Gaussian 16 GINC-BELVIS26 ZGHIDA anthracene-H2+.c3.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;1.5573,-.4403,.0066;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-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+.c3.q1.m2.gjf-169150/Gau-4039.inp" -scrdir="/temporal/zghida/anthracene-H2+.c3.q1.m2.gjf-169150/" chk=anthracene-H2+.c3.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+.c3.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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.3646 1.4258 1.4328 1.1005 1.3991 1.4287 1.3991 1.101 1.4328 1.4288 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 120.4489 120.7675 121.1578 118.0746 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 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 18 7 7 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 15 13 22 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 9 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 -0.1018 -179.9786 0.078 179.9999 -179.9865 0.065 -0.106 179.9455 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 -179.854 179.9717 -0.0429 0.0013 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 739.6031531996 22 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01753 0.01761 0.01768 0.01818 0.01821 0.01896 0.01923 0.01933 0.02027 0.02033 0.02080 0.02080 0.02100 0.02100 0.02100 0.02221 0.02223 0.02354 0.02355 0.12478 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16040 0.21266 0.22380 0.22431 0.22656 0.23312 0.23908 0.24377 0.24696 0.24975 0.33503 0.33577 0.33601 0.33630 0.33631 0.33682 0.33769 0.34556 0.34789 0.36071 0.38458 0.38682 0.39118 0.40262 0.41191 0.41552 0.41775 0.44971 0.45181 0.46471 0.49687 0.49971 0.51336 0.51784 -3.97662202e-06 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 2.58969 2.61810 2.69146 2.05288 2.66244 2.72596 2.66929 2.05367 2.67591 2.72596 2.64163 2.05307 2.61810 2.05147 2.58969 2.69145 2.05288 2.66244 2.66929 2.05367 2.67591 2.64163 2.05307 2.05147 2.21158 2.04041 2.13860 2.10418 2.12621 2.07716 2.07982 2.12786 2.07742 2.07791 2.11460 2.07551 2.09308 2.10490 2.08434 2.09394 2.03923 2.11391 2.13004 2.21158 2.04041 2.13860 2.10417 2.07716 2.07982 2.12621 2.12786 2.07742 2.07790 2.07551 2.09308 2.11460 2.10490 2.08434 2.09394 2.03923 2.13004 2.11391 -0.00001 3.14153 0.00000 -3.14159 -3.14157 -0.00000 0.00008 -3.14154 3.14152 -0.00010 -0.00005 3.14151 -3.14156 0.00001 0.00001 3.14158 -3.14152 0.00004 0.00010 -3.14152 3.14151 -0.00008 -0.00006 3.14154 -3.14159 0.00001 -0.00002 3.14158 0.00005 -3.14155 -3.14155 0.00004 0.00005 -3.14155 -0.00012 3.14150 0.00010 -3.14150 -3.14151 0.00007 -0.00005 3.14152 3.14154 -0.00007 0.00005 -3.14153 -3.14153 0.00008 -0.00002 3.14157 3.14156 -0.00004 0.00001 -3.14158 -3.14157 0.00002 0.00009 -0.00008 -0.00018 0.00005 -0.00022 0.00015 -0.00006 0.00006 -0.00020 0.00015 0.00019 0.00001 -0.00008 -0.00000 0.00009 -0.00018 0.00005 -0.00022 -0.00006 0.00006 -0.00020 0.00019 0.00001 -0.00000 -0.00022 0.00019 -0.00019 -0.00000 0.00009 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00000 0.00008 -0.00008 0.00010 -0.00017 0.00008 -0.00022 0.00019 -0.00019 -0.00000 -0.00005 -0.00004 0.00009 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00000 0.00008 -0.00008 0.00010 0.00008 -0.00017 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00054 0.00020 -0.00020 0.00027 -0.00026 0.00075 0.00019 0.00023 -0.00008 0.00075 0.00130 0.00009 0.00020 0.00036 0.00054 -0.00019 0.00026 -0.00026 0.00019 0.00023 -0.00008 0.00130 0.00009 0.00036 -0.00016 0.00029 -0.00082 0.00053 0.00047 -0.00009 -0.00037 0.00060 -0.00030 -0.00030 0.00007 -0.00023 0.00016 -0.00019 0.00063 -0.00044 -0.00001 -0.00114 0.00115 -0.00016 0.00029 -0.00082 0.00053 -0.00009 -0.00037 0.00047 0.00060 -0.00030 -0.00030 -0.00023 0.00016 0.00007 -0.00019 0.00063 -0.00044 -0.00001 0.00115 -0.00114 0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00006 0.00006 0.00007 0.00007 -0.00004 -0.00001 -0.00005 -0.00003 -0.00007 -0.00002 -0.00007 -0.00002 0.00007 0.00010 0.00001 0.00004 -0.00006 -0.00005 -0.00000 -0.00000 0.00002 -0.00004 -0.00001 -0.00007 -0.00006 -0.00001 0.00007 0.00010 -0.00003 -0.00003 -0.00007 -0.00007 0.00008 0.00006 0.00008 0.00007 -0.00002 -0.00005 -0.00001 -0.00004 0.00004 0.00003 0.00006 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00022 -0.00056 -0.00045 -0.00008 -0.00036 -0.00009 -0.00025 -0.00003 -0.00059 -0.00009 -0.00047 -0.00010 -0.00056 -0.00036 -0.00022 -0.00045 -0.00008 -0.00036 -0.00025 -0.00003 -0.00059 -0.00047 -0.00010 -0.00036 -0.00079 0.00064 -0.00052 -0.00012 0.00011 -0.00023 0.00011 -0.00020 0.00025 -0.00005 0.00012 0.00009 -0.00021 0.00015 0.00016 -0.00032 0.00044 -0.00032 -0.00012 -0.00079 0.00064 -0.00052 -0.00012 -0.00023 0.00011 0.00011 -0.00020 0.00025 -0.00004 0.00009 -0.00021 0.00012 0.00015 0.00016 -0.00032 0.00044 -0.00013 -0.00031 -0.00007 0.00007 0.00003 0.00003 0.00002 0.00005 -0.00011 -0.00009 0.00002 0.00004 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00006 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00008 -0.00001 -0.00003 0.00004 0.00002 -0.00005 0.00006 -0.00003 -0.00008 -0.00007 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00004 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00032 -0.00035 -0.00065 0.00018 -0.00062 0.00065 -0.00007 0.00020 -0.00067 0.00065 0.00083 -0.00000 -0.00035 -0.00000 0.00032 -0.00065 0.00018 -0.00062 -0.00006 0.00020 -0.00067 0.00083 -0.00000 -0.00000 -0.00096 0.00093 -0.00134 0.00041 0.00058 -0.00032 -0.00026 0.00040 -0.00005 -0.00035 0.00018 -0.00014 -0.00004 -0.00004 0.00080 -0.00076 0.00043 -0.00146 0.00103 -0.00095 0.00093 -0.00134 0.00041 -0.00032 -0.00026 0.00058 0.00040 -0.00006 -0.00035 -0.00014 -0.00004 0.00018 -0.00004 0.00080 -0.00076 0.00043 0.00103 -0.00145 -0.00001 0.00008 0.00000 0.00000 0.00001 0.00002 -0.00008 -0.00007 0.00007 0.00010 0.00006 0.00008 -0.00004 -0.00002 -0.00002 -0.00001 -0.00006 -0.00003 -0.00009 -0.00006 0.00010 0.00009 0.00007 0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00006 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 0.00013 0.00008 -0.00011 -0.00010 -0.00006 -0.00005 0.00006 0.00008 0.00005 0.00007 -0.00003 -0.00005 -0.00006 -0.00007 0.00001 0.00003 0.00003 0.00005 -0.00000 -0.00000 -0.00002 -0.00002 2.59001 2.61775 2.69081 2.05306 2.66182 2.72662 2.66923 2.05386 2.67524 2.72662 2.64246 2.05307 2.61775 2.05147 2.59001 2.69081 2.05306 2.66182 2.66923 2.05386 2.67524 2.64246 2.05307 2.05147 2.21063 2.04134 2.13726 2.10458 2.12679 2.07684 2.07956 2.12826 2.07737 2.07756 2.11478 2.07537 2.09304 2.10487 2.08513 2.09319 2.03966 2.11246 2.13107 2.21063 2.04134 2.13726 2.10458 2.07684 2.07956 2.12679 2.12826 2.07737 2.07756 2.07537 2.09304 2.11478 2.10487 2.08513 2.09319 2.03966 2.13107 2.11245 -0.00002 -3.14158 0.00000 -3.14159 -3.14156 0.00002 -0.00000 3.14158 3.14159 -0.00000 0.00001 -3.14159 3.14158 -0.00001 -0.00002 3.14157 -3.14159 0.00001 0.00001 -3.14158 -3.14157 0.00001 0.00002 -3.14159 3.14158 -0.00001 -0.00000 3.14158 -0.00002 -3.14159 3.14159 0.00001 0.00000 3.14157 0.00001 3.14157 -0.00001 3.14159 -3.14157 0.00003 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000082 0.001799 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.988358e-06 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.3704 1.3854 1.4243 1.0863 1.4089 1.4425 1.4125 1.0868 1.416 1.4425 1.3979 1.0864 1.3854 1.0856 1.3704 1.4243 1.0863 1.4089 1.4125 1.0868 1.416 1.3979 1.0864 1.0856 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 126.7145 116.907 122.5326 120.5604 121.823 119.0122 119.1648 121.9174 119.0273 119.0553 121.1574 118.9178 119.9248 120.6021 119.4238 119.9741 116.8393 121.1181 122.0425 126.7145 116.907 122.5327 120.5603 119.0122 119.1648 121.823 121.9174 119.0276 119.055 118.9178 119.9248 121.1574 120.6021 119.4238 119.9741 116.8394 122.0426 121.1181 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 14 2 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 18 7 7 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 15 13 22 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 9 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 -0.0003 -180.0035 0.0 -179.9998 -179.9987 0.0 0.0044 180.0031 179.9957 -0.0059 -0.0029 -180.0046 180.0017 0.0007 0.0004 179.9994 -179.9961 0.0025 0.0056 -179.9958 -180.0047 -0.0044 -0.0032 -180.0029 180.0003 0.0005 -0.0011 179.9991 0.0026 -179.9974 180.0023 0.0023 0.0026 180.0026 -0.0069 179.9945 0.0058 180.0056 -179.9955 0.0043 -0.0031 -180.0042 179.9971 -0.004 0.0026 -179.9964 -179.9962 0.0048 -0.001 -180.0016 179.998 -0.0026 0.0007 -179.9995 180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1.53349 1.55863 1.57121 1.59551 1.59892 1.62922 1.63056 1.63526 1.64585 1.65228 1.67238 1.68065 1.69279 1.72092 1.72527 1.73839 1.75663 1.78014 1.78807 1.80144 1.86886 1.87273 1.90601 1.91596 1.91774 1.92793 1.93270 1.97915 2.02327 2.06890 2.07225 2.07265 2.09650 2.11222 2.11454 2.11694 2.11871 2.12774 2.17716 2.22351 2.25057 2.25616 2.26437 2.29558 2.30492 2.31728 2.32463 2.33831 2.34041 2.36402 2.41617 2.41952 2.42373 2.42495 2.43492 2.46100 2.46731 2.47972 2.48337 2.52632 2.55131 2.55346 2.56005 2.60798 2.66689 2.66771 2.69804 2.71270 2.77424 2.82412 2.87737 2.89320 2.94054 2.98321 2.99696 3.07739 3.10337 3.12642 3.18044 3.26036 3.28481 3.28931 3.44225 3.58927 3.59925 3.91273 3.93151 3.96120 3.96355 3.97439 3.98806 4.02370 4.11396 4.20433 4.23575 4.33410 4.33854 4.55581 4.76178 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5228 0.8525 -1.0E-4 1.0E-4 0.0 1.0 0.8525 -0.5228 -0.0 -0.5211 -0.4609 0.982 -69.933 -61.846 131.779 -24.954 -22.068 47.022 -23.327 -20.63 43.957 1 C 13 1.0E-4 0.0 1.0 -0.3284 0.9445 -0.0 0.9445 0.3284 -1.0E-4 -0.2654 0.0763 0.189 -35.609 10.243 25.367 -12.706 3.655 9.051 -11.878 3.417 8.461 2 C 13 0.4993 0.8664 -0.0 -1.0E-4 1.0E-4 1.0 0.8664 -0.4993 1.0E-4 -0.0549 0.0116 0.0433 -7.364 1.559 5.804 -2.627 0.556 2.071 -2.456 0.52 1.936 3 C 13 0.0 1.0E-4 1.0 -0.2329 0.9725 -1.0E-4 0.9725 0.2329 -0.0 -0.3284 0.1518 0.1766 -44.069 20.373 23.696 -15.725 7.27 8.455 -14.7 6.796 7.904 4 C 13 0.5992 0.8006 0.0 0.8006 -0.5992 0.0 -0.0 0.0 1.0 -0.0155 -0.0042 0.0197 -2.08 -0.565 2.645 -0.742 -0.202 0.944 -0.694 -0.188 0.882 5 C 13 -1.0E-4 1.0E-4 1.0 0.593 0.8052 -0.0 0.8052 -0.593 1.0E-4 -0.1644 0.0379 0.1264 -22.06 5.092 16.968 -7.872 1.817 6.055 -7.358 1.699 5.66 6 C 13 -1.0E-4 1.0E-4 1.0 0.9877 0.1566 1.0E-4 -0.1566 0.9877 -1.0E-4 -0.1298 0.0062 0.1236 -17.42 0.83 16.589 -6.216 0.296 5.92 -5.811 0.277 5.534 7 C 13 0.5228 0.8525 1.0E-4 -1.0E-4 -0.0 1.0 0.8525 -0.5228 1.0E-4 -0.5211 -0.4609 0.982 -69.933 -61.846 131.779 -24.954 -22.068 47.022 -23.327 -20.63 43.957 8 C 13 -1.0E-4 -1.0E-4 1.0 -0.3284 0.9446 0.0 0.9446 0.3284 1.0E-4 -0.2654 0.0763 0.189 -35.609 10.243 25.367 -12.706 3.655 9.051 -11.878 3.417 8.461 9 C 13 0.4993 0.8664 -0.0 2.0E-4 -1.0E-4 1.0 0.8664 -0.4993 -2.0E-4 -0.0549 0.0116 0.0433 -7.364 1.559 5.804 -2.627 0.556 2.071 -2.456 0.52 1.936 10 C 13 0.0 -1.0E-4 1.0 -0.2329 0.9725 1.0E-4 0.9725 0.2329 0.0 -0.3284 0.1518 0.1766 -44.069 20.373 23.696 -15.725 7.27 8.455 -14.7 6.796 7.904 11 C 13 0.5992 0.8006 -0.0 0.8006 -0.5992 -0.0 0.0 -0.0 1.0 -0.0155 -0.0042 0.0197 -2.08 -0.565 2.645 -0.742 -0.202 0.944 -0.694 -0.188 0.882 12 C 13 1.0E-4 -0.0 1.0 0.593 0.8052 -0.0 0.8052 -0.593 -1.0E-4 -0.1644 0.0379 0.1264 -22.06 5.092 16.968 -7.872 1.817 6.055 -7.358 1.699 5.66 13 C 13 0.0 -0.0 1.0 0.9877 0.1566 -0.0 -0.1566 0.9877 0.0 -0.1298 0.0062 0.1236 -17.42 0.83 16.589 -6.216 0.296 5.92 -5.811 0.277 5.534 14 C 13 -0.5144 0.8575 -2.0E-4 -0.0 2.0E-4 1.0 0.8575 0.5144 -1.0E-4 -0.0131 -0.0097 0.0228 -6.965 -5.196 12.162 -2.485 -1.854 4.34 -2.323 -1.733 4.057 15 H 1 0.0139 0.9999 -1.0E-4 0.0 1.0E-4 1.0 0.9999 -0.0139 -0.0 -0.0218 -6.0E-4 0.0224 -11.626 -0.335 11.961 -4.148 -0.12 4.268 -3.878 -0.112 3.99 16 H 1 -1.0E-4 -2.0E-4 1.0 0.213 0.977 2.0E-4 0.977 -0.213 1.0E-4 -0.0033 -0.0013 0.0046 -1.77 -0.7 2.47 -0.631 -0.25 0.881 -0.59 -0.234 0.824 17 H 1 0.9614 -0.2752 3.0E-4 -3.0E-4 1.0E-4 1.0 0.2752 0.9614 -0.0 -0.0149 -0.0107 0.0256 -7.94 -5.729 13.67 -2.833 -2.044 4.878 -2.649 -1.911 4.56 18 H 1 -0.5144 0.8575 2.0E-4 -0.0 -2.0E-4 1.0 0.8575 0.5144 1.0E-4 -0.0131 -0.0097 0.0228 -6.965 -5.196 12.162 -2.485 -1.854 4.34 -2.323 -1.733 4.057 19 H 1 0.0139 0.9999 1.0E-4 -0.0 -1.0E-4 1.0 0.9999 -0.0139 0.0 -0.0218 -6.0E-4 0.0224 -11.626 -0.335 11.961 -4.148 -0.12 4.268 -3.878 -0.112 3.99 20 H 1 1.0E-4 2.0E-4 1.0 0.213 0.977 -2.0E-4 0.977 -0.213 -1.0E-4 -0.0033 -0.0013 0.0046 -1.77 -0.7 2.47 -0.631 -0.25 0.881 -0.59 -0.234 0.824 21 H 1 -0.0000 0.0000 -0.0001 0.0001 -35.9579 -53.6838 -80.1400 6.0599 -0.0001 0.0000 20.6360 2.9101 -23.5461 6.0599 -0.0001 0.0000 -0.0000 0.0000 -0.0002 -0.0001 0.0000 0.0040 -0.0000 -0.0000 -0.0024 0.0014 -2228.4549 -567.3565 -81.1607 171.5552 0.0017 8.4911 -0.0000 -0.0001 0.0000 -486.9242 -521.7199 -141.0275 0.0014 -0.0014 2.3119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -537.9084921 1.781198 0. 0.856795 9.64E-9 1.922E-4 7.5260043,9.9795599,-17.5055641,7.8877522,0.0685321,-0.046289 C01 [X(C14H8)] 0.0000029 0.0000015 -0.000051 0.000291007 0.000089061 0.000001215 -0.000534636 0.000140391 -0.000007437 0.000204314 -0.000482355 0.000004483 -0.000015344 0.000337584 -0.000004521 0.000024714 -0.000349022 0.000002833 0.000360196 0.000141750 -0.000000393 -0.000251893 0.000245443 -0.000001383 -0.000290828 -0.000088573 -0.000004719 0.000534444 -0.000140528 0.000004937 -0.000204030 0.000483101 -0.000003199 0.000015058 -0.000337821 -0.000002157 -0.000023662 0.000349061 0.000000269 -0.000360814 -0.000142255 -0.000002553 0.000252167 -0.000245491 0.000001897 0.000104271 0.000003312 0.000002554 0.000012734 -0.000059781 0.000002976 -0.000062375 -0.000049053 0.000001448 0.000104630 -0.000059249 0.000000526 -0.000104488 -0.000003399 0.000000824 -0.000013280 0.000059514 0.000002157 0.000062288 0.000049094 0.000000940 -0.000104472 0.000059215 -0.000000697 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:1.6178,1.725,-.0026;1.0194,.4921,-.0014;-.4046,.4668,-.0066;-1.1261,-.7433,-.0059;-2.5384,-.7707,-.0109;-3.2474,-1.9965,-.0101;-4.6452,-2.0101,-.0149;-5.2827,-.78,-.0205;-4.6843,.4528,-.0219;-3.2603,.4781,-.0169;-2.5387,1.6883,-.0176;-1.1265,1.7157,-.0125;-.4175,2.9414,-.0133;.9803,2.955,-.0082;1.5883,-.4334,.0031;-.58,-1.6829,-.0015;-2.6954,-2.9323,-.0056;-5.1972,-2.9449,-.0143;-5.2531,1.3783,-.0265;-3.0848,2.6278,-.0221;-.9694,3.8772,-.0178;1.5323,3.8898,-.0087; Gaussian 16 GINC-BELVIS26 ZGHIDA anthracene-H2+.c3.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:1.6178,1.725,-.0026;1.0194,.4921,-.0014;-.4046,.4668,-.0066;-1.1261,-.7433,-.0059;-2.5384,-.7707,-.0109;-3.2474,-1.9965,-.0101;-4.6452,-2.0101,-.0149;-5.2827,-.78,-.0205;-4.6843,.4528,-.0219;-3.2603,.4781,-.0169;-2.5387,1.6883,-.0176;-1.1265,1.7157,-.0125;-.4175,2.9414,-.0133;.9803,2.955,-.0082;1.5883,-.4334,.0031;-.58,-1.6829,-.0015;-2.6954,-2.9323,-.0056;-5.1971,-2.9449,-.0143;-5.2531,1.3783,-.0265;-3.0848,2.6278,-.0221;-.9694,3.8772,-.0178;1.5323,3.8898,-.0087; anthracene-H2+.c3.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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.3704 1.3854 1.4243 1.0863 1.4089 1.4425 1.4125 1.0868 1.416 1.4425 1.3979 1.0864 1.3854 1.0856 1.3704 1.4243 1.0863 1.4089 1.4125 1.0868 1.416 1.3979 1.0864 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 126.7145 116.907 122.5326 120.5604 121.823 119.0122 119.1648 121.9174 119.0273 119.0553 121.1574 118.9178 119.9248 120.6021 119.4238 119.9741 116.8393 121.1181 122.0425 126.7145 116.907 122.5327 120.5603 119.0122 119.1648 121.823 121.9174 119.0276 119.055 118.9178 119.9248 121.1574 120.6021 119.4238 119.9741 116.8394 122.0426 121.1181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 2 2 1 1 15 15 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 18 7 7 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 14 14 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 15 13 22 4 12 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 9 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 -0.0003 179.9965 0.0 -179.9998 -179.9987 0.0 0.0044 -179.9969 179.9957 -0.0059 -0.0029 179.9954 -179.9983 0.0007 0.0004 179.9994 -179.9961 0.0025 0.0056 -179.9958 179.9953 -0.0044 -0.0032 179.9971 -179.9997 0.0005 -0.0011 179.9991 0.0026 -179.9974 -179.9977 0.0023 0.0026 -179.9974 -0.0069 179.9945 0.0058 -179.9944 -179.9955 0.0043 -0.0031 179.9958 179.9971 -0.004 0.0026 -179.9964 -179.9962 0.0048 -0.001 179.9984 179.998 -0.0026 0.0007 -179.9995 -179.9988 0.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01213 0.01287 0.01356 0.01447 0.01454 0.01567 0.01672 0.01798 0.01922 0.02044 0.02156 0.02232 0.02358 0.02555 0.02683 0.03010 0.03037 0.03159 0.03203 0.10957 0.11036 0.11095 0.11238 0.11961 0.12035 0.12275 0.12643 0.16748 0.17370 0.17562 0.18790 0.18935 0.19667 0.19767 0.20025 0.20144 0.26395 0.28010 0.30484 0.31258 0.34062 0.35292 0.35915 0.35999 0.36019 0.36063 0.36240 0.36262 0.36316 0.36498 0.36636 0.40619 0.41629 0.42311 0.43485 0.45368 0.45742 0.45953 0.49356 0.50097 Angle between quadratic step and forces= 23.70 degrees. 1 2 0.00048825 0.00000042 0.00000035 0.00000004 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 2.58969 2.61810 2.69146 2.05288 2.66244 2.72596 2.66929 2.05367 2.67591 2.72596 2.64163 2.05307 2.61810 2.05147 2.58969 2.69145 2.05288 2.66244 2.66929 2.05367 2.67591 2.64163 2.05307 2.05147 2.21158 2.04041 2.13860 2.10418 2.12621 2.07716 2.07982 2.12786 2.07742 2.07791 2.11460 2.07551 2.09308 2.10490 2.08434 2.09394 2.03923 2.11391 2.13004 2.21158 2.04041 2.13860 2.10417 2.07716 2.07982 2.12621 2.12786 2.07742 2.07790 2.07551 2.09308 2.11460 2.10490 2.08434 2.09394 2.03923 2.13004 2.11391 -0.00001 3.14153 0.00000 -3.14159 -3.14157 -0.00000 0.00008 -3.14154 3.14152 -0.00010 -0.00005 3.14151 -3.14156 0.00001 0.00001 3.14158 -3.14152 0.00004 0.00010 -3.14152 3.14151 -0.00008 -0.00006 3.14154 -3.14159 0.00001 -0.00002 3.14158 0.00005 -3.14155 -3.14155 0.00004 0.00005 -3.14155 -0.00012 3.14150 0.00010 -3.14150 -3.14151 0.00007 -0.00005 3.14152 3.14154 -0.00007 0.00005 -3.14153 -3.14153 0.00008 -0.00002 3.14157 3.14156 -0.00004 0.00001 -3.14158 -3.14157 0.00002 0.00009 -0.00008 -0.00018 0.00005 -0.00022 0.00015 -0.00006 0.00006 -0.00020 0.00015 0.00019 0.00001 -0.00008 -0.00000 0.00009 -0.00018 0.00005 -0.00022 -0.00006 0.00006 -0.00020 0.00019 0.00001 -0.00000 -0.00022 0.00019 -0.00019 -0.00000 0.00009 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00000 0.00008 -0.00008 0.00010 -0.00017 0.00008 -0.00022 0.00019 -0.00019 -0.00000 -0.00005 -0.00004 0.00009 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00000 0.00008 -0.00008 0.00010 0.00008 -0.00017 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 -0.00034 -0.00073 0.00021 -0.00069 0.00076 -0.00005 0.00019 -0.00078 0.00076 0.00072 0.00002 -0.00034 0.00001 0.00037 -0.00073 0.00021 -0.00069 -0.00005 0.00019 -0.00078 0.00073 0.00002 0.00001 -0.00119 0.00112 -0.00145 0.00033 0.00057 -0.00037 -0.00020 0.00032 0.00006 -0.00039 0.00027 -0.00012 -0.00014 0.00008 0.00087 -0.00095 0.00051 -0.00156 0.00105 -0.00119 0.00112 -0.00146 0.00034 -0.00037 -0.00020 0.00057 0.00032 0.00006 -0.00038 -0.00012 -0.00014 0.00027 0.00008 0.00087 -0.00095 0.00051 0.00105 -0.00156 0.00001 0.00006 -0.00000 -0.00000 -0.00002 0.00000 -0.00008 -0.00005 0.00007 0.00010 0.00005 0.00008 -0.00003 -0.00001 -0.00001 0.00001 -0.00007 -0.00004 -0.00010 -0.00007 0.00008 0.00008 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00012 0.00010 -0.00010 -0.00010 -0.00008 -0.00008 0.00005 0.00007 0.00005 0.00007 -0.00005 -0.00006 -0.00007 -0.00008 0.00002 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00037 -0.00034 -0.00073 0.00021 -0.00069 0.00076 -0.00005 0.00019 -0.00078 0.00076 0.00072 0.00002 -0.00034 0.00001 0.00037 -0.00073 0.00021 -0.00069 -0.00005 0.00019 -0.00078 0.00073 0.00002 0.00001 -0.00119 0.00112 -0.00145 0.00033 0.00057 -0.00037 -0.00020 0.00032 0.00006 -0.00039 0.00027 -0.00012 -0.00014 0.00008 0.00087 -0.00095 0.00051 -0.00156 0.00105 -0.00119 0.00112 -0.00146 0.00034 -0.00037 -0.00020 0.00057 0.00032 0.00006 -0.00038 -0.00012 -0.00014 0.00027 0.00008 0.00087 -0.00095 0.00051 0.00105 -0.00156 0.00001 0.00006 -0.00000 -0.00000 -0.00002 0.00000 -0.00008 -0.00005 0.00007 0.00010 0.00005 0.00008 -0.00003 -0.00001 -0.00001 0.00001 -0.00007 -0.00004 -0.00010 -0.00007 0.00008 0.00008 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00012 0.00010 -0.00010 -0.00010 -0.00008 -0.00008 0.00005 0.00007 0.00005 0.00007 -0.00005 -0.00006 -0.00007 -0.00008 0.00002 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 2.59006 2.61776 2.69072 2.05309 2.66175 2.72673 2.66924 2.05386 2.67513 2.72673 2.64236 2.05309 2.61776 2.05148 2.59006 2.69072 2.05309 2.66175 2.66924 2.05386 2.67513 2.64236 2.05309 2.05148 2.21039 2.04153 2.13714 2.10451 2.12678 2.07678 2.07962 2.12818 2.07748 2.07752 2.11486 2.07538 2.09294 2.10499 2.08520 2.09300 2.03974 2.11235 2.13109 2.21039 2.04153 2.13714 2.10451 2.07678 2.07962 2.12678 2.12818 2.07748 2.07752 2.07538 2.09294 2.11486 2.10499 2.08520 2.09300 2.03974 2.13109 2.11235 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 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000082 0.002083 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.198161e-06 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 46 45 739.1357021551 22 22 22 1.00e+00 60 F 0.000000 1.370405 0.000000 2.381822 1.424257 0.000000 3.690747 2.475825 1.408904 0.000000 4.847936 3.775299 2.466695 1.412529 0.000000 6.125296 4.939513 3.761547 2.463765 1.416031 0.000000 7.292174 6.192659 4.910976 3.740128 2.444305 1.397891 0.000000 7.341110 6.429246 5.034924 4.156733 2.744324 2.371149 1.385441 0.000000 6.429245 5.703903 4.279759 3.753883 2.470268 2.839740 2.463239 1.370405 0.000000 5.034924 4.279759 2.855726 2.458997 1.442516 2.474672 2.847667 2.381822 1.424257 0.000000 4.156732 3.753883 2.458997 2.812149 2.459006 3.752281 4.256155 3.690748 2.475826 1.408905 0.000000 2.744324 2.470269 1.442517 2.459005 2.859318 4.275320 5.124698 4.847936 3.775299 2.466695 1.412528 0.000000 2.371149 2.839741 2.474673 3.752281 4.275321 5.691337 6.510827 6.125297 4.939513 3.761548 2.463765 1.416032 0.000000 1.385441 2.463239 2.847667 4.256154 5.124699 6.510827 7.503240 7.292175 6.192658 4.910976 3.740127 2.444305 1.397891 0.000000 2.158550 1.086335 2.186776 2.732071 4.140463 5.082041 6.429821 6.879743 6.334934 4.933544 4.640488 3.462467 3.925909 3.442524 0.000000 4.055099 2.699773 2.156834 1.086753 2.160392 2.685744 4.078343 4.788580 4.626755 3.442969 3.898903 3.442229 4.627183 4.893344 2.502566 0.000000 6.347790 5.052426 4.099024 2.693410 2.167267 1.086438 2.156845 3.365429 3.926176 3.456905 4.623230 4.905651 6.299994 6.940601 4.959364 2.456869 0.000000 8.261440 7.103456 5.882889 4.628206 3.434534 2.168215 1.085593 2.166535 3.436203 3.933004 5.341641 6.187984 7.582469 8.542255 7.235359 4.786536 2.501751 0.000000 6.879740 6.334932 4.933542 4.640487 3.462465 3.925909 3.442525 2.158552 1.086335 2.186774 2.732070 4.140460 5.082040 6.429818 7.077322 5.586572 5.012342 4.323560 0.000000 4.788575 4.626753 3.442967 3.898903 3.442231 4.627185 4.893348 4.055105 2.699778 2.156838 1.086753 2.160388 2.685739 4.078338 5.586571 4.985656 5.573761 5.959600 2.502569 0.000000 3.365429 3.926176 3.456906 4.623230 4.905652 6.299995 6.940602 6.347792 5.052427 4.099026 2.693410 2.167268 1.086438 2.156844 5.012342 5.573759 7.024901 8.025907 4.959363 2.456865 0.000000 2.166536 3.436203 3.933004 5.341640 6.187984 7.582468 8.542254 8.261440 7.103455 5.882889 4.628204 3.434533 2.168213 1.085593 4.323559 5.959595 8.025906 9.591592 7.235355 4.786529 2.501749 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:-3.5865,.7812,.0001;-2.4227,1.5048,0;-1.2047,.7665,0;.0511,1.4051,-.0001;1.2603,.675,-.0001;2.5139,1.3335,0;3.7034,.5993,.0001;3.5865,-.7812,.0001;2.4227,-1.5048,0;1.2047,-.7665,-.0001;-.0511,-1.4051,-.0001;-1.2603,-.675,0;-2.5139,-1.3335,0;-3.7034,-.5993,.0001;-2.4101,2.591,0;.0904,2.4912,-.0002;2.5463,2.4195,-.0001;4.669,1.0956,.0002;2.4101,-2.591,-.0001;-.0904,-2.4912,-.0001;-2.5463,-2.4195,0;-4.669,-1.0956,.0001; 2.1705238 0.4713091 0.3872264 1 -537.908492103 1.7812 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=993063617. 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= 1.98D+03 3.47D+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= 2.23D+02 3.18D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 1.08D+01 6.54D-01. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 1.53D-01 1.25D-01. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 1.07D-03 3.95D-03. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 4.03D-06 2.38D-04. 58 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 1.45D-08 1.27D-05. 28 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 5.99D-11 1.01D-06. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 2.19D-13 4.75D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.45D-09 XBig12= 7.46D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 486 with 69 vectors. Isotropic polarizability for W= 0.000000 164.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.633 3.479 147.698 0.000 0.000 44.144 591.931 3.858 290.525 0.000 0.000 70.780 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 0.37362 -0.00692 0.05213 -0.02616 0.00885 0.02430 0.00907 0.37362 -0.00692 0.05213 -0.02616 0.00885 0.02430 0.00907 0.01417 0.00450 0.00539 0.01163 0.01417 0.00450 0.00539 0.01163 420.02334 -7.78410 58.60703 -29.41157 9.95120 27.31382 10.20153 420.02373 -7.78405 58.60700 -29.41153 9.95120 27.31382 10.20150 63.33666 20.11667 24.11240 51.99177 63.33645 20.11664 24.11238 51.99169 149.87477 -2.77756 20.91245 -10.49478 3.55084 9.74625 3.64016 149.87491 -2.77754 20.91244 -10.49477 3.55084 9.74625 3.64015 22.60010 7.17813 8.60390 18.55196 22.60002 7.17812 8.60390 18.55193 140.10471 -2.59650 19.54920 -9.81064 3.31936 9.11091 3.40286 140.10484 -2.59648 19.54919 -9.81063 3.31936 9.11091 3.40286 21.12684 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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)|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) 0 2-A -537.9084921 1.781198 0. 0.856795 3.47E-9 1.922E-4 0.1676947 0.177328 7.5260241,9.9795561,-17.5055802,7.8877765,0.0685323,-0.0462889 C01 [X(C14H8)] 0.000002 0.0000013 -0.000051 0.1449061 0.0040346 0.0006397 0.5630574 0.2022774 0.0013901 -0.0008368 -0.0006227 -0.0346358 -0.0801966 0.0021392 -0.0002634 -0.478012 -0.0152206 -0.0016993 0.0009908 0.000032 -0.0083736 -0.3104555 -0.2900711 -0.0003926 -0.5495309 -0.6119655 -0.0002847 0.0003155 0.000639 0.0172214 0.9567018 0.492669 0.0021518 0.4260167 0.5802064 -0.0000621 0.0023218 0.0001741 -0.0156085 -0.79913 -0.3476305 -0.0020646 0.0165438 -0.0944329 0.0004267 -0.0030594 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0.000004934 -0.000204059 0.000483074 -0.000003202 0.000015086 -0.000337822 -0.000002156 -0.000023657 0.000349109 0.000000269 -0.000360729 -0.000142241 -0.000002557 0.000252204 -0.000245507 0.000001894 0.000104274 0.000003287 0.000002556 0.000012775 -0.000059840 0.000002977 -0.000062359 -0.000049059 0.000001450 0.000104665 -0.000059208 0.000000529 -0.000104484 -0.000003385 0.000000826 -0.000013316 0.000059571 0.000002157 0.000062271 0.000049105 0.000000941 -0.000104502 0.000059180 -0.000000695 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:1.6178,1.725,-.0026;1.0194,.4921,-.0014;-.4046,.4668,-.0066;-1.1261,-.7433,-.0059;-2.5384,-.7707,-.0109;-3.2474,-1.9965,-.0101;-4.6452,-2.0101,-.0149;-5.2827,-.78,-.0205;-4.6843,.4528,-.0219;-3.2603,.4781,-.0169;-2.5387,1.6883,-.0176;-1.1265,1.7157,-.0125;-.4175,2.9414,-.0133;.9803,2.955,-.0082;1.5883,-.4334,.0031;-.58,-1.6829,-.0015;-2.6954,-2.9323,-.0056;-5.1972,-2.9449,-.0143;-5.2531,1.3783,-.0265;-3.0848,2.6278,-.0221;-.9694,3.8772,-.0178;1.5323,3.8898,-.0087; 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:1.6178,1.725,-.0026;1.0194,.4921,-.0014;-.4046,.4668,-.0066;-1.1261,-.7433,-.0059;-2.5384,-.7707,-.0109;-3.2474,-1.9965,-.0101;-4.6452,-2.0101,-.0149;-5.2827,-.78,-.0205;-4.6843,.4528,-.0219;-3.2603,.4781,-.0169;-2.5387,1.6883,-.0176;-1.1265,1.7157,-.0125;-.4175,2.9414,-.0133;.9803,2.955,-.0082;1.5883,-.4334,.0031;-.58,-1.6829,-.0015;-2.6954,-2.9323,-.0056;-5.1971,-2.9449,-.0143;-5.2531,1.3783,-.0265;-3.0848,2.6278,-.0221;-.9694,3.8772,-.0178;1.5323,3.8898,-.0087; chk=anthracene-H2+.c3.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+.c3.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.c3.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 46 45 739.1357021551 22 22 22 1.00e+00 60 F 0.000000 1.370405 0.000000 2.381822 1.424257 0.000000 3.690747 2.475825 1.408904 0.000000 4.847936 3.775299 2.466695 1.412529 0.000000 6.125296 4.939513 3.761547 2.463765 1.416031 0.000000 7.292174 6.192659 4.910976 3.740128 2.444305 1.397891 0.000000 7.341110 6.429246 5.034924 4.156733 2.744324 2.371149 1.385441 0.000000 6.429245 5.703903 4.279759 3.753883 2.470268 2.839740 2.463239 1.370405 0.000000 5.034924 4.279759 2.855726 2.458997 1.442516 2.474672 2.847667 2.381822 1.424257 0.000000 4.156732 3.753883 2.458997 2.812149 2.459006 3.752281 4.256155 3.690748 2.475826 1.408905 0.000000 2.744324 2.470269 1.442517 2.459005 2.859318 4.275320 5.124698 4.847936 3.775299 2.466695 1.412528 0.000000 2.371149 2.839741 2.474673 3.752281 4.275321 5.691337 6.510827 6.125297 4.939513 3.761548 2.463765 1.416032 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2.160388 2.685739 4.078338 5.586571 4.985656 5.573761 5.959600 2.502569 0.000000 3.365429 3.926176 3.456906 4.623230 4.905652 6.299995 6.940602 6.347792 5.052427 4.099026 2.693410 2.167268 1.086438 2.156844 5.012342 5.573759 7.024901 8.025907 4.959363 2.456865 0.000000 2.166536 3.436203 3.933004 5.341640 6.187984 7.582468 8.542254 8.261440 7.103455 5.882889 4.628204 3.434533 2.168213 1.085593 4.323559 5.959595 8.025906 9.591592 7.235355 4.786529 2.501749 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:-3.5865,.7812,.0001;-2.4227,1.5048,0;-1.2047,.7665,0;.0511,1.4051,-.0001;1.2603,.675,-.0001;2.5139,1.3335,0;3.7034,.5993,.0001;3.5865,-.7812,.0001;2.4227,-1.5048,0;1.2047,-.7665,-.0001;-.0511,-1.4051,-.0001;-1.2603,-.675,0;-2.5139,-1.3335,0;-3.7034,-.5993,.0001;-2.4101,2.591,0;.0904,2.4912,-.0002;2.5463,2.4195,-.0001;4.669,1.0956,.0002;2.4101,-2.591,-.0001;-.0904,-2.4912,-.0001;-2.5463,-2.4195,0;-4.669,-1.0956,.0001; 2.1705238 0.4713091 0.3872264 14 -538.052632888 1.7804 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 0.36364 0.00952 0.05352 -0.01014 0.00848 0.03479 0.01886 0.36364 0.00952 0.05352 -0.01014 0.00848 0.03479 0.01886 0.01356 0.00380 0.00507 0.01131 0.01356 0.00380 0.00507 0.01131 408.79755 10.70237 60.16749 -11.39474 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4.83307 4.92922 4.94356 4.97864 4.99092 5.05941 5.11758 5.30639 5.43683 5.45992 5.56929 5.63229 5.63406 5.71967 5.75148 5.79855 5.81784 5.85039 6.14993 6.15367 6.26587 6.28610 6.59650 6.93533 6.93734 6.95921 6.96325 7.00214 7.00656 7.04230 7.05917 7.05974 7.06943 7.07088 7.08315 7.08498 7.10406 7.15170 7.15499 7.16871 7.18106 7.19805 7.20293 7.20294 7.25683 7.25965 7.28982 7.30110 7.30177 7.32438 7.35171 7.36488 7.37213 7.40276 7.40901 7.41387 7.42545 7.48572 7.48870 7.49601 7.51012 7.60000 7.61084 7.62067 7.67728 7.68446 7.68861 7.68921 7.70564 7.72887 7.75914 7.82060 7.88242 7.88921 7.91219 7.92478 7.96852 8.00357 8.01717 8.03808 8.06322 8.08608 8.12719 8.19734 8.20712 8.23088 8.24117 8.25069 8.25084 8.26122 8.26690 8.26997 8.29249 8.29299 8.29582 8.30606 8.33296 8.34848 8.40893 8.45519 8.47943 8.53226 8.55387 8.59057 8.63901 8.66741 9.10855 9.19044 9.24739 9.34910 9.37775 9.43432 9.48114 9.49783 9.58212 9.61425 9.61795 24.63741 24.75818 24.95095 25.04488 25.09710 25.10486 25.46039 25.46795 25.52311 25.61208 25.62523 25.64626 25.81721 25.86125 2-A. 0.5231 0.8523 -1.0E-4 1.0E-4 0.0 1.0 0.8523 -0.5231 -0.0 -0.5648 -0.5165 1.0813 -75.796 -69.31 145.105 -27.046 -24.731 51.777 -25.283 -23.119 48.402 1 C 13 1.0E-4 0.0 1.0 -0.3084 0.9512 -0.0 0.9512 0.3084 -1.0E-4 -0.2816 0.0821 0.1996 -37.79 11.011 26.779 -13.484 3.929 9.555 -12.605 3.673 8.932 2 C 13 0.5087 0.8609 -0.0 -1.0E-4 1.0E-4 1.0 0.8609 -0.5087 1.0E-4 -0.0583 0.01 0.0483 -7.825 1.338 6.487 -2.792 0.477 2.315 -2.61 0.446 2.164 3 C 13 0.0 1.0E-4 1.0 -0.2407 0.9706 -1.0E-4 0.9706 0.2407 -0.0 -0.355 0.1646 0.1904 -47.642 22.086 25.556 -17.0 7.881 9.119 -15.892 7.367 8.525 4 C 13 0.5857 0.8106 0.0 0.8106 -0.5857 0.0 -0.0 0.0 1.0 -0.0162 -0.0046 0.0208 -2.179 -0.614 2.794 -0.778 -0.219 0.997 -0.727 -0.205 0.932 5 C 13 -1.0E-4 1.0E-4 1.0 0.5848 0.8112 -0.0 0.8112 -0.5848 1.0E-4 -0.1795 0.0409 0.1386 -24.084 5.486 18.598 -8.594 1.957 6.636 -8.034 1.83 6.204 6 C 13 -1.0E-4 1.0E-4 1.0 0.9833 0.1819 1.0E-4 -0.1819 0.9833 -1.0E-4 -0.1389 0.0082 0.1307 -18.639 1.1 17.54 -6.651 0.392 6.259 -6.217 0.367 5.851 7 C 13 0.5231 0.8523 1.0E-4 -1.0E-4 -0.0 1.0 0.8523 -0.5231 1.0E-4 -0.5648 -0.5165 1.0813 -75.796 -69.31 145.105 -27.046 -24.731 51.777 -25.283 -23.119 48.402 8 C 13 -1.0E-4 -1.0E-4 1.0 -0.3084 0.9512 1.0E-4 0.9512 0.3084 1.0E-4 -0.2816 0.0821 0.1996 -37.79 11.011 26.779 -13.484 3.929 9.555 -12.605 3.673 8.932 9 C 13 0.5087 0.8609 -0.0 2.0E-4 -1.0E-4 1.0 0.8609 -0.5087 -2.0E-4 -0.0583 0.01 0.0483 -7.825 1.338 6.487 -2.792 0.477 2.315 -2.61 0.446 2.164 10 C 13 0.0 -1.0E-4 1.0 -0.2407 0.9706 1.0E-4 0.9706 0.2407 0.0 -0.355 0.1646 0.1904 -47.642 22.086 25.556 -17.0 7.881 9.119 -15.892 7.367 8.525 11 C 13 0.5857 0.8106 -0.0 0.8106 -0.5857 -0.0 0.0 -0.0 1.0 -0.0162 -0.0046 0.0208 -2.179 -0.614 2.794 -0.778 -0.219 0.997 -0.727 -0.205 0.932 12 C 13 1.0E-4 -0.0 1.0 0.5848 0.8112 -0.0 0.8112 -0.5848 -1.0E-4 -0.1795 0.0409 0.1386 -24.084 5.486 18.598 -8.594 1.957 6.636 -8.034 1.83 6.204 13 C 13 0.0 -0.0 1.0 0.9833 0.1819 -0.0 -0.1819 0.9833 0.0 -0.1389 0.0082 0.1307 -18.639 1.1 17.54 -6.651 0.392 6.259 -6.217 0.367 5.851 14 C 13 -0.5288 0.8488 -2.0E-4 -0.0 2.0E-4 1.0 0.8488 0.5288 -1.0E-4 -0.0132 -0.0098 0.023 -7.037 -5.225 12.262 -2.511 -1.864 4.375 -2.347 -1.743 4.09 15 H 1 0.0144 0.9999 -1.0E-4 0.0 1.0E-4 1.0 0.9999 -0.0144 -0.0 -0.0216 -0.0015 0.023 -11.5 -0.794 12.293 -4.103 -0.283 4.387 -3.836 -0.265 4.101 16 H 1 -1.0E-4 -2.0E-4 1.0 0.1265 0.992 2.0E-4 0.992 -0.1265 1.0E-4 -0.0036 -0.0015 0.005 -1.912 -0.778 2.69 -0.682 -0.278 0.96 -0.638 -0.26 0.897 17 H 1 0.9587 -0.2846 2.0E-4 -2.0E-4 1.0E-4 1.0 0.2846 0.9587 -0.0 -0.0154 -0.0106 0.026 -8.224 -5.641 13.865 -2.935 -2.013 4.947 -2.743 -1.881 4.625 18 H 1 -0.5288 0.8488 2.0E-4 0.0 -2.0E-4 1.0 0.8488 0.5288 1.0E-4 -0.0132 -0.0098 0.023 -7.037 -5.225 12.262 -2.511 -1.864 4.375 -2.347 -1.743 4.09 19 H 1 0.0144 0.9999 1.0E-4 -0.0 -1.0E-4 1.0 0.9999 -0.0144 0.0 -0.0216 -0.0015 0.023 -11.5 -0.794 12.293 -4.103 -0.283 4.387 -3.836 -0.265 4.101 20 H 1 1.0E-4 2.0E-4 1.0 0.1265 0.992 -2.0E-4 0.992 -0.1265 -1.0E-4 -0.0036 -0.0015 0.005 -1.912 -0.778 2.69 -0.682 -0.278 0.96 -0.638 -0.26 0.897 21 H 1 -0.0000 0.0000 -0.0001 0.0001 -37.1065 -54.5426 -81.7339 6.3543 -0.0001 0.0000 20.6878 3.2517 -23.9396 6.3543 -0.0001 0.0000 -0.0000 0.0000 -0.0004 -0.0001 0.0000 0.0041 -0.0000 -0.0000 -0.0026 0.0015 -2283.5585 -576.6421 -90.7935 183.8769 0.0019 10.3142 0.0000 -0.0002 0.0001 -497.9284 -536.7699 -146.0495 0.0015 -0.0016 3.1710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 ZGHIDA 2020-01-27T00:00:00.000 0 anthracene-H2+.c3.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-538.0526329 S2=1.780403 S2-1=0. S2A=0.85408 RMSD=6.599e-09 Dipole=0.000003,0.0000015,-0.0000552 Quadrupole=7.4283569,10.3697359,-17.7980928,7.8848226,0.0692503,-0.048158 PG=C01 [X(C14H8)] 0 1.6178150996 1.7249793806 -0.0025860555 0 1.0194464055 0.4921115932 -0.001448411 0 -0.4045766921 0.4668095921 -0.0065605605 0 -1.1261101517 -0.7433144133 -0.0059048797 0 -2.5383638901 -0.7707352372 -0.010879435 0 -3.2473513765 -1.9964925209 -0.0100537304 0 -4.6451683019 -2.0100834828 -0.0149164604 0 -5.2826551926 -0.7800324045 -0.0205293537 0 -4.6842851072 0.452835142 -0.0218683359 0 -3.2602621641 0.4781366549 -0.0168526141 0 -2.5387277406 1.6882611974 -0.0175707056 0 -1.1264752056 1.715681814 -0.0125430501 0 -0.4174871175 2.9414397907 -0.0132728574 0 0.9803283893 2.9550308178 -0.0082178026 0 1.5883074434 -0.4333619406 0.0030579616 0 -0.5799949904 -1.6828734604 -0.0014692949 0 -2.6954460297 -2.9322958804 -0.0055863878 0 -5.1971504296 -2.9448704457 -0.0142834324 0 -5.2531438084 1.3783094882 -0.0264889421 0 -3.0848380238 2.6278223779 -0.022145316 0 -0.9693916391 3.8772431443 -0.0178210873 0 1.5323092232 3.8898185327 -0.0087252494