Gaussian 16 GINC-BELVIS18 ZGHIDA anthracene-H2+.a3.q1.m2 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 46 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C14H8)] C1[X(C14H8)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-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;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-H2+.a3.q1.m2.gjf-169171/Gau-1971.inp" -scrdir="/temporal/zghida/anthracene-H2+.a3.q1.m2.gjf-169171/" chk=anthracene-H2+.a3.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 anthracene-H2+.a3.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 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 9 18 10 19 11 12 20 13 14 21 22 1.3646 1.4258 1.1 1.4328 1.3991 1.4287 1.3991 1.101 1.4328 1.4288 1.3646 1.1005 1.4258 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 120.4489 120.9732 118.5779 120.7675 121.7035 118.7822 119.5142 120.9763 119.5252 119.4985 121.7006 119.5092 118.7901 120.7635 118.0813 121.155 120.4466 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 17 6 6 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 13 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 8 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 -179.9865 0.065 179.9003 -0.0317 -0.1515 179.9164 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 -0.021 179.996 179.7643 -0.0524 -0.2525 179.9308 -179.8326 0.0609 0.1839 -179.9227 0.1607 179.9717 0.0013 179.9091 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 738.1452762026 22 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01756 0.01768 0.01778 0.01822 0.01835 0.01907 0.01930 0.01949 0.02001 0.02030 0.02080 0.02100 0.02100 0.02101 0.02109 0.02180 0.02222 0.02319 0.02355 0.12417 0.15946 0.16000 0.16000 0.16000 0.16010 0.16031 0.16070 0.19916 0.22227 0.22419 0.22879 0.23440 0.23968 0.24565 0.24797 0.24992 0.32710 0.33579 0.33599 0.33608 0.33635 0.33661 0.33684 0.33740 0.35226 0.36586 0.38688 0.39027 0.39956 0.40231 0.41081 0.41503 0.41861 0.44501 0.45764 0.46546 0.49956 0.50128 0.51743 0.52620 -1.11040583e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.59709 2.66658 2.05165 2.63857 2.65953 2.73881 2.66642 2.05189 2.68826 2.73002 2.58923 2.05288 2.62002 2.63754 2.05130 2.67930 2.05311 2.66579 2.66235 2.05446 2.67368 2.63625 2.05179 2.05115 2.04250 2.13074 2.10994 2.20489 2.17215 2.01949 2.09155 2.11525 2.07920 2.08873 2.12442 2.08333 2.07543 2.04118 2.10420 2.13780 2.21339 2.03783 2.13122 2.11413 2.10538 2.09427 2.08354 2.09316 2.07879 2.11123 2.12844 2.07749 2.07726 2.06901 2.07942 2.13476 2.11664 2.07838 2.08816 2.10343 2.08652 2.09324 0.00000 3.14159 -0.00001 3.14159 3.14159 -0.00000 -3.14159 0.00000 -3.14159 -0.00000 0.00001 -3.14159 3.14159 -0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00002 -0.00000 -3.14158 3.14158 -0.00001 -0.00001 3.14158 0.00002 3.14159 -0.00001 3.14158 -0.00000 -3.14158 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00001 3.14159 -3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00002 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00000 0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00003 -0.00000 -0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00009 -0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00003 -0.00007 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00001 -0.00007 -0.00012 0.00011 -0.00005 0.00000 -0.00011 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00006 -0.00002 -0.00003 -0.00009 0.00001 -0.00007 -0.00000 0.00000 -0.00003 0.00011 -0.00017 0.00007 -0.00012 -0.00004 0.00006 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00010 0.00001 -0.00011 -0.00014 0.00007 0.00005 -0.00012 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00006 -0.00003 -0.00001 0.00011 -0.00010 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00009 -0.00008 0.00003 0.00006 0.00004 -0.00006 0.00013 -0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00000 -0.00015 0.00004 -0.00001 0.00003 0.00005 -0.00000 0.00001 0.00007 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00008 -0.00007 0.00002 -0.00003 0.00000 0.00012 -0.00003 -0.00009 -0.00020 0.00010 -0.00012 0.00001 0.00009 -0.00009 0.00000 -0.00011 -0.00001 0.00012 0.00003 -0.00001 -0.00002 -0.00000 -0.00003 0.00004 0.00007 -0.00013 0.00006 -0.00005 -0.00007 0.00012 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00009 -0.00012 0.00002 -0.00001 -0.00008 0.00005 0.00007 -0.00001 -0.00011 -0.00000 0.00004 0.00002 0.00001 -0.00018 -0.00000 -0.00006 0.00000 0.00002 -0.00010 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00013 -0.00023 0.00010 -0.00012 -0.00004 0.00005 -0.00000 -0.00000 0.00010 -0.00010 0.00003 -0.00001 -0.00002 0.00022 -0.00002 -0.00020 -0.00034 0.00018 -0.00007 -0.00011 0.00007 -0.00013 0.00006 -0.00011 -0.00002 0.00013 0.00002 -0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00004 -0.00007 0.00003 -0.00006 0.00004 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 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 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 2.59717 2.66647 2.05167 2.63856 2.65945 2.73886 2.66649 2.05189 2.68815 2.73001 2.58927 2.05290 2.62003 2.63736 2.05130 2.67924 2.05311 2.66580 2.66226 2.05447 2.67368 2.63625 2.05179 2.05114 2.04263 2.13051 2.11004 2.20476 2.17210 2.01953 2.09155 2.11525 2.07931 2.08863 2.12445 2.08332 2.07541 2.04140 2.10418 2.13761 2.21305 2.03801 2.13115 2.11403 2.10545 2.09414 2.08360 2.09305 2.07878 2.11136 2.12846 2.07749 2.07724 2.06901 2.07939 2.13478 2.11668 2.07831 2.08819 2.10337 2.08655 2.09327 -0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00000 -3.14159 0.00000 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 -3.14158 -0.00001 0.00001 3.14158 3.14159 -0.00000 -0.00000 3.14159 -0.00001 -3.14159 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.000337 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.539489e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 9 18 10 19 11 12 20 13 14 21 22 1.3743 1.4111 1.0857 1.3963 1.4074 1.4493 1.411 1.0858 1.4226 1.4447 1.3702 1.0863 1.3865 1.3957 1.0855 1.4178 1.0865 1.4107 1.4089 1.0872 1.4149 1.395 1.0858 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 117.0268 122.0823 120.8909 126.3307 124.455 115.7081 119.8369 121.1951 119.1294 119.6755 121.7205 119.3663 118.9133 116.9511 120.5618 122.487 126.818 116.759 122.11 121.131 120.6292 119.9929 119.3779 119.9294 119.1061 120.9645 121.9504 119.0313 119.0183 118.5453 119.1423 122.3125 121.2746 119.0824 119.643 120.5175 119.5486 119.9339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 17 6 6 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 8 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 0.0002 -180.0 -0.0003 -180.0003 179.9998 -0.0001 -179.9996 0.0001 180.0001 -0.0002 0.0004 -179.9999 179.9997 -0.0003 -0.0005 179.9995 -179.9999 0.0002 0.0004 -179.9995 -180.0001 0.001 -0.0002 180.0009 179.9993 -0.0006 -0.0006 179.9995 0.0009 -180.0002 -0.0007 -180.0005 -0.0001 -179.9996 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0.0 -0.0 1.0 -0.0078 1.0 0.0 -0.6123 -0.2536 0.8659 -82.159 -34.031 116.19 -29.316 -12.143 41.46 -27.405 -11.352 38.757 2 C 13 0.0 -0.0 1.0 0.5874 0.8093 -0.0 0.8093 -0.5874 -0.0 -0.1279 0.0013 0.1266 -17.164 0.178 16.986 -6.125 0.063 6.061 -5.725 0.059 5.666 3 C 13 -0.2945 0.9556 0.0 0.9556 0.2945 -0.0 0.0 -0.0 1.0 -0.1722 -0.1403 0.3125 -23.111 -18.82 41.932 -8.247 -6.716 14.962 -7.709 -6.278 13.987 4 C 13 0.8636 0.5042 -0.0 0.0 0.0 1.0 -0.5042 0.8636 0.0 -0.0346 -0.0247 0.0593 -4.642 -3.32 7.962 -1.656 -1.185 2.841 -1.548 -1.107 2.656 5 C 13 0.9261 -0.3773 -0.0 0.3773 0.9261 -0.0 0.0 0.0 1.0 -0.1796 -0.0709 0.2504 -24.096 -9.51 33.606 -8.598 -3.393 11.991 -8.038 -3.172 11.21 6 C 13 0.8703 0.4926 -0.0 0.0 0.0 1.0 -0.4926 0.8703 -0.0 -0.9817 0.4598 0.5219 -131.732 61.702 70.03 -47.005 22.017 24.988 -43.941 20.582 23.359 7 C 13 0.1931 0.9812 -0.0 0.9812 -0.1931 -0.0 0.0 0.0 1.0 -0.12 3.0E-4 0.1197 -16.104 0.036 16.068 -5.746 0.013 5.733 -5.372 0.012 5.36 8 C 13 0.8106 0.5856 0.0 -0.5856 0.8106 -0.0 -0.0 0.0 1.0 -0.1209 -0.0302 0.1512 -16.226 -4.058 20.284 -5.79 -1.448 7.238 -5.413 -1.354 6.766 9 C 13 -0.0 -0.0 1.0 0.5297 0.8482 0.0 0.8482 -0.5297 0.0 -0.0193 0.0027 0.0166 -2.59 0.366 2.224 -0.924 0.131 0.794 -0.864 0.122 0.742 10 C 13 0.7038 0.7104 -0.0 0.7104 -0.7038 0.0 -0.0 0.0 1.0 -0.152 -0.1269 0.2789 -20.402 -17.028 37.43 -7.28 -6.076 13.356 -6.805 -5.68 12.485 11 C 13 -0.0 0.0 1.0 0.9915 0.1302 0.0 -0.1302 0.9915 -0.0 -0.0629 -0.0144 0.0773 -8.441 -1.928 10.369 -3.012 -0.688 3.7 -2.816 -0.643 3.459 12 C 13 0.9706 0.2405 0.0 -0.2405 0.9706 0.0 -0.0 -0.0 1.0 -0.0768 -0.0647 0.1415 -10.309 -8.685 18.994 -3.679 -3.099 6.777 -3.439 -2.897 6.336 13 C 13 0.9978 -0.066 0.0 0.066 0.9978 -1.0E-4 0.0 1.0E-4 1.0 -0.0687 0.0321 0.0366 -9.221 4.304 4.917 -3.29 1.536 1.755 -3.076 1.436 1.64 14 C 13 -0.0 0.0 1.0 -0.0556 0.9985 -0.0 0.9985 0.0556 -0.0 -0.0153 -0.0145 0.0297 -8.157 -7.712 15.869 -2.911 -2.752 5.663 -2.721 -2.573 5.293 15 H 1 0.9558 -0.294 -0.0 0.0 -0.0 1.0 0.294 0.9558 0.0 -0.0113 -0.0092 0.0205 -6.017 -4.933 10.95 -2.147 -1.76 3.907 -2.007 -1.645 3.652 16 H 1 0.7867 -0.6173 0.0 0.0 0.0 1.0 0.6173 0.7867 -0.0 -0.0221 0.0083 0.0138 -11.798 4.436 7.362 -4.21 1.583 2.627 -3.935 1.48 2.456 17 H 1 -0.2408 0.9706 -0.0 0.0 0.0 1.0 0.9706 0.2408 -0.0 -0.0256 0.0103 0.0153 -13.672 5.496 8.176 -4.879 1.961 2.917 -4.56 1.833 2.727 18 H 1 0.8349 0.5504 -0.0 -0.5504 0.8349 -1.0E-4 -1.0E-4 1.0E-4 1.0 -0.004 0.0018 0.0022 -2.118 0.934 1.184 -0.756 0.333 0.422 -0.707 0.312 0.395 19 H 1 0.9951 0.0987 0.0 -0.0 0.0 1.0 -0.0987 0.9951 -0.0 -0.0183 -0.0041 0.0224 -9.748 -2.19 11.939 -3.478 -0.782 4.26 -3.252 -0.731 3.982 20 H 1 0.9973 0.0737 0.0 -0.0 -0.0 1.0 -0.0737 0.9973 0.0 -0.0099 -0.0057 0.0156 -5.271 -3.057 8.328 -1.881 -1.091 2.971 -1.758 -1.02 2.778 21 H 1 0.9296 1.3226 0.0000 1.6166 -28.9370 -56.3059 -80.1410 -0.7964 0.0000 -0.0000 26.1910 -1.1779 -25.0131 -0.7964 0.0000 -0.0000 45.0684 8.8455 0.0000 -5.3747 20.5454 -0.0000 0.3945 0.5177 0.0001 0.0005 -2084.7878 -574.3814 -81.1595 -80.9323 0.0010 21.8204 -0.0004 0.0001 -0.0000 -489.0583 -535.7183 -136.8276 0.0001 0.0002 -0.2833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -537.9108555 1.779802 0. 0.852558 8.884E-9 3.422E-5 14.7608694,3.8353474,-18.5962168,8.6035457,0.0943083,-0.0250478 C01 [X(C14H8)] 0.0515076 0.6339261 -0.0013683 -0.000037679 0.000092230 -0.000000132 -0.000006346 -0.000065264 0.000000070 -0.000005049 -0.000005002 0.000000407 0.000072606 0.000027452 -0.000000205 -0.000041206 -0.000048124 -0.000000095 0.000024646 0.000099184 0.000001197 -0.000055172 -0.000073575 -0.000000774 0.000085461 0.000097549 0.000000065 -0.000014242 -0.000090532 0.000000963 -0.000029780 0.000025839 -0.000000425 0.000048433 -0.000004118 -0.000000963 -0.000051198 0.000011521 -0.000000051 0.000017197 -0.000005258 0.000000295 0.000024055 -0.000015581 -0.000000095 0.000003746 -0.000019998 0.000000055 -0.000013887 -0.000003407 0.000000120 -0.000007029 -0.000008300 -0.000000596 0.000003042 -0.000000538 0.000000036 -0.000010525 -0.000006010 -0.000000156 0.000000065 0.000002635 0.000000497 -0.000007017 -0.000006714 -0.000000175 -0.000000122 -0.000003990 -0.000000035 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7077,1.7388,-.0024;.9828,.5712,-.002;-.4091,.4616,-.0065;-1.1119,-.7577,-.006;-2.5225,-.7883,-.0108;-3.2441,-2.0142,-.0103;-4.6117,-1.9299,-.0152;-5.3726,-.7709,-.0207;-4.6758,.4384,-.0212;-3.258,.4551,-.0164;-2.5466,1.6732,-.0169;-1.1383,1.7141,-.0121;-.417,2.9313,-.0126;.9779,2.9465,-.0078;2.7934,1.7435,.0014;-.554,-1.6893,-.0018;-2.7182,-2.9648,-.0061;-6.4579,-.7932,-.0244;-5.2199,1.3788,-.0254;-3.1013,2.6082,-.0211;-.9643,3.8691,-.0168;1.5093,3.893,-.0083; Gaussian 16 GINC-BELVIS18 ZGHIDA anthracene-H2+.a3.q1.m2 EM64L-G16RevB.01 60 C1[X(C14H8)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7077,1.7388,-.0024;.9828,.5712,-.002;-.4091,.4616,-.0065;-1.1119,-.7577,-.006;-2.5225,-.7883,-.0108;-3.2441,-2.0142,-.0103;-4.6117,-1.9299,-.0152;-5.3726,-.7709,-.0207;-4.6758,.4384,-.0212;-3.258,.4551,-.0164;-2.5466,1.6732,-.0169;-1.1383,1.7141,-.0121;-.417,2.9313,-.0126;.9779,2.9465,-.0078;2.7934,1.7435,.0014;-.554,-1.6893,-.0018;-2.7182,-2.9648,-.0061;-6.4579,-.7932,-.0244;-5.2199,1.3788,-.0254;-3.1013,2.6082,-.0211;-.9643,3.8691,-.0168;1.5093,3.893,-.0083; anthracene-H2+.a3.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 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 9 18 10 19 11 12 20 13 14 21 22 1.3743 1.4111 1.0857 1.3963 1.4074 1.4493 1.411 1.0858 1.4226 1.4447 1.3702 1.0863 1.3865 1.3957 1.0855 1.4178 1.0865 1.4107 1.4089 1.0872 1.4149 1.395 1.0858 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 117.0268 122.0823 120.8909 126.3307 124.455 115.7081 119.8369 121.1951 119.1294 119.6755 121.7205 119.3663 118.9133 116.9511 120.5618 122.487 126.818 116.759 122.11 121.131 120.6292 119.9929 119.3779 119.9294 119.1061 120.9645 121.9504 119.0313 119.0183 118.5453 119.1423 122.3125 121.2746 119.0824 119.643 120.5175 119.5486 119.9339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 17 6 6 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 13 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 8 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 0.0002 180.0 -0.0003 179.9997 179.9998 -0.0001 -179.9996 0.0001 -179.9999 -0.0002 0.0004 -179.9999 179.9997 -0.0003 -0.0005 179.9995 -179.9999 0.0002 0.0004 -179.9995 179.9999 0.001 -0.0002 -179.9991 179.9993 -0.0006 -0.0006 179.9995 0.0009 179.9998 -0.0007 179.9995 -0.0001 -179.9996 179.9997 0.0003 0.0007 -179.9993 -179.9998 0.0001 0.0004 179.9996 -179.9995 -0.0003 0.0001 -179.9999 -179.9991 0.0009 0.0001 -179.9996 -179.9999 0.0004 0.0002 -179.9999 179.9999 -0.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01248 0.01348 0.01415 0.01481 0.01584 0.01693 0.01797 0.01911 0.02047 0.02091 0.02208 0.02245 0.02443 0.02581 0.02623 0.02785 0.03008 0.03154 0.03176 0.10896 0.11010 0.11152 0.11654 0.11805 0.12049 0.12337 0.12583 0.16148 0.17178 0.17713 0.18593 0.18936 0.19349 0.19822 0.19874 0.20114 0.25766 0.28294 0.30238 0.31317 0.34432 0.35472 0.35977 0.36001 0.36099 0.36243 0.36273 0.36339 0.36486 0.36528 0.36892 0.40661 0.41429 0.41928 0.43153 0.45306 0.45796 0.46463 0.49235 0.50250 Angle between quadratic step and forces= 24.18 degrees. 1 2 0.00008537 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.59709 2.66658 2.05165 2.63857 2.65953 2.73881 2.66642 2.05189 2.68826 2.73002 2.58923 2.05288 2.62002 2.63754 2.05130 2.67930 2.05311 2.66579 2.66235 2.05446 2.67368 2.63625 2.05179 2.05115 2.04250 2.13074 2.10994 2.20489 2.17215 2.01949 2.09155 2.11525 2.07920 2.08873 2.12442 2.08333 2.07543 2.04118 2.10420 2.13780 2.21339 2.03783 2.13122 2.11413 2.10538 2.09427 2.08354 2.09316 2.07879 2.11123 2.12844 2.07749 2.07726 2.06901 2.07942 2.13476 2.11664 2.07838 2.08816 2.10343 2.08652 2.09324 0.00000 3.14159 -0.00001 3.14159 3.14159 -0.00000 -3.14159 0.00000 -3.14159 -0.00000 0.00001 -3.14159 3.14159 -0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00002 -0.00000 -3.14158 3.14158 -0.00001 -0.00001 3.14158 0.00002 3.14159 -0.00001 3.14158 -0.00000 -3.14158 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00001 3.14159 -3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00002 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00000 0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00003 -0.00000 -0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00009 -0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00003 -0.00007 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00013 0.00002 -0.00003 -0.00008 0.00005 0.00011 -0.00001 -0.00014 0.00001 0.00006 0.00002 0.00004 -0.00022 0.00000 -0.00006 0.00000 0.00001 -0.00011 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00013 -0.00027 0.00014 -0.00012 -0.00005 0.00004 0.00001 -0.00002 0.00015 -0.00012 -0.00001 -0.00000 0.00001 0.00021 -0.00001 -0.00020 -0.00036 0.00019 -0.00010 -0.00009 0.00008 -0.00015 0.00007 -0.00013 -0.00002 0.00015 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00011 0.00006 -0.00006 0.00003 0.00004 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00012 -0.00013 0.00002 -0.00003 -0.00008 0.00005 0.00011 -0.00001 -0.00014 0.00001 0.00006 0.00002 0.00004 -0.00022 0.00000 -0.00006 0.00000 0.00001 -0.00011 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00013 -0.00027 0.00014 -0.00012 -0.00005 0.00004 0.00001 -0.00002 0.00015 -0.00012 -0.00001 -0.00000 0.00001 0.00021 -0.00001 -0.00020 -0.00036 0.00019 -0.00010 -0.00009 0.00008 -0.00015 0.00007 -0.00013 -0.00002 0.00015 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00011 0.00006 -0.00006 0.00003 0.00004 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 2.59720 2.66645 2.05167 2.63854 2.65945 2.73886 2.66653 2.05188 2.68812 2.73003 2.58928 2.05290 2.62005 2.63733 2.05130 2.67924 2.05311 2.66580 2.66225 2.05447 2.67368 2.63626 2.05179 2.05113 2.04263 2.13047 2.11009 2.20477 2.17210 2.01953 2.09156 2.11523 2.07935 2.08861 2.12442 2.08333 2.07544 2.04139 2.10419 2.13760 2.21303 2.03802 2.13112 2.11404 2.10546 2.09412 2.08361 2.09303 2.07878 2.11138 2.12845 2.07748 2.07725 2.06902 2.07940 2.13476 2.11668 2.07827 2.08823 2.10336 2.08654 2.09328 -0.00000 3.14159 -0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 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 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.000352 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.483565e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 9 18 10 19 11 12 20 13 14 21 22 1.3743 1.4111 1.0857 1.3963 1.4074 1.4493 1.411 1.0858 1.4226 1.4447 1.3702 1.0863 1.3865 1.3957 1.0855 1.4178 1.0865 1.4107 1.4089 1.0872 1.4149 1.395 1.0858 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 117.0268 122.0823 120.8909 126.3307 124.455 115.7081 119.8369 121.1951 119.1294 119.6755 121.7205 119.3663 118.9133 116.9511 120.5618 122.487 126.818 116.759 122.11 121.131 120.6292 119.9929 119.3779 119.9294 119.1061 120.9645 121.9504 119.0313 119.0183 118.5453 119.1423 122.3125 121.2746 119.0824 119.643 120.5175 119.5486 119.9339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 17 6 6 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 8 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 0.0002 180.0 -0.0003 179.9997 179.9998 -0.0001 -179.9996 0.0001 180.0001 -0.0002 0.0004 -179.9999 179.9997 -0.0003 -0.0005 179.9995 -179.9999 0.0002 0.0004 180.0005 179.9999 0.001 -0.0002 -179.9991 179.9993 -0.0006 -0.0006 179.9995 0.0009 -180.0002 -0.0007 179.9995 -0.0001 -179.9996 179.9997 0.0003 0.0007 -179.9993 -179.9998 0.0001 0.0004 179.9996 180.0005 -0.0003 0.0001 -179.9999 180.0009 0.0009 0.0001 180.0004 180.0001 0.0004 0.0002 -179.9999 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 250 A 250 A 250 448 250 46 45 737.2974035622 22 22 22 1.00e+00 60 F 0.000000 1.374318 0.000000 2.472251 1.396269 0.000000 3.765960 2.480673 1.407364 0.000000 4.927550 3.759749 2.455346 1.411009 0.000000 6.213341 4.954952 3.763922 2.474947 1.422565 0.000000 7.307091 6.128131 4.835373 3.690901 2.380724 1.370160 0.000000 7.511970 6.495648 5.114268 4.260814 2.850167 2.465042 1.386453 0.000000 6.514572 5.660183 4.266724 3.759299 2.478142 2.839899 2.369142 1.395728 0.000000 5.128968 4.242485 2.848940 2.465208 1.444662 2.469410 2.742376 2.444322 1.417826 0.000000 4.254775 3.697500 2.456995 2.822802 2.461642 3.752884 4.152978 3.736388 2.461371 1.410673 0.000000 2.846114 2.409509 1.449316 2.472011 2.859724 4.281949 5.034188 4.909678 3.760465 2.465424 1.408856 0.000000 2.436512 2.744093 2.469714 3.753923 4.274158 5.696570 6.420772 6.185836 4.934727 3.768664 2.473396 1.414851 0.000000 1.411095 2.375374 2.845812 4.253088 5.118775 6.514202 7.417752 7.358605 6.185067 4.914315 3.747447 2.448937 1.395044 0.000000 1.085686 2.156957 3.449525 4.637580 5.888022 7.111412 8.266124 8.544366 7.582314 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5.573488 7.055297 7.205339 4.930685 2.481229 0.000000 2.163332 3.363295 3.931230 5.338506 6.178158 7.582223 8.448191 8.313408 7.084421 5.877600 4.623544 3.428875 2.153014 1.085420 2.503809 5.951390 8.056053 9.243203 7.183519 4.786234 2.473683 0.000000 C14H8(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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.6678,-.7458,0;2.4512,-1.3849,0;1.1958,-.7737,0;-.0281,-1.4686,0;-1.2596,-.7798,0;-2.5031,-1.4708,0;-3.6391,-.7048,0;-3.7076,.6799,0;-2.4939,1.3691,0;-1.2633,.6649,0;-.0325,1.3542,0;1.2021,.6756,0;2.4408,1.3592,0;3.651,.6652,0;4.6061,-1.292,0;-.0194,-2.5543,0;-2.5315,-2.5567,0;-4.6544,1.2108,0;-2.4862,2.4555,0;-.0368,2.4414,0;2.4445,2.445,0;4.5888,1.2117,0; 2.2349331 0.4617380 0.3826768 1 -537.910855482 1.7798 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=993063624. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 2.09D+03 3.57D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 2.42D+02 2.99D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 1.15D+01 6.95D-01. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 1.43D-01 1.01D-01. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 8.87D-04 2.92D-03. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 3.70D-06 1.62D-04. 60 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 1.25D-08 8.00D-06. 23 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 4.43D-11 4.91D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 1.58D-13 3.23D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.45D-09 XBig12= 5.54D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 483 with 69 vectors. Isotropic polarizability for W= 0.000000 167.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.257 -0.852 144.255 0.000 0.000 44.004 611.910 -1.041 285.718 -0.000 0.000 70.645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 0.00805 0.37571 -0.00357 0.04773 -0.05355 0.00597 -0.37168 -0.00940 -0.02486 -0.00502 0.03434 0.02040 0.01026 0.03785 0.01065 -0.00468 -0.01407 -0.01142 -0.00526 -0.00225 -0.00147 0.00258 9.04886 422.37200 -4.01894 53.66297 -60.20395 6.71339 -417.84170 -10.56908 -27.94701 -5.64239 38.60645 22.93802 11.53403 42.54528 47.61917 -20.92567 -62.87761 -51.02436 -23.49152 -10.05509 -6.57803 11.51945 3.22886 150.71283 -1.43406 19.14828 -21.48227 2.39550 -149.09631 -3.77131 -9.97219 -2.01334 13.77574 8.18485 4.11563 15.18122 16.99171 -7.46680 -22.43629 -18.20676 -8.38236 -3.58791 -2.34720 4.11042 3.01838 140.88813 -1.34057 17.90004 -20.08187 2.23935 -139.37699 -3.52546 -9.32212 -1.88210 12.87773 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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) 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7077,1.7388,-.0024;.9828,.5712,-.002;-.4091,.4616,-.0065;-1.1119,-.7577,-.006;-2.5225,-.7883,-.0108;-3.2441,-2.0142,-.0103;-4.6117,-1.9299,-.0152;-5.3726,-.7709,-.0207;-4.6758,.4384,-.0212;-3.258,.4551,-.0164;-2.5466,1.6732,-.0169;-1.1383,1.7141,-.0121;-.417,2.9313,-.0126;.9779,2.9465,-.0078;2.7934,1.7435,.0014;-.554,-1.6893,-.0018;-2.7182,-2.9648,-.0061;-6.4579,-.7932,-.0244;-5.2199,1.3788,-.0254;-3.1013,2.6082,-.0211;-.9643,3.8691,-.0168;1.5093,3.893,-.0083; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C14H8)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7077,1.7388,-.0024;.9828,.5712,-.002;-.4091,.4616,-.0065;-1.1119,-.7577,-.006;-2.5225,-.7883,-.0108;-3.2441,-2.0142,-.0103;-4.6117,-1.9299,-.0152;-5.3726,-.7709,-.0207;-4.6758,.4384,-.0212;-3.258,.4551,-.0164;-2.5466,1.6732,-.0169;-1.1383,1.7141,-.0121;-.417,2.9313,-.0126;.9779,2.9465,-.0078;2.7934,1.7435,.0014;-.554,-1.6893,-.0018;-2.7182,-2.9648,-.0061;-6.4579,-.7932,-.0244;-5.2199,1.3788,-.0254;-3.1013,2.6082,-.0211;-.9643,3.8691,-.0168;1.5093,3.893,-.0083; chk=anthracene-H2+.a3.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 anthracene-H2+.a3.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.a3.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 46 45 737.2974035622 22 22 22 1.00e+00 60 F 0.000000 1.374318 0.000000 2.472251 1.396269 0.000000 3.765960 2.480673 1.407364 0.000000 4.927550 3.759749 2.455346 1.411009 0.000000 6.213341 4.954952 3.763922 2.474947 1.422565 0.000000 7.307091 6.128131 4.835373 3.690901 2.380724 1.370160 0.000000 7.511970 6.495648 5.114268 4.260814 2.850167 2.465042 1.386453 0.000000 6.514572 5.660183 4.266724 3.759299 2.478142 2.839899 2.369142 1.395728 0.000000 5.128968 4.242485 2.848940 2.465208 1.444662 2.469410 2.742376 2.444322 1.417826 0.000000 4.254775 3.697500 2.456995 2.822802 2.461642 3.752884 4.152978 3.736388 2.461371 1.410673 0.000000 2.846114 2.409509 1.449316 2.472011 2.859724 4.281949 5.034188 4.909678 3.760465 2.465424 1.408856 0.000000 2.436512 2.744093 2.469714 3.753923 4.274158 5.696570 6.420772 6.185836 4.934727 3.768664 2.473396 1.414851 0.000000 1.411095 2.375374 2.845812 4.253088 5.118775 6.514202 7.417752 7.358605 6.185067 4.914315 3.747447 2.448937 1.395044 0.000000 1.085686 2.156957 3.449525 4.637580 5.888022 7.111412 8.266124 8.544366 7.582314 6.187052 5.340409 3.931793 3.423080 2.177838 0.000000 4.106938 2.733409 2.155786 1.085814 2.164943 2.709685 4.064818 4.905386 4.638553 3.451160 3.908600 3.453218 4.622643 4.882376 4.794705 0.000000 6.458444 5.118613 4.131797 2.729681 2.185262 1.086335 2.157865 3.443716 3.926027 3.462245 4.641184 4.938407 6.329210 6.971681 7.248799 2.512061 0.000000 8.549167 7.564825 6.177593 5.346185 3.935392 3.437920 2.168070 1.085504 2.166320 3.434762 4.624081 5.880901 7.096799 8.323314 9.592783 5.971536 4.324492 0.000000 6.936936 6.255106 4.897430 4.630421 3.460045 3.926350 3.364096 2.155115 1.086457 2.168403 2.689487 4.095334 5.047560 6.393031 8.021562 5.584242 5.012481 2.500069 0.000000 4.886971 4.564006 3.443249 3.909972 3.445480 4.624689 4.782867 4.071570 2.680893 2.158810 1.087172 2.157038 2.703651 4.093242 5.957765 4.995772 5.586161 4.778795 2.449488 0.000000 3.417257 3.829834 3.452385 4.629165 4.911097 6.309584 6.850635 6.400229 5.054163 4.112933 2.706512 2.161958 1.085761 2.150194 4.317164 5.573488 7.055297 7.205339 4.930685 2.481229 0.000000 2.163332 3.363295 3.931230 5.338506 6.178158 7.582223 8.448191 8.313408 7.084421 5.877600 4.623544 3.428875 2.153014 1.085420 2.503809 5.951390 8.056053 9.243203 7.183519 4.786234 2.473683 0.000000 C14H8(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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.6678,-.7458,0;2.4512,-1.3849,0;1.1958,-.7737,0;-.0281,-1.4686,0;-1.2596,-.7798,0;-2.5031,-1.4708,0;-3.6391,-.7048,0;-3.7076,.6799,0;-2.4939,1.3691,0;-1.2633,.6649,0;-.0325,1.3542,0;1.2021,.6756,0;2.4408,1.3592,0;3.651,.6652,0;4.6061,-1.292,0;-.0194,-2.5543,0;-2.5315,-2.5567,0;-4.6544,1.2108,0;-2.4862,2.4555,0;-.0368,2.4414,0;2.4445,2.445,0;4.5888,1.2117,0; 2.2349331 0.4617380 0.3826768 15 -538.054858226 1.7794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 0.01153 0.35479 0.00317 0.03471 -0.05481 -0.00968 -0.36177 -0.01858 -0.03479 -0.00463 0.01996 0.02216 0.00227 0.03769 0.01057 -0.00406 -0.01350 -0.01113 -0.00495 -0.00166 -0.00117 0.00264 12.96329 398.84630 3.55822 39.01566 -61.61776 -10.88211 -406.70002 -20.88729 -39.11548 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0.50053 0.50477 0.51020 0.51386 0.51989 0.52169 0.52787 0.52865 0.54282 0.54794 0.55097 0.55837 0.56053 0.56684 0.57253 0.58255 0.58282 0.59232 0.59964 0.60132 0.60416 0.60416 0.61453 0.61728 0.62177 0.62719 0.63514 0.64839 0.65405 0.66323 0.66478 0.67669 0.68460 0.68731 0.69660 0.70024 0.70162 0.71580 0.72904 0.73752 0.74211 0.75400 0.75507 0.76037 0.76423 0.77875 0.79624 0.79853 0.79955 0.81028 0.81092 0.81919 0.82993 0.83219 0.84708 0.85101 0.85846 0.88567 0.89140 0.89180 0.91210 0.91405 0.92158 0.92813 0.94199 0.94993 0.96089 0.96523 0.96705 0.98661 1.00077 1.00670 1.02510 1.03839 1.03858 1.05441 1.06382 1.07305 1.08245 1.10669 1.11747 1.12723 1.12929 1.13820 1.15105 1.15913 1.16375 1.16950 1.18271 1.19470 1.19693 1.21826 1.22785 1.23087 1.23830 1.24183 1.24903 1.25989 1.26272 1.27598 1.28415 1.29248 1.29755 1.30087 1.31577 1.32624 1.33790 1.34017 1.34402 1.35370 1.35896 1.36743 1.37137 1.39289 1.40121 1.40898 1.41781 1.42432 1.43122 1.43615 1.45116 1.46322 1.48061 1.48297 1.48982 1.51504 1.52552 1.54489 1.55642 1.56174 1.57017 1.58348 1.58712 1.60307 1.60711 1.61376 1.63363 1.65035 1.66782 1.67291 1.69588 1.70142 1.71213 1.73768 1.76339 1.76902 1.80684 1.81953 1.82166 1.82707 1.83009 1.83315 1.83708 1.85576 1.85968 1.86679 1.88430 1.90369 1.90518 1.91775 1.93266 1.94576 1.94593 1.95341 1.96960 1.99385 2.02616 2.04432 2.05344 2.07679 2.08367 2.10774 2.12477 2.14580 2.16379 2.16966 2.18351 2.19139 2.19282 2.20306 2.22511 2.22963 2.25599 2.26177 2.28157 2.30372 2.32172 2.38146 2.38953 2.40270 2.42700 2.43362 2.44030 2.44285 2.45250 2.47840 2.48175 2.49115 2.49253 2.52517 2.54877 2.54935 2.55804 2.56403 2.56871 2.57705 2.58451 2.60212 2.60453 2.61383 2.62508 2.62795 2.64921 2.65625 2.66486 2.67248 2.67623 2.67783 2.68104 2.68838 2.70633 2.70684 2.72743 2.73704 2.75112 2.75446 2.76631 2.77101 2.78272 2.78493 2.80574 2.80612 2.81603 2.82649 2.83777 2.84659 2.85576 2.86998 2.87217 2.88647 2.89177 2.90100 2.90968 2.91850 2.92743 2.93076 2.93317 2.95885 2.96680 2.96760 2.99468 3.00298 3.01366 3.02891 3.03095 3.04502 3.05214 3.06391 3.09038 3.09578 3.09996 3.12221 3.12798 3.13810 3.15131 3.16417 3.17064 3.17775 3.19156 3.21690 3.22022 3.23796 3.25847 3.26835 3.27251 3.28719 3.28871 3.29020 3.31169 3.31814 3.33351 3.33519 3.36611 3.39451 3.40140 3.41741 3.44501 3.45206 3.46734 3.48190 3.50262 3.52832 3.53064 3.55999 3.58603 3.59315 3.59721 3.61970 3.63473 3.63944 3.65726 3.66460 3.66645 3.68877 3.69226 3.69556 3.70417 3.70965 3.71875 3.73343 3.74505 3.76049 3.77880 3.79994 3.80489 3.83075 3.84209 3.86074 3.87514 3.90782 3.95509 3.98585 4.01793 4.03436 4.05596 4.05744 4.08374 4.10784 4.12392 4.14595 4.16366 4.16833 4.17456 4.18751 4.19226 4.21082 4.22163 4.23381 4.27028 4.27431 4.27833 4.28983 4.30192 4.34069 4.34335 4.35457 4.38320 4.39370 4.42213 4.42297 4.45347 4.45903 4.47300 4.49461 4.50535 4.52345 4.57366 4.60009 4.60924 4.61315 4.62720 4.63729 4.66245 4.70140 4.72360 4.73782 4.74214 4.77728 4.80157 4.83160 4.85391 4.87411 4.93021 4.97736 4.98640 5.00519 5.04845 5.17442 5.31750 5.44075 5.46505 5.52979 5.62315 5.63650 5.70547 5.75810 5.78687 5.80966 5.84660 6.15743 6.17394 6.24291 6.28451 6.58900 6.90577 6.94007 6.94551 6.97502 6.99719 7.02298 7.02431 7.04513 7.05527 7.07300 7.08674 7.09632 7.11066 7.12190 7.14285 7.15013 7.17777 7.18106 7.19964 7.20260 7.21055 7.23425 7.26508 7.29593 7.30151 7.33028 7.34244 7.35280 7.36428 7.37723 7.40710 7.42731 7.43572 7.44430 7.47085 7.48621 7.50379 7.51103 7.57815 7.61061 7.61373 7.67667 7.68293 7.68548 7.69652 7.71871 7.74926 7.76518 7.80899 7.86391 7.87631 7.89525 7.91408 7.96357 7.99008 8.00982 8.05057 8.06763 8.07569 8.10178 8.17766 8.21371 8.24070 8.24460 8.24957 8.25040 8.26108 8.26486 8.26891 8.28459 8.29185 8.30276 8.31338 8.32101 8.34200 8.40366 8.43266 8.48346 8.51729 8.54621 8.59125 8.61973 8.72367 9.07599 9.18516 9.25753 9.32552 9.37180 9.42921 9.48299 9.51397 9.58383 9.60988 9.61708 24.57521 24.71870 24.95900 25.03233 25.09203 25.20031 25.41350 25.46818 25.52833 25.61604 25.63228 25.65067 25.81567 25.86064 2-A. -0.7044 0.7098 0.0 -0.0 -0.0 1.0 0.7098 0.7044 0.0 -0.0472 -0.0316 0.0788 -6.333 -4.235 10.568 -2.26 -1.511 3.771 -2.112 -1.413 3.525 1 C 13 1.0 0.0075 -0.0 0.0 -0.0 1.0 -0.0075 1.0 0.0 -0.6662 -0.2873 0.9535 -89.398 -38.557 127.955 -31.9 -13.758 45.658 -29.82 -12.861 42.681 2 C 13 0.0 -0.0 1.0 0.6005 0.7996 -0.0 0.7996 -0.6005 -0.0 -0.1336 0.0017 0.1319 -17.923 0.223 17.7 -6.395 0.08 6.316 -5.978 0.074 5.904 3 C 13 -0.2998 0.954 0.0 0.954 0.2998 -0.0 0.0 -0.0 1.0 -0.1868 -0.1532 0.34 -25.063 -20.558 45.621 -8.943 -7.336 16.279 -8.36 -6.857 15.218 4 C 13 0.8595 0.5112 -0.0 0.0 0.0 1.0 -0.5112 0.8595 0.0 -0.0391 -0.0242 0.0633 -5.251 -3.249 8.5 -1.874 -1.159 3.033 -1.752 -1.084 2.835 5 C 13 0.9344 -0.3561 -0.0 0.3561 0.9344 -0.0 0.0 0.0 1.0 -0.1901 -0.0767 0.2668 -25.507 -10.298 35.805 -9.101 -3.675 12.776 -8.508 -3.435 11.943 6 C 13 0.8701 0.4928 -0.0 0.0 0.0 1.0 -0.4928 0.8701 -0.0 -1.0805 0.5142 0.5664 -144.999 68.997 76.001 -51.739 24.62 27.119 -48.366 23.015 25.351 7 C 13 0.2178 0.976 -0.0 0.976 -0.2178 -0.0 0.0 0.0 1.0 -0.1274 -0.0019 0.1293 -17.095 -0.261 17.355 -6.1 -0.093 6.193 -5.702 -0.087 5.789 8 C 13 0.8173 0.5761 0.0 -0.5761 0.8173 -0.0 -0.0 0.0 1.0 -0.1322 -0.0324 0.1646 -17.742 -4.352 22.094 -6.331 -1.553 7.884 -5.918 -1.452 7.37 9 C 13 -0.0 -0.0 1.0 0.5326 0.8464 0.0 0.8464 -0.5326 0.0 -0.0199 0.0031 0.0168 -2.673 0.418 2.256 -0.954 0.149 0.805 -0.892 0.139 0.752 10 C 13 0.7044 0.7098 -0.0 0.7098 -0.7044 0.0 -0.0 0.0 1.0 -0.1642 -0.1379 0.3021 -22.031 -18.504 40.535 -7.861 -6.603 14.464 -7.349 -6.172 13.521 11 C 13 -0.0 0.0 1.0 0.9934 0.1143 0.0 -0.1143 0.9934 -0.0 -0.0656 -0.0165 0.082 -8.797 -2.212 11.009 -3.139 -0.789 3.928 -2.934 -0.738 3.672 12 C 13 0.9741 0.2261 0.0 -0.2261 0.9741 0.0 -0.0 -0.0 1.0 -0.0828 -0.0708 0.1536 -11.106 -9.5 20.607 -3.963 -3.39 7.353 -3.705 -3.169 6.874 13 C 13 0.9983 -0.0589 0.0 0.0589 0.9983 -1.0E-4 0.0 1.0E-4 1.0 -0.0765 0.0338 0.0428 -10.272 4.53 5.742 -3.665 1.616 2.049 -3.426 1.511 1.915 14 C 13 -0.0484 0.9988 0.0 0.0 -0.0 1.0 0.9988 0.0484 -0.0 -0.0154 -0.0147 0.0301 -8.191 -7.857 16.048 -2.923 -2.804 5.726 -2.732 -2.621 5.353 15 H 1 0.9586 -0.2847 -0.0 0.0 -0.0 1.0 0.2847 0.9586 0.0 -0.0118 -0.0084 0.0202 -6.285 -4.483 10.768 -2.243 -1.6 3.842 -2.096 -1.495 3.592 16 H 1 0.778 -0.6283 0.0 0.0 0.0 1.0 0.6283 0.778 -0.0 -0.0224 0.0083 0.0141 -11.962 4.446 7.515 -4.268 1.587 2.682 -3.99 1.483 2.507 17 H 1 -0.2485 0.9686 -0.0 0.0 0.0 1.0 0.9686 0.2485 -0.0 -0.026 0.0101 0.0159 -13.872 5.398 8.474 -4.95 1.926 3.024 -4.627 1.801 2.827 18 H 1 0.8865 0.4627 -0.0 -0.4627 0.8865 -1.0E-4 -0.0 1.0E-4 1.0 -0.0039 0.0014 0.0024 -2.057 0.753 1.305 -0.734 0.269 0.466 -0.686 0.251 0.435 19 H 1 0.9955 0.0952 0.0 -0.0 0.0 1.0 -0.0952 0.9955 -0.0 -0.0188 -0.0033 0.0221 -10.037 -1.771 11.808 -3.581 -0.632 4.213 -3.348 -0.591 3.939 20 H 1 0.9969 0.0783 0.0 -0.0 -0.0 1.0 -0.0783 0.9969 0.0 -0.0101 -0.0053 0.0154 -5.407 -2.825 8.232 -1.929 -1.008 2.937 -1.803 -0.942 2.746 21 H 1 0.9460 1.3656 0.0000 1.6613 -29.7465 -57.3540 -81.7415 -0.8386 0.0000 -0.0000 26.5342 -1.0734 -25.4608 -0.8386 0.0000 -0.0000 47.5559 9.8330 0.0000 -5.7711 21.7250 0.0000 0.5229 0.7112 0.0001 0.0005 -2125.2923 -587.2066 -90.8260 -86.4169 0.0011 23.5483 -0.0004 0.0001 -0.0000 -499.5502 -550.2018 -142.1149 0.0001 0.0002 -0.3245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS18 ZGHIDA 2020-01-27T00:00:00.000 0 anthracene-H2+.a3.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-538.0548582 S2=1.779439 S2-1=0. S2A=0.851323 RMSD=7.168e-09 Dipole=0.0484649,0.6517864,-0.0014224 Quadrupole=14.997854,3.9312401,-18.9290942,8.6658456,0.0961281,-0.0258797 PG=C01 [X(C14H8)] 0 1.7076852522 1.7387831214 -0.0023505849 0 0.9828424345 0.5711556382 -0.0020078654 0 -0.4091156683 0.4616143559 -0.0065451065 0 -1.1118529555 -0.7577435215 -0.0059920189 0 -2.5225234542 -0.7882719936 -0.0107893554 0 -3.244123323 -2.0142343067 -0.0102832307 0 -4.6116750701 -1.9298815395 -0.0152107985 0 -5.3726208971 -0.7709232341 -0.0206880991 0 -4.6757509231 0.4383859803 -0.0212416449 0 -3.2580317997 0.4551287711 -0.016372246 0 -2.5465602774 1.6732450717 -0.0168830598 0 -1.1383053632 1.714118817 -0.012115879 0 -0.4170195976 2.9313084252 -0.0125881935 0 0.9779333576 2.9465171281 -0.0078072654 0 2.7933545117 1.7435449856 0.0013848264 0 -0.5540058747 -1.6892914939 -0.0017936476 0 -2.7181749852 -2.964752697 -0.0061258665 0 -6.4578886691 -0.7932467224 -0.0243876317 0 -5.2198637339 1.3787654951 -0.0254247943 0 -3.1012846915 2.6082352478 -0.0210927423 0 -0.9642754866 3.8690555505 -0.0167573159 0 1.5092769141 3.8929896609 -0.0082744803