Gaussian 16 GINC-DEPAZ16 ZGHIDA acridine-H2.a7.q2.m3 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 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 2 3 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;1.5573,-.4403,.0066;-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-H2.a7.q2.m3.gjf-178357/Gau-5464.inp" -scrdir="/temporal/zghida/acridine-H2.a7.q2.m3.gjf-178357/" chk=acridine-H2.a7.q2.m3.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.a7.q2.m3 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 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 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 1 1 3 2 2 11 5 5 9 4 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 2 2 2 3 3 3 4 4 4 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 21 13 3 14 14 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 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 2 2 1 1 14 14 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 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 441 245 738.9088428504 21 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01683 0.01686 0.01696 0.01743 0.01781 0.01809 0.01916 0.01934 0.01989 0.02016 0.02021 0.02079 0.02100 0.02125 0.02202 0.02223 0.02328 0.02353 0.06474 0.13536 0.15212 0.16001 0.16002 0.16046 0.16101 0.16121 0.17692 0.19366 0.22563 0.23211 0.23928 0.24564 0.25128 0.25832 0.32001 0.33593 0.33600 0.33625 0.33653 0.33669 0.33710 0.34147 0.35014 0.38694 0.38872 0.40010 0.40657 0.41318 0.41793 0.44123 0.44956 0.45325 0.47012 0.50456 0.51204 0.52047 0.61044 -1.98548991e-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 2.61463 2.60823 2.72861 2.05573 2.73594 2.51073 2.57172 2.81720 2.52471 2.48776 2.74323 2.05783 2.61454 2.05598 2.67425 2.05248 2.68483 2.62962 2.05655 2.70510 2.66547 2.05537 2.05461 2.21834 2.03528 2.15709 2.09081 2.07815 2.05588 2.14915 1.79561 2.31501 2.17256 2.54076 1.86981 2.25702 2.15635 2.10765 2.02926 2.14628 2.12262 2.08120 2.07937 2.12992 1.98652 2.16675 2.12711 2.05255 2.10352 2.05790 2.08648 2.13881 2.10938 2.08699 2.08682 2.03875 2.13433 2.11011 2.07313 0.00004 3.14157 0.00000 3.14158 -0.00006 -3.14159 3.14159 0.00007 -3.14156 0.00005 -0.00003 3.14157 3.14154 0.00002 0.00002 -3.14153 0.00004 -3.14158 -3.14159 -0.00002 3.14156 0.00001 -0.00008 3.14151 0.00008 -3.14157 -3.14151 0.00003 -0.00005 3.14153 -3.14158 -0.00000 -0.00002 -3.14158 3.14159 0.00003 0.00001 -3.14158 3.14157 -0.00002 0.00002 -3.14158 -3.14158 0.00001 -0.00001 3.14153 -3.14159 -0.00005 -0.00002 3.14158 -3.14156 0.00004 -0.00010 0.00002 0.00001 0.00002 0.00005 -0.00003 -0.00001 0.00006 0.00010 0.00005 0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00008 0.00007 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -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 -0.00019 0.00002 -0.00001 0.00003 0.00016 -0.00009 -0.00013 -0.00011 0.00006 -0.00002 0.00020 -0.00005 -0.00004 0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00012 0.00015 0.00002 0.00001 0.00003 0.00007 -0.00001 -0.00007 -0.00009 0.00012 -0.00002 0.00014 -0.00010 -0.00004 0.00008 -0.00026 0.00039 -0.00014 0.00023 -0.00020 -0.00003 -0.00013 -0.00001 0.00014 -0.00006 0.00010 -0.00004 -0.00006 0.00001 0.00005 0.00000 0.00005 -0.00005 -0.00004 0.00007 -0.00003 -0.00003 0.00014 -0.00011 0.00002 0.00003 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00004 -0.00000 0.00002 -0.00005 -0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00010 -0.00000 0.00002 0.00002 0.00003 -0.00008 0.00010 0.00018 0.00019 0.00008 -0.00005 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00008 0.00005 0.00002 -0.00012 0.00007 0.00002 -0.00000 -0.00010 0.00010 0.00001 -0.00010 -0.00004 -0.00002 0.00006 -0.00006 0.00010 -0.00004 0.00003 -0.00001 0.00013 -0.00012 0.00002 -0.00000 -0.00002 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00010 -0.00011 0.00004 0.00006 -0.00010 -0.00004 -0.00012 0.00005 -0.00000 0.00001 0.00016 0.00000 0.00001 -0.00015 -0.00007 -0.00011 0.00010 0.00007 0.00012 -0.00005 0.00009 -0.00007 -0.00012 -0.00007 0.00003 0.00008 0.00015 -0.00004 0.00003 0.00001 -0.00012 -0.00000 -0.00010 0.00002 0.00009 0.00009 -0.00004 -0.00003 0.00005 -0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 -0.00001 0.00009 -0.00005 0.00005 0.00007 0.00005 -0.00004 -0.00005 -0.00028 0.00002 0.00001 0.00006 0.00019 -0.00017 -0.00002 0.00007 0.00025 0.00006 0.00014 -0.00004 -0.00003 0.00005 0.00002 0.00002 -0.00010 0.00002 0.00004 -0.00024 0.00021 0.00003 0.00001 -0.00007 0.00017 0.00000 -0.00017 -0.00013 0.00009 0.00004 0.00008 -0.00000 -0.00008 0.00011 -0.00027 0.00053 -0.00026 0.00025 -0.00020 -0.00004 -0.00008 -0.00002 0.00011 -0.00008 0.00008 -0.00000 -0.00002 -0.00001 0.00004 -0.00000 0.00003 -0.00003 -0.00002 0.00017 -0.00014 0.00001 0.00020 -0.00021 -0.00002 -0.00009 0.00004 -0.00000 0.00001 0.00013 0.00001 0.00001 -0.00012 -0.00007 -0.00009 0.00005 0.00004 0.00010 -0.00002 0.00006 -0.00005 -0.00009 -0.00005 0.00000 0.00004 0.00010 -0.00003 0.00004 0.00003 -0.00010 -0.00001 -0.00010 -0.00001 0.00007 0.00009 -0.00002 -0.00001 0.00004 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 0.00009 -0.00002 0.00007 0.00005 0.00003 -0.00004 -0.00006 2.61435 2.60825 2.72862 2.05579 2.73613 2.51056 2.57170 2.81727 2.52497 2.48783 2.74338 2.05779 2.61452 2.05604 2.67427 2.05251 2.68473 2.62965 2.05659 2.70486 2.66568 2.05540 2.05462 2.21827 2.03545 2.15709 2.09064 2.07802 2.05598 2.14919 1.79569 2.31501 2.17248 2.54087 1.86955 2.25755 2.15609 2.10789 2.02905 2.14624 2.12253 2.08117 2.07948 2.12984 1.98660 2.16675 2.12709 2.05254 2.10356 2.05790 2.08651 2.13878 2.10936 2.08715 2.08668 2.03876 2.13453 2.10989 2.07312 -0.00005 -3.14157 -0.00000 -3.14159 0.00007 -3.14158 -3.14159 -0.00005 3.14156 -0.00004 0.00002 -3.14158 -3.14154 -0.00000 0.00008 -3.14159 -0.00005 3.14155 -3.14158 0.00002 -3.14153 -0.00002 -0.00004 3.14154 -0.00002 -3.14158 3.14158 0.00002 0.00002 -3.14157 3.14158 -0.00001 0.00002 -3.14158 -3.14157 0.00001 -0.00000 3.14159 -3.14158 0.00001 -0.00002 3.14158 3.14158 -0.00000 -0.00001 -3.14157 3.14157 0.00002 0.00003 -3.14157 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.000731 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.867410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3836 1.3802 1.4439 1.0878 1.4478 1.3286 1.3609 1.4908 1.336 1.3165 1.4517 1.089 1.3836 1.088 1.4152 1.0861 1.4207 1.3915 1.0883 1.4315 1.4105 1.0877 1.0873 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 1 1 3 2 2 11 5 5 9 4 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 2 2 2 3 3 3 4 4 4 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 21 13 3 14 14 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 127.1014 116.6131 123.5923 119.7946 119.0691 117.7935 123.1374 102.881 132.6405 124.4785 145.575 107.1325 129.3178 123.5497 120.7593 116.2678 122.9728 121.6169 119.2438 119.1393 122.0353 113.819 124.1457 121.8745 117.6026 120.5229 117.9089 119.5463 122.5448 120.8586 119.5755 119.566 116.8116 122.2882 120.9002 118.7817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 1 1 14 14 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0022 -180.0013 0.0 -180.0005 -0.0034 -179.9996 -180.0 0.0038 180.0022 0.0026 -0.0018 -180.0014 -180.0029 0.0011 0.0012 -179.9966 0.0022 180.0006 -179.9997 -0.0014 -180.002 0.0006 -0.0047 179.9951 0.0048 -179.9986 180.005 0.0015 -0.0028 -180.0037 180.0008 -0.0001 -0.0012 -179.9994 -180.0003 0.0015 0.0005 180.0005 -180.0011 -0.0011 0.0009 180.0004 180.0009 0.0004 -0.0004 -180.0034 180.0001 -0.0029 -0.001 -180.0005 180.002 -DE/DX = 0.0|-DE/DX = 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3.39629 3.72922 3.74833 3.78858 3.80935 3.81899 3.83301 3.91009 4.03538 4.06305 4.08939 4.16681 4.22963 4.38480 4.53835 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5135 0.8581 -0.0 0.0 0.0 1.0 0.8581 -0.5135 0.0 -0.5437 -0.4261 0.9699 -72.96 -57.185 130.145 -26.034 -20.405 46.439 -24.337 -19.075 43.412 1 C 13 -0.378 0.9258 -0.0 0.9258 0.378 0.0 -0.0 0.0 1.0 -0.2214 -0.1128 0.3342 -29.71 -15.131 44.841 -10.601 -5.399 16.0 -9.91 -5.047 14.957 2 C 13 -0.0 0.0 1.0 0.4349 0.9005 -0.0 0.9005 -0.4349 0.0 -0.0894 -0.0046 0.094 -11.999 -0.613 12.612 -4.282 -0.219 4.5 -4.002 -0.205 4.207 3 C 13 0.0 -0.0 1.0 0.3142 0.9494 0.0 0.9494 -0.3142 -0.0 -0.051 0.0098 0.0413 -6.846 1.31 5.536 -2.443 0.467 1.975 -2.283 0.437 1.847 4 C 13 0.9999 -0.016 0.0 0.016 0.9999 2.0E-4 -0.0 -2.0E-4 1.0 -0.0498 -0.0433 0.093 -6.677 -5.807 12.484 -2.383 -2.072 4.455 -2.227 -1.937 4.164 5 C 13 -0.0 -1.0E-4 1.0 0.0942 0.9956 1.0E-4 0.9956 -0.0942 0.0 -0.0337 0.0146 0.0191 -4.516 1.954 2.562 -1.611 0.697 0.914 -1.506 0.652 0.855 6 C 13 0.0128 0.9999 -0.0 0.9999 -0.0128 -0.0 0.0 0.0 1.0 -0.0606 -0.0553 0.116 -8.138 -7.426 15.564 -2.904 -2.65 5.554 -2.715 -2.477 5.192 7 C 13 -0.1661 0.9861 -0.0 0.9861 0.1661 -1.0E-4 0.0 0.0 1.0 -0.0166 -0.0085 0.025 -2.221 -1.134 3.356 -0.793 -0.405 1.197 -0.741 -0.378 1.119 8 C 13 -0.0891 0.996 1.0E-4 0.996 0.0891 0.0 -0.0 -1.0E-4 1.0 -0.0164 -0.0055 0.0219 -2.198 -0.743 2.941 -0.784 -0.265 1.05 -0.733 -0.248 0.981 9 C 13 0.0861 0.9963 -0.0 0.9963 -0.0861 -0.0 0.0 0.0 1.0 -0.0613 -0.0531 0.1144 -8.222 -7.131 15.352 -2.934 -2.544 5.478 -2.742 -2.378 5.121 10 C 13 -0.0 0.0 1.0 0.2366 0.9716 -0.0 0.9716 -0.2366 0.0 -0.0591 0.0195 0.0397 -7.935 2.611 5.324 -2.831 0.932 1.9 -2.647 0.871 1.776 11 C 13 0.6303 0.7764 -0.0 0.7764 -0.6303 0.0 -0.0 0.0 1.0 -0.1972 -0.0952 0.2923 -26.457 -12.77 39.227 -9.44 -4.557 13.997 -8.825 -4.26 13.085 12 C 13 0.9731 0.2303 -0.0 0.0 0.0 1.0 -0.2303 0.9731 -0.0 -0.0512 -0.0022 0.0534 -6.871 -0.295 7.167 -2.452 -0.105 2.557 -2.292 -0.098 2.391 13 C 13 0.9615 -0.2747 0.0 -0.0 0.0 1.0 0.2747 0.9615 0.0 -0.0267 -0.0171 0.0438 -14.24 -9.124 23.364 -5.081 -3.256 8.337 -4.75 -3.043 7.793 14 H 1 1.0E-4 1.0E-4 1.0 0.3329 0.943 -1.0E-4 0.943 -0.3329 -0.0 -0.002 -0.0 0.002 -1.048 -0.011 1.059 -0.374 -0.004 0.378 -0.35 -0.004 0.353 15 H 1 0.3299 0.944 0.0 -0.0 0.0 1.0 0.944 -0.3299 0.0 -0.0081 -0.0016 0.0097 -4.33 -0.856 5.187 -1.545 -0.306 1.851 -1.444 -0.286 1.73 16 H 1 -0.0 -0.0 1.0 0.9798 -0.2 0.0 0.2 0.9798 0.0 -0.0029 1.0E-4 0.0028 -1.531 0.042 1.49 -0.546 0.015 0.532 -0.511 0.014 0.497 17 H 1 -2.0E-4 -0.0 1.0 0.9827 0.185 2.0E-4 -0.185 0.9827 -0.0 -0.0047 -0.0041 0.0089 -2.52 -2.204 4.724 -0.899 -0.786 1.686 -0.841 -0.735 1.576 18 H 1 0.9982 0.0601 0.0 -0.0 0.0 1.0 -0.0601 0.9982 -0.0 -0.0233 -0.0099 0.0332 -12.427 -5.293 17.719 -4.434 -1.889 6.323 -4.145 -1.765 5.91 19 H 1 -0.0 0.0 1.0 0.7668 -0.6419 0.0 0.6419 0.7668 -0.0 -0.0168 -0.0081 0.0249 -8.962 -4.331 13.293 -3.198 -1.545 4.743 -2.989 -1.445 4.434 20 H 1 -2.9504 1.8238 -0.0001 3.4686 24.5818 -45.8246 -76.1830 5.7985 0.0003 0.0001 57.0571 -13.3493 -43.7077 5.7985 0.0003 0.0001 -86.6625 17.6051 -0.0001 -1.9973 1.3657 -0.0022 1.3554 -1.0773 -0.0007 -0.0017 -1193.4963 -486.3025 -74.3395 157.5062 0.0083 -2.2957 -0.0004 0.0004 0.0001 -345.6695 -503.4173 -122.4815 0.0046 0.0010 0.8280 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -553.4800417 2.016596 0. 2.000161 8.031E-9 4.802E-5 25.5493302,6.9457173,-32.4950475,24.8411516,0.1275477,-0.0367461 C01 [X(C13H7N1)] -1.3640681 0.0396027 -0.0050194 -0.000014626 -0.000118788 0.000002395 0.000031575 0.000160794 -0.000007300 -0.000003944 -0.000111764 0.000008921 -0.000076980 -0.000075715 -0.000004750 0.000041545 0.000047056 0.000000134 -0.000011477 -0.000086761 0.000002473 0.000036913 0.000025858 -0.000004460 -0.000013985 0.000009152 -0.000000056 0.000001139 0.000080874 0.000002416 -0.000026115 -0.000041952 -0.000000345 0.000050125 0.000100503 -0.000001856 -0.000129653 -0.000066511 -0.000004909 0.000072194 -0.000014995 0.000001596 -0.000000797 -0.000019782 0.000001497 -0.000029026 0.000020476 0.000000929 -0.000015089 -0.000002588 0.000000396 -0.000008578 0.000006718 0.000000802 -0.000010339 0.000012101 0.000000465 0.000010784 0.000018858 0.000002215 -0.000016335 0.000016950 -0.000000475 0.000112671 0.000039512 -0.000000088 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:1.6103,1.6883,-.0025;.9827,.4552,-.0008;-.4612,.4643,-.006;-2.424,-.7216,-.0092;-3.3349,-1.7327,-.0093;-4.6147,-2.0414,-.0129;-5.3556,-.7931,-.0194;-4.6944,.4222,-.0209;-3.2813,.498,-.0162;-2.5479,1.7148,-.0174;-1.1566,1.7342,-.0125;-.4033,2.9515,-.0137;1.007,2.9296,-.0086;1.5173,-.4922,.0041;-5.0879,-3.0222,-.0115;-6.4404,-.877,-.023;-5.2733,1.3412,-.0259;-3.1136,2.6445,-.0224;-.9253,3.9057,-.0186;1.5797,3.8538,-.0095;-1.0881,-.707,-.0045; Gaussian 16 GINC-DEPAZ16 ZGHIDA acridine-H2.a7.q2.m3 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:1.6103,1.6883,-.0025;.9827,.4552,-.0008;-.4612,.4643,-.006;-2.424,-.7216,-.0092;-3.3349,-1.7327,-.0093;-4.6147,-2.0414,-.0129;-5.3556,-.7931,-.0194;-4.6944,.4222,-.0209;-3.2813,.498,-.0162;-2.5479,1.7148,-.0174;-1.1566,1.7342,-.0125;-.4033,2.9515,-.0137;1.007,2.9296,-.0086;1.5173,-.4922,.0041;-5.0879,-3.0222,-.0115;-6.4404,-.877,-.023;-5.2733,1.3412,-.0259;-3.1136,2.6445,-.0224;-.9253,3.9057,-.0186;1.5797,3.8538,-.0095;-1.0881,-.707,-.0045; acridine-H2.a7.q2.m3 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 3 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 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3836 1.3802 1.4439 1.0878 1.4478 1.3286 1.3609 1.4908 1.336 1.3165 1.4517 1.089 1.3836 1.088 1.4152 1.0861 1.4207 1.3915 1.0883 1.4315 1.4105 1.0877 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 11 5 5 9 4 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 2 2 2 3 3 3 4 4 4 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 21 13 3 14 14 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 127.1014 116.6131 123.5923 119.7946 119.0691 117.7935 123.1374 102.881 132.6405 124.4785 145.575 107.1325 129.3178 123.5497 120.7593 116.2678 122.9728 121.6169 119.2438 119.1393 122.0353 113.819 124.1457 121.8745 117.6026 120.5229 117.9089 119.5463 122.5448 120.8586 119.5755 119.566 116.8116 122.2882 120.9002 118.7817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 1 1 14 14 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 0.0022 179.9987 0.0 179.9995 -0.0034 -179.9996 180.0 0.0038 -179.9978 0.0026 -0.0018 179.9986 179.9971 0.0011 0.0012 -179.9966 0.0022 -179.9994 -179.9997 -0.0014 179.998 0.0006 -0.0047 179.9951 0.0048 -179.9986 -179.995 0.0015 -0.0028 179.9963 -179.9992 -0.0001 -0.0012 -179.9994 179.9997 0.0015 0.0005 -179.9995 179.9989 -0.0011 0.0009 -179.9996 -179.9991 0.0004 -0.0004 179.9966 -179.9999 -0.0029 -0.001 179.9995 -179.998 0.0025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00480 0.01070 0.01129 0.01267 0.01348 0.01508 0.01668 0.01791 0.01949 0.02186 0.02368 0.02486 0.02619 0.02707 0.02860 0.03052 0.03270 0.03374 0.06054 0.10342 0.10484 0.11071 0.11277 0.11815 0.12195 0.12558 0.14638 0.16619 0.17122 0.17636 0.18131 0.18802 0.19432 0.19793 0.22366 0.25103 0.28209 0.29487 0.34212 0.34450 0.35713 0.35815 0.35925 0.36008 0.36135 0.36246 0.36423 0.36890 0.37776 0.39847 0.40929 0.44108 0.46548 0.47324 0.52656 0.55724 0.56476 Angle between quadratic step and forces= 35.23 degrees. 1 2 0.00012277 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 2.61463 2.60823 2.72861 2.05573 2.73594 2.51073 2.57172 2.81720 2.52471 2.48776 2.74323 2.05783 2.61454 2.05598 2.67425 2.05248 2.68483 2.62962 2.05655 2.70510 2.66547 2.05537 2.05461 2.21834 2.03528 2.15709 2.09081 2.07815 2.05588 2.14915 1.79561 2.31501 2.17256 2.54076 1.86981 2.25702 2.15635 2.10765 2.02926 2.14628 2.12262 2.08120 2.07937 2.12992 1.98652 2.16675 2.12711 2.05255 2.10352 2.05790 2.08648 2.13881 2.10938 2.08699 2.08682 2.03875 2.13433 2.11011 2.07313 0.00004 3.14157 0.00000 3.14158 -0.00006 -3.14159 3.14159 0.00007 -3.14156 0.00005 -0.00003 3.14157 3.14154 0.00002 0.00002 -3.14153 0.00004 -3.14158 -3.14159 -0.00002 3.14156 0.00001 -0.00008 3.14151 0.00008 -3.14157 -3.14151 0.00003 -0.00005 3.14153 -3.14158 -0.00000 -0.00002 -3.14158 3.14159 0.00003 0.00001 -3.14158 3.14157 -0.00002 0.00002 -3.14158 -3.14158 0.00001 -0.00001 3.14153 -3.14159 -0.00005 -0.00002 3.14158 -3.14156 0.00004 -0.00010 0.00002 0.00001 0.00002 0.00005 -0.00003 -0.00001 0.00006 0.00010 0.00005 0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00008 0.00007 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -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 -0.00032 0.00002 0.00011 0.00006 0.00019 -0.00016 -0.00011 0.00016 0.00029 0.00007 0.00010 -0.00004 -0.00003 0.00005 0.00001 0.00003 -0.00015 0.00007 0.00005 -0.00031 0.00027 0.00003 0.00001 -0.00013 0.00022 0.00004 -0.00026 -0.00015 0.00007 0.00008 0.00010 -0.00001 -0.00009 0.00009 -0.00025 0.00058 -0.00033 0.00025 -0.00018 -0.00006 -0.00007 -0.00001 0.00008 -0.00013 0.00008 0.00005 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00023 -0.00022 0.00005 0.00023 -0.00027 -0.00004 -0.00004 0.00002 -0.00000 0.00001 0.00006 -0.00001 0.00000 -0.00007 -0.00004 -0.00005 0.00003 0.00002 0.00005 -0.00002 -0.00002 -0.00006 -0.00004 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00008 0.00009 -0.00008 -0.00002 -0.00009 -0.00003 0.00005 0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00000 0.00005 0.00002 0.00001 -0.00004 -0.00004 -0.00032 0.00002 0.00011 0.00006 0.00019 -0.00016 -0.00011 0.00016 0.00029 0.00007 0.00010 -0.00004 -0.00003 0.00005 0.00001 0.00003 -0.00015 0.00007 0.00005 -0.00031 0.00027 0.00003 0.00001 -0.00013 0.00022 0.00004 -0.00026 -0.00015 0.00007 0.00008 0.00010 -0.00001 -0.00009 0.00009 -0.00025 0.00058 -0.00033 0.00025 -0.00018 -0.00006 -0.00007 -0.00001 0.00008 -0.00013 0.00008 0.00005 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00023 -0.00022 0.00005 0.00023 -0.00027 -0.00004 -0.00004 0.00002 -0.00000 0.00001 0.00006 -0.00001 0.00000 -0.00007 -0.00004 -0.00005 0.00003 0.00002 0.00005 -0.00002 -0.00002 -0.00006 -0.00004 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00008 0.00009 -0.00008 -0.00002 -0.00009 -0.00003 0.00005 0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00000 0.00005 0.00002 0.00001 -0.00004 -0.00004 2.61431 2.60825 2.72872 2.05579 2.73614 2.51056 2.57162 2.81736 2.52501 2.48784 2.74333 2.05779 2.61451 2.05603 2.67427 2.05251 2.68468 2.62970 2.05659 2.70479 2.66574 2.05540 2.05463 2.21820 2.03550 2.15714 2.09055 2.07800 2.05595 2.14924 1.79572 2.31500 2.17247 2.54086 1.86957 2.25760 2.15601 2.10790 2.02907 2.14622 2.12255 2.08118 2.07945 2.12979 1.98660 2.16680 2.12712 2.05255 2.10351 2.05786 2.08650 2.13882 2.10937 2.08722 2.08660 2.03879 2.13456 2.10983 2.07309 0.00000 -3.14159 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00000 3.14159 0.00000 -0.00000 -3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -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| 0.000104 0.000022 0.000775 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.243351e-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 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3836 1.3802 1.4439 1.0878 1.4478 1.3286 1.3609 1.4908 1.336 1.3165 1.4517 1.089 1.3836 1.088 1.4152 1.0861 1.4207 1.3915 1.0883 1.4315 1.4105 1.0877 1.0873 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 1 1 3 2 2 11 5 5 9 4 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 2 2 2 3 3 3 4 4 4 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 21 13 3 14 14 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 127.1014 116.6131 123.5923 119.7946 119.0691 117.7935 123.1374 102.881 132.6405 124.4785 145.575 107.1325 129.3178 123.5497 120.7593 116.2678 122.9728 121.6169 119.2438 119.1393 122.0353 113.819 124.1457 121.8745 117.6026 120.5229 117.9089 119.5463 122.5448 120.8586 119.5755 119.566 116.8116 122.2882 120.9002 118.7817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 1 1 14 14 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0022 -180.0013 0.0 179.9995 -0.0034 180.0004 -180.0 0.0038 180.0022 0.0026 -0.0018 179.9986 -180.0029 0.0011 0.0012 -179.9966 0.0022 -179.9994 180.0003 -0.0014 179.998 0.0006 -0.0047 -180.0049 0.0048 180.0014 -179.995 0.0015 -0.0028 179.9963 -179.9992 -0.0001 -0.0012 180.0006 179.9997 0.0015 0.0005 -179.9995 -180.0011 -0.0011 0.0009 180.0004 -179.9991 0.0004 -0.0004 179.9966 -179.9999 -0.0029 -0.001 179.9995 -179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 742.8134701988 21 21 21 1.00e+00 60 F 0.000000 1.383605 0.000000 2.406067 1.443919 0.000000 4.699364 3.604314 2.293354 0.000000 6.013247 4.840382 3.617422 1.360897 0.000000 7.256843 6.128972 4.850844 2.557490 1.316468 0.000000 7.394771 6.460152 5.053452 2.932494 2.228524 1.451656 0.000000 6.430678 5.677296 4.233520 2.542298 2.547998 2.464935 1.383556 0.000000 5.034427 4.264291 2.820387 1.490796 2.231383 2.868170 2.443305 1.415154 0.000000 4.158407 3.748667 2.432796 2.439618 3.536251 4.287270 3.764689 2.505645 1.420748 0.000000 2.767301 2.492473 1.447799 2.763626 4.094500 5.119947 4.900987 3.773326 2.458226 1.391537 0.000000 2.377135 2.855294 2.487820 4.192261 5.525953 6.531801 6.208649 4.981039 3.781857 2.475617 1.431478 0.000000 1.380216 2.474528 2.869317 5.010344 6.371005 7.504284 7.371691 6.228437 4.929753 3.756772 2.471830 1.410507 0.000000 2.182500 1.087847 2.197570 3.948002 5.008277 6.324648 6.879537 6.278711 4.899740 4.625743 3.479446 3.943123 3.459701 0.000000 8.188720 6.996069 5.793334 3.519756 2.176146 1.088958 2.245087 3.466801 3.956673 5.374988 6.170783 7.591425 8.518891 7.073143 0.000000 8.449585 7.541738 6.127861 4.019365 3.221215 2.165400 1.087979 2.176327 3.445340 4.676411 5.893850 7.148673 8.363854 7.966990 2.535898 0.000000 6.892464 6.318531 4.891451 3.517680 3.634125 3.446168 2.135915 1.086127 2.163147 2.750887 4.135514 5.129321 6.478094 7.033822 4.367333 2.506526 0.000000 4.819845 4.644749 3.433517 3.436074 4.382849 4.920461 4.104109 2.727163 2.153060 1.088278 2.158467 2.727650 4.130509 5.593314 6.000744 4.844421 2.522461 0.000000 3.368479 3.942931 3.472545 4.864030 6.131779 6.998581 6.458111 5.132386 4.142900 2.726373 2.183814 1.087653 2.164829 5.030747 8.082278 7.300086 5.048009 2.525804 0.000000 2.165720 3.450607 3.956448 6.079855 7.440636 8.551266 8.348246 7.151298 5.906888 4.648979 3.461206 2.178709 1.087254 4.346467 9.577902 9.311453 7.299170 4.846694 2.505569 0.000000 3.608218 2.374699 1.328619 1.336021 2.469871 3.770595 4.268432 3.779044 2.502489 2.827849 2.442210 3.722073 4.196987 2.614231 4.621507 5.355000 4.659605 3.916120 4.615656 5.283795 0.000000 C13H7N(2+,3) 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:3.6104,-.7394,0;2.4496,-1.4922,0;1.2044,-.7611,0;-1.0885,-.8044,0;-2.3833,-1.2233,0;-3.6456,-.8494,0;-3.6617,.6022,0;-2.4806,1.3229,0;-1.2196,.6806,0;.0246,1.3665,0;1.2386,.6863,0;2.5003,1.3626,0;3.71,.6373,0;2.4377,-2.58,0;-4.5464,-1.4612,-.0001;-4.6425,1.0729,0;-2.5214,2.4082,0;.0007,2.4545,0;2.5265,2.4499,0;4.6686,1.1502,0;.0751,-1.4609,0; 2.2995636 0.4669554 0.3881389 1 -553.480041717 2.0166 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= 2.73D-14 1.52D-09 XBig12= 2.23D+03 3.45D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.73D-14 1.52D-09 XBig12= 2.86D+02 2.94D+00. 63 vectors produced by pass 2 Test12= 2.73D-14 1.52D-09 XBig12= 1.05D+01 6.49D-01. 63 vectors produced by pass 3 Test12= 2.73D-14 1.52D-09 XBig12= 1.56D-01 8.73D-02. 63 vectors produced by pass 4 Test12= 2.73D-14 1.52D-09 XBig12= 8.17D-04 2.56D-03. 63 vectors produced by pass 5 Test12= 2.73D-14 1.52D-09 XBig12= 3.17D-06 1.69D-04. 57 vectors produced by pass 6 Test12= 2.73D-14 1.52D-09 XBig12= 1.30D-08 1.04D-05. 29 vectors produced by pass 7 Test12= 2.73D-14 1.52D-09 XBig12= 4.43D-11 4.65D-07. 3 vectors produced by pass 8 Test12= 2.73D-14 1.52D-09 XBig12= 1.66D-13 4.37D-08. 1 vectors produced by pass 9 Test12= 2.73D-14 1.52D-09 XBig12= 6.00D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.89D-15 Solved reduced A of dimension 468 with 66 vectors. Isotropic polarizability for W= 0.000000 160.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.749 -2.217 133.781 -0.000 -0.000 42.747 646.885 -9.314 285.426 -0.000 -0.000 68.451 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 0.40335 0.05479 0.03208 -0.00575 0.01018 -0.00596 0.01056 0.00021 -0.00018 0.01144 -0.01518 0.06959 0.01420 0.00560 0.00049 -0.00184 -0.00042 -0.00185 -0.00090 0.01015 0.04535 226.72024 30.79475 18.03115 -3.22962 5.71941 -3.35045 5.93708 0.12008 -0.09878 6.42838 -8.53167 39.11875 7.98185 12.51596 1.09321 -4.10126 -0.94516 -4.13809 -2.00890 22.69076 7.32688 80.89942 10.98833 6.43396 -1.15241 2.04083 -1.19552 2.11850 0.04285 -0.03525 2.29381 -3.04431 13.95854 2.84812 4.46600 0.39008 -1.46343 -0.33726 -1.47657 -0.71682 8.09663 2.61441 75.62573 10.27202 6.01454 -1.07728 1.90779 -1.11759 1.98040 0.04006 -0.03295 2.14428 -2.84586 13.04861 2.66246 4.17487 0.36465 -1.36803 -0.31527 -1.38032 -0.67010 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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 3-A -553.4800417 2.016596 0. 2.000161 5.14E-9 4.803E-5 0.1528 0.1626848 25.5493533,6.9456899,-32.4950432,24.841124,0.1275478,-0.0367461 C01 [X(C13H7N1)] -1.3640771 0.0396006 -0.0050195 0.4106037 -0.0733103 0.0014444 0.3906296 -0.1626907 0.0021353 -0.0000272 0.0004721 0.0698938 0.5236671 0.4129502 0.0002117 -0.3609334 0.3907315 -0.0022308 0.002684 0.0005398 0.0952653 -0.8830146 -0.4330056 -0.0023584 -0.5965137 -0.2307629 -0.000845 -0.0018599 -0.0002612 0.1686799 -0.1450509 -0.1982452 -0.0005436 -0.148744 -0.3468876 0.0011453 -0.0007056 0.00098 0.188261 0.4259229 0.3651151 -0.0003058 0.0592828 0.4879669 -0.0007305 0.0006561 0.0003673 0.1858384 -0.2696039 -0.2734758 -0.0004578 0.2355581 0.0241528 0.0010755 -0.0020481 -0.0007452 0.10288 0.2362795 0.0282204 0.0008307 0.353325 0.2161122 0.0004951 -0.0002186 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-0.000008492 0.000006609 0.000000803 -0.000010280 0.000012016 0.000000465 0.000010775 0.000018924 0.000002216 -0.000016276 0.000017046 -0.000000474 0.000112706 0.000039549 -0.000000089 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:1.6103,1.6883,-.0025;.9827,.4552,-.0008;-.4612,.4643,-.006;-2.424,-.7216,-.0092;-3.3349,-1.7327,-.0093;-4.6147,-2.0414,-.0129;-5.3556,-.7931,-.0194;-4.6944,.4222,-.0209;-3.2813,.498,-.0162;-2.5479,1.7148,-.0174;-1.1566,1.7342,-.0125;-.4033,2.9515,-.0137;1.007,2.9296,-.0086;1.5173,-.4922,.0041;-5.0879,-3.0222,-.0115;-6.4404,-.877,-.023;-5.2733,1.3412,-.0259;-3.1136,2.6445,-.0224;-.9253,3.9057,-.0186;1.5797,3.8538,-.0095;-1.0881,-.707,-.0045; 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:1.6103,1.6883,-.0025;.9827,.4552,-.0008;-.4612,.4643,-.006;-2.424,-.7216,-.0092;-3.3349,-1.7327,-.0093;-4.6147,-2.0414,-.0129;-5.3556,-.7931,-.0194;-4.6944,.4222,-.0209;-3.2813,.498,-.0162;-2.5479,1.7148,-.0174;-1.1566,1.7342,-.0125;-.4033,2.9515,-.0137;1.007,2.9296,-.0086;1.5173,-.4922,.0041;-5.0879,-3.0222,-.0115;-6.4404,-.877,-.023;-5.2733,1.3412,-.0259;-3.1136,2.6445,-.0224;-.9253,3.9057,-.0186;1.5797,3.8538,-.0095;-1.0881,-.707,-.0045; chk=acridine-H2.a7.q2.m3.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.a7.q2.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.a7.q2.m3.chk" Charge = 2 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 44 742.8134701988 21 21 21 1.00e+00 60 F 0.000000 1.383605 0.000000 2.406067 1.443919 0.000000 4.699364 3.604314 2.293354 0.000000 6.013247 4.840382 3.617422 1.360897 0.000000 7.256843 6.128972 4.850844 2.557490 1.316468 0.000000 7.394771 6.460152 5.053452 2.932494 2.228524 1.451656 0.000000 6.430678 5.677296 4.233520 2.542298 2.547998 2.464935 1.383556 0.000000 5.034427 4.264291 2.820387 1.490796 2.231383 2.868170 2.443305 1.415154 0.000000 4.158407 3.748667 2.432796 2.439618 3.536251 4.287270 3.764689 2.505645 1.420748 0.000000 2.767301 2.492473 1.447799 2.763626 4.094500 5.119947 4.900987 3.773326 2.458226 1.391537 0.000000 2.377135 2.855294 2.487820 4.192261 5.525953 6.531801 6.208649 4.981039 3.781857 2.475617 1.431478 0.000000 1.380216 2.474528 2.869317 5.010344 6.371005 7.504284 7.371691 6.228437 4.929753 3.756772 2.471830 1.410507 0.000000 2.182500 1.087847 2.197570 3.948002 5.008277 6.324648 6.879537 6.278711 4.899740 4.625743 3.479446 3.943123 3.459701 0.000000 8.188720 6.996069 5.793334 3.519756 2.176146 1.088958 2.245087 3.466801 3.956673 5.374988 6.170783 7.591425 8.518891 7.073143 0.000000 8.449585 7.541738 6.127861 4.019365 3.221215 2.165400 1.087979 2.176327 3.445340 4.676411 5.893850 7.148673 8.363854 7.966990 2.535898 0.000000 6.892464 6.318531 4.891451 3.517680 3.634125 3.446168 2.135915 1.086127 2.163147 2.750887 4.135514 5.129321 6.478094 7.033822 4.367333 2.506526 0.000000 4.819845 4.644749 3.433517 3.436074 4.382849 4.920461 4.104109 2.727163 2.153060 1.088278 2.158467 2.727650 4.130509 5.593314 6.000744 4.844421 2.522461 0.000000 3.368479 3.942931 3.472545 4.864030 6.131779 6.998581 6.458111 5.132386 4.142900 2.726373 2.183814 1.087653 2.164829 5.030747 8.082278 7.300086 5.048009 2.525804 0.000000 2.165720 3.450607 3.956448 6.079855 7.440636 8.551266 8.348246 7.151298 5.906888 4.648979 3.461206 2.178709 1.087254 4.346467 9.577902 9.311453 7.299170 4.846694 2.505569 0.000000 3.608218 2.374699 1.328619 1.336021 2.469871 3.770595 4.268432 3.779044 2.502489 2.827849 2.442210 3.722073 4.196987 2.614231 4.621507 5.355000 4.659605 3.916120 4.615656 5.283795 0.000000 C13H7N(2+,3) 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:3.6104,-.7394,0;2.4496,-1.4922,0;1.2044,-.7611,0;-1.0885,-.8044,0;-2.3833,-1.2233,0;-3.6456,-.8494,0;-3.6617,.6022,0;-2.4806,1.3229,0;-1.2196,.6806,0;.0246,1.3665,0;1.2386,.6863,0;2.5003,1.3626,0;3.71,.6373,0;2.4377,-2.58,0;-4.5464,-1.4612,-.0001;-4.6425,1.0729,0;-2.5214,2.4082,0;.0007,2.4545,0;2.5265,2.4499,0;4.6686,1.1502,0;.0751,-1.4609,0; 2.2995636 0.4669554 0.3881389 18 -553.628058011 2.0170 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 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-0.016 0.044 -14.92 -8.541 23.461 -5.324 -3.048 8.372 -4.977 -2.849 7.826 14 H 1 1.0E-4 1.0E-4 1.0 0.3326 0.9431 -1.0E-4 0.9431 -0.3326 -1.0E-4 -0.002 -0.0 0.002 -1.053 -0.018 1.071 -0.376 -0.006 0.382 -0.351 -0.006 0.357 15 H 1 0.3308 0.9437 0.0 -0.0 0.0 1.0 0.9437 -0.3308 0.0 -0.0083 -0.0013 0.0096 -4.426 -0.707 5.133 -1.579 -0.252 1.832 -1.476 -0.236 1.712 16 H 1 -0.0 -0.0 1.0 0.9823 -0.1871 0.0 0.1871 0.9823 0.0 -0.0028 -0.0 0.0028 -1.497 -0.006 1.503 -0.534 -0.002 0.536 -0.499 -0.002 0.501 17 H 1 -0.001 -2.0E-4 1.0 0.9838 0.1793 0.0011 -0.1793 0.9838 -0.0 -0.0045 -0.0044 0.0089 -2.401 -2.337 4.738 -0.857 -0.834 1.691 -0.801 -0.78 1.58 18 H 1 0.9984 0.0569 0.0 -0.0 0.0 1.0 -0.0569 0.9984 -0.0 -0.0237 -0.0091 0.0328 -12.64 -4.862 17.502 -4.51 -1.735 6.245 -4.216 -1.622 5.838 19 H 1 -0.0 0.0 1.0 0.7643 -0.6448 0.0 0.6448 0.7643 -0.0 -0.016 -0.0094 0.0254 -8.523 -5.019 13.542 -3.041 -1.791 4.832 -2.843 -1.674 4.517 20 H 1 -2.9237 1.7948 -0.0001 3.4306 24.8013 -46.1181 -76.7966 5.9248 0.0003 0.0001 57.5057 -13.4136 -44.0921 5.9248 0.0003 0.0001 -85.8235 17.6030 -0.0001 -2.0022 1.4320 -0.0021 0.9900 -1.0554 -0.0007 -0.0018 -1198.8350 -492.3573 -79.2019 160.4644 0.0081 -1.5060 -0.0005 0.0004 0.0001 -348.1680 -508.4363 -124.2829 0.0047 0.0011 1.2699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ16 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.a7.q2.m3 2 3 Version=EM64L-G16RevB.01 State=3-A HF=-553.628058 S2=2.016955 S2-1=0. S2A=2.000169 RMSD=4.801e-09 Dipole=-1.3492483,0.0350031,-0.0049513 Quadrupole=25.7058308,7.0750131,-32.7808439,25.0532494,0.1284442,-0.0373157 PG=C01 [X(C13H7N1)] 0 1.6103495536 1.6882730704 -0.0025392172 0 0.9827221775 0.4552108437 -0.0008392714 0 -0.4611585889 0.4643458589 -0.0060468394 0 -2.424041758 -0.7216362595 -0.0092197082 0 -3.3349275123 -1.73273918 -0.0092578269 0 -4.6146937054 -2.0414043961 -0.0128609953 0 -5.355647089 -0.793105849 -0.0193890827 0 -4.6944429214 0.4222267724 -0.0209140456 0 -3.2813268003 0.4979890637 -0.0161558492 0 -2.5479457028 1.7148195285 -0.0174177938 0 -1.1565524992 1.7341909956 -0.0125343702 0 -0.4033401289 2.9514824018 -0.0137178272 0 1.0069876249 2.9296080401 -0.0086384798 0 1.5172676435 -0.4922315984 0.0040579399 0 -5.0879253348 -3.0221589046 -0.0114984308 0 -6.4403777993 -0.8770442097 -0.0229726761 0 -5.2733312133 1.3412128751 -0.0258984757 0 -3.1136470714 2.6445008548 -0.022383783 0 -0.925265483 3.9057141726 -0.0186464966 0 1.5797483606 3.8537652911 -0.0095416755 0 -1.0881084021 -0.7070468013 -0.0045340953