Gaussian 16 GINC-BATRES ZGHIDA acridine-H2.a2.q1.m2 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.a2.q1.m2.gjf-177987/Gau-16391.inp" -scrdir="/temporal/zghida/acridine-H2.a2.q1.m2.gjf-177987/" chk=acridine-H2.a2.q1.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.a2.q1.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 120.4466 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 -179.9844 -0.0673 179.8829 -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 245 A 245 A 441 245 738.9512833055 21 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01685 0.01697 0.01748 0.01784 0.01815 0.01919 0.01962 0.01974 0.01992 0.02001 0.02100 0.02115 0.02146 0.02164 0.02226 0.02273 0.02343 0.12512 0.15996 0.16000 0.16000 0.16004 0.16037 0.16069 0.21135 0.21995 0.22680 0.23207 0.23873 0.24562 0.24846 0.25047 0.25840 0.32646 0.33556 0.33611 0.33630 0.33662 0.33678 0.33713 0.34304 0.36110 0.38838 0.39015 0.40045 0.40378 0.41237 0.42065 0.42657 0.44663 0.46038 0.47729 0.49986 0.50680 0.50981 0.51922 -3.07515239e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63080 2.65230 2.04986 2.69199 2.05006 2.72843 2.53257 2.65411 2.74921 2.55247 2.59999 2.63265 2.05663 2.59603 2.69561 2.05248 2.65544 2.65818 2.05485 2.66741 2.64378 2.05250 2.05037 2.09972 2.09250 2.09096 2.10033 2.12690 2.05596 2.08020 2.05452 2.14847 2.02808 2.10322 2.15189 2.18342 2.01532 2.13523 2.13264 2.19758 2.04331 2.13859 2.10129 2.09867 2.04313 2.14139 2.09562 2.09212 2.09545 2.05922 2.07602 2.14795 2.10232 2.08681 2.09406 2.10779 2.09039 2.08501 2.06804 -0.00002 3.14159 3.14158 -0.00001 -0.00000 -3.14159 3.14159 0.00000 0.00002 -3.14155 -3.14158 0.00003 3.14157 -0.00001 -0.00004 3.14157 -3.14156 0.00005 0.00000 3.14152 -0.00007 3.14155 -3.14159 0.00004 -3.14156 -0.00005 0.00006 -3.14148 -0.00006 3.14148 -0.00001 -3.14159 0.00008 -3.14155 -3.14152 0.00004 -0.00002 3.14155 -3.14158 -0.00001 0.00002 -3.14158 -3.14155 0.00003 -0.00001 3.14159 -3.14159 0.00001 0.00002 -3.14158 -3.14159 -0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00001 -0.00004 -0.00004 0.00006 -0.00004 -0.00004 -0.00000 0.00004 0.00006 -0.00003 0.00002 -0.00012 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00000 -0.00002 -0.00004 0.00010 -0.00008 -0.00002 -0.00011 0.00006 -0.00004 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00009 0.00001 -0.00010 -0.00002 0.00001 0.00008 -0.00002 0.00013 0.00011 0.00004 -0.00007 0.00005 0.00003 -0.00004 0.00003 -0.00012 0.00004 -0.00001 0.00001 0.00010 -0.00002 -0.00001 -0.00002 -0.00004 0.00007 0.00009 -0.00009 0.00000 -0.00001 0.00014 -0.00013 -0.00001 0.00017 -0.00016 -0.00007 0.00022 -0.00021 -0.00001 -0.00028 0.00023 -0.00025 0.00002 -0.00009 -0.00001 0.00010 0.00014 -0.00006 -0.00008 -0.00002 -0.00007 0.00008 0.00006 0.00012 -0.00019 -0.00006 0.00012 -0.00006 0.00018 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00004 -0.00004 -0.00003 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00013 0.00001 -0.00005 0.00004 0.00001 -0.00017 -0.00010 0.00012 -0.00020 -0.00011 0.00005 0.00009 0.00011 -0.00006 0.00005 -0.00019 -0.00008 0.00004 -0.00009 -0.00000 0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00008 -0.00013 0.00020 0.00008 -0.00017 0.00009 0.00010 -0.00013 0.00003 -0.00013 0.00024 -0.00027 0.00002 -0.00025 0.00013 -0.00004 -0.00009 -0.00009 0.00011 -0.00003 -0.00019 0.00016 0.00003 0.00008 0.00001 -0.00009 -0.00004 -0.00005 0.00009 0.00002 -0.00004 0.00001 -0.00012 0.00004 -0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00003 -0.00006 0.00001 -0.00003 0.00001 -0.00000 0.00005 0.00004 -0.00010 -0.00013 -0.00011 0.00009 0.00013 0.00010 -0.00008 -0.00011 -0.00005 0.00016 0.00003 -0.00008 0.00002 0.00013 0.00001 -0.00002 -0.00009 -0.00005 -0.00006 -0.00003 0.00001 0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00015 0.00002 0.00001 -0.00009 -0.00012 0.00024 -0.00009 -0.00006 -0.00002 0.00014 0.00015 -0.00010 0.00008 -0.00031 -0.00004 0.00003 -0.00008 0.00010 0.00002 -0.00002 -0.00002 -0.00004 0.00006 0.00001 -0.00022 0.00020 0.00007 -0.00003 -0.00004 0.00009 0.00004 -0.00013 -0.00020 0.00047 -0.00048 0.00001 -0.00053 0.00036 -0.00028 -0.00007 -0.00018 0.00010 0.00008 -0.00005 0.00010 -0.00005 0.00006 -0.00005 -0.00001 0.00002 0.00008 -0.00010 -0.00003 0.00008 -0.00005 0.00006 0.00003 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00000 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00010 -0.00006 0.00010 0.00012 0.00008 -0.00005 -0.00009 -0.00005 0.00012 -0.00001 -0.00011 0.00003 0.00013 0.00002 0.00000 -0.00010 -0.00006 -0.00008 -0.00004 0.00002 0.00006 -0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 2.63078 2.65233 2.04988 2.69185 2.05008 2.72845 2.53249 2.65399 2.74946 2.55239 2.59993 2.63263 2.05677 2.59617 2.69551 2.05255 2.65513 2.65814 2.05488 2.66733 2.64388 2.05252 2.05035 2.09970 2.09247 2.09102 2.10034 2.12668 2.05616 2.08027 2.05449 2.14843 2.02817 2.10326 2.15176 2.18321 2.01579 2.13475 2.13264 2.19704 2.04366 2.13831 2.10122 2.09849 2.04323 2.14146 2.09557 2.09222 2.09540 2.05928 2.07597 2.14794 2.10234 2.08689 2.09396 2.10776 2.09047 2.08496 2.06810 0.00001 3.14159 -3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00000 -0.00001 3.14158 -3.14158 0.00000 3.14159 -0.00001 0.00000 -3.14159 3.14155 -0.00004 -0.00006 -3.14157 0.00004 -3.14156 3.14155 -0.00005 3.14157 0.00007 0.00005 -3.14159 -0.00003 -3.14157 0.00002 -3.14159 -0.00002 3.14158 3.14158 -0.00000 0.00001 -3.14158 3.14159 0.00001 0.00002 -3.14158 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000026 0.000677 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.534552e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 9 17 10 11 18 12 13 19 20 1.3922 1.4035 1.0847 1.4245 1.0848 1.4438 1.3402 1.4045 1.4548 1.3507 1.3759 1.3931 1.0883 1.3738 1.4265 1.0861 1.4052 1.4066 1.0874 1.4115 1.399 1.0861 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.3053 119.8914 119.8033 120.3398 121.8623 117.7979 119.1866 117.715 123.0984 116.2006 120.5055 123.2939 125.1005 115.4696 122.3394 122.191 125.9119 117.0728 122.5322 120.395 120.2447 117.0629 122.6924 120.0701 119.8696 120.0603 117.9846 118.9471 123.0684 120.454 119.5655 119.9806 120.7673 119.7705 119.4622 118.4901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0009 179.9996 -180.0009 -0.0004 -0.0002 180.0003 179.9998 0.0002 0.0013 180.0022 -179.9992 0.0017 179.9989 -0.0005 -0.0021 -180.0015 180.002 0.003 0.0002 -180.0042 -0.0043 -180.0024 180.0002 0.002 180.0017 -0.003 0.0036 -179.9936 -0.0035 -180.0063 -0.0004 -180.0 0.0044 180.0024 180.004 0.0021 -0.0011 -180.0023 180.0008 -0.0004 0.0011 -179.9995 -179.9977 0.0018 -0.0006 -180.0 -180.0 0.0005 0.0009 180.0005 180.0004 -DE/DX = 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0E-4 -0.0 1.0 0.653 0.7574 1.0E-4 0.7574 -0.653 0.0 -0.0177 0.0054 0.0123 -2.37 0.723 1.647 -0.846 0.258 0.588 -0.791 0.241 0.549 1 C 13 0.0 -0.0 1.0 0.3357 0.942 0.0 0.942 -0.3357 -0.0 -0.2439 0.1192 0.1247 -32.726 15.992 16.733 -11.677 5.706 5.971 -10.916 5.334 5.582 2 C 13 0.8743 0.4855 0.0 -0.4855 0.8743 0.0 0.0 -0.0 1.0 -0.0279 -0.0192 0.0471 -3.747 -2.579 6.326 -1.337 -0.92 2.257 -1.25 -0.86 2.11 3 C 13 -0.596 0.803 -1.0E-4 -1.0E-4 1.0E-4 1.0 0.803 0.596 0.0 -0.0522 -0.0402 0.0925 -7.006 -5.401 12.407 -2.5 -1.927 4.427 -2.337 -1.801 4.139 4 C 13 1.0E-4 0.0 1.0 0.9993 0.0376 -1.0E-4 -0.0376 0.9993 -0.0 -0.5867 -0.4414 1.0281 -78.736 -59.232 137.968 -28.095 -21.135 49.23 -26.263 -19.758 46.021 5 C 13 1.0E-4 1.0E-4 1.0 0.8596 0.511 -1.0E-4 -0.511 0.8596 0.0 -0.2149 0.0202 0.1947 -28.84 2.715 26.125 -10.291 0.969 9.322 -9.62 0.905 8.714 6 C 13 0.4663 0.8846 0.0034 -0.0016 -0.003 1.0 0.8846 -0.4663 -0.0 -0.49 -0.4869 0.977 -65.757 -65.344 131.101 -23.464 -23.316 46.78 -21.934 -21.796 43.731 7 C 13 -0.0 0.0 1.0 -0.4415 0.8973 -0.0 0.8973 0.4415 -0.0 -0.3174 0.1031 0.2143 -42.594 13.835 28.759 -15.199 4.937 10.262 -14.208 4.615 9.593 8 C 13 0.883 0.4693 -0.001 8.0E-4 5.0E-4 1.0 -0.4693 0.883 -1.0E-4 -0.0156 -0.009 0.0247 -2.098 -1.21 3.308 -0.748 -0.432 1.18 -0.7 -0.404 1.103 9 C 13 -0.0 0.0 1.0 -0.5291 0.8486 -0.0 0.8486 0.5291 0.0 -0.255 0.1028 0.1522 -34.217 13.79 20.426 -12.209 4.921 7.289 -11.413 4.6 6.813 10 C 13 0.8142 -0.5805 0.0 0.5805 0.8142 0.0 -0.0 0.0 1.0 -0.0219 -0.0165 0.0383 -2.935 -2.211 5.145 -1.047 -0.789 1.836 -0.979 -0.737 1.716 11 C 13 -0.0 -0.0 1.0 -0.6305 0.7762 0.0 0.7762 0.6305 0.0 -0.1978 0.0942 0.1036 -26.545 12.64 13.905 -9.472 4.51 4.962 -8.854 4.216 4.638 12 C 13 -0.0 -0.0 1.0 -0.6873 0.7263 -0.0 0.7263 0.6873 0.0 -0.0934 0.0442 0.0492 -12.535 5.936 6.599 -4.473 2.118 2.355 -4.181 1.98 2.201 13 C 13 0.9889 -0.1483 0.0 -1.0E-4 -2.0E-4 1.0 0.1483 0.9889 2.0E-4 -0.0058 0.0026 0.0032 -3.086 1.403 1.683 -1.101 0.5 0.601 -1.029 0.468 0.561 14 H 1 0.1038 0.9946 0.0 0.0 -0.0 1.0 0.9946 -0.1038 -0.0 -0.0185 0.0017 0.0168 -9.856 0.904 8.952 -3.517 0.323 3.194 -3.288 0.302 2.986 15 H 1 1.0E-4 1.0E-4 1.0 0.8203 -0.5719 -0.0 0.5719 0.8203 -1.0E-4 -0.0237 0.0078 0.0159 -12.633 4.163 8.47 -4.508 1.485 3.022 -4.214 1.389 2.825 16 H 1 2.0E-4 -2.0E-4 1.0 -0.579 0.8153 2.0E-4 0.8153 0.579 -0.0 -0.0124 -0.0117 0.0241 -6.632 -6.231 12.863 -2.366 -2.223 4.59 -2.212 -2.078 4.29 17 H 1 -0.1735 0.9848 -0.0 -0.0 0.0 1.0 0.9848 0.1735 0.0 -0.0139 -0.0014 0.0153 -7.396 -0.747 8.144 -2.639 -0.267 2.906 -2.467 -0.249 2.716 18 H 1 -0.0964 0.9953 0.0 -0.0 -0.0 1.0 0.9953 0.0964 0.0 -0.0152 0.0022 0.013 -8.098 1.148 6.95 -2.889 0.41 2.48 -2.701 0.383 2.318 19 H 1 0.9723 0.2335 0.0 -0.0 -0.0 1.0 -0.2335 0.9723 0.0 -0.0097 0.0023 0.0074 -5.186 1.235 3.951 -1.85 0.441 1.41 -1.73 0.412 1.318 20 H 1 1.5539 2.3332 0.0001 2.8033 -23.5672 -60.3190 -78.5158 0.9070 -0.0004 -0.0003 30.5668 -6.1850 -24.3818 0.9070 -0.0004 -0.0003 31.5348 22.6945 0.0000 10.8312 -17.7339 0.0043 1.2708 -1.1912 -0.0001 0.0024 -1975.5923 -587.4545 -78.1472 85.8935 -0.0128 -23.1590 -0.0012 -0.0004 -0.0001 -453.2288 -515.5150 -131.7777 -0.0054 -0.0009 0.3786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -553.9210932 1.781895 0. 0.859208 5.295E-9 5.55E-5 15.1051374,3.0216942,-18.1268317,12.272187,0.0919007,-0.0203626 C01 [X(C13H7N1)] 0.0612199 1.101183 -0.0033015 0.000012550 -0.000040454 -0.000000427 -0.000083282 -0.000017591 0.000001348 0.000039818 0.000002285 0.000002616 0.000000089 -0.000094353 0.000009168 0.000005407 -0.000064786 -0.000000663 0.000103790 0.000176679 0.000001795 -0.000175396 -0.000066950 -0.000000302 0.000148300 -0.000040837 0.000001108 0.000045400 0.000214021 -0.000005263 -0.000056716 -0.000086006 -0.000001626 -0.000028298 -0.000019188 -0.000001551 -0.000033717 -0.000021986 0.000000475 0.000021649 0.000039370 -0.000000607 0.000001463 -0.000000804 -0.000000224 0.000026795 0.000010088 0.000000363 0.000004932 -0.000047619 -0.000002182 -0.000018726 0.000012159 0.000000636 0.000006122 0.000008445 0.000001262 0.000001400 0.000004060 -0.000000006 -0.000005214 -0.000008920 0.000000144 -0.000016365 0.000042387 -0.000006062 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6572,1.6697,-.001;.9414,.4757,0;-.483,.4906,-.0057;-2.4694,-.6933,-.0098;-3.1787,-1.9055,-.0086;-4.5498,-2.0199,-.0136;-5.2514,-.8163,-.0204;-4.6959,.4402,-.0223;-3.2717,.5204,-.0169;-2.5804,1.7437,-.0181;-1.1738,1.7585,-.0125;-.4161,2.9494,-.0134;.9821,2.9002,-.0077;2.7418,1.6498,.0034;1.4372,-.4892,.0051;-5.0536,-2.9846,-.0123;-5.2972,1.3446,-.0277;-3.1349,2.6791,-.0233;-.9254,3.9086,-.0185;1.5486,3.8255,-.0084;-1.1187,-.6892,-.0044; Gaussian 16 GINC-BATRES ZGHIDA acridine-H2.a2.q1.m2 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6572,1.6697,-.001;.9414,.4757,0;-.483,.4906,-.0057;-2.4694,-.6933,-.0098;-3.1787,-1.9055,-.0086;-4.5498,-2.0199,-.0136;-5.2514,-.8163,-.0204;-4.6959,.4402,-.0223;-3.2717,.5204,-.0169;-2.5804,1.7437,-.0181;-1.1738,1.7585,-.0125;-.4161,2.9494,-.0134;.9821,2.9002,-.0077;2.7418,1.6498,.0034;1.4372,-.4892,.0051;-5.0536,-2.9846,-.0123;-5.2972,1.3446,-.0277;-3.1349,2.6791,-.0233;-.9254,3.9086,-.0185;1.5486,3.8255,-.0084;-1.1187,-.6892,-.0044; acridine-H2.a2.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 9 17 10 11 18 12 13 19 20 1.3922 1.4035 1.0847 1.4245 1.0848 1.4438 1.3402 1.4045 1.4548 1.3507 1.3759 1.3931 1.0883 1.3738 1.4265 1.0861 1.4052 1.4066 1.0874 1.4115 1.399 1.0861 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.3053 119.8914 119.8033 120.3398 121.8623 117.7979 119.1866 117.715 123.0984 116.2006 120.5055 123.2939 125.1005 115.4696 122.3394 122.191 125.9119 117.0728 122.5322 120.395 120.2447 117.0629 122.6924 120.0701 119.8696 120.0603 117.9846 118.9471 123.0684 120.454 119.5655 119.9806 120.7673 119.7705 119.4622 118.4901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0009 179.9996 179.9991 -0.0004 -0.0002 -179.9997 179.9998 0.0002 0.0013 -179.9978 -179.9992 0.0017 179.9989 -0.0005 -0.0021 179.9985 -179.998 0.003 0.0002 179.9958 -0.0043 179.9976 -179.9998 0.002 -179.9983 -0.003 0.0036 -179.9936 -0.0035 179.9937 -0.0004 -180.0 0.0044 -179.9976 -179.996 0.0021 -0.0011 179.9977 -179.9992 -0.0004 0.0011 -179.9995 -179.9977 0.0018 -0.0006 180.0 -180.0 0.0005 0.0009 -179.9995 -179.9996 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00478 0.01185 0.01358 0.01392 0.01528 0.01582 0.01715 0.01896 0.02040 0.02450 0.02487 0.02549 0.02624 0.02671 0.02847 0.02947 0.03072 0.03807 0.10389 0.10891 0.11123 0.11395 0.11875 0.12469 0.12598 0.16843 0.17593 0.18357 0.18813 0.19128 0.19668 0.19801 0.20131 0.21825 0.24795 0.27361 0.29193 0.30547 0.34223 0.35159 0.35849 0.35953 0.36106 0.36185 0.36353 0.36616 0.36717 0.36825 0.40792 0.41577 0.41694 0.42790 0.45320 0.47482 0.47943 0.50156 0.53596 Angle between quadratic step and forces= 24.99 degrees. 1 2 0.00013004 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63080 2.65230 2.04986 2.69199 2.05006 2.72843 2.53257 2.65411 2.74921 2.55247 2.59999 2.63265 2.05663 2.59603 2.69561 2.05248 2.65544 2.65818 2.05485 2.66741 2.64378 2.05250 2.05037 2.09972 2.09250 2.09096 2.10033 2.12690 2.05596 2.08020 2.05452 2.14847 2.02808 2.10322 2.15189 2.18342 2.01532 2.13523 2.13264 2.19758 2.04331 2.13859 2.10129 2.09867 2.04313 2.14139 2.09562 2.09212 2.09545 2.05922 2.07602 2.14795 2.10232 2.08681 2.09406 2.10779 2.09039 2.08501 2.06804 -0.00002 3.14159 3.14158 -0.00001 -0.00000 -3.14159 3.14159 0.00000 0.00002 -3.14155 -3.14158 0.00003 3.14157 -0.00001 -0.00004 3.14157 -3.14156 0.00005 0.00000 3.14152 -0.00007 3.14155 -3.14159 0.00004 -3.14156 -0.00005 0.00006 -3.14148 -0.00006 3.14148 -0.00001 -3.14159 0.00008 -3.14155 -3.14152 0.00004 -0.00002 3.14155 -3.14158 -0.00001 0.00002 -3.14158 -3.14155 0.00003 -0.00001 3.14159 -3.14159 0.00001 0.00002 -3.14158 -3.14159 -0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00001 -0.00004 -0.00004 0.00006 -0.00004 -0.00004 -0.00000 0.00004 0.00006 -0.00003 0.00002 -0.00012 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00000 -0.00002 -0.00004 0.00010 -0.00008 -0.00002 -0.00011 0.00006 -0.00004 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00014 0.00001 -0.00003 -0.00006 -0.00011 0.00027 -0.00009 -0.00009 -0.00004 0.00015 0.00018 -0.00009 0.00008 -0.00033 -0.00000 0.00001 -0.00005 0.00008 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00026 0.00025 0.00007 -0.00003 -0.00004 0.00006 0.00006 -0.00012 -0.00018 0.00051 -0.00053 0.00002 -0.00060 0.00040 -0.00029 -0.00011 -0.00019 0.00010 0.00009 -0.00006 0.00014 -0.00008 0.00008 -0.00004 -0.00003 0.00003 0.00003 -0.00006 -0.00005 0.00004 0.00002 0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00005 -0.00000 0.00007 0.00007 0.00004 -0.00000 -0.00004 -0.00003 0.00005 -0.00006 -0.00011 0.00006 0.00011 0.00000 -0.00000 -0.00008 -0.00004 -0.00007 -0.00003 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00014 0.00001 -0.00003 -0.00006 -0.00011 0.00027 -0.00009 -0.00009 -0.00004 0.00015 0.00018 -0.00009 0.00008 -0.00033 -0.00000 0.00001 -0.00005 0.00008 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00026 0.00025 0.00007 -0.00003 -0.00004 0.00006 0.00006 -0.00012 -0.00018 0.00051 -0.00053 0.00002 -0.00060 0.00040 -0.00029 -0.00011 -0.00019 0.00010 0.00009 -0.00006 0.00014 -0.00008 0.00008 -0.00004 -0.00003 0.00003 0.00003 -0.00006 -0.00005 0.00004 0.00002 0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00005 -0.00000 0.00007 0.00007 0.00004 -0.00000 -0.00004 -0.00003 0.00005 -0.00006 -0.00011 0.00006 0.00011 0.00000 -0.00000 -0.00008 -0.00004 -0.00007 -0.00003 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 2.63079 2.65235 2.04986 2.69185 2.05007 2.72841 2.53251 2.65400 2.74948 2.55239 2.59990 2.63261 2.05678 2.59620 2.69552 2.05255 2.65510 2.65818 2.05486 2.66736 2.64386 2.05251 2.05034 2.09971 2.09251 2.09097 2.10034 2.12664 2.05621 2.08027 2.05449 2.14843 2.02814 2.10328 2.15176 2.18324 2.01583 2.13469 2.13266 2.19697 2.04371 2.13830 2.10118 2.09848 2.04324 2.14147 2.09556 2.09226 2.09537 2.05929 2.07598 2.14791 2.10235 2.08684 2.09400 2.10774 2.09043 2.08502 2.06809 -0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000026 0.000703 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.725045e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 9 17 10 11 18 12 13 19 20 1.3922 1.4035 1.0847 1.4245 1.0848 1.4438 1.3402 1.4045 1.4548 1.3507 1.3759 1.3931 1.0883 1.3738 1.4265 1.0861 1.4052 1.4066 1.0874 1.4115 1.399 1.0861 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.3053 119.8914 119.8033 120.3398 121.8623 117.7979 119.1866 117.715 123.0984 116.2006 120.5055 123.2939 125.1005 115.4696 122.3394 122.191 125.9119 117.0728 122.5322 120.395 120.2447 117.0629 122.6924 120.0701 119.8696 120.0603 117.9846 118.9471 123.0684 120.454 119.5655 119.9806 120.7673 119.7705 119.4622 118.4901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0009 -180.0004 -180.0009 -0.0004 -0.0002 -179.9997 179.9998 0.0002 0.0013 -179.9978 -179.9992 0.0017 -180.0011 -0.0005 -0.0021 179.9985 180.002 0.003 0.0002 -180.0042 -0.0043 179.9976 180.0002 0.002 180.0017 -0.003 0.0036 180.0064 -0.0035 -180.0063 -0.0004 180.0 0.0044 -179.9976 -179.996 0.0021 -0.0011 -180.0023 -179.9992 -0.0004 0.0011 -179.9995 180.0023 0.0018 -0.0006 180.0 180.0 0.0005 0.0009 180.0005 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 45 743.6254201001 21 21 21 1.00e+00 60 F 0.000000 1.392157 0.000000 2.443552 1.424542 0.000000 4.755325 3.605621 2.312457 0.000000 6.014043 4.758756 3.606699 1.404496 0.000000 7.220844 6.031722 4.779275 2.467362 1.375855 0.000000 7.342297 6.326161 4.944225 2.784672 2.341439 1.393136 0.000000 6.471039 5.637468 4.213195 2.498372 2.793566 2.464369 1.373757 0.000000 5.061185 4.213391 2.788849 1.454822 2.427633 2.843638 2.388663 1.426458 0.000000 4.238288 3.743177 2.443209 2.439523 3.697960 4.247743 3.699710 2.484891 1.405196 0.000000 2.832461 2.473854 1.443824 2.773011 4.176635 5.066867 4.822430 3.760718 2.435989 1.406649 0.000000 2.436421 2.821705 2.459642 4.181510 5.585870 6.463831 6.128649 4.961158 3.748967 2.477468 1.411531 0.000000 1.403534 2.424862 2.820021 4.982564 6.356654 7.403310 7.257301 6.188008 4.874265 3.745495 2.439573 1.399029 0.000000 1.084740 2.149403 3.426835 5.713761 6.906011 8.162989 8.364972 7.535440 6.118662 5.323028 3.917135 3.414814 2.158698 0.000000 2.170134 1.084846 2.155836 3.912019 4.828363 6.179637 6.696638 6.203193 4.815981 4.596497 3.445286 3.906260 3.419861 2.505487 0.000000 8.166841 6.921950 5.741686 3.453672 2.163196 1.088323 2.177326 3.443387 3.931872 5.336065 6.127717 7.531140 8.429690 9.068924 6.953947 0.000000 6.962075 6.298911 4.889381 3.485616 3.879627 3.446527 2.161404 1.086124 2.186828 2.745996 4.144126 5.138183 6.469137 8.044831 6.979728 4.336090 0.000000 4.897303 4.633765 3.438303 3.437400 4.584814 4.907373 4.086220 2.729391 2.163083 1.087380 2.166427 2.732234 4.122931 5.966163 5.562657 5.979858 2.540960 0.000000 3.418046 3.907764 3.446541 4.854040 6.235533 6.948651 6.406175 5.123191 4.121375 2.725045 2.164495 1.086134 2.157686 4.307066 4.992377 8.034829 5.068238 2.528568 0.000000 2.158570 3.404460 3.905027 6.046855 7.429181 8.447478 8.233270 7.103172 5.844651 4.624153 3.418269 2.151218 1.085009 2.481412 4.316228 9.485081 7.281536 4.821807 2.475440 0.000000 3.642854 2.366684 1.340181 1.350711 2.392282 3.680095 4.134612 3.751220 2.469471 2.838230 2.448269 3.705769 4.158970 4.513830 2.563798 4.555407 4.647188 3.925597 4.601904 5.243810 0.000000 C13H7N(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.5296,-.7731,0;2.307,-1.439,0;1.087,-.7035,0;-1.2254,-.7162,0;-2.4516,-1.4011,0;-3.6912,-.8042,.0001;-3.6853,.589,0;-2.5693,1.39,0;-1.3012,.7367,0;-.0849,1.4403,0;1.1348,.7395,0;2.3919,1.3814,0;3.5719,.6298,0;4.4541,-1.3403,0;2.2448,-2.5221,-.0001;-4.6147,-1.38,.0002;-2.6287,2.4745,-.0001;-.0883,2.5277,0;2.4396,2.4665,0;4.5295,1.1399,.0001;-.0593,-1.3978,0; 2.2372231 0.4763255 0.3927132 1 -553.921093192 1.7819 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=916754484. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.75D-14 1.52D-09 XBig12= 2.76D+03 4.41D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.75D-14 1.52D-09 XBig12= 3.73D+02 4.33D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.61D+01 9.26D-01. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.17D-01 1.33D-01. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.62D-03 4.25D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 9.51D-06 3.57D-04. 58 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 3.13D-08 1.50D-05. 29 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 1.03D-10 8.09D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 3.76D-13 4.33D-08. 1 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 1.32D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 66 vectors. Isotropic polarizability for W= 0.000000 170.36 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -553.9210932 1.781895 0. 0.859208 4.775E-9 5.551E-5 0.1550261 0.1647335 15.1051288,3.0216863,-18.1268151,12.2721662,0.0919002,-0.0203629 C01 [X(C13H7N1)] 0.0612165 1.1011868 -0.0033014 0.4575402 0.0247596 0.0019265 0.7096973 0.0224658 0.0025814 -0.0002742 -0.0001207 -0.0478675 0.1475418 0.2309604 -0.0001893 -0.5065529 0.1679395 -0.0025254 0.0021995 0.0003982 0.0064586 -0.8403401 -0.5599465 -0.0020301 -0.7646952 -0.4419149 -0.0011891 -0.0013414 -0.0003645 0.1284719 -0.7428074 -0.5201321 -0.0018794 -0.057665 0.0395739 0.0001628 -0.003392 -0.0016787 0.1575753 -0.1145548 -0.2685874 0.0005604 0.0058048 0.0828248 -0.000375 -0.0002453 -0.0014093 -0.0425769 0.4734584 0.5147748 -0.0003205 -0.087878 0.020314 0.0000039 0.0015437 0.0023257 0.13482 0.1719822 -0.0451578 0.0013017 0.8959475 0.4756099 0.0016216 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0.0350985 0.0002513 -0.0002088 0.0002598 0.1011848 0.0436806 0.0554676 -0.0004647 0.031522 0.0685653 0.0002769 -0.000386 0.000369 0.1154123 0.0942066 -0.0158688 -0.0000947 -0.0221863 0.0554386 0.0001546 -0.0000724 0.0001809 0.1307621 0.9279945 0.7468292 0.0021905 0.7502648 0.2795904 0.0013102 0.0021649 0.0012858 -0.2344059 279.008213|84.1314258|187.6375888|0.6578702|-0.1319127|44.4428059 0.000012579 -0.000040473 -0.000000428 -0.000083326 -0.000017641 0.000001348 0.000039780 0.000002363 0.000002615 -0.000000024 -0.000094169 0.000009166 0.000005511 -0.000064842 -0.000000671 0.000103742 0.000176679 0.000001813 -0.000175434 -0.000066870 -0.000000317 0.000148467 -0.000040819 0.000001114 0.000045450 0.000214120 -0.000005265 -0.000056731 -0.000086185 -0.000001625 -0.000028412 -0.000019231 -0.000001549 -0.000033816 -0.000022036 0.000000474 0.000021653 0.000039418 -0.000000609 0.000001500 -0.000000802 -0.000000223 0.000026815 0.000010072 0.000000363 0.000004917 -0.000047661 -0.000002186 -0.000018716 0.000012112 0.000000641 0.000006168 0.000008391 0.000001259 0.000001420 0.000004053 -0.000000005 -0.000005196 -0.000008902 0.000000144 -0.000016348 0.000042425 -0.000006061 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6572,1.6697,-.001;.9414,.4757,0;-.483,.4906,-.0057;-2.4694,-.6933,-.0098;-3.1787,-1.9055,-.0086;-4.5498,-2.0199,-.0136;-5.2514,-.8163,-.0204;-4.6959,.4402,-.0223;-3.2717,.5204,-.0169;-2.5804,1.7437,-.0181;-1.1738,1.7585,-.0125;-.4161,2.9494,-.0134;.9821,2.9002,-.0077;2.7418,1.6498,.0034;1.4372,-.4892,.0051;-5.0536,-2.9846,-.0123;-5.2972,1.3446,-.0277;-3.1349,2.6791,-.0233;-.9254,3.9086,-.0185;1.5486,3.8255,-.0084;-1.1187,-.6892,-.0044; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6572,1.6697,-.001;.9414,.4757,0;-.483,.4906,-.0057;-2.4694,-.6933,-.0098;-3.1787,-1.9055,-.0086;-4.5498,-2.0199,-.0136;-5.2514,-.8163,-.0204;-4.6959,.4402,-.0223;-3.2717,.5204,-.0169;-2.5804,1.7437,-.0181;-1.1738,1.7585,-.0125;-.4161,2.9494,-.0134;.9821,2.9002,-.0077;2.7418,1.6498,.0034;1.4372,-.4892,.0051;-5.0536,-2.9846,-.0123;-5.2972,1.3446,-.0277;-3.1349,2.6791,-.0233;-.9254,3.9086,-.0185;1.5486,3.8255,-.0084;-1.1187,-.6892,-.0044; chk=acridine-H2.a2.q1.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.a2.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.a2.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 45 743.6254201001 21 21 21 1.00e+00 60 F 0.000000 1.392157 0.000000 2.443552 1.424542 0.000000 4.755325 3.605621 2.312457 0.000000 6.014043 4.758756 3.606699 1.404496 0.000000 7.220844 6.031722 4.779275 2.467362 1.375855 0.000000 7.342297 6.326161 4.944225 2.784672 2.341439 1.393136 0.000000 6.471039 5.637468 4.213195 2.498372 2.793566 2.464369 1.373757 0.000000 5.061185 4.213391 2.788849 1.454822 2.427633 2.843638 2.388663 1.426458 0.000000 4.238288 3.743177 2.443209 2.439523 3.697960 4.247743 3.699710 2.484891 1.405196 0.000000 2.832461 2.473854 1.443824 2.773011 4.176635 5.066867 4.822430 3.760718 2.435989 1.406649 0.000000 2.436421 2.821705 2.459642 4.181510 5.585870 6.463831 6.128649 4.961158 3.748967 2.477468 1.411531 0.000000 1.403534 2.424862 2.820021 4.982564 6.356654 7.403310 7.257301 6.188008 4.874265 3.745495 2.439573 1.399029 0.000000 1.084740 2.149403 3.426835 5.713761 6.906011 8.162989 8.364972 7.535440 6.118662 5.323028 3.917135 3.414814 2.158698 0.000000 2.170134 1.084846 2.155836 3.912019 4.828363 6.179637 6.696638 6.203193 4.815981 4.596497 3.445286 3.906260 3.419861 2.505487 0.000000 8.166841 6.921950 5.741686 3.453672 2.163196 1.088323 2.177326 3.443387 3.931872 5.336065 6.127717 7.531140 8.429690 9.068924 6.953947 0.000000 6.962075 6.298911 4.889381 3.485616 3.879627 3.446527 2.161404 1.086124 2.186828 2.745996 4.144126 5.138183 6.469137 8.044831 6.979728 4.336090 0.000000 4.897303 4.633765 3.438303 3.437400 4.584814 4.907373 4.086220 2.729391 2.163083 1.087380 2.166427 2.732234 4.122931 5.966163 5.562657 5.979858 2.540960 0.000000 3.418046 3.907764 3.446541 4.854040 6.235533 6.948651 6.406175 5.123191 4.121375 2.725045 2.164495 1.086134 2.157686 4.307066 4.992377 8.034829 5.068238 2.528568 0.000000 2.158570 3.404460 3.905027 6.046855 7.429181 8.447478 8.233270 7.103172 5.844651 4.624153 3.418269 2.151218 1.085009 2.481412 4.316228 9.485081 7.281536 4.821807 2.475440 0.000000 3.642854 2.366684 1.340181 1.350711 2.392282 3.680095 4.134612 3.751220 2.469471 2.838230 2.448269 3.705769 4.158970 4.513830 2.563798 4.555407 4.647188 3.925597 4.601904 5.243810 0.000000 C13H7N(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.5296,-.7731,0;2.307,-1.439,0;1.087,-.7035,0;-1.2254,-.7162,0;-2.4516,-1.4011,0;-3.6912,-.8042,.0001;-3.6853,.589,0;-2.5693,1.39,0;-1.3012,.7367,0;-.0849,1.4403,0;1.1348,.7395,0;2.3919,1.3814,0;3.5719,.6298,0;4.4541,-1.3403,0;2.2448,-2.5221,-.0001;-4.6147,-1.38,.0002;-2.6287,2.4745,-.0001;-.0883,2.5277,0;2.4396,2.4665,0;4.5295,1.1399,.0001;-.0593,-1.3978,0; 2.2372231 0.4763255 0.3927132 16 -554.072403724 1.7811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.00594 -0.01031 0.00999 0.01628 0.42008 0.03882 0.43170 0.01047 0.08940 0.00195 0.01178 -0.00653 -0.00004 0.00030 0.00298 0.02493 0.01292 0.00444 0.00233 0.00133 -0.00733 6.67466 -11.59261 11.23364 18.30390 472.24695 43.64589 485.31864 11.77089 100.49757 2.18872 13.24386 -7.34099 -0.04295 1.33847 13.32954 111.44918 57.73191 19.84027 10.42674 5.94728 -2.36687 2.38168 -4.13653 4.00844 6.53129 168.50945 15.57394 173.17376 4.20015 35.86003 0.78099 4.72574 -2.61945 -0.01532 0.47760 4.75631 39.76784 20.60018 7.07950 3.72052 2.12214 -0.84456 2.22643 -3.86688 3.74714 6.10552 157.52463 14.55870 161.88487 3.92635 33.52238 0.73008 4.41767 -2.44869 -0.01433 0.44647 4.44625 37.17544 19.25729 6.61800 3.47799 1.98380 -0.78950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.010506 0.134870 -0.028367 0.041380 -0.475258 0.066859 0.728165 0.205131 -0.004936 0.147159 -0.019725 0.107763 0.053200 -0.005469 0.016833 0.010402 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BATRES ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.a2.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-554.0724037 S2=1.78105 S2-1=0. S2A=0.856315 RMSD=8.353e-09 Dipole=0.0653261,1.1301849,-0.0033789 Quadrupole=15.3269085,3.1236465,-18.450555,12.4511298,0.0934857,-0.0210601 PG=C01 [X(C13H7N1)] 0 1.6572299265 1.6697097423 -0.0010033261 0 0.9414235465 0.4756734924 -0.0000007382 0 -0.4830285266 0.4906351969 -0.0056933878 0 -2.4694435433 -0.6932555807 -0.0097533855 0 -3.1787421027 -1.9054861149 -0.0085853912 0 -4.5498265406 -2.019854723 -0.0136003133 0 -5.2513765543 -0.816272412 -0.0203623874 0 -4.6958888837 0.4401665626 -0.0222859473 0 -3.2716971217 0.520352642 -0.0168621119 0 -2.580377509 1.7437298285 -0.0180836055 0 -1.1738168146 1.7584651139 -0.0125348308 0 -0.4160538555 2.9493536563 -0.013376477 0 0.9820992399 2.9001821716 -0.0076545285 0 2.7417792485 1.6498297757 0.0033726677 0 1.4372231207 -0.489234645 0.0050747523 0 -5.0535648614 -2.9845789872 -0.0123298127 0 -5.2972003652 1.3446333128 -0.0276628625 0 -3.1348700669 2.6790937958 -0.0233479834 0 -0.9253832318 3.9086468865 -0.0185007824 0 1.5486403669 3.8255336552 -0.008388974 0 -1.1187491216 -0.6891707997 -0.0043735744