007 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00002 0.00000 -0.00009 -0.00009 0.00001 0.00002 -0.00007 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00007 -0.00005 -0.00002 -0.00006 -0.00003 0.00009 -0.00006 -0.00003 0.00009 0.00007 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00004 0.00005 -0.00009 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00009 0.00005 -0.00003 -0.00002 0.00005 -0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00004 0.00007 -0.00001 -0.00003 -0.00001 0.00006 -0.00007 -0.00003 0.00006 -0.00007 0.00004 -0.00001 0.00007 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00006 -0.00002 0.00007 0.00006 -0.00013 -0.00006 -0.00000 0.00006 -0.00002 0.00001 0.00001 -0.00000 -0.00006 0.00006 0.00007 -0.00013 0.00006 -0.00003 0.00006 -0.00002 0.00010 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00008 0.00009 -0.00002 0.00002 -0.00005 -0.00001 0.00002 0.00005 0.00005 0.00007 -0.00010 -0.00013 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00004 -0.00004 -0.00006 -0.00000 -0.00003 0.00002 -0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00007 -0.00002 -0.00004 0.00000 0.00005 -0.00007 -0.00004 0.00005 -0.00007 -0.00003 0.00000 0.00007 -0.00002 -0.00010 -0.00002 0.00002 0.00001 -0.00007 -0.00007 -0.00000 0.00002 -0.00010 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00001 -0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00007 -0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00004 0.00002 0.00011 0.00012 -0.00023 -0.00007 0.00001 0.00006 -0.00003 0.00002 0.00002 0.00001 -0.00007 0.00006 0.00011 -0.00023 0.00012 -0.00006 0.00004 0.00002 -0.00008 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00011 0.00010 -0.00001 0.00003 -0.00007 -0.00002 0.00001 0.00005 0.00006 0.00009 -0.00011 -0.00016 -0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00006 -0.00003 -0.00006 0.00000 -0.00003 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 2.65923 2.61677 2.04801 2.64567 2.04872 2.75024 2.53776 2.64567 2.75024 2.53776 2.65923 2.04872 2.61677 2.04801 2.67865 2.04960 2.63844 2.05239 2.69503 2.69503 2.04916 2.63844 2.67865 2.05239 2.04960 2.09109 2.08404 2.10806 2.08369 2.11694 2.08255 2.13212 2.17005 1.98101 2.13212 2.17005 1.98101 2.08369 2.08255 2.11694 2.09109 2.08404 2.10806 2.10933 2.09791 2.07595 2.12737 2.08749 2.06833 2.02278 2.07035 2.19005 2.12725 2.07797 2.07797 2.07035 2.02278 2.19005 2.12737 2.06833 2.08749 2.10933 2.09791 2.07595 2.33639 -0.00011 -3.14152 3.14147 0.00007 -0.00008 3.14159 3.14153 0.00001 0.00020 -3.14154 -3.14158 -0.00013 3.14113 -0.00010 -0.00033 -3.14156 -3.14152 -0.00006 0.00020 3.14157 -3.14144 -0.00006 -0.00010 3.14105 3.14154 -0.00050 -3.14106 0.00049 -0.00009 3.14147 -3.14146 0.00010 -0.00011 3.14156 3.14151 -0.00000 0.00022 -3.14121 -3.14145 0.00031 -0.00011 -3.14122 3.14132 0.00021 0.00017 -3.14138 3.14127 -0.00027 0.00027 3.14146 -3.14137 -0.00018 -0.00009 3.14136 -3.14129 0.00017 0.00018 -3.14148 -3.14127 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.000280 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.892200e-08 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 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 23 5 9 23 6 16 7 17 8 18 9 19 10 11 20 12 13 21 22 1.4072 1.3847 1.0838 1.4 1.0841 1.4553 1.343 1.4 1.4553 1.343 1.4072 1.0841 1.3847 1.0838 1.4175 1.0846 1.3962 1.0861 1.4262 1.4262 1.0844 1.3962 1.4175 1.0861 1.0846 -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 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 A37 A38 A39 A40 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 13 14 14 3 15 15 11 23 23 9 23 23 6 16 16 7 17 17 8 18 18 9 19 19 8 10 10 11 20 20 10 12 12 13 21 21 12 22 22 4 119.8114 119.4064 120.7821 119.3831 121.2927 119.3243 122.1633 124.3361 113.5007 122.1633 124.3361 113.5007 119.3831 119.3243 121.2926 119.8114 119.4064 120.7821 120.859 120.1994 118.9416 121.8829 119.5976 118.5195 115.9004 118.6223 125.4773 121.8844 119.0578 119.0578 118.6223 115.9004 125.4773 121.8829 118.5195 119.5976 120.859 120.1994 118.9416 133.8697 -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 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 D54 D55 D56 D57 D58 D59 13 13 14 14 2 2 14 14 1 1 15 15 2 2 23 23 2 11 9 9 23 23 5 5 23 23 5 9 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 4 4 8 8 9 9 20 20 3 3 10 10 11 11 21 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 4 4 5 5 5 5 6 6 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 23 23 5 5 5 5 9 9 9 9 23 23 6 6 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 13 13 13 3 15 3 15 12 22 12 22 11 23 11 23 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 19 9 19 4 10 4 10 11 20 11 20 3 12 3 12 13 21 13 21 1 22 1 -0.0066 -179.9946 179.9929 0.0049 -0.0043 179.9995 179.9962 0.0 0.012 -179.9959 -179.9998 -0.0077 179.9729 -0.0061 -0.02 -179.999 -180.0022 -0.0095 0.0123 179.9973 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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 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-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; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 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0.71240 0.71624 0.74545 0.74808 0.74974 0.76844 0.77136 0.79460 0.82250 0.82618 0.86299 0.86341 0.87887 0.91098 0.91613 0.95176 0.98096 0.98824 1.03942 1.04903 1.06379 1.06755 1.06838 1.08887 1.15135 1.16318 1.16934 1.17128 1.19188 1.20727 1.24117 1.25082 1.25216 1.25492 1.25753 1.29402 1.33601 1.33981 1.35452 1.42166 1.45577 1.46548 1.54234 1.57036 1.62035 1.63082 1.64856 1.65355 1.66145 1.67095 1.69130 1.69192 1.70994 1.73016 1.73860 1.75320 1.75953 1.77894 1.79078 1.79856 1.80227 1.83455 1.83585 1.84173 1.88745 1.90000 1.90887 1.91040 1.95509 2.00967 2.01531 2.07838 2.09859 2.10894 2.11341 2.14997 2.17113 2.17478 2.19148 2.20600 2.23486 2.23978 2.24361 2.26041 2.26178 2.27259 2.28964 2.29738 2.31401 2.31504 2.36922 2.37738 2.38946 2.40074 2.41227 2.42320 2.43587 2.44519 2.46371 2.47241 2.48787 2.51809 2.53619 2.54941 2.58307 2.59940 2.60969 2.61444 2.66715 2.74617 2.74830 2.80283 2.89048 2.93892 2.97963 2.99850 3.03315 3.05349 3.09416 3.09427 3.15633 3.16719 3.17295 3.24881 3.29981 3.32294 3.41962 3.69074 3.69128 3.88229 3.96047 3.97030 3.98431 3.99064 4.02579 4.09798 4.15087 4.25250 4.27175 4.30339 4.37907 4.61210 4.74352 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0477 0.9989 4.0E-4 0.9989 -0.0477 2.0E-4 -2.0E-4 -4.0E-4 1.0 -0.0526 -0.0436 0.0962 -7.056 -5.847 12.904 -2.518 -2.086 4.604 -2.354 -1.95 4.304 1 C 13 0.3262 0.9453 2.0E-4 0.9453 -0.3262 4.0E-4 -4.0E-4 -1.0E-4 1.0 -0.1471 -0.0781 0.2252 -19.737 -10.481 30.218 -7.043 -3.74 10.782 -6.583 -3.496 10.079 2 C 13 -0.0017 0.0029 1.0 0.7845 -0.6201 0.0031 0.6201 0.7845 -0.0012 -0.0667 -0.042 0.1087 -8.956 -5.631 14.587 -3.196 -2.009 5.205 -2.988 -1.878 4.866 3 C 13 -8.0E-4 -0.0032 1.0 0.7845 0.6201 0.0026 -0.6201 0.7845 0.002 -0.0667 -0.042 0.1087 -8.956 -5.631 14.587 -3.196 -2.009 5.205 -2.988 -1.878 4.866 4 C 13 -0.3262 0.9453 -1.0E-4 0.9453 0.3262 1.0E-4 -1.0E-4 1.0E-4 1.0 -0.1471 -0.0781 0.2252 -19.737 -10.481 30.217 -7.043 -3.74 10.782 -6.583 -3.496 10.079 5 C 13 -0.0477 0.9989 -4.0E-4 0.9989 0.0477 -1.0E-4 0.0 5.0E-4 1.0 -0.0526 -0.0436 0.0962 -7.056 -5.847 12.904 -2.518 -2.086 4.604 -2.354 -1.95 4.304 6 C 13 -0.3123 0.95 -5.0E-4 0.95 0.3123 -3.0E-4 1.0E-4 6.0E-4 1.0 -0.074 -0.0675 0.1415 -9.929 -9.058 18.987 -3.543 -3.232 6.775 -3.312 -3.021 6.334 7 C 13 0.6416 0.7671 -0.0 0.7671 -0.6416 -5.0E-4 4.0E-4 -3.0E-4 1.0 -0.1478 -0.11 0.2578 -19.828 -14.767 34.595 -7.075 -5.269 12.344 -6.614 -4.926 11.54 8 C 13 -2.0E-4 2.0E-4 1.0 0.9926 0.1217 2.0E-4 -0.1217 0.9926 -2.0E-4 -0.1398 -0.0144 0.1542 -18.758 -1.934 20.692 -6.693 -0.69 7.383 -6.257 -0.645 6.902 9 C 13 1.0 0.0 3.0E-4 -0.0 1.0 -0.0 -3.0E-4 0.0 1.0 -0.3221 -0.303 0.6251 -43.227 -40.659 83.886 -15.424 -14.508 29.933 -14.419 -13.562 27.981 10 C 13 -3.0E-4 -3.0E-4 1.0 0.9926 -0.1217 3.0E-4 0.1217 0.9926 4.0E-4 -0.1398 -0.0144 0.1542 -18.758 -1.935 20.692 -6.693 -0.69 7.383 -6.257 -0.645 6.902 11 C 13 -0.6416 0.7671 -0.0 0.7671 0.6416 -3.0E-4 2.0E-4 2.0E-4 1.0 -0.1478 -0.11 0.2578 -19.828 -14.767 34.595 -7.075 -5.269 12.344 -6.614 -4.926 11.54 12 C 13 0.3123 0.95 5.0E-4 0.95 -0.3123 -1.0E-4 -0.0 -5.0E-4 1.0 -0.074 -0.0675 0.1415 -9.929 -9.058 18.988 -3.543 -3.232 6.775 -3.312 -3.021 6.334 13 C 13 0.4356 0.9002 8.0E-4 -3.0E-4 -8.0E-4 1.0 0.9002 -0.4356 -0.0 -0.0092 -0.0065 0.0157 -4.905 -3.462 8.367 -1.75 -1.235 2.986 -1.636 -1.155 2.791 14 H 1 3.0E-4 -2.0E-4 1.0 0.9471 0.3209 -3.0E-4 -0.3209 0.9471 3.0E-4 -0.0146 -0.0072 0.0219 -7.815 -3.85 11.665 -2.789 -1.374 4.162 -2.607 -1.284 3.891 15 H 1 7.0E-4 1.0E-4 1.0 0.9471 -0.3209 -6.0E-4 0.3209 0.9471 -3.0E-4 -0.0146 -0.0072 0.0219 -7.815 -3.85 11.665 -2.789 -1.374 4.162 -2.607 -1.284 3.891 16 H 1 -0.4356 0.9002 -8.0E-4 -1.0E-4 8.0E-4 1.0 0.9002 0.4356 -2.0E-4 -0.0092 -0.0065 0.0157 -4.905 -3.462 8.367 -1.75 -1.235 2.986 -1.636 -1.155 2.791 17 H 1 0.3724 0.9281 -4.0E-4 -0.0 5.0E-4 1.0 0.9281 -0.3724 2.0E-4 -0.0121 -0.0066 0.0187 -6.438 -3.513 9.951 -2.297 -1.254 3.551 -2.148 -1.172 3.319 18 H 1 0.9948 0.1014 -0.0013 0.0013 -0.0 1.0 -0.1014 0.9948 2.0E-4 -0.0147 -0.0096 0.0243 -7.821 -5.135 12.956 -2.791 -1.832 4.623 -2.609 -1.713 4.322 19 H 1 1.0 -0.0 4.0E-4 -4.0E-4 -0.0 1.0 0.0 1.0 0.0 -0.0397 -0.0091 0.0488 -21.207 -4.833 26.04 -7.567 -1.725 9.292 -7.074 -1.612 8.686 20 H 1 0.9948 -0.1014 -9.0E-4 9.0E-4 0.0 1.0 0.1014 0.9948 -1.0E-4 -0.0147 -0.0096 0.0243 -7.821 -5.135 12.956 -2.791 -1.832 4.623 -2.609 -1.713 4.322 21 H 1 -0.3724 0.9281 3.0E-4 -2.0E-4 -4.0E-4 1.0 0.9281 0.3724 3.0E-4 -0.0121 -0.0066 0.0187 -6.438 -3.513 9.951 -2.297 -1.254 3.551 -2.148 -1.172 3.319 22 H 1 -0.0000 -0.2271 0.0003 0.2271 -25.5681 -56.1942 -81.5279 0.0000 -0.0006 -0.0001 28.8619 -1.7641 -27.0978 0.0000 -0.0006 -0.0001 -0.0000 -0.0920 -0.0005 -0.0000 -2.2032 0.0107 0.0000 -1.4737 0.0008 0.0136 -2082.6415 -563.7619 -81.6590 0.0000 0.0011 0.0000 0.0000 -0.0005 0.0011 -469.1073 -561.9479 -137.5249 -0.0010 -0.0108 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 4-A -555.2160075 3.773798 0. 3.750263 8.907E-9 2.458E-5 15.6097886,4.536281,-20.1460696,9.9479722,0.1019027,-0.0359482 C01 [X(C13H9N1)] 0.0452874 -0.0770401 0.000518 0.000016046 -0.000033953 -0.000000262 -0.000016312 0.000014342 0.000000399 0.000003856 -0.000041494 -0.000002093 0.000034605 -0.000023736 -0.000005434 -0.000004645 0.000021241 -0.000002878 0.000021836 -0.000030445 0.000000044 -0.000013266 0.000057636 -0.000001031 -0.000030380 -0.000087828 0.000001963 0.000006599 0.000063930 0.000002713 0.000006314 -0.000010625 -0.000000688 -0.000059127 0.000025055 0.000000109 0.000091540 -0.000016017 -0.000001812 -0.000043913 0.000039675 0.000000571 -0.000006837 -0.000000588 0.000000219 -0.000004009 -0.000000174 -0.000000658 0.000002125 0.000003473 0.000001098 0.000003845 0.000005706 -0.000000499 0.000006613 0.000001909 0.000001571 0.000018912 0.000015168 -0.000001806 0.000001416 -0.000002435 0.000000676 -0.000022471 -0.000009130 0.000000718 -0.000004860 -0.000004839 -0.000000628 -0.000007889 0.000013129 0.000007707 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.701,1.6787,-.0016;.9651,.4793,-.0011;-.434,.5318,-.0062;-2.5643,-.7206,-.0103;-3.1989,-1.9686,-.0085;-4.6048,-2.0283,-.0135;-5.3436,-.8572,-.0201;-4.7023,.407,-.0217;-3.3114,.5283,-.017;-2.5877,1.7573,-.0177;-1.1619,1.7919,-.0122;-.3795,2.9483,-.0126;1.037,2.8938,-.0072;2.784,1.6385,.0024;1.4602,-.4852,.0033;-2.597,-2.8703,-.0034;-5.0964,-2.9942,-.0122;-6.4275,-.8958,-.0241;-5.3018,1.3126,-.0265;-3.1372,2.6921,-.0224;-.8792,3.9125,-.0172;1.5979,3.8221,-.0076;-1.2325,-.548,-.0061; Gaussian 16 GINC-BELVIS20 ZGHIDA acridine.q1.m4 EM64L-G16RevB.01 63 C1[X(C13H9N)] 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 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.701,1.6787,-.0016;.9651,.4793,-.0011;-.434,.5318,-.0062;-2.5643,-.7206,-.0103;-3.1989,-1.9686,-.0085;-4.6048,-2.0283,-.0135;-5.3436,-.8572,-.0201;-4.7023,.407,-.0217;-3.3114,.5283,-.017;-2.5877,1.7573,-.0177;-1.1619,1.7919,-.0122;-.3795,2.9483,-.0126;1.037,2.8938,-.0072;2.784,1.6385,.0024;1.4602,-.4852,.0033;-2.597,-2.8703,-.0034;-5.0964,-2.9942,-.0122;-6.4275,-.8958,-.0241;-5.3018,1.3126,-.0265;-3.1372,2.6921,-.0225;-.8792,3.9125,-.0172;1.5979,3.8221,-.0076;-1.2325,-.548,-.0061; acridine.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 23 5 9 23 6 16 7 17 8 18 9 19 10 11 20 12 13 21 22 1.4072 1.3847 1.0838 1.4 1.0841 1.4553 1.343 1.4 1.4553 1.343 1.4072 1.0841 1.3847 1.0838 1.4175 1.0846 1.3962 1.0861 1.4262 1.4262 1.0844 1.3962 1.4175 1.0861 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 13 14 14 3 15 15 11 23 23 9 23 23 6 16 16 7 17 17 8 18 18 9 19 19 8 10 10 11 20 20 10 12 12 13 21 21 12 22 22 4 119.8114 119.4064 120.7821 119.3831 121.2927 119.3243 122.1633 124.3361 113.5007 122.1633 124.3361 113.5007 119.3831 119.3243 121.2926 119.8114 119.4064 120.7821 120.859 120.1994 118.9416 121.8829 119.5976 118.5195 115.9004 118.6223 125.4773 121.8844 119.0578 119.0578 118.6223 115.9004 125.4773 121.8829 118.5195 119.5976 120.859 120.1994 118.9416 133.8697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D54 D55 D56 D57 D58 D59 D60 13 13 14 14 2 2 14 14 1 1 15 15 2 2 23 23 2 11 9 9 23 23 5 5 23 23 5 9 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 4 4 8 8 9 9 20 20 3 3 10 10 11 11 21 21 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 4 4 5 5 5 5 6 6 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 23 23 5 5 5 5 9 9 9 9 23 23 6 6 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 13 13 13 13 3 15 3 15 12 22 12 22 11 23 11 23 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 19 9 19 4 10 4 10 11 20 11 20 3 12 3 12 13 21 13 21 1 22 1 22 -0.0066 -179.9946 179.9929 0.0049 -0.0043 179.9995 179.9962 0.0 0.012 -179.9959 -179.9998 -0.0077 179.9729 -0.0061 -0.02 -179.999 179.9978 -0.0095 0.0123 179.9973 -179.9874 -0.0024 -0.0063 179.9662 179.9934 -0.0341 -179.9633 0.037 -0.0052 179.9923 -179.99 0.0076 -0.0074 179.9967 179.9951 -0.0008 0.0135 -179.9749 -179.9905 0.0211 -0.0065 -179.9769 179.982 0.0117 0.01 -179.9863 179.9797 -0.0167 0.0185 179.9952 -179.9852 -0.0084 -0.0051 179.9861 -179.9824 0.0088 0.0104 -179.9934 -179.9807 0.0155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00499 0.01075 0.01221 0.01478 0.01481 0.01575 0.01601 0.01629 0.01855 0.01919 0.02015 0.02126 0.02194 0.02339 0.02418 0.02527 0.02539 0.02660 0.02673 0.10913 0.11148 0.11170 0.11485 0.11512 0.12269 0.12301 0.12420 0.12424 0.15267 0.15856 0.16461 0.16755 0.17464 0.18052 0.18870 0.19018 0.19768 0.22050 0.27339 0.29709 0.30538 0.31239 0.31258 0.34996 0.35963 0.36088 0.36555 0.36578 0.36632 0.36666 0.36727 0.36818 0.36892 0.37953 0.38619 0.40635 0.44376 0.44911 0.47575 0.47636 0.49876 0.50857 Angle between quadratic step and forces= 72.22 degrees. 1 2 0.00028317 0.00000006 0.00000004 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 R24 R25 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 A37 A38 A39 A40 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 D54 D55 D56 D57 D58 D59 D60 2.65926 2.61670 2.04803 2.64571 2.04872 2.75018 2.53783 2.64571 2.75018 2.53783 2.65926 2.04872 2.61670 2.04803 2.67874 2.04962 2.63842 2.05238 2.69509 2.69509 2.04916 2.63842 2.67874 2.05238 2.04962 2.09110 2.08404 2.10805 2.08363 2.11696 2.08260 2.13215 2.17007 1.98096 2.13215 2.17007 1.98096 2.08363 2.08260 2.11696 2.09110 2.08404 2.10805 2.10939 2.09788 2.07592 2.12726 2.08737 2.06856 2.02284 2.07035 2.18999 2.12728 2.07795 2.07795 2.07035 2.02284 2.18999 2.12726 2.06856 2.08737 2.10939 2.09788 2.07592 2.33647 -0.00012 -3.14150 3.14147 0.00008 -0.00007 3.14158 3.14153 0.00000 0.00021 -3.14152 -3.14159 -0.00013 3.14112 -0.00011 -0.00035 -3.14157 3.14155 -0.00017 0.00021 3.14155 -3.14137 -0.00004 -0.00011 3.14100 3.14148 -0.00059 -3.14095 0.00065 -0.00009 3.14146 -3.14142 0.00013 -0.00013 3.14153 3.14151 -0.00001 0.00024 -3.14115 -3.14143 0.00037 -0.00011 -3.14119 3.14128 0.00020 0.00018 -3.14135 3.14124 -0.00029 0.00032 3.14151 -3.14133 -0.00015 -0.00009 3.14135 -3.14129 0.00015 0.00018 -3.14148 -3.14126 0.00027 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00001 -0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00002 -0.00004 -0.00000 0.00007 -0.00008 -0.00004 0.00007 -0.00008 -0.00002 -0.00000 0.00007 -0.00002 -0.00013 -0.00002 0.00003 0.00002 -0.00006 -0.00006 -0.00000 0.00003 -0.00013 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00000 -0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00007 -0.00006 -0.00000 -0.00003 0.00001 0.00002 -0.00006 0.00003 0.00003 0.00014 0.00015 -0.00029 -0.00009 0.00001 0.00008 -0.00004 0.00002 0.00002 0.00001 -0.00009 0.00008 0.00014 -0.00029 0.00015 -0.00006 0.00003 0.00003 -0.00005 0.00011 -0.00009 0.00012 -0.00008 0.00007 0.00001 0.00006 -0.00000 -0.00020 -0.00007 -0.00000 0.00013 0.00045 0.00010 0.00033 -0.00002 0.00005 0.00017 -0.00021 0.00005 -0.00022 0.00004 0.00011 0.00057 0.00012 0.00058 -0.00063 -0.00064 0.00009 0.00013 -0.00017 -0.00013 0.00013 0.00006 0.00008 0.00002 -0.00023 -0.00043 -0.00016 -0.00036 0.00011 -0.00039 0.00030 -0.00020 -0.00017 -0.00023 0.00035 0.00028 -0.00031 0.00007 -0.00025 0.00014 0.00008 0.00023 -0.00029 -0.00015 -0.00017 -0.00011 -0.00032 -0.00026 -0.00002 0.00007 -0.00002 -0.00004 -0.00000 0.00007 -0.00008 -0.00004 0.00007 -0.00008 -0.00002 -0.00000 0.00007 -0.00002 -0.00013 -0.00002 0.00003 0.00002 -0.00006 -0.00006 -0.00000 0.00003 -0.00013 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00000 -0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00007 -0.00006 -0.00000 -0.00003 0.00001 0.00002 -0.00006 0.00003 0.00003 0.00014 0.00015 -0.00029 -0.00009 0.00001 0.00008 -0.00004 0.00002 0.00002 0.00001 -0.00009 0.00008 0.00014 -0.00029 0.00015 -0.00006 0.00003 0.00003 -0.00005 0.00011 -0.00009 0.00012 -0.00008 0.00007 0.00001 0.00006 -0.00000 -0.00020 -0.00007 -0.00000 0.00013 0.00045 0.00010 0.00033 -0.00002 0.00005 0.00017 -0.00021 0.00005 -0.00022 0.00004 0.00011 0.00057 0.00012 0.00058 -0.00063 -0.00064 0.00009 0.00013 -0.00017 -0.00013 0.00013 0.00006 0.00008 0.00002 -0.00023 -0.00043 -0.00016 -0.00036 0.00011 -0.00039 0.00030 -0.00020 -0.00017 -0.00023 0.00035 0.00028 -0.00031 0.00007 -0.00025 0.00014 0.00008 0.00023 -0.00029 -0.00015 -0.00017 -0.00011 -0.00032 -0.00026 2.65924 2.61677 2.04801 2.64567 2.04872 2.75025 2.53775 2.64567 2.75025 2.53775 2.65924 2.04872 2.61677 2.04801 2.67861 2.04960 2.63845 2.05240 2.69503 2.69503 2.04915 2.63845 2.67861 2.05240 2.04960 2.09108 2.08405 2.10806 2.08370 2.11695 2.08254 2.13213 2.17007 1.98099 2.13213 2.17007 1.98099 2.08370 2.08254 2.11695 2.09108 2.08405 2.10806 2.10932 2.09791 2.07595 2.12739 2.08752 2.06827 2.02275 2.07036 2.19007 2.12725 2.07797 2.07797 2.07036 2.02275 2.19007 2.12739 2.06827 2.08752 2.10932 2.09791 2.07595 2.33642 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00000 3.14157 -0.00000 -0.00002 3.14159 -3.14158 0.00001 0.00001 3.14159 -3.14159 -0.00000 -0.00000 3.14157 3.14159 -0.00002 -3.14158 0.00001 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 -0.00000 -3.14158 3.14158 0.00001 0.00001 -3.14158 3.14158 -0.00001 0.00001 3.14158 -3.14158 -0.00001 -0.00000 3.14158 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.001176 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.834921e-08 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 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 23 5 9 23 6 16 7 17 8 18 9 19 10 11 20 12 13 21 22 1.4072 1.3847 1.0838 1.4 1.0841 1.4553 1.343 1.4 1.4553 1.343 1.4072 1.0841 1.3847 1.0838 1.4175 1.0846 1.3962 1.0861 1.4262 1.4262 1.0844 1.3962 1.4175 1.0861 1.0846 -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 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 A37 A38 A39 A40 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 13 14 14 3 15 15 11 23 23 9 23 23 6 16 16 7 17 17 8 18 18 9 19 19 8 10 10 11 20 20 10 12 12 13 21 21 12 22 22 4 119.8114 119.4064 120.7821 119.3831 121.2927 119.3243 122.1633 124.3361 113.5007 122.1633 124.3361 113.5007 119.3831 119.3243 121.2926 119.8114 119.4064 120.7821 120.859 120.1994 118.9416 121.8829 119.5976 118.5195 115.9004 118.6223 125.4773 121.8844 119.0578 119.0578 118.6223 115.9004 125.4773 121.8829 118.5195 119.5976 120.859 120.1994 118.9416 133.8697 -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 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 D54 D55 D56 D57 D58 D59 13 13 14 14 2 2 14 14 1 1 15 15 2 2 23 23 2 11 9 9 23 23 5 5 23 23 5 9 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 4 4 8 8 9 9 20 20 3 3 10 10 11 11 21 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 4 4 5 5 5 5 6 6 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 23 23 5 5 5 5 9 9 9 9 23 23 6 6 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 13 13 13 3 15 3 15 12 22 12 22 11 23 11 23 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 19 9 19 4 10 4 10 11 20 11 20 3 12 3 12 13 21 13 21 1 22 1 -0.0066 -179.9946 179.9929 0.0049 -0.0043 179.9995 179.9962 0.0 0.012 -179.9959 180.0002 -0.0077 179.9729 -0.0061 -0.02 180.001 -180.0022 -0.0095 0.0123 179.9973 -179.9874 -0.0024 -0.0063 179.9662 179.9934 -0.0341 -179.9633 0.037 -0.0052 179.9923 -179.99 0.0076 -0.0074 179.9967 179.9951 -0.0008 0.0135 -179.9749 -179.9905 0.0211 -0.0065 -179.9769 179.982 0.0117 0.01 -179.9863 179.9797 -0.0167 0.0185 179.9952 -179.9852 -0.0084 -0.0051 179.9861 -179.9824 0.0088 0.0104 -179.9934 -179.9807 -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|-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) 255 A 255 A 255 455 255 48 45 768.3989882894 23 23 23 1.00e+00 60 F 0.000000 1.407221 0.000000 2.423578 1.400049 0.000000 4.893883 3.727810 2.471211 0.000000 6.108360 4.830192 3.727809 1.400049 0.000000 7.314778 6.108360 4.893883 2.423578 1.407221 0.000000 7.487142 6.448682 5.102298 2.782609 2.415598 1.384698 0.000000 6.528388 5.667855 4.270152 2.417120 2.811385 2.437288 1.417529 0.000000 5.142735 4.276766 2.877422 1.455334 2.499487 2.865226 2.459561 1.396191 0.000000 4.289468 3.775684 2.478009 2.478008 3.775684 4.289468 3.798699 2.508919 1.426181 0.000000 2.865226 2.499487 1.455335 2.877422 4.276766 5.142734 4.950123 3.801581 2.493336 1.426181 0.000000 2.437288 2.811385 2.417120 4.270152 5.667854 6.528388 6.254873 5.014435 3.801581 2.508919 1.396191 0.000000 1.384698 2.415598 2.782609 5.102298 6.448682 7.487142 7.401442 6.254873 4.950123 3.798700 2.459561 1.417529 0.000000 1.083769 2.156962 3.403028 5.845576 6.986190 8.248718 8.502175 7.586969 6.195720 5.373085 3.948993 3.423961 2.151274 0.000000 2.177260 1.084136 2.149935 4.031450 4.889569 6.258299 6.813987 6.226790 4.878084 4.627595 3.472925 3.895289 3.405393 2.502527 0.000000 6.258299 4.889569 4.031450 2.149936 1.084136 2.177260 3.405393 3.895289 3.472925 4.627595 4.878084 6.226790 6.813987 7.020317 4.706342 0.000000 8.248718 6.986190 5.845576 3.403028 2.156962 1.083769 2.151274 3.423961 3.948993 5.373085 6.195720 7.586969 8.502175 9.141328 7.020317 2.502526 0.000000 8.526518 7.519410 6.161215 3.867151 3.402193 2.145851 1.084613 2.161895 3.426150 4.667234 5.911868 7.166283 8.371381 9.553843 7.898432 4.309478 2.484924 0.000000 7.012411 6.322078 4.930080 3.409973 3.897293 3.412878 2.170188 1.086073 2.139370 2.750283 4.167515 5.186958 6.533031 8.092437 6.996968 4.981281 4.311709 2.478814 0.000000 4.943277 4.661102 3.460459 3.460458 4.661102 4.943277 4.179115 2.769635 2.170736 1.084368 2.170736 2.769635 4.179115 6.014314 5.588567 5.588567 6.014314 4.868157 2.566750 0.000000 3.412878 3.897292 3.409973 4.930080 6.322078 7.012411 6.533030 5.186958 4.167515 2.750283 2.139370 1.086073 2.170188 4.311709 4.981281 6.996968 8.092437 7.341929 5.130186 2.566750 0.000000 2.145851 3.402193 3.867152 6.161215 7.519410 8.526518 8.371380 7.166283 5.911868 4.667234 3.426150 2.161895 1.084613 2.484924 4.309478 7.898432 9.553843 9.309487 7.341928 4.868156 2.478814 0.000000 3.682920 2.425848 1.342962 1.342962 2.425848 3.682920 4.122688 3.598820 2.340996 2.674119 2.340996 3.598820 4.122687 4.573144 2.693480 2.693480 4.573145 5.206634 4.474507 3.758487 4.474507 5.206634 0.000000 C13H9N(1+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.6574,-.7821,-.0001;2.4151,-1.4432,-.0004;1.2356,-.6889,-.0001;-1.2356,-.6889,-.0001;-2.4151,-1.4432,.0004;-3.6574,-.7821,.0004;-3.7007,.6019,-.0001;-2.5072,1.3667,-.0003;-1.2467,.7664,-.0004;0,1.4591,-.0001;1.2467,.7664,.0002;2.5072,1.3667,.0004;3.7007,.6019,.0003;4.5707,-1.3656,-.0002;2.3532,-2.5255,-.0006;-2.3532,-2.5255,.0006;-4.5707,-1.3656,.0006;-4.6547,1.1179,-.0002;-2.5651,2.4513,-.0002;0,2.5435,-.0001;2.5651,2.4513,.0004;4.6547,1.1179,.0006;0,-1.215,-.0003; 2.2200522 0.4493366 0.3737000 1 -555.216007462 3.7738 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=1074079439. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.69D-14 1.39D-09 XBig12= 2.94D+03 4.30D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.69D-14 1.39D-09 XBig12= 4.15D+02 4.15D+00. 69 vectors produced by pass 2 Test12= 2.69D-14 1.39D-09 XBig12= 1.94D+01 9.57D-01. 69 vectors produced by pass 3 Test12= 2.69D-14 1.39D-09 XBig12= 1.66D-01 6.22D-02. 69 vectors produced by pass 4 Test12= 2.69D-14 1.39D-09 XBig12= 9.02D-04 4.15D-03. 69 vectors produced by pass 5 Test12= 2.69D-14 1.39D-09 XBig12= 4.12D-06 2.15D-04. 62 vectors produced by pass 6 Test12= 2.69D-14 1.39D-09 XBig12= 2.09D-08 1.45D-05. 28 vectors produced by pass 7 Test12= 2.69D-14 1.39D-09 XBig12= 7.77D-11 9.63D-07. 3 vectors produced by pass 8 Test12= 2.69D-14 1.39D-09 XBig12= 2.16D-13 4.34D-08. 1 vectors produced by pass 9 Test12= 2.69D-14 1.39D-09 XBig12= 9.58D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 508 with 72 vectors. Isotropic polarizability for W= 0.000000 176.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.287 -0.000 142.998 -0.009 0.000 44.093 729.546 0.000 283.645 -0.019 0.002 70.646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C H H 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 1 1 14 0.00250 0.03910 -0.01953 -0.01953 0.03910 0.00250 0.00641 0.03257 -0.00039 0.05854 -0.00039 0.03257 0.00641 -0.00104 -0.00275 -0.00275 -0.00104 -0.00231 0.00102 -0.00570 0.00102 -0.00231 0.33794 0.93738 14.65094 -7.31976 -7.31974 14.65092 0.93740 2.40324 12.20321 -0.14445 21.93715 -0.14443 12.20320 2.40325 -1.55671 -4.09969 -4.09969 -1.55672 -3.44231 1.52267 -8.48723 1.52270 -3.44232 36.39702 0.33448 5.22782 -2.61187 -2.61186 5.22781 0.33449 0.85753 4.35441 -0.05154 7.82772 -0.05154 4.35441 0.85754 -0.55547 -1.46287 -1.46287 -0.55548 -1.22830 0.54333 -3.02846 0.54334 -1.22830 12.98736 0.31268 4.88703 -2.44161 -2.44160 4.88702 0.31268 0.80163 4.07055 -0.04818 7.31745 -0.04818 4.07055 0.80164 -0.51926 -1.36751 -1.36751 -0.51927 -1.14823 0.50791 -2.83104 0.50792 -1.14823 12.14074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.043595 -0.085445 0.015970 0.015970 -0.085445 -0.043595 -0.068136 -0.125569 -0.011918 -0.322130 -0.011919 -0.125569 -0.068136 0.010963 -0.004221 -0.004221 0.010963 0.014390 -0.014257 -0.039746 -0.014257 0.014390 -1.319681 -0.052564 -0.139739 0.050772 0.050772 -0.139738 -0.052564 -0.073361 -0.132236 0.151701 -0.302996 0.151702 -0.132236 -0.073361 -0.004474 0.018868 0.018868 -0.004474 -0.007806 0.023881 0.048805 0.023881 -0.007806 1.229817 0.096158 0.225184 -0.066743 -0.066742 0.225183 0.096159 0.141496 0.257805 -0.139783 0.625127 -0.139783 0.257805 0.141497 -0.006489 -0.014647 -0.014647 -0.006489 -0.006584 -0.009624 -0.009059 -0.009624 -0.006584 0.089864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.000430 -0.021271 0.073298 -0.073298 0.021271 0.000430 0.001926 -0.018560 -0.020369 -0.000000 0.020369 0.018560 -0.001926 -0.009752 -0.008838 0.008838 0.009752 -0.010617 -0.003927 0.000000 0.003927 0.010617 0.000000 -0.000024 -0.000133 -0.000071 -0.000166 -0.000047 0.000005 0.000023 0.000165 0.000027 -0.000315 0.000048 0.000061 -0.000007 -0.000002 -0.000005 -0.000008 -0.000005 0.000006 0.000006 -0.000011 0.000004 0.000008 0.000017 -0.000059 -0.000035 -0.000215 0.000314 0.000023 0.000067 0.000125 -0.000111 -0.000060 0.000022 0.000108 0.000073 -0.000106 -0.000002 0.000009 -0.000008 -0.000000 0.000000 0.000007 0.000000 -0.000004 0.000001 -0.000233 PT6706.900S 2020-02-17T10:54:35.000 -14.60765 -10.42263 -10.42262 -10.38180 -10.38180 -10.37693 -10.37693 -10.36583 -10.36474 -10.36474 -10.35936 -10.35936 -10.35192 -10.35192 -1.17671 -1.03488 -1.01720 -0.96699 -0.94133 -0.91996 -0.89349 -0.83632 -0.81231 -0.78311 -0.76953 -0.72155 -0.71605 -0.67373 -0.64993 -0.62977 -0.62679 -0.62202 -0.60667 -0.59905 -0.58628 -0.58095 -0.55040 -0.54018 -0.53616 -0.52031 -0.51897 -0.51364 -0.47779 -0.47630 -0.43589 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0.9471 3.0E-4 -0.0146 -0.0072 0.0219 -7.815 -3.85 11.665 -2.789 -1.374 4.162 -2.607 -1.284 3.891 15 H 1 7.0E-4 1.0E-4 1.0 0.9471 -0.3209 -6.0E-4 0.3209 0.9471 -3.0E-4 -0.0146 -0.0072 0.0219 -7.815 -3.85 11.665 -2.789 -1.374 4.162 -2.607 -1.284 3.891 16 H 1 -0.4356 0.9002 -7.0E-4 -1.0E-4 8.0E-4 1.0 0.9002 0.4356 -2.0E-4 -0.0092 -0.0065 0.0157 -4.905 -3.462 8.367 -1.75 -1.235 2.986 -1.636 -1.155 2.791 17 H 1 0.3724 0.9281 -4.0E-4 -0.0 5.0E-4 1.0 0.9281 -0.3724 2.0E-4 -0.0121 -0.0066 0.0187 -6.438 -3.513 9.951 -2.297 -1.254 3.551 -2.148 -1.172 3.319 18 H 1 0.9948 0.1014 -0.0013 0.0013 -0.0 1.0 -0.1014 0.9948 2.0E-4 -0.0147 -0.0096 0.0243 -7.821 -5.135 12.956 -2.791 -1.832 4.623 -2.609 -1.713 4.322 19 H 1 1.0 -0.0 4.0E-4 -4.0E-4 -0.0 1.0 0.0 1.0 0.0 -0.0397 -0.0091 0.0488 -21.207 -4.833 26.04 -7.567 -1.725 9.292 -7.074 -1.612 8.686 20 H 1 0.9948 -0.1014 -9.0E-4 9.0E-4 0.0 1.0 0.1014 0.9948 -1.0E-4 -0.0147 -0.0096 0.0243 -7.821 -5.135 12.956 -2.791 -1.832 4.623 -2.609 -1.713 4.322 21 H 1 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 4-A -555.2160075 3.773798 0. 3.750263 4.902E-9 2.459E-5 0.1772043 0.1874786 15.6097814,4.5362876,-20.146069,9.9479629,0.1019026,-0.0359484 C01 [X(C13H9N1)] 0.0452905 -0.0770376 0.0005181 0.1870769 0.0619013 0.0007789 0.1813945 -0.3256305 0.0013076 0.0003609 0.0006759 -0.0834653 0.6252415 0.4716258 0.0009105 -0.044598 0.3580065 -0.0011683 0.0028954 0.0001002 -0.0112934 -1.1073225 -0.7260733 -0.0023854 -0.56163 -0.4873678 -0.000233 -0.0034992 -0.001406 0.1130148 -1.1811931 -0.5205101 -0.0032411 -0.6849664 -0.4134963 -0.0010085 -0.00352 -0.0005819 0.1130126 0.6026741 -0.0320385 0.002326 0.4841854 0.3805787 0.0005426 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0.000000043 -0.000013287 0.000057738 -0.000001026 -0.000030402 -0.000087766 0.000001966 0.000006553 0.000063932 0.000002753 0.000006313 -0.000010601 -0.000000688 -0.000059036 0.000025139 0.000000068 0.000091507 -0.000016022 -0.000001816 -0.000044006 0.000039706 0.000000565 -0.000006833 -0.000000585 0.000000219 -0.000004018 -0.000000151 -0.000000663 0.000002124 0.000003463 0.000001104 0.000003824 0.000005675 -0.000000499 0.000006567 0.000001898 0.000001571 0.000018919 0.000015147 -0.000001817 0.000001417 -0.000002445 0.000000676 -0.000022442 -0.000009185 0.000000730 -0.000004850 -0.000004842 -0.000000629 -0.000007824 0.000013121 0.000007708 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.701,1.6787,-.0016;.9651,.4793,-.0011;-.434,.5318,-.0062;-2.5643,-.7206,-.0103;-3.1989,-1.9686,-.0085;-4.6048,-2.0283,-.0135;-5.3436,-.8572,-.0201;-4.7023,.407,-.0217;-3.3114,.5283,-.017;-2.5877,1.7573,-.0177;-1.1619,1.7919,-.0122;-.3795,2.9483,-.0126;1.037,2.8938,-.0072;2.784,1.6385,.0024;1.4602,-.4852,.0033;-2.597,-2.8703,-.0034;-5.0964,-2.9942,-.0122;-6.4275,-.8958,-.0241;-5.3018,1.3126,-.0265;-3.1372,2.6921,-.0224;-.8792,3.9125,-.0172;1.5979,3.8221,-.0076;-1.2325,-.548,-.0061; Gaussian 16 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 63 C1[X(C13H9N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.701,1.6787,-.0016;.9651,.4793,-.0011;-.434,.5318,-.0062;-2.5643,-.7206,-.0103;-3.1989,-1.9686,-.0085;-4.6048,-2.0283,-.0135;-5.3436,-.8572,-.0201;-4.7023,.407,-.0217;-3.3114,.5283,-.017;-2.5877,1.7573,-.0177;-1.1619,1.7919,-.0122;-.3795,2.9483,-.0126;1.037,2.8938,-.0072;2.784,1.6385,.0024;1.4602,-.4852,.0033;-2.597,-2.8703,-.0034;-5.0964,-2.9942,-.0122;-6.4275,-.8958,-.0241;-5.3018,1.3126,-.0265;-3.1372,2.6921,-.0225;-.8792,3.9125,-.0172;1.5979,3.8221,-.0076;-1.2325,-.548,-.0061; chk=acridine.q1.m4.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 801 A 708 A 708 1001 801 48 45 768.3989882894 23 23 23 1.00e+00 60 F 0.000000 1.407221 0.000000 2.423578 1.400049 0.000000 4.893883 3.727810 2.471211 0.000000 6.108360 4.830192 3.727809 1.400049 0.000000 7.314778 6.108360 4.893883 2.423578 1.407221 0.000000 7.487142 6.448682 5.102298 2.782609 2.415598 1.384698 0.000000 6.528388 5.667855 4.270152 2.417120 2.811385 2.437288 1.417529 0.000000 5.142735 4.276766 2.877422 1.455334 2.499487 2.865226 2.459561 1.396191 0.000000 4.289468 3.775684 2.478009 2.478008 3.775684 4.289468 3.798699 2.508919 1.426181 0.000000 2.865226 2.499487 1.455335 2.877422 4.276766 5.142734 4.950123 3.801581 2.493336 1.426181 0.000000 2.437288 2.811385 2.417120 4.270152 5.667854 6.528388 6.254873 5.014435 3.801581 2.508919 1.396191 0.000000 1.384698 2.415598 2.782609 5.102298 6.448682 7.487142 7.401442 6.254873 4.950123 3.798700 2.459561 1.417529 0.000000 1.083769 2.156962 3.403028 5.845576 6.986190 8.248718 8.502175 7.586969 6.195720 5.373085 3.948993 3.423961 2.151274 0.000000 2.177260 1.084136 2.149935 4.031450 4.889569 6.258299 6.813987 6.226790 4.878084 4.627595 3.472925 3.895289 3.405393 2.502527 0.000000 6.258299 4.889569 4.031450 2.149936 1.084136 2.177260 3.405393 3.895289 3.472925 4.627595 4.878084 6.226790 6.813987 7.020317 4.706342 0.000000 8.248718 6.986190 5.845576 3.403028 2.156962 1.083769 2.151274 3.423961 3.948993 5.373085 6.195720 7.586969 8.502175 9.141328 7.020317 2.502526 0.000000 8.526518 7.519410 6.161215 3.867151 3.402193 2.145851 1.084613 2.161895 3.426150 4.667234 5.911868 7.166283 8.371381 9.553843 7.898432 4.309478 2.484924 0.000000 7.012411 6.322078 4.930080 3.409973 3.897293 3.412878 2.170188 1.086073 2.139370 2.750283 4.167515 5.186958 6.533031 8.092437 6.996968 4.981281 4.311709 2.478814 0.000000 4.943277 4.661102 3.460459 3.460458 4.661102 4.943277 4.179115 2.769635 2.170736 1.084368 2.170736 2.769635 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7.79851 7.84512 7.84774 7.87607 7.92766 7.93165 7.99368 8.01792 8.04006 8.05951 8.10740 8.13144 8.18524 8.19226 8.22081 8.24158 8.24622 8.26009 8.26271 8.26701 8.27804 8.27840 8.28078 8.30712 8.31564 8.31823 8.31971 8.39031 8.41438 8.44565 8.50366 8.54672 8.55923 8.56130 8.62012 8.67696 8.87456 9.17261 9.17853 9.29706 9.33662 9.45846 9.52206 9.52556 9.54036 9.54937 9.66661 9.66827 10.14633 10.23899 10.52232 11.10197 11.18005 24.77032 24.85523 25.04462 25.06644 25.33619 25.36104 25.48458 25.59596 25.60638 25.60767 25.64930 25.84928 25.87029 36.10996 4-A. 0.0522 0.9986 4.0E-4 0.9986 -0.0522 2.0E-4 -2.0E-4 -4.0E-4 1.0 -0.0588 -0.0499 0.1087 -7.894 -6.698 14.592 -2.817 -2.39 5.207 -2.633 -2.234 4.867 1 C 13 0.3362 0.9418 2.0E-4 0.9418 -0.3362 4.0E-4 -4.0E-4 -1.0E-4 1.0 -0.1598 -0.0869 0.2467 -21.45 -11.661 33.111 -7.654 -4.161 11.815 -7.155 -3.89 11.045 2 C 13 -0.0019 0.003 1.0 0.8035 -0.5952 0.0033 0.5953 0.8035 -0.0012 -0.0686 -0.0458 0.1144 -9.202 -6.148 15.35 -3.284 -2.194 5.477 -3.07 -2.051 5.12 3 C 13 -9.0E-4 -0.0032 1.0 0.8035 0.5952 0.0026 -0.5953 0.8035 0.002 -0.0686 -0.0458 0.1144 -9.202 -6.148 15.35 -3.284 -2.194 5.477 -3.069 -2.051 5.12 4 C 13 -0.3362 0.9418 -1.0E-4 0.9418 0.3362 1.0E-4 -1.0E-4 1.0E-4 1.0 -0.1598 -0.0869 0.2467 -21.45 -11.661 33.111 -7.654 -4.161 11.815 -7.155 -3.89 11.045 5 C 13 -0.0522 0.9986 -4.0E-4 0.9986 0.0522 -1.0E-4 0.0 4.0E-4 1.0 -0.0588 -0.0499 0.1087 -7.894 -6.698 14.592 -2.817 -2.39 5.207 -2.633 -2.234 4.867 6 C 13 -0.3737 0.9275 -5.0E-4 0.9275 0.3737 -3.0E-4 1.0E-4 6.0E-4 1.0 -0.0817 -0.0751 0.1568 -10.964 -10.077 21.041 -3.912 -3.596 7.508 -3.657 -3.361 7.019 7 C 13 0.6597 0.7515 -1.0E-4 0.7515 -0.6597 -5.0E-4 4.0E-4 -3.0E-4 1.0 -0.1613 -0.12 0.2813 -21.645 -16.099 37.744 -7.723 -5.745 13.468 -7.22 -5.37 12.59 8 C 13 -2.0E-4 2.0E-4 1.0 0.9931 0.1173 2.0E-4 -0.1173 0.9931 -2.0E-4 -0.1461 -0.0185 0.1645 -19.599 -2.478 22.077 -6.994 -0.884 7.878 -6.538 -0.826 7.364 9 C 13 1.0 0.0 3.0E-4 -0.0 1.0 -0.0 -3.0E-4 0.0 1.0 -0.3474 -0.3266 0.6741 -46.622 -43.833 90.455 -16.636 -15.641 32.277 -15.551 -14.621 30.173 10 C 13 -3.0E-4 -4.0E-4 1.0 0.9931 -0.1173 3.0E-4 0.1173 0.9931 4.0E-4 -0.1461 -0.0185 0.1645 -19.599 -2.478 22.077 -6.994 -0.884 7.878 -6.538 -0.826 7.364 11 C 13 -0.6597 0.7515 -0.0 0.7515 0.6597 -2.0E-4 2.0E-4 2.0E-4 1.0 -0.1613 -0.12 0.2813 -21.645 -16.099 37.744 -7.723 -5.745 13.468 -7.22 -5.37 12.59 12 C 13 0.3737 0.9275 5.0E-4 0.9275 -0.3737 -2.0E-4 -0.0 -5.0E-4 1.0 -0.0817 -0.0751 0.1568 -10.964 -10.077 21.041 -3.912 -3.596 7.508 -3.657 -3.361 7.019 13 C 13 0.4402 0.8979 7.0E-4 -3.0E-4 -6.0E-4 1.0 0.8979 -0.4402 -0.0 -0.0098 -0.0056 0.0154 -5.206 -2.998 8.205 -1.858 -1.07 2.928 -1.737 -1.0 2.737 14 H 1 4.0E-4 -2.0E-4 1.0 0.9505 0.3107 -3.0E-4 -0.3107 0.9505 3.0E-4 -0.0141 -0.0072 0.0213 -7.511 -3.866 11.377 -2.68 -1.38 4.06 -2.505 -1.29 3.795 15 H 1 7.0E-4 0.0 1.0 0.9505 -0.3107 -7.0E-4 0.3107 0.9505 -3.0E-4 -0.0141 -0.0072 0.0213 -7.511 -3.866 11.377 -2.68 -1.38 4.06 -2.505 -1.29 3.795 16 H 1 -0.4402 0.8979 -6.0E-4 -1.0E-4 6.0E-4 1.0 0.8979 0.4402 -2.0E-4 -0.0098 -0.0056 0.0154 -5.206 -2.998 8.205 -1.858 -1.07 2.928 -1.737 -1.0 2.737 17 H 1 0.3776 0.926 -4.0E-4 -1.0E-4 5.0E-4 1.0 0.926 -0.3776 2.0E-4 -0.0126 -0.0058 0.0184 -6.708 -3.084 9.793 -2.394 -1.101 3.494 -2.238 -1.029 3.266 18 H 1 0.9958 0.0911 -0.0011 0.0011 -1.0E-4 1.0 -0.0911 0.9958 2.0E-4 -0.0153 -0.0089 0.0242 -8.145 -4.765 12.91 -2.906 -1.7 4.607 -2.717 -1.59 4.306 19 H 1 1.0 -0.0 4.0E-4 -4.0E-4 -0.0 1.0 0.0 1.0 0.0 -0.0406 -0.0072 0.0477 -21.653 -3.82 25.473 -7.726 -1.363 9.089 -7.223 -1.274 8.497 20 H 1 0.9958 -0.0911 -7.0E-4 7.0E-4 1.0E-4 1.0 0.0911 0.9958 -1.0E-4 -0.0153 -0.0089 0.0242 -8.145 -4.765 12.91 -2.906 -1.7 4.607 -2.717 -1.59 4.306 21 H 1 -0.3776 0.926 3.0E-4 -2.0E-4 -4.0E-4 1.0 0.926 0.3776 3.0E-4 -0.0126 -0.0058 0.0184 -6.708 -3.084 9.793 -2.394 -1.101 3.494 -2.238 -1.029 3.266 22 H 1 0.0000 -0.2185 0.0003 0.2185 -26.8271 -56.9391 -82.9937 0.0000 -0.0008 -0.0000 28.7595 -1.3525 -27.4071 0.0000 -0.0008 -0.0000 0.0000 -0.1480 -0.0007 0.0000 -1.9912 0.0109 0.0000 -1.6085 0.0007 0.0145 -2132.5965 -572.9322 -91.1342 0.0000 0.0007 0.0000 0.0002 -0.0011 0.0013 -476.9492 -577.4420 -142.0921 -0.0010 -0.0123 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 ZGHIDA 2020-02-17T00:00:00.000 0 acridine.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-555.368807 S2=3.774645 S2-1=0. S2A=3.750285 RMSD=6.547e-09 Dipole=0.0435653,-0.0741021,0.000497 Quadrupole=15.6318094,4.7441823,-20.3759917,9.7809997,0.1031593,-0.037896 PG=C01 [X(C13H9N1)] 0 1.701023824 1.6787226291 -0.0016374723 0 0.9650840369 0.4792798996 -0.0011277824 0 -0.4339715608 0.5317690268 -0.0061597393 0 -2.5643275726 -0.7206095891 -0.0102631685 0 -3.1988798645 -1.968598855 -0.0084516007 0 -4.6048240007 -2.0283143814 -0.0135163266 0 -5.3435668003 -0.8571595342 -0.0201032704 0 -4.70227249 0.4070111399 -0.0216750067 0 -3.3113713647 0.5283411153 -0.01698827 0 -2.5876946938 1.7572774273 -0.0176822463 0 -1.1619450321 1.7919343332 -0.0122073701 0 -0.3794840638 2.9482659687 -0.0125580622 0 1.0369880933 2.8937999846 -0.0072264108 0 2.7840404233 1.6385332721 0.0023738988 0 1.4602189253 -0.4851746705 0.0032800387 0 -2.596978582 -2.8702862488 -0.0034180458 0 -5.0964208301 -2.9941752388 -0.0122426657 0 -6.4274819538 -0.8958459552 -0.0240862056 0 -5.3017797702 1.3126168835 -0.0264632537 0 -3.1372271898 2.6920741368 -0.0224499586 0 -0.879206058 3.9125325066 -0.0172115034 0 1.5979386347 3.8220880992 -0.0076445095 0 -1.2325120678 -0.547990044 -0.0060980689