Gaussian 16 GINC-CADMIO ZGHIDA acridine.q2.m1 EM64L-G16RevB.01 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 23 23 46 46 255 (6D, 7F) 6-31G(d,p) 63 63 C1[X(C13H9N)] C1[X(C13H9N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 1 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.q2.m1.gjf-207511/Gau-21854.inp" -scrdir="/temporal/zghida/acridine.q2.m1.gjf-207511/" chk=acridine.q2.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.q2.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 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 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01686 0.01696 0.01743 0.01779 0.01804 0.01953 0.01963 0.01988 0.01992 0.02001 0.02100 0.02109 0.02110 0.02141 0.02141 0.02225 0.02229 0.02340 0.02342 0.11830 0.15850 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16058 0.21890 0.22000 0.22558 0.22606 0.23677 0.24466 0.24664 0.25000 0.25690 0.33561 0.33628 0.33630 0.33631 0.33640 0.33682 0.33682 0.33690 0.33850 0.33901 0.35728 0.38061 0.38639 0.39303 0.40196 0.41162 0.41462 0.43607 0.44866 0.45768 0.46695 0.49107 0.49745 0.49857 0.51347 -2.08530933e-07 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 2.67388 2.62713 2.05178 2.67822 2.05355 2.72835 2.54348 2.67822 2.72835 2.54348 2.67388 2.05355 2.62713 2.05178 2.69044 2.05224 2.65415 2.05481 2.67006 2.67006 2.05686 2.65415 2.69044 2.05481 2.05224 2.09599 2.08810 2.09909 2.09727 2.11866 2.06726 2.08900 2.04892 2.14526 2.08900 2.04892 2.14526 2.09727 2.06726 2.11866 2.09599 2.08810 2.09909 2.10652 2.09763 2.07903 2.10088 2.08362 2.09869 2.07671 2.05954 2.14693 2.08128 2.10095 2.10095 2.05954 2.07671 2.14693 2.10088 2.09869 2.08362 2.10653 2.09763 2.07903 2.07548 -0.00003 3.14158 3.14158 -0.00000 -0.00002 -3.14159 3.14156 -0.00001 0.00003 -3.14154 -3.14158 0.00004 3.14159 0.00001 -0.00003 3.14158 -3.14156 0.00006 0.00001 3.14158 3.14154 -0.00008 -0.00006 3.14154 -3.14159 0.00001 -3.14159 -0.00005 0.00001 -3.14158 -3.14155 0.00004 0.00001 -3.14156 -3.14158 0.00003 -0.00006 3.14154 3.14152 -0.00006 0.00008 -3.14152 -3.14152 0.00006 0.00002 3.14151 -3.14156 -0.00007 -0.00001 3.14156 -3.14150 0.00007 -0.00006 3.14154 3.14155 -0.00003 0.00006 -3.14155 -3.14154 0.00003 -0.00009 0.00006 0.00000 -0.00005 0.00001 0.00005 -0.00005 -0.00005 0.00005 -0.00005 -0.00009 0.00001 0.00006 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00008 -0.00008 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00006 0.00002 -0.00008 0.00002 0.00004 0.00006 -0.00008 0.00004 0.00006 -0.00004 0.00002 -0.00006 0.00002 0.00006 0.00001 0.00001 0.00001 -0.00008 -0.00008 0.00002 0.00001 0.00006 0.00001 0.00001 -0.00000 -0.00008 0.00009 0.00008 -0.00016 0.00008 -0.00003 0.00013 -0.00010 -0.00003 0.00013 -0.00010 0.00008 0.00008 -0.00016 -0.00000 -0.00008 0.00009 -0.00005 0.00010 -0.00005 0.00005 -0.00013 0.00008 -0.00005 0.00001 0.00003 0.00008 -0.00004 -0.00004 0.00001 -0.00005 0.00003 0.00005 0.00008 -0.00013 -0.00005 0.00010 -0.00005 0.00010 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00015 0.00019 -0.00000 -0.00008 0.00002 0.00011 -0.00017 -0.00008 0.00011 -0.00017 -0.00015 0.00002 0.00019 -0.00000 -0.00011 -0.00000 0.00000 0.00003 -0.00012 -0.00012 0.00001 0.00000 -0.00011 0.00003 -0.00000 0.00006 -0.00005 -0.00000 -0.00002 -0.00016 0.00018 0.00002 -0.00006 0.00003 0.00002 -0.00006 0.00003 -0.00002 0.00018 -0.00016 0.00006 -0.00006 -0.00000 -0.00005 0.00006 -0.00001 0.00002 0.00006 -0.00008 -0.00002 0.00006 -0.00004 -0.00012 0.00006 0.00006 0.00006 -0.00002 -0.00004 0.00002 -0.00008 0.00006 -0.00005 0.00006 -0.00001 -0.00007 0.00004 0.00001 -0.00000 -0.00003 -0.00000 -0.00004 0.00004 0.00000 -0.00002 -0.00007 0.00001 -0.00004 -0.00003 -0.00004 0.00003 0.00001 -0.00010 -0.00015 -0.00007 -0.00003 0.00005 0.00010 0.00012 0.00009 -0.00001 -0.00003 0.00003 0.00016 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00005 0.00001 0.00007 0.00003 -0.00010 -0.00008 -0.00007 -0.00004 -0.00009 0.00011 -0.00011 0.00009 0.00009 0.00011 -0.00011 -0.00009 0.00008 0.00006 0.00006 0.00004 -0.00006 -0.00002 -0.00003 0.00000 -0.00020 0.00013 0.00002 -0.00016 0.00004 0.00015 -0.00011 -0.00016 0.00015 -0.00011 -0.00020 0.00004 0.00013 0.00002 -0.00005 0.00001 0.00002 0.00004 -0.00020 -0.00020 0.00003 0.00002 -0.00005 0.00004 0.00001 0.00006 -0.00014 0.00008 0.00006 -0.00032 0.00026 -0.00001 0.00008 -0.00007 -0.00001 0.00008 -0.00007 0.00006 0.00026 -0.00032 0.00006 -0.00014 0.00008 -0.00010 0.00017 -0.00006 0.00007 -0.00006 -0.00000 -0.00007 0.00008 -0.00000 -0.00005 0.00002 0.00002 0.00008 -0.00007 -0.00000 0.00007 -0.00000 -0.00006 -0.00010 0.00017 -0.00006 0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00007 0.00000 -0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00008 -0.00013 -0.00004 -0.00001 0.00006 0.00009 0.00009 0.00008 -0.00001 -0.00003 0.00002 0.00013 -0.00001 0.00001 -0.00004 -0.00003 -0.00000 -0.00002 -0.00001 -0.00003 0.00005 0.00002 0.00007 0.00004 -0.00010 -0.00008 -0.00007 -0.00005 -0.00007 0.00010 -0.00008 0.00009 0.00007 0.00009 -0.00011 -0.00009 0.00007 0.00005 0.00005 0.00003 -0.00006 -0.00003 -0.00004 -0.00001 2.67369 2.62726 2.05180 2.67806 2.05359 2.72850 2.54337 2.67806 2.72850 2.54338 2.67369 2.05359 2.62726 2.05180 2.69038 2.05225 2.65416 2.05485 2.66986 2.66986 2.05690 2.65416 2.69039 2.05485 2.05225 2.09605 2.08797 2.09917 2.09733 2.11834 2.06752 2.08899 2.04900 2.14519 2.08899 2.04900 2.14519 2.09733 2.06752 2.11834 2.09605 2.08796 2.09917 2.10642 2.09779 2.07897 2.10094 2.08356 2.09868 2.07664 2.05962 2.14693 2.08124 2.10097 2.10097 2.05962 2.07664 2.14693 2.10094 2.09868 2.08356 2.10642 2.09779 2.07897 2.07552 0.00001 3.14159 3.14159 -0.00002 -0.00001 3.14157 -3.14159 -0.00001 0.00001 3.14158 -3.14157 0.00000 3.14158 -0.00002 0.00000 3.14159 3.14155 -0.00007 -0.00003 3.14157 -3.14158 0.00002 0.00003 -3.14157 3.14158 -0.00002 -3.14156 0.00007 0.00001 -3.14157 -3.14159 0.00001 0.00001 -3.14158 3.14159 -0.00000 -0.00001 3.14157 3.14159 -0.00003 -0.00002 3.14158 -3.14159 0.00001 -0.00005 -3.14157 3.14154 0.00002 0.00005 -3.14153 3.14158 -0.00001 0.00002 -3.14159 -3.14158 -0.00000 -0.00000 -3.14158 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000023 0.000499 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.042540e-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 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 1.415 1.3902 1.0858 1.4173 1.0867 1.4438 1.346 1.4173 1.4438 1.346 1.415 1.0867 1.3902 1.0858 1.4237 1.086 1.4045 1.0874 1.4129 1.4129 1.0884 1.4045 1.4237 1.0874 1.086 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 120.0915 119.6395 120.269 120.1646 121.3903 118.4452 119.6908 117.3947 122.9144 119.6908 117.3947 122.9145 120.1646 118.4452 121.3902 120.0916 119.6395 120.2689 120.695 120.1853 119.1198 120.3714 119.3827 120.2459 118.9867 118.0031 123.0102 119.2487 120.3757 120.3756 118.0031 118.9867 123.0103 120.3714 120.246 119.3826 120.695 120.1852 119.1198 118.9163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0015 179.9992 179.9993 0.0 -0.0009 180.0001 -180.0017 -0.0006 0.0016 180.0031 -179.9991 0.0024 179.9999 0.0007 -0.0017 179.9992 180.002 0.0035 0.0006 179.999 -180.0028 -0.0043 -0.0033 -180.0028 180.0002 0.0007 -179.9996 -0.003 0.0007 -179.9993 -179.9977 0.0023 0.0007 -179.9983 180.0007 0.0017 -0.0035 179.9973 179.9956 -0.0037 0.0047 180.0042 -179.996 0.0035 0.0012 -180.0047 180.0017 -0.0042 -0.0007 -180.0016 180.0051 0.0042 -0.0032 -180.0028 -180.0023 -0.0019 0.0033 -179.9977 -179.9971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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; 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2.1554630 0.4624367 0.3807499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 7 0.016835755 0.051082183 -0.000177071 -0.021739445 -0.052922760 0.000191020 -0.030603845 -0.024515083 -0.000236910 0.036317830 0.014824367 -0.000086601 0.056809567 -0.006697559 0.000390785 -0.052788810 0.010158282 -0.000100616 -0.020624403 -0.054519898 0.000046776 0.030957568 0.047486914 -0.000273260 -0.023530239 -0.008054091 0.000117897 -0.009567244 0.016270390 0.000019091 0.018369191 0.016651601 0.000071703 -0.056512904 -0.003932280 -0.000354272 0.057570680 -0.008456078 0.000474118 -0.009377043 -0.001918986 -0.000032822 -0.004667586 0.007011485 -0.000109876 -0.003837962 0.007486709 -0.000071035 0.006201158 0.007272679 -0.000053784 0.009092187 0.001514649 0.000071253 0.002338356 -0.008262216 0.000073037 0.004091628 -0.006901283 -0.000007710 0.006096964 -0.006073920 0.000063168 -0.005724378 -0.007237391 -0.000056040 -0.005707026 0.009732287 0.000041146 0.057570680 0.021208207 9 -554.873784761 PT2052.699S 2020-02-17T10:31:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 -0.048339 0.006937 0.258442 0.258403 0.006974 -0.048345 -0.041418 -0.044283 0.103734 -0.027177 0.103686 -0.044238 -0.041437 0.230052 0.233445 0.233445 0.230049 0.229680 0.215214 0.215757 0.215218 0.229682 -0.475478 2.00000 -14.69780 -10.57877 -10.56554 -10.56554 -10.55691 -10.55691 -10.55115 -10.55115 -10.54549 -10.54548 -10.53535 -10.53535 -10.52994 -10.52994 -1.29379 -1.19393 -1.18378 -1.13944 -1.09528 -1.08278 -1.05468 -0.99873 -0.96188 -0.94201 -0.92634 -0.87987 -0.86814 -0.83493 -0.80243 -0.79235 -0.78453 -0.77000 -0.75731 -0.75517 -0.75079 -0.74571 -0.69897 -0.69391 -0.69198 -0.68419 -0.67132 -0.65961 -0.63180 -0.59776 -0.58229 -0.57703 -0.50237 -0.41552 -0.33981 -0.33223 -0.30512 -0.26804 -0.18780 -0.18231 -0.18055 -0.17500 -0.13335 -0.12882 -0.12751 -0.12136 -0.10991 -0.10242 -0.09238 -0.08327 -0.06633 -0.04931 -0.03757 -0.02192 -0.00178 -0.00098 0.00757 0.02415 0.02578 0.10376 0.12423 0.15133 0.16476 0.17660 0.18017 0.20145 0.20647 0.21350 0.21918 0.23313 0.23547 0.23574 0.25845 0.26322 0.27745 0.28366 0.28843 0.29306 0.29635 0.29936 0.30230 0.31072 0.31160 0.31355 0.33825 0.33987 0.37323 0.40412 0.41079 0.45325 0.47562 0.49210 0.50417 0.50900 0.52110 0.52167 0.53311 0.53770 0.54244 0.57321 0.58509 0.58933 0.58957 0.60579 0.60914 0.63147 0.66108 0.66179 0.70960 0.71018 0.72859 0.74796 0.74829 0.79133 0.82240 0.82595 0.87567 0.88674 0.88771 0.89068 0.92112 0.92941 0.98002 0.98258 1.01123 1.01483 1.01711 1.02439 1.06389 1.07288 1.07587 1.07906 1.08484 1.13325 1.13566 1.16223 1.18507 1.25323 1.29601 1.34632 1.39060 1.41118 1.45539 1.46327 1.46471 1.48095 1.48211 1.51818 1.52660 1.56018 1.56111 1.56218 1.56602 1.57389 1.59449 1.60946 1.61199 1.61291 1.61688 1.66087 1.66733 1.67304 1.69869 1.74521 1.75117 1.76612 1.78370 1.87873 1.89584 1.90105 1.91640 1.92893 1.93176 1.95282 1.97910 2.00396 2.03073 2.03599 2.07805 2.07830 2.08121 2.10561 2.10864 2.12066 2.13022 2.13891 2.14641 2.15017 2.19420 2.21810 2.22412 2.23449 2.25194 2.25660 2.25734 2.28402 2.30392 2.32320 2.33128 2.34433 2.36645 2.40603 2.41046 2.41926 2.43172 2.44259 2.48330 2.52220 2.60607 2.61186 2.71796 2.74213 2.75742 2.83275 2.85266 2.87782 2.93295 2.93459 2.98845 2.98877 3.00630 3.06022 3.13689 3.14850 3.27620 3.49175 3.52203 3.73606 3.77060 3.79006 3.80243 3.80992 3.82778 3.90410 4.05233 4.07097 4.07988 4.17139 4.19603 4.42431 4.57320 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 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 -0.042326 -0.005021 0.258874 0.258874 -0.005021 -0.042326 -0.034978 -0.061497 0.120773 -0.012914 0.120774 -0.061498 -0.034978 0.226126 0.232089 0.232089 0.226126 0.226468 0.217091 0.218033 0.217091 0.226468 -0.480315 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.2015 -0.0000 2.2015 23.3387 -43.9048 -76.6442 0.0000 -0.0001 -0.0001 55.7422 -11.5014 -44.2408 0.0000 -0.0001 -0.0001 0.0000 14.3303 -0.0000 0.0000 -4.6870 0.0031 0.0000 -1.0364 -0.0014 0.0010 -1241.9192 -508.4697 -74.3830 0.0001 -0.0048 0.0000 -0.0016 -0.0001 -0.0001 -348.9858 -510.6546 -129.8316 0.0004 -0.0001 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) 0 1-A -554.8737848 4.083E-9 4.433E-5 28.6023493,4.2889073,-32.8912566,21.8419094,0.1608663,-0.0291459 C01 [X(C13H9N1)] -0.438944 0.7466802 -0.0038076 -0.000032662 -0.000127308 -0.000001098 -0.000051441 0.000066714 0.000001248 0.000071838 -0.000082252 0.000005615 0.000037183 -0.000102867 0.000009799 -0.000033289 0.000077164 -0.000004258 0.000126891 -0.000033356 0.000000739 -0.000041971 0.000060057 -0.000000045 -0.000005304 -0.000053928 0.000002069 0.000045027 0.000122184 -0.000001910 0.000030479 -0.000051417 -0.000011019 -0.000128525 0.000019718 -0.000001110 0.000049974 -0.000021297 0.000002004 -0.000031940 0.000065815 -0.000002370 0.000003364 -0.000012048 0.000000611 0.000038339 0.000008206 0.000000308 -0.000025815 -0.000029484 0.000001516 0.000009040 -0.000008856 0.000000307 -0.000000834 0.000012164 -0.000001883 -0.000005792 0.000009514 0.000001653 -0.000003959 0.000006438 0.000004170 -0.000005618 0.000009614 0.000001220 -0.000010293 0.000006686 -0.000000230 -0.000034690 0.000058538 -0.000007336 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:1.66,1.6594,-.0017;.9149,.4565,-.0009;-.5018,.4964,-.0062;-2.5004,-.6785,-.0101;-3.1546,-1.9358,-.0088;-4.568,-2.0019,-.0137;-5.3204,-.833,-.0199;-4.6844,.4408,-.0214;-3.283,.5347,-.0165;-2.5943,1.7684,-.0175;-1.1813,1.7703,-.0124;-.4177,2.949,-.0131;1.0046,2.8853,-.0076;2.745,1.6188,.0024;1.4054,-.5132,.0037;-2.5458,-2.836,-.0039;-5.0602,-2.9697,-.0126;-6.4053,-.8819,-.0237;-5.2937,1.3414,-.0263;-3.1458,2.7067,-.0224;-.9083,3.9194,-.0177;1.575,3.8095,-.0082;-1.1545,-.6807,-.0051; Gaussian 16 GINC-CADMIO ZGHIDA acridine.q2.m1 EM64L-G16RevB.01 63 C1[X(C13H9N)] 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 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:1.66,1.6594,-.0017;.9149,.4565,-.0009;-.5018,.4964,-.0062;-2.5004,-.6785,-.0101;-3.1546,-1.9358,-.0088;-4.568,-2.0019,-.0137;-5.3204,-.833,-.0199;-4.6844,.4408,-.0214;-3.283,.5347,-.0165;-2.5943,1.7684,-.0175;-1.1813,1.7703,-.0124;-.4177,2.949,-.0131;1.0046,2.8853,-.0076;2.745,1.6188,.0024;1.4054,-.5132,.0037;-2.5458,-2.836,-.0039;-5.0602,-2.9697,-.0126;-6.4053,-.8819,-.0237;-5.2937,1.3414,-.0263;-3.1458,2.7067,-.0224;-.9083,3.9194,-.0177;1.575,3.8095,-.0082;-1.1545,-.6807,-.0051; acridine.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 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 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 1.415 1.3902 1.0858 1.4173 1.0867 1.4438 1.346 1.4173 1.4438 1.346 1.415 1.0867 1.3902 1.0858 1.4237 1.086 1.4045 1.0874 1.4129 1.4129 1.0884 1.4045 1.4237 1.0874 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 120.0915 119.6395 120.269 120.1646 121.3903 118.4452 119.6908 117.3947 122.9144 119.6908 117.3947 122.9145 120.1646 118.4452 121.3902 120.0916 119.6395 120.2689 120.695 120.1853 119.1198 120.3714 119.3827 120.2459 118.9867 118.0031 123.0102 119.2487 120.3757 120.3756 118.0031 118.9867 123.0103 120.3714 120.246 119.3826 120.695 120.1852 119.1198 118.9163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0015 179.9992 179.9993 0.0 -0.0009 -179.9999 179.9983 -0.0006 0.0016 -179.9969 -179.9991 0.0024 179.9999 0.0007 -0.0017 179.9992 -179.998 0.0035 0.0006 179.999 179.9972 -0.0043 -0.0033 179.9972 -179.9998 0.0007 -179.9996 -0.003 0.0007 -179.9993 -179.9977 0.0023 0.0007 -179.9983 -179.9993 0.0017 -0.0035 179.9973 179.9956 -0.0037 0.0047 -179.9958 -179.996 0.0035 0.0012 179.9953 -179.9983 -0.0042 -0.0007 179.9984 -179.9949 0.0042 -0.0032 179.9972 179.9977 -0.0019 0.0033 -179.9977 -179.9971 0.0019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01139 0.01199 0.01236 0.01240 0.01397 0.01415 0.01632 0.01687 0.02140 0.02369 0.02395 0.02513 0.02533 0.02639 0.02643 0.02705 0.02818 0.02932 0.02947 0.03343 0.09890 0.11213 0.11302 0.11641 0.11908 0.12506 0.12531 0.12644 0.12797 0.15829 0.17669 0.17927 0.18538 0.19195 0.19730 0.20077 0.20439 0.22279 0.24001 0.26132 0.30590 0.31349 0.35183 0.35726 0.35914 0.36125 0.36138 0.36374 0.36401 0.36511 0.36532 0.36558 0.36634 0.36868 0.37312 0.38216 0.41852 0.43424 0.44708 0.47382 0.47572 0.49204 0.53240 Angle between quadratic step and forces= 36.05 degrees. 1 2 0.00013348 0.00000002 0.00000002 0.00000000 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 2.67388 2.62713 2.05178 2.67822 2.05355 2.72835 2.54348 2.67822 2.72835 2.54348 2.67388 2.05355 2.62713 2.05178 2.69044 2.05224 2.65415 2.05481 2.67006 2.67006 2.05686 2.65415 2.69044 2.05481 2.05224 2.09599 2.08810 2.09909 2.09727 2.11866 2.06726 2.08900 2.04892 2.14526 2.08900 2.04892 2.14526 2.09727 2.06726 2.11866 2.09599 2.08810 2.09909 2.10652 2.09763 2.07903 2.10088 2.08362 2.09869 2.07671 2.05954 2.14693 2.08128 2.10095 2.10095 2.05954 2.07671 2.14693 2.10088 2.09869 2.08362 2.10653 2.09763 2.07903 2.07548 -0.00003 3.14158 3.14158 -0.00000 -0.00002 -3.14159 3.14156 -0.00001 0.00003 -3.14154 -3.14158 0.00004 3.14159 0.00001 -0.00003 3.14158 -3.14156 0.00006 0.00001 3.14158 3.14154 -0.00008 -0.00006 3.14154 -3.14159 0.00001 -3.14159 -0.00005 0.00001 -3.14158 -3.14155 0.00004 0.00001 -3.14156 -3.14158 0.00003 -0.00006 3.14154 3.14152 -0.00006 0.00008 -3.14152 -3.14152 0.00006 0.00002 3.14151 -3.14156 -0.00007 -0.00001 3.14156 -3.14150 0.00007 -0.00006 3.14154 3.14155 -0.00003 0.00006 -3.14155 -3.14154 0.00003 -0.00009 0.00006 0.00000 -0.00005 0.00001 0.00005 -0.00005 -0.00005 0.00005 -0.00005 -0.00009 0.00001 0.00006 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00008 -0.00008 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00013 0.00001 -0.00015 0.00003 0.00016 -0.00011 -0.00014 0.00016 -0.00011 -0.00020 0.00003 0.00013 0.00001 -0.00007 -0.00000 0.00003 0.00004 -0.00019 -0.00019 0.00002 0.00004 -0.00008 0.00004 -0.00000 0.00007 -0.00011 0.00004 0.00008 -0.00037 0.00029 -0.00004 0.00011 -0.00007 -0.00004 0.00011 -0.00007 0.00008 0.00029 -0.00037 0.00007 -0.00011 0.00004 -0.00013 0.00015 -0.00002 0.00010 -0.00003 -0.00007 -0.00008 0.00007 0.00000 -0.00004 0.00002 0.00002 0.00007 -0.00007 0.00000 0.00010 -0.00007 -0.00003 -0.00013 0.00015 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00003 0.00001 -0.00003 -0.00005 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00006 -0.00001 0.00002 0.00005 0.00008 0.00006 0.00005 -0.00000 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 0.00005 0.00008 0.00006 -0.00008 -0.00007 -0.00007 -0.00006 -0.00002 0.00008 -0.00003 0.00007 0.00001 0.00003 -0.00009 -0.00007 0.00006 0.00005 0.00004 0.00003 -0.00006 -0.00004 -0.00005 -0.00003 -0.00020 0.00013 0.00001 -0.00015 0.00003 0.00016 -0.00011 -0.00014 0.00016 -0.00011 -0.00020 0.00003 0.00013 0.00001 -0.00007 -0.00000 0.00003 0.00004 -0.00019 -0.00019 0.00002 0.00004 -0.00008 0.00004 -0.00000 0.00007 -0.00011 0.00004 0.00008 -0.00037 0.00029 -0.00004 0.00011 -0.00007 -0.00004 0.00011 -0.00007 0.00008 0.00029 -0.00037 0.00007 -0.00011 0.00004 -0.00013 0.00015 -0.00002 0.00010 -0.00003 -0.00007 -0.00008 0.00007 0.00000 -0.00004 0.00002 0.00002 0.00007 -0.00007 0.00000 0.00010 -0.00007 -0.00003 -0.00013 0.00015 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00003 0.00001 -0.00003 -0.00005 -0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00006 -0.00001 0.00002 0.00005 0.00008 0.00006 0.00005 -0.00000 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 0.00005 0.00008 0.00006 -0.00008 -0.00007 -0.00007 -0.00006 -0.00002 0.00008 -0.00003 0.00007 0.00001 0.00003 -0.00009 -0.00007 0.00006 0.00005 0.00004 0.00003 -0.00006 -0.00004 -0.00005 -0.00003 2.67368 2.62726 2.05179 2.67808 2.05358 2.72851 2.54337 2.67808 2.72851 2.54337 2.67368 2.05358 2.62726 2.05179 2.69036 2.05224 2.65418 2.05485 2.66987 2.66987 2.05689 2.65418 2.69036 2.05485 2.05224 2.09606 2.08799 2.09913 2.09735 2.11829 2.06755 2.08896 2.04904 2.14519 2.08896 2.04904 2.14519 2.09735 2.06755 2.11829 2.09606 2.08799 2.09913 2.10639 2.09778 2.07901 2.10098 2.08359 2.09862 2.07663 2.05961 2.14694 2.08124 2.10097 2.10097 2.05961 2.07663 2.14694 2.10098 2.09862 2.08359 2.10639 2.09778 2.07901 2.07553 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 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| 0.000086 0.000023 0.000624 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.089298e-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 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 1.415 1.3902 1.0858 1.4173 1.0867 1.4438 1.346 1.4173 1.4438 1.346 1.415 1.0867 1.3902 1.0858 1.4237 1.086 1.4045 1.0874 1.4129 1.4129 1.0884 1.4045 1.4237 1.0874 1.086 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 120.0915 119.6395 120.269 120.1646 121.3903 118.4452 119.6908 117.3947 122.9144 119.6908 117.3947 122.9145 120.1646 118.4452 121.3902 120.0916 119.6395 120.2689 120.695 120.1853 119.1198 120.3714 119.3827 120.2459 118.9867 118.0031 123.0102 119.2487 120.3757 120.3756 118.0031 118.9867 123.0103 120.3714 120.246 119.3826 120.695 120.1852 119.1198 118.9163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0015 179.9992 179.9993 0.0 -0.0009 -179.9999 179.9983 -0.0006 0.0016 180.0031 180.0009 0.0024 -180.0001 0.0007 -0.0017 -180.0008 180.002 0.0035 0.0006 -180.001 179.9972 -0.0043 -0.0033 179.9972 180.0002 0.0007 -179.9996 -0.003 0.0007 180.0007 180.0023 0.0023 0.0007 180.0017 -179.9993 0.0017 -0.0035 179.9973 179.9956 -0.0037 0.0047 -179.9958 -179.996 0.0035 0.0012 -180.0047 180.0017 -0.0042 -0.0007 -180.0016 180.0051 0.0042 -0.0032 179.9972 179.9977 -0.0019 0.0033 -179.9977 -179.9971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 770.1636472801 23 23 23 1.00e+00 60 F 0.000000 1.414957 0.000000 2.454799 1.417254 0.000000 4.772365 3.599009 2.318424 0.000000 6.008806 4.720559 3.599009 1.417254 0.000000 7.224492 6.008806 4.772365 2.454798 1.414957 0.000000 7.412082 6.367276 4.998659 2.824227 2.430503 1.390216 0.000000 6.460416 5.599317 4.182972 2.454088 2.826413 2.445482 1.423717 0.000000 5.069400 4.198656 2.781499 1.443782 2.473897 2.843550 2.453909 1.404514 0.000000 4.255721 3.746387 2.448777 2.448776 3.746386 4.255719 3.768194 2.476146 1.412936 0.000000 2.843552 2.473898 1.443783 2.781498 4.198655 5.069399 4.889687 3.746865 2.437961 1.412936 0.000000 2.445483 2.826414 2.454088 4.182971 5.599315 6.460414 6.191970 4.949355 3.746864 2.476147 1.404513 0.000000 1.390216 2.430502 2.824227 4.998658 6.367274 7.412081 7.337022 6.191971 4.889687 3.768195 2.453909 1.423718 0.000000 1.085753 2.168060 3.435384 5.726530 6.887742 8.160286 8.429918 7.522268 6.124787 5.341415 3.929304 3.431102 2.152499 0.000000 2.187415 1.086691 2.157933 3.909340 4.776726 6.156097 6.733442 6.164065 4.804117 4.604690 3.450418 3.912903 3.422092 2.517976 0.000000 6.156097 4.776726 3.909340 2.157933 1.086691 2.187415 3.422093 3.912903 3.450418 4.604689 4.804117 6.164064 6.733441 6.916564 4.583401 0.000000 8.160286 6.887742 5.726530 3.435384 2.168061 1.085753 2.152498 3.431101 3.929303 5.341414 6.124786 7.522267 8.429917 9.054118 6.916565 2.517977 0.000000 8.456281 7.441591 6.062314 3.910192 3.417346 2.151818 1.086001 2.170531 3.428670 4.642056 5.858703 7.108321 8.312609 9.485963 7.819440 4.326004 2.483539 0.000000 6.961047 6.271364 4.865859 3.447100 3.913565 3.421166 2.174496 1.087358 2.166461 2.733031 4.134698 5.134225 6.484803 8.043565 6.951094 5.000143 4.317363 2.485708 0.000000 4.918743 4.642578 3.446276 3.446276 4.642578 4.918743 4.154312 2.738918 2.176336 1.088445 2.176335 2.738916 4.154310 5.990543 5.575139 5.575139 5.990543 4.847961 2.545097 0.000000 3.421166 3.913566 3.447100 4.865859 6.271364 6.961047 6.484805 5.134226 4.134700 2.733032 2.166461 1.087358 2.174495 4.317363 5.000143 6.951094 8.043565 7.298699 5.087112 2.545097 0.000000 2.151818 3.417345 3.910192 6.062313 7.441590 8.456280 8.312609 7.108321 5.858703 4.642057 3.428670 2.170531 1.086001 2.483540 4.326004 7.819439 9.485962 9.257170 7.298698 4.847959 2.485707 0.000000 3.660260 2.361270 1.345952 1.345952 2.361270 3.660260 4.168735 3.703776 2.451118 2.840990 2.451117 3.703775 4.168734 4.527063 2.565366 2.565367 4.527064 5.254704 4.606739 3.929435 4.606739 5.254703 0.000000 C13H9N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:3.6122,-.7725,0;2.3603,-1.4318,0;1.1592,-.6795,0;-1.1592,-.6795,0;-2.3603,-1.4318,0;-3.6122,-.7725,0;-3.6685,.6166,0;-2.4747,1.3923,0;-1.219,.7631,0;0,1.4776,0;1.219,.7631,0;2.4747,1.3923,0;3.6685,.6166,0;4.5271,-1.3573,0;2.2917,-2.5164,-.0001;-2.2917,-2.5164,0;-4.5271,-1.3573,.0001;-4.6286,1.1242,.0001;-2.5436,2.4774,-.0001;0,2.566,-.0001;2.5436,2.4774,0;4.6286,1.1242,.0001;0,-1.3634,0; 2.1554630 0.4624367 0.3807499 1 -554.873784761 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 ints in memory in canonical form, NReq=541378064. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.34D-14 1.39D-09 XBig12= 2.63D+03 4.24D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.34D-14 1.39D-09 XBig12= 4.68D+02 4.83D+00. 69 vectors produced by pass 2 Test12= 1.34D-14 1.39D-09 XBig12= 5.43D+00 4.21D-01. 69 vectors produced by pass 3 Test12= 1.34D-14 1.39D-09 XBig12= 1.56D-02 1.91D-02. 69 vectors produced by pass 4 Test12= 1.34D-14 1.39D-09 XBig12= 2.11D-05 6.29D-04. 60 vectors produced by pass 5 Test12= 1.34D-14 1.39D-09 XBig12= 1.71D-08 1.66D-05. 13 vectors produced by pass 6 Test12= 1.34D-14 1.39D-09 XBig12= 1.25D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 1.34D-14 1.39D-09 XBig12= 9.42D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 174.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3308.300S 2020-02-17T10:38:24.000 -14.69780 -10.57877 -10.56554 -10.56554 -10.55691 -10.55691 -10.55115 -10.55115 -10.54549 -10.54548 -10.53535 -10.53535 -10.52994 -10.52994 -1.29379 -1.19393 -1.18378 -1.13944 -1.09528 -1.08278 -1.05468 -0.99873 -0.96188 -0.94201 -0.92634 -0.87987 -0.86814 -0.83493 -0.80243 -0.79235 -0.78453 -0.77000 -0.75731 -0.75517 -0.75079 -0.74571 -0.69897 -0.69391 -0.69198 -0.68419 -0.67132 -0.65961 -0.63180 -0.59776 -0.58229 -0.57703 -0.50237 -0.41552 -0.33981 -0.33223 -0.30512 -0.26804 -0.18780 -0.18231 -0.18055 -0.17500 -0.13335 -0.12882 -0.12751 -0.12136 -0.10991 -0.10242 -0.09238 -0.08327 -0.06633 -0.04931 -0.03757 -0.02192 -0.00178 -0.00098 0.00757 0.02415 0.02578 0.10376 0.12423 0.15133 0.16476 0.17660 0.18017 0.20145 0.20647 0.21350 0.21918 0.23313 0.23547 0.23574 0.25845 0.26322 0.27745 0.28366 0.28843 0.29306 0.29635 0.29936 0.30230 0.31072 0.31160 0.31355 0.33825 0.33987 0.37323 0.40412 0.41079 0.45325 0.47562 0.49210 0.50417 0.50900 0.52110 0.52167 0.53311 0.53770 0.54244 0.57321 0.58509 0.58933 0.58957 0.60579 0.60914 0.63147 0.66108 0.66179 0.70960 0.71018 0.72859 0.74796 0.74829 0.79133 0.82240 0.82595 0.87567 0.88674 0.88771 0.89068 0.92112 0.92941 0.98002 0.98258 1.01123 1.01483 1.01711 1.02439 1.06389 1.07288 1.07587 1.07906 1.08484 1.13325 1.13566 1.16223 1.18507 1.25323 1.29601 1.34632 1.39060 1.41118 1.45539 1.46327 1.46471 1.48095 1.48211 1.51818 1.52660 1.56018 1.56111 1.56218 1.56602 1.57389 1.59449 1.60946 1.61199 1.61291 1.61688 1.66087 1.66733 1.67304 1.69869 1.74521 1.75117 1.76612 1.78370 1.87873 1.89584 1.90105 1.91640 1.92893 1.93176 1.95282 1.97910 2.00396 2.03073 2.03599 2.07805 2.07830 2.08121 2.10561 2.10864 2.12066 2.13022 2.13891 2.14641 2.15017 2.19420 2.21810 2.22412 2.23449 2.25194 2.25660 2.25734 2.28402 2.30392 2.32320 2.33128 2.34433 2.36645 2.40603 2.41046 2.41926 2.43172 2.44259 2.48330 2.52220 2.60607 2.61186 2.71796 2.74213 2.75742 2.83275 2.85266 2.87782 2.93295 2.93459 2.98845 2.98877 3.00630 3.06022 3.13689 3.14850 3.27620 3.49175 3.52203 3.73606 3.77060 3.79006 3.80243 3.80992 3.82778 3.90410 4.05233 4.07097 4.07988 4.17139 4.19603 4.42431 4.57320 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 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 -0.042326 -0.005020 0.258874 0.258874 -0.005021 -0.042326 -0.034979 -0.061498 0.120773 -0.012915 0.120773 -0.061498 -0.034979 0.226126 0.232089 0.232089 0.226126 0.226468 0.217091 0.218033 0.217091 0.226468 -0.480314 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 23 C C C C C C C C C C C C C N 0.183800 0.227069 0.258874 0.258874 0.227068 0.183801 0.191489 0.155593 0.120773 0.205118 0.120773 0.155593 0.191489 -0.480314 2.00000 339.998 0.000 140.560 -0.000 -0.000 43.283 1033.252 0.001 294.755 0.000 0.000 70.860 -0.0009 0.0003 0.0008 0.6547 3.0611 3.1366 84.0139 117.4283 206.0076 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 58 59 60 61 62 63 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2.5198 3.2241 2.0717 2.2367 7.5955 1.8997 9.6781 1.8769 1.9095 5.4998 3.3753 3.1651 3.7612 5.4682 5.9961 1.0947 1.0935 1.0934 1.0927 1.0925 1.0940 1.0940 1.0988 1.0986 0.0213 0.0307 0.1194 0.1555 0.1574 0.2211 0.5290 0.6412 0.3331 0.3133 0.3389 0.7301 0.4242 1.4710 1.6448 1.6697 1.0425 2.0796 0.6163 0.4270 0.7720 1.7895 0.7101 2.9046 3.1074 0.7647 0.8622 0.8997 0.9261 1.3892 1.5541 0.9308 0.9310 1.3585 1.2547 1.7771 1.0132 0.9466 1.5294 2.4680 3.2703 2.1324 2.4514 8.7902 2.2792 11.7625 2.3419 2.4296 7.2121 4.6321 4.4326 5.5999 8.2788 9.2048 6.5884 6.6182 6.6188 6.6678 6.6673 6.6937 6.6947 6.7540 6.7540 5.5393 0.0000 0.0000 0.4467 2.9875 8.0619 8.1271 0.0896 0.0000 0.0000 10.4268 5.6906 0.2882 21.4938 2.3840 0.1797 0.0000 2.1134 30.8962 0.0000 63.3309 63.9385 10.1701 8.6551 7.1966 0.0000 4.0432 0.0000 4.1362 49.6260 0.0388 0.0000 0.3818 15.6645 22.5642 0.0101 13.0783 0.1209 356.8800 13.3628 9.3775 0.0035 273.5302 93.7076 6.1761 0.0420 49.5265 140.7575 201.9059 11.1211 0.0691 149.6593 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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) 0 1-A -554.8737848 3.893E-9 4.434E-5 0.1812103 0.1909273 28.6023477,4.2889108,-32.8912585,21.8419053,0.1608662,-0.0291456 C01 [X(C13H9N1)] -0.4389361 0.7466738 -0.0038074 0.5461095 0.0395135 0.0018281 0.5780703 -0.1757741 0.002656 0.0002597 0.0006922 0.0151335 0.2387285 0.4102494 -0.0007155 -0.5156726 0.3495016 -0.002582 0.0019847 0.0008059 0.1069506 -0.9458772 -0.6958601 -0.0018732 -0.860647 -0.4645798 -0.0014299 -0.0013698 -0.000821 0.1229417 -1.2398379 -0.6970245 -0.0029449 -0.5322387 -0.1706102 -0.001085 -0.0034019 -0.0016776 0.1229365 0.278492 -0.5378116 0.0022035 0.3881105 0.3097278 0.0008261 -0.0005195 -0.0025453 0.1069508 0.2574175 0.7387598 -0.00128 0.2002008 0.112932 0.0004357 0.0003059 0.002395 0.0151293 0.5106219 0.077093 0.0014856 0.8220248 0.1039816 0.0028348 -0.0007666 0.0000822 0.0417369 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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:1.66,1.6594,-.0017;.9149,.4565,-.0009;-.5018,.4964,-.0062;-2.5004,-.6785,-.0101;-3.1546,-1.9358,-.0088;-4.568,-2.0019,-.0137;-5.3204,-.833,-.0199;-4.6844,.4408,-.0214;-3.283,.5347,-.0165;-2.5943,1.7684,-.0175;-1.1813,1.7703,-.0124;-.4177,2.949,-.0131;1.0046,2.8853,-.0076;2.745,1.6188,.0024;1.4054,-.5132,.0037;-2.5458,-2.836,-.0039;-5.0602,-2.9697,-.0126;-6.4053,-.8819,-.0237;-5.2937,1.3414,-.0263;-3.1458,2.7067,-.0224;-.9083,3.9194,-.0177;1.575,3.8095,-.0082;-1.1545,-.6807,-.0051; Gaussian 16 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 63 C1[X(C13H9N)] 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 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:1.66,1.6594,-.0017;.9149,.4565,-.0009;-.5018,.4964,-.0062;-2.5004,-.6785,-.0101;-3.1546,-1.9358,-.0088;-4.568,-2.0019,-.0137;-5.3204,-.833,-.0199;-4.6844,.4408,-.0214;-3.283,.5347,-.0165;-2.5943,1.7684,-.0175;-1.1813,1.7703,-.0124;-.4177,2.949,-.0131;1.0046,2.8853,-.0076;2.745,1.6188,.0024;1.4054,-.5132,.0037;-2.5458,-2.836,-.0039;-5.0602,-2.9697,-.0126;-6.4053,-.8819,-.0237;-5.2937,1.3414,-.0263;-3.1458,2.7067,-.0224;-.9083,3.9194,-.0177;1.575,3.8095,-.0082;-1.1545,-.6807,-.0051; chk=acridine.q2.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.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 801 A 708 A 708 1001 801 46 46 770.1636472801 23 23 23 1.00e+00 60 F 0.000000 1.414957 0.000000 2.454799 1.417254 0.000000 4.772365 3.599009 2.318424 0.000000 6.008806 4.720559 3.599009 1.417254 0.000000 7.224492 6.008806 4.772365 2.454798 1.414957 0.000000 7.412082 6.367276 4.998659 2.824227 2.430503 1.390216 0.000000 6.460416 5.599317 4.182972 2.454088 2.826413 2.445482 1.423717 0.000000 5.069400 4.198656 2.781499 1.443782 2.473897 2.843550 2.453909 1.404514 0.000000 4.255721 3.746387 2.448777 2.448776 3.746386 4.255719 3.768194 2.476146 1.412936 0.000000 2.843552 2.473898 1.443783 2.781498 4.198655 5.069399 4.889687 3.746865 2.437961 1.412936 0.000000 2.445483 2.826414 2.454088 4.182971 5.599315 6.460414 6.191970 4.949355 3.746864 2.476147 1.404513 0.000000 1.390216 2.430502 2.824227 4.998658 6.367274 7.412081 7.337022 6.191971 4.889687 3.768195 2.453909 1.423718 0.000000 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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:3.6122,-.7725,0;2.3603,-1.4318,0;1.1592,-.6795,0;-1.1592,-.6795,0;-2.3603,-1.4318,0;-3.6122,-.7725,0;-3.6685,.6166,0;-2.4747,1.3923,0;-1.219,.7631,0;0,1.4776,0;1.219,.7631,0;2.4747,1.3923,0;3.6685,.6166,0;4.5271,-1.3573,0;2.2917,-2.5164,-.0001;-2.2917,-2.5164,0;-4.5271,-1.3573,.0001;-4.6286,1.1242,.0001;-2.5436,2.4774,-.0001;0,2.566,-.0001;2.5436,2.4774,0;4.6286,1.1242,.0001;0,-1.3634,0; 2.1554630 0.4624367 0.3807499 13 -555.019751987 PT9434.200S 2020-02-17T10:58:03.000 -14.67627 -10.56221 -10.54934 -10.54933 -10.54063 -10.54063 -10.53497 -10.53497 -10.52939 -10.52937 -10.51916 -10.51916 -10.51365 -10.51365 -1.29358 -1.19475 -1.18443 -1.14024 -1.09614 -1.08371 -1.05559 -0.99999 -0.96358 -0.94351 -0.92777 -0.88166 -0.87079 -0.83751 -0.80439 -0.79515 -0.78716 -0.77173 -0.75939 -0.75837 -0.75340 -0.74768 -0.70171 -0.69754 -0.69481 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4.14597 4.15443 4.16272 4.16428 4.17752 4.18513 4.21599 4.21897 4.23619 4.24117 4.26302 4.26582 4.28853 4.30222 4.30989 4.31072 4.36663 4.37678 4.37944 4.39358 4.39382 4.46566 4.47413 4.47836 4.50732 4.52217 4.54337 4.55068 4.63929 4.64512 4.66596 4.66682 4.67540 4.70977 4.77684 4.80545 4.86061 4.86890 4.94855 4.97026 4.98118 5.16688 5.21614 5.30873 5.37475 5.38777 5.39241 5.45517 5.49485 5.50090 5.51603 5.61987 5.66147 5.71158 5.73624 5.98715 6.02790 6.17455 6.25775 6.54348 6.77061 6.78325 6.83735 6.83789 6.87573 6.87653 6.88672 6.88714 6.90372 6.91176 6.91779 6.94647 7.02302 7.03562 7.04992 7.05259 7.12249 7.13199 7.13504 7.14510 7.16037 7.16229 7.17220 7.17272 7.18957 7.19597 7.20527 7.21690 7.26651 7.26906 7.27067 7.28704 7.30344 7.31701 7.32663 7.33376 7.45794 7.51158 7.51420 7.53238 7.57099 7.58501 7.58778 7.62545 7.63017 7.65261 7.68717 7.70009 7.74493 7.77424 7.78765 7.84340 7.86750 7.91794 7.93049 7.94629 7.94910 8.00735 8.04412 8.08650 8.09118 8.09295 8.10619 8.10836 8.11069 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Mulliken charges: 1 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 -0.019408 0.455745 -0.324381 -0.324383 0.455746 -0.019408 -0.211800 0.212506 0.570004 0.697095 0.570003 0.212507 -0.211799 0.103903 0.109869 0.109869 0.103903 0.104421 0.081076 0.067205 0.081076 0.104421 -0.928171 2.00000 0.0000 2.1949 -0.0000 2.1949 23.7962 -44.3529 -77.3655 0.0000 -0.0001 -0.0001 56.4369 -11.7122 -44.7247 0.0000 -0.0001 -0.0001 0.0001 14.6609 -0.0001 0.0000 -4.8114 0.0033 0.0000 -0.9626 -0.0014 0.0010 -1240.5542 -515.0605 -79.6403 0.0001 -0.0047 0.0000 -0.0017 -0.0001 -0.0001 -350.6858 -515.7517 -132.0994 0.0003 -0.0001 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)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CADMIO ZGHIDA 2020-02-17T00:00:00.000 0 acridine.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-555.019752 RMSD=3.079e-09 Dipole=-0.4376257,0.7444392,-0.0037961 Quadrupole=28.9459583,4.3050945,-33.2510528,22.1360466,0.1625881,-0.0291756 PG=C01 [X(C13H9N1)] 0 1.66004171 1.659358563 -0.0016712136 0 0.9148811631 0.4565122338 -0.0009175729 0 -0.5018015496 0.4964099032 -0.0062029484 0 -2.5004437558 -0.6785380552 -0.0100796317 0 -3.1545689042 -1.9358076213 -0.0087573412 0 -4.5679722336 -2.0019231847 -0.0137013019 0 -5.3204291514 -0.8329617721 -0.0198928583 0 -4.6843759602 0.4407749719 -0.0213596652 0 -3.2830173451 0.5347404391 -0.0164827976 0 -2.5942515594 1.7684295296 -0.0175483542 0 -1.1813257437 1.7702689276 -0.0123959666 0 -0.4176885523 2.9490460128 -0.0130618506 0 1.0045932536 2.8853489119 -0.0076345926 0 2.7450313284 1.6188478175 0.0024175968 0 1.4053734572 -0.513174817 0.0036839275 0 -2.5458369373 -2.835984746 -0.0039206528 0 -5.0602478751 -2.9696648465 -0.0126314641 0 -6.4053189036 -0.8819320684 -0.023665881 0 -5.29369439 1.3413602176 -0.0262824138 0 -3.1458494037 2.7067418643 -0.0223804284 0 -0.9082509539 3.919444805 -0.0177261593 0 1.5750047049 3.8094855975 -0.0082233235 0 -1.1545023484 -0.6806907736 -0.0051221064