Gaussian 16 GINC-BELVIS15 ZGHIDA anthracene-Hb.q2.m4 EM64L-G16RevB.01 20-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 23 23 44 47 255 (6D, 7F) 6-31G(d,p) 63 63 C1[X(C14H9)] C1[X(C14H9)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 2 4 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/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;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-Hb.q2.m4.gjf-146351/Gau-24743.inp" -scrdir="/temporal/zghida/anthracene-Hb.q2.m4.gjf-146351/" chk=anthracene-Hb.q2.m4.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-Hb.q2.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3646 1.4258 1.1 1.4328 1.1005 1.3991 1.4287 1.3991 1.4328 1.4288 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 121.7035 118.7822 119.5142 120.9763 121.7006 119.5092 118.7901 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 14 14 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 16 3 16 13 23 13 23 4 12 4 12 5 5 11 13 11 13 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 23 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 -179.9865 0.065 -0.106 179.9455 179.9003 -0.1515 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 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 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 255 A 255 A 455 255 750.2736349375 23 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01729 0.01741 0.01762 0.01785 0.01810 0.01904 0.01973 0.01975 0.01997 0.02003 0.02100 0.02101 0.02109 0.02111 0.02144 0.02144 0.02223 0.02227 0.02345 0.02347 0.11947 0.15871 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16037 0.20047 0.22000 0.22104 0.22588 0.22603 0.23541 0.24463 0.24491 0.25000 0.33577 0.33630 0.33630 0.33634 0.33643 0.33681 0.33682 0.33684 0.35035 0.35906 0.36155 0.37511 0.38658 0.39688 0.40239 0.41169 0.42061 0.42798 0.45018 0.45489 0.45768 0.48777 0.49894 0.51336 0.53311 -2.79351538e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.68559 2.67129 2.05364 2.65646 2.05226 2.63121 2.75545 2.63121 2.65646 2.75545 2.68558 2.05226 2.67129 2.05364 2.60763 2.05078 2.74526 2.05358 2.66104 2.66104 2.05363 2.74526 2.60763 2.05358 2.05078 2.11776 2.07508 2.09035 2.09536 2.09284 2.09498 2.17921 2.08024 2.02374 2.21382 2.17921 2.02374 2.08023 2.09536 2.09498 2.09284 2.11776 2.07508 2.09035 2.09348 2.08931 2.10040 2.10788 2.10354 2.07176 2.07165 2.09128 2.12025 2.12250 2.08034 2.08034 2.09128 2.07165 2.12025 2.10788 2.07176 2.10354 2.09348 2.08931 2.10040 0.00001 3.14157 3.14159 -0.00005 -0.00001 3.14158 -3.14159 0.00001 3.14158 -0.00001 0.00002 -3.14156 3.14158 -0.00002 3.14159 0.00001 0.00001 -3.14158 -3.14156 0.00002 -3.14158 -0.00003 0.00003 3.14158 3.14156 -0.00001 -0.00005 3.14157 0.00001 -3.14156 -3.14154 0.00008 -0.00003 3.14159 3.14154 -0.00003 0.00000 -3.14159 3.14157 -0.00002 0.00003 -3.14159 -3.14156 0.00001 -0.00000 3.14156 -3.14157 -0.00000 0.00000 3.14159 -3.14156 0.00002 -0.00001 3.14156 3.14159 -0.00003 0.00001 -3.14158 -3.14156 0.00004 -0.00002 -0.00004 -0.00001 0.00007 -0.00000 -0.00001 -0.00006 -0.00001 0.00007 -0.00006 -0.00002 -0.00000 -0.00004 -0.00001 0.00008 -0.00001 -0.00003 -0.00000 0.00003 0.00003 -0.00000 -0.00003 0.00008 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 0.00005 -0.00005 -0.00002 0.00005 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00003 -0.00003 0.00004 -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 -0.00011 -0.00013 -0.00002 0.00006 -0.00002 -0.00006 -0.00001 -0.00006 0.00006 -0.00001 -0.00011 -0.00002 -0.00013 -0.00003 0.00008 -0.00005 -0.00021 -0.00000 -0.00004 -0.00004 0.00002 -0.00021 0.00008 -0.00000 -0.00005 -0.00004 -0.00014 0.00018 0.00018 -0.00014 -0.00004 -0.00004 -0.00019 0.00023 -0.00028 -0.00004 0.00023 -0.00019 0.00018 -0.00004 -0.00014 -0.00004 -0.00014 0.00019 -0.00010 0.00024 -0.00014 0.00013 -0.00015 0.00002 0.00003 -0.00014 0.00011 0.00010 -0.00005 -0.00005 -0.00014 0.00003 0.00011 0.00013 0.00002 -0.00015 -0.00010 0.00024 -0.00014 0.00005 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00007 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00002 -0.00000 0.00006 -0.00001 0.00008 0.00001 -0.00003 0.00001 -0.00006 -0.00001 -0.00007 -0.00004 0.00001 0.00003 0.00002 0.00006 -0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00004 0.00000 -0.00004 -0.00000 -0.00006 0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00016 0.00003 0.00003 -0.00017 0.00003 0.00016 -0.00017 0.00004 0.00003 -0.00004 0.00001 0.00014 0.00002 0.00007 0.00002 0.00009 0.00009 0.00001 0.00007 0.00014 0.00002 0.00002 -0.00004 0.00005 -0.00000 0.00006 0.00006 -0.00012 -0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00006 -0.00012 0.00006 -0.00004 0.00005 -0.00000 -0.00005 0.00010 -0.00005 0.00008 -0.00007 -0.00000 -0.00004 0.00002 0.00001 -0.00007 0.00003 0.00003 0.00002 -0.00004 0.00001 0.00008 -0.00000 -0.00007 -0.00005 0.00010 -0.00005 -0.00008 0.00003 -0.00003 0.00009 0.00004 0.00003 -0.00002 -0.00003 0.00011 0.00008 -0.00001 -0.00004 0.00000 0.00003 -0.00000 -0.00003 -0.00003 -0.00006 -0.00006 -0.00001 -0.00010 0.00005 -0.00014 0.00000 0.00008 -0.00001 0.00012 0.00003 0.00009 0.00003 -0.00005 -0.00012 -0.00002 -0.00008 0.00005 -0.00001 -0.00001 -0.00001 0.00006 0.00006 -0.00004 0.00005 -0.00004 0.00004 0.00001 0.00010 -0.00008 0.00001 0.00001 0.00004 -0.00008 -0.00005 -0.00002 0.00005 -0.00005 0.00002 0.00001 0.00002 -0.00005 -0.00005 -0.00007 -0.00017 -0.00001 0.00022 0.00001 -0.00003 -0.00018 -0.00003 0.00022 -0.00018 -0.00007 0.00001 -0.00017 -0.00001 0.00022 -0.00003 -0.00014 0.00001 0.00005 0.00005 0.00002 -0.00014 0.00022 0.00001 -0.00003 -0.00009 -0.00009 0.00018 0.00025 -0.00009 -0.00016 -0.00006 -0.00020 0.00026 -0.00032 -0.00006 0.00026 -0.00020 0.00025 -0.00016 -0.00009 -0.00009 -0.00010 0.00018 -0.00015 0.00034 -0.00019 0.00020 -0.00022 0.00002 -0.00001 -0.00012 0.00013 0.00003 -0.00002 -0.00002 -0.00012 -0.00001 0.00013 0.00020 0.00002 -0.00022 -0.00015 0.00034 -0.00019 -0.00004 0.00003 -0.00000 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00003 -0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 -0.00006 0.00001 0.00004 -0.00000 0.00006 0.00002 0.00002 -0.00002 -0.00005 -0.00009 0.00001 -0.00002 0.00005 0.00002 -0.00000 0.00001 0.00003 0.00004 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00000 0.00004 -0.00001 0.00003 -0.00000 0.00000 -0.00004 -0.00004 2.68552 2.67112 2.05363 2.65668 2.05227 2.63118 2.75527 2.63118 2.65668 2.75527 2.68552 2.05227 2.67112 2.05363 2.60785 2.05075 2.74511 2.05359 2.66109 2.66109 2.05366 2.74511 2.60785 2.05359 2.05075 2.11767 2.07498 2.09053 2.09561 2.09275 2.09482 2.17915 2.08003 2.02400 2.21350 2.17915 2.02400 2.08003 2.09561 2.09482 2.09275 2.11767 2.07498 2.09053 2.09333 2.08965 2.10021 2.10809 2.10332 2.07178 2.07165 2.09116 2.12038 2.12254 2.08032 2.08032 2.09116 2.07165 2.12038 2.10809 2.07178 2.10332 2.09333 2.08965 2.10021 -0.00002 -3.14159 3.14158 0.00001 0.00001 -3.14159 3.14159 -0.00001 -3.14157 0.00002 0.00000 3.14159 3.14159 0.00000 3.14159 -0.00001 -0.00001 3.14158 3.14159 0.00000 3.14157 0.00000 -0.00003 3.14159 -3.14158 -0.00001 0.00001 3.14159 0.00003 -3.14157 -3.14159 -0.00001 -0.00002 3.14157 3.14159 -0.00001 0.00000 -3.14158 -3.14158 0.00001 -0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14157 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000023 0.000443 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.391142e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.4212 1.4136 1.0867 1.4057 1.086 1.3924 1.4581 1.3924 1.4057 1.4581 1.4212 1.086 1.4136 1.0867 1.3799 1.0852 1.4527 1.0867 1.4082 1.4082 1.0867 1.4527 1.3799 1.0867 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 121.3387 118.8933 119.768 120.0553 119.911 120.0337 124.8594 119.1887 115.9519 126.8425 124.8594 115.9519 119.1887 120.0553 120.0337 119.9109 121.3387 118.8933 119.768 119.9475 119.7086 120.3439 120.7728 120.5242 118.703 118.6969 119.8216 121.4814 121.6104 119.1949 119.1948 119.8217 118.6969 121.4815 120.7728 118.703 120.5241 119.9475 119.7085 120.3439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 16 3 16 13 23 13 23 4 12 4 12 5 5 11 13 11 13 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 0.0007 -180.0015 179.9996 -0.0026 -0.0007 -180.0007 180.0004 0.0005 -180.001 -0.0005 0.0012 180.0017 179.9993 -0.0012 180.0 0.0003 0.0005 180.0008 180.002 0.0011 180.0008 -0.0018 0.0016 179.9991 -180.002 -0.0004 -0.0027 179.9989 0.0005 -179.9979 -179.997 0.0046 -0.0015 179.9999 179.9969 -0.0017 0.0003 -179.9999 -180.0011 -0.0013 0.0018 -179.9998 180.0019 0.0003 -0.0002 -180.0016 180.0014 0.0 0.0002 -180.0002 180.0016 0.0013 -0.0003 -180.0018 180.0 -0.0015 0.0005 -179.9995 180.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 3.714613 2.473359 1.399130 0.000000 4.867377 3.754853 2.435168 1.399097 0.000000 6.162073 4.946686 3.754872 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0.70360 0.71496 0.73081 0.74594 0.74708 0.79230 0.83047 0.83353 0.84680 0.88880 0.90134 0.90266 0.91555 0.92743 0.96101 0.99846 1.00989 1.02265 1.02612 1.04163 1.07530 1.08478 1.08517 1.08712 1.10192 1.13596 1.13811 1.16016 1.17128 1.19703 1.22112 1.37303 1.39006 1.39282 1.43828 1.43877 1.47795 1.49472 1.49937 1.52039 1.53743 1.54382 1.55373 1.55774 1.56952 1.57620 1.60293 1.60761 1.61551 1.62319 1.62518 1.67069 1.67435 1.67770 1.69079 1.74228 1.74701 1.75536 1.76553 1.85548 1.86244 1.89240 1.90813 1.92722 1.93780 1.98315 1.98612 1.98794 2.00528 2.02667 2.05764 2.08402 2.08746 2.10154 2.10681 2.12727 2.13798 2.14647 2.14917 2.15060 2.19455 2.21946 2.23283 2.24108 2.24168 2.25612 2.27151 2.27668 2.29407 2.32125 2.32630 2.33140 2.37088 2.40757 2.41637 2.41739 2.43065 2.48158 2.49710 2.53768 2.57521 2.65255 2.72096 2.73609 2.76971 2.80600 2.85815 2.86232 2.93687 2.93751 2.98824 2.98968 3.00191 3.06331 3.13968 3.15605 3.24171 3.50096 3.50705 3.73872 3.75905 3.79156 3.80146 3.80949 3.83137 3.86511 3.95473 4.05677 4.08637 4.16236 4.20125 4.42205 4.58605 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1871 0.9823 0.0 0.9823 0.1871 -0.0 0.0 -0.0 1.0 -0.1481 -0.1326 0.2806 -19.868 -17.792 37.659 -7.089 -6.348 13.438 -6.627 -5.935 12.562 1 C 13 -0.044 0.999 0.0 0.999 0.044 -0.0 0.0 -0.0 1.0 -0.16 -0.1111 0.2711 -21.466 -14.912 36.378 -7.66 -5.321 12.981 -7.16 -4.974 12.134 2 C 13 -0.0 -0.0 1.0 -0.5612 0.8276 0.0 0.8276 0.5612 0.0 -0.1466 0.0133 0.1333 -19.673 1.78 17.893 -7.02 0.635 6.385 -6.562 0.594 5.969 3 C 13 1.0 -0.0 0.0 -0.0 -0.0 1.0 0.0 1.0 0.0 -0.6848 -0.1352 0.8201 -91.895 -18.148 110.043 -32.79 -6.476 39.266 -30.653 -6.053 36.706 4 C 13 0.0 -0.0 1.0 0.5612 0.8276 -0.0 0.8276 -0.5612 -0.0 -0.1466 0.0133 0.1333 -19.673 1.78 17.893 -7.02 0.635 6.385 -6.562 0.594 5.969 5 C 13 0.044 0.999 0.0 0.999 -0.044 -0.0 0.0 -0.0 1.0 -0.16 -0.1111 0.2711 -21.466 -14.912 36.378 -7.66 -5.321 12.981 -7.16 -4.974 12.134 6 C 13 0.1871 0.9823 -1.0E-4 0.9823 -0.1871 -0.0 0.0 0.0 1.0 -0.1481 -0.1326 0.2806 -19.868 -17.792 37.659 -7.089 -6.348 13.438 -6.627 -5.935 12.562 7 C 13 -0.0 -0.0 1.0 -0.218 0.976 0.0 0.976 0.218 0.0 -0.0126 0.0047 0.0079 -1.695 0.631 1.063 -0.605 0.225 0.379 -0.565 0.211 0.355 8 C 13 0.6437 0.7653 0.0 0.7653 -0.6437 0.0 -0.0 0.0 1.0 -0.1452 -0.1164 0.2616 -19.488 -15.62 35.108 -6.954 -5.573 12.527 -6.501 -5.21 11.711 9 C 13 0.9919 0.1269 0.0 -0.1269 0.9919 0.0 -0.0 -0.0 1.0 -0.1501 -0.0613 0.2114 -20.143 -8.226 28.369 -7.187 -2.935 10.123 -6.719 -2.744 9.463 10 C 13 -0.0 1.0 -0.0 1.0 0.0 -0.0 0.0 0.0 1.0 -0.064 -0.0566 0.1206 -8.586 -7.599 16.186 -3.064 -2.712 5.776 -2.864 -2.535 5.399 11 C 13 0.9919 -0.1269 -0.0 0.1269 0.9919 0.0 0.0 -0.0 1.0 -0.1501 -0.0613 0.2114 -20.143 -8.226 28.369 -7.187 -2.935 10.123 -6.719 -2.744 9.463 12 C 13 -0.6437 0.7653 -0.0 0.7653 0.6437 -0.0 -0.0 0.0 1.0 -0.1452 -0.1164 0.2616 -19.488 -15.62 35.108 -6.954 -5.573 12.527 -6.501 -5.21 11.711 13 C 13 -0.0 -0.0 1.0 0.218 0.976 0.0 0.976 -0.218 0.0 -0.0126 0.0047 0.0079 -1.695 0.631 1.063 -0.605 0.225 0.379 -0.565 0.211 0.355 14 C 13 0.3275 0.9449 0.0 -0.0 -0.0 1.0 0.9449 -0.3275 0.0 -0.021 -0.0072 0.0282 -11.18 -3.864 15.044 -3.989 -1.379 5.368 -3.729 -1.289 5.018 15 H 1 -0.0 -0.0 1.0 0.9965 0.0834 0.0 -0.0834 0.9965 0.0 -0.0149 -0.0043 0.0193 -7.973 -2.308 10.281 -2.845 -0.824 3.669 -2.659 -0.77 3.429 16 H 1 0.0 -0.0 1.0 0.9965 -0.0834 -0.0 0.0834 0.9965 0.0 -0.0149 -0.0043 0.0193 -7.973 -2.308 10.281 -2.845 -0.824 3.669 -2.659 -0.77 3.429 17 H 1 -0.3275 0.9449 -0.0 1.0E-4 0.0 1.0 0.9449 0.3275 -1.0E-4 -0.021 -0.0072 0.0282 -11.18 -3.864 15.044 -3.989 -1.379 5.368 -3.729 -1.289 5.018 18 H 1 -0.0 -0.0 1.0 0.3874 0.9219 0.0 0.9219 -0.3874 0.0 -0.0069 -0.0025 0.0094 -3.657 -1.352 5.009 -1.305 -0.482 1.787 -1.22 -0.451 1.671 19 H 1 0.9898 0.1423 0.0 -0.0 0.0 1.0 -0.1423 0.9898 -0.0 -0.0173 -0.0084 0.0257 -9.207 -4.486 13.693 -3.285 -1.601 4.886 -3.071 -1.497 4.568 20 H 1 -0.0 0.0 1.0 1.0 -0.0 0.0 0.0 1.0 -0.0 -0.0113 -0.0057 0.017 -6.024 -3.036 9.06 -2.149 -1.083 3.233 -2.009 -1.013 3.022 21 H 1 0.9898 -0.1423 -0.0 0.0 0.0 1.0 0.1423 0.9898 -0.0 -0.0173 -0.0084 0.0257 -9.207 -4.486 13.693 -3.285 -1.601 4.886 -3.071 -1.497 4.568 22 H 1 -0.0000 0.3179 -0.0000 0.3179 25.1769 -43.6165 -77.3319 -0.0000 -0.0002 -0.0001 57.1007 -11.6927 -45.4080 -0.0000 -0.0002 -0.0001 0.0000 7.6339 -0.0000 0.0000 -12.9185 0.0008 -0.0000 -0.1920 -0.0006 0.0009 -1257.7123 -509.1767 -76.3089 -0.0001 -0.0038 -0.0000 -0.0003 -0.0002 -0.0001 -368.3593 -531.3432 -131.8300 -0.0019 -0.0004 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 4-A -538.1408492 3.781681 0. 3.750415 5.918E-9 4.927E-5 29.3164578,4.4426248,-33.7590826,22.3453214,0.1651039,-0.0267378 C01 [X(C14H9)] -0.0633866 0.1078215 -0.0005409 -0.000015548 0.000009628 0.000002859 0.000065274 0.000066999 -0.000003409 -0.000169288 0.000018387 -0.000000825 0.000036771 -0.000062662 0.000002073 0.000066191 0.000156953 0.000001611 -0.000090095 -0.000024628 -0.000004728 -0.000001134 0.000018250 0.000003019 -0.000067966 -0.000126529 0.000001466 0.000104886 0.000045646 0.000000171 -0.000059631 -0.000065179 -0.000002410 0.000002971 -0.000004816 -0.000001624 0.000086171 0.000020527 0.000000757 -0.000091141 -0.000069398 -0.000002073 0.000143991 -0.000002289 0.000000814 -0.000007372 -0.000010625 -0.000000795 -0.000008909 -0.000003705 0.000001276 0.000007571 0.000005991 0.000001595 0.000012937 0.000001216 -0.000001497 0.000012897 0.000027775 -0.000000762 -0.000010033 -0.000008361 0.000000670 -0.000000058 -0.000000079 0.000001022 0.000012135 0.000004625 0.000001424 -0.000030620 0.000002276 -0.000000635 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6993,1.7523,-.0018;1.0284,.4994,-.0007;-.3766,.4531,-.0057;-1.1343,-.715,-.0052;-2.5235,-.809,-.0099;-3.2473,-2.0141,-.0091;-4.6682,-1.991,-.0143;-5.3837,-.7719,-.0204;-4.7011,.4274,-.0213;-3.2486,.456,-.0161;-2.537,1.6711,-.0169;-1.1292,1.7019,-.0119;-.3979,2.9571,-.0128;.982,2.9703,-.0078;2.7859,1.766,.0021;1.6026,-.4224,.0039;-2.7211,-2.9642,-.0046;-5.2087,-2.9338,-.0136;-6.4688,-.7851,-.0242;-5.2416,1.3701,-.0259;-3.0878,2.6079,-.0215;-.9587,3.8879,-.0174;1.5212,3.9121,-.0085; Gaussian 16 GINC-BELVIS15 ZGHIDA anthracene-Hb.q2.m4 EM64L-G16RevB.01 63 C1[X(C14H9)] 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 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6993,1.7523,-.0018;1.0284,.4994,-.0007;-.3766,.4531,-.0057;-1.1343,-.715,-.0052;-2.5235,-.809,-.0099;-3.2473,-2.0141,-.0091;-4.6682,-1.991,-.0143;-5.3837,-.7719,-.0204;-4.7011,.4274,-.0213;-3.2486,.456,-.0161;-2.537,1.6711,-.0169;-1.1292,1.7019,-.0119;-.3979,2.9571,-.0128;.982,2.9703,-.0078;2.7859,1.766,.0021;1.6026,-.4224,.0039;-2.7211,-2.9642,-.0046;-5.2087,-2.9338,-.0136;-6.4688,-.7851,-.0242;-5.2416,1.3701,-.0259;-3.0878,2.6079,-.0215;-.9587,3.8879,-.0174;1.5212,3.9121,-.0085; anthracene-Hb.q2.m4 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.4212 1.4136 1.0867 1.4057 1.086 1.3924 1.4581 1.3924 1.4057 1.4581 1.4212 1.086 1.4136 1.0867 1.3799 1.0852 1.4527 1.0867 1.4082 1.4082 1.0867 1.4527 1.3799 1.0867 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 121.3387 118.8933 119.768 120.0553 119.911 120.0337 124.8594 119.1887 115.9519 126.8425 124.8594 115.9519 119.1887 120.0553 120.0337 119.9109 121.3387 118.8933 119.768 119.9475 119.7086 120.3439 120.7728 120.5242 118.703 118.6969 119.8216 121.4814 121.6104 119.1949 119.1948 119.8217 118.6969 121.4815 120.7728 118.703 120.5241 119.9475 119.7085 120.3439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 14 14 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 16 3 16 13 23 13 23 4 12 4 12 5 5 11 13 11 13 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 23 0.0007 179.9985 179.9996 -0.0026 -0.0007 179.9993 -179.9996 0.0005 179.999 -0.0005 0.0012 -179.9983 179.9993 -0.0012 180.0 0.0003 0.0005 -179.9992 -179.998 0.0011 -179.9992 -0.0018 0.0016 179.9991 179.998 -0.0004 -0.0027 179.9989 0.0005 -179.9979 -179.997 0.0046 -0.0015 179.9999 179.9969 -0.0017 0.0003 -179.9999 179.9989 -0.0013 0.0018 -179.9998 -179.9981 0.0003 -0.0002 179.9984 -179.9986 0.0 0.0002 179.9998 -179.9984 0.0013 -0.0003 179.9982 180.0 -0.0015 0.0005 -179.9995 -179.998 0.002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01011 0.01036 0.01072 0.01080 0.01293 0.01319 0.01667 0.01930 0.01968 0.02176 0.02180 0.02285 0.02311 0.02396 0.02427 0.02466 0.02716 0.02727 0.02765 0.02771 0.05236 0.11401 0.11585 0.11665 0.11924 0.12221 0.12583 0.12601 0.12748 0.13256 0.15718 0.17428 0.18393 0.18502 0.18852 0.19253 0.19569 0.19842 0.21346 0.23194 0.27293 0.30815 0.31741 0.31873 0.34600 0.35228 0.36098 0.36215 0.36297 0.36389 0.36414 0.36418 0.36508 0.36610 0.36644 0.36849 0.39674 0.39904 0.42087 0.44115 0.46232 0.49394 0.49571 Angle between quadratic step and forces= 33.74 degrees. 1 2 0.00041244 0.00000009 0.00000006 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 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.68559 2.67129 2.05364 2.65646 2.05226 2.63121 2.75545 2.63121 2.65646 2.75545 2.68558 2.05226 2.67129 2.05364 2.60763 2.05078 2.74526 2.05358 2.66104 2.66104 2.05363 2.74526 2.60763 2.05358 2.05078 2.11776 2.07508 2.09035 2.09536 2.09284 2.09498 2.17921 2.08024 2.02374 2.21382 2.17921 2.02374 2.08023 2.09536 2.09498 2.09284 2.11776 2.07508 2.09035 2.09348 2.08931 2.10040 2.10788 2.10354 2.07176 2.07165 2.09128 2.12025 2.12250 2.08034 2.08034 2.09128 2.07165 2.12025 2.10788 2.07176 2.10354 2.09348 2.08931 2.10040 0.00001 3.14157 3.14159 -0.00005 -0.00001 3.14158 -3.14159 0.00001 3.14158 -0.00001 0.00002 -3.14156 3.14158 -0.00002 3.14159 0.00001 0.00001 -3.14158 -3.14156 0.00002 -3.14158 -0.00003 0.00003 3.14158 3.14156 -0.00001 -0.00005 3.14157 0.00001 -3.14156 -3.14154 0.00008 -0.00003 3.14159 3.14154 -0.00003 0.00000 -3.14159 3.14157 -0.00002 0.00003 -3.14159 -3.14156 0.00001 -0.00000 3.14156 -3.14157 -0.00000 0.00000 3.14159 -3.14156 0.00002 -0.00001 3.14156 3.14159 -0.00003 0.00001 -3.14158 -3.14156 0.00004 -0.00002 -0.00004 -0.00001 0.00007 -0.00000 -0.00001 -0.00006 -0.00001 0.00007 -0.00006 -0.00002 -0.00000 -0.00004 -0.00001 0.00008 -0.00001 -0.00003 -0.00000 0.00003 0.00003 0.00000 -0.00003 0.00008 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 0.00005 -0.00005 -0.00002 0.00005 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00003 -0.00003 0.00004 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00099 -0.00004 0.00080 0.00003 -0.00003 -0.00127 -0.00003 0.00080 -0.00127 0.00020 0.00003 -0.00099 -0.00004 0.00069 -0.00005 0.00040 0.00002 0.00009 0.00009 -0.00000 0.00040 0.00069 0.00002 -0.00005 -0.00023 -0.00016 0.00040 0.00049 -0.00012 -0.00037 -0.00011 -0.00027 0.00038 -0.00057 -0.00011 0.00038 -0.00026 0.00049 -0.00037 -0.00012 -0.00023 -0.00016 0.00040 -0.00025 0.00062 -0.00037 0.00040 -0.00035 -0.00005 -0.00014 0.00004 0.00010 -0.00027 0.00013 0.00014 0.00004 -0.00014 0.00010 0.00040 -0.00006 -0.00035 -0.00025 0.00062 -0.00037 -0.00001 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00003 0.00001 0.00005 0.00002 -0.00001 -0.00004 -0.00005 -0.00008 0.00003 0.00000 0.00005 0.00003 -0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 0.00019 -0.00099 -0.00004 0.00080 0.00003 -0.00003 -0.00127 -0.00003 0.00080 -0.00127 0.00020 0.00003 -0.00099 -0.00004 0.00069 -0.00005 0.00040 0.00002 0.00009 0.00009 -0.00000 0.00040 0.00069 0.00002 -0.00005 -0.00023 -0.00016 0.00040 0.00049 -0.00012 -0.00037 -0.00011 -0.00027 0.00038 -0.00057 -0.00011 0.00038 -0.00026 0.00049 -0.00037 -0.00012 -0.00023 -0.00016 0.00040 -0.00025 0.00062 -0.00037 0.00040 -0.00035 -0.00005 -0.00014 0.00004 0.00010 -0.00027 0.00013 0.00014 0.00004 -0.00014 0.00010 0.00040 -0.00006 -0.00035 -0.00025 0.00062 -0.00037 -0.00001 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00003 0.00001 0.00005 0.00002 -0.00001 -0.00004 -0.00005 -0.00008 0.00003 0.00000 0.00005 0.00003 -0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 2.68578 2.67031 2.05360 2.65727 2.05228 2.63118 2.75418 2.63118 2.65727 2.75418 2.68578 2.05228 2.67031 2.05360 2.60832 2.05073 2.74566 2.05360 2.66113 2.66113 2.05363 2.74566 2.60832 2.05360 2.05073 2.11753 2.07492 2.09074 2.09585 2.09272 2.09461 2.17909 2.07997 2.02412 2.21325 2.17909 2.02412 2.07997 2.09585 2.09461 2.09272 2.11753 2.07492 2.09074 2.09323 2.08993 2.10003 2.10829 2.10319 2.07170 2.07151 2.09133 2.12035 2.12223 2.08048 2.08048 2.09133 2.07151 2.12035 2.10829 2.07170 2.10319 2.09323 2.08993 2.10003 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000023 0.001565 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.626889e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.4212 1.4136 1.0867 1.4057 1.086 1.3924 1.4581 1.3924 1.4057 1.4581 1.4212 1.086 1.4136 1.0867 1.3799 1.0852 1.4527 1.0867 1.4082 1.4082 1.0867 1.4527 1.3799 1.0867 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 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 2 2 3 3 3 4 5 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 16 3 16 13 23 13 23 4 12 4 12 5 5 11 13 11 13 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 0.0007 179.9985 179.9996 -0.0026 -0.0007 -180.0007 180.0004 0.0005 -180.001 -0.0005 0.0012 -179.9983 179.9993 -0.0012 180.0 0.0003 0.0005 180.0008 180.002 0.0011 180.0008 -0.0018 0.0016 179.9991 -180.002 -0.0004 -0.0027 -180.0011 0.0005 180.0021 -179.997 0.0046 -0.0015 -180.0001 -180.0031 -0.0017 0.0003 180.0001 179.9989 -0.0013 0.0018 180.0002 -179.9981 0.0003 -0.0002 179.9984 180.0014 0.0 0.0002 -180.0002 -179.9984 0.0013 -0.0003 179.9982 180.0 -0.0015 0.0005 -179.9995 -179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 255 A 255 A 255 455 255 47 44 745.1333998699 23 23 23 1.00e+00 60 F 0.000000 1.421151 0.000000 2.448854 1.405741 0.000000 3.757221 2.480380 1.392376 0.000000 4.938837 3.785268 2.490459 1.392376 0.000000 6.217237 4.959787 3.785268 2.480380 1.405740 0.000000 7.386279 6.217237 4.938837 3.757221 2.448853 1.421150 0.000000 7.519260 6.536906 5.154781 4.249749 2.860413 2.471348 1.413587 0.000000 6.536064 5.729990 4.324636 3.745303 2.504156 2.841636 2.418650 1.379900 0.000000 5.114925 4.277312 2.872115 2.416975 1.458120 2.470118 2.828936 2.462886 1.452727 0.000000 4.237090 3.753049 2.480166 2.767895 2.480166 3.753048 4.237089 3.751169 2.495982 1.408162 0.000000 2.828936 2.470119 1.458120 2.416975 2.872115 4.277311 5.114924 4.921385 3.792471 2.458555 1.408162 0.000000 2.418651 2.841636 2.504156 3.745303 4.324636 5.729989 6.536063 6.226035 4.991723 3.792472 2.495983 1.452727 0.000000 1.413588 2.471348 2.860413 4.249749 5.154781 6.536906 7.519260 7.384102 6.226035 4.921385 3.751169 2.462886 1.379900 0.000000 1.086737 2.166363 3.424187 4.639385 5.900934 7.119628 8.347438 8.554717 7.605760 6.175153 5.323809 3.915663 3.399330 2.169019 0.000000 2.176765 1.086007 2.164190 2.752577 4.144250 5.104470 6.464113 6.995078 6.360797 4.930202 4.638932 3.460609 3.927259 3.448997 2.487802 0.000000 6.464114 5.104470 4.144250 2.752576 2.164190 1.086007 2.176764 3.448996 3.927258 3.460608 4.638932 4.930201 6.360797 6.995078 7.259650 5.015578 0.000000 8.347438 7.119628 5.900934 4.639384 3.424187 2.166363 1.086737 2.169018 3.399330 3.915663 5.323808 6.175152 7.605759 8.554716 9.273779 7.259650 2.487802 0.000000 8.553111 7.606480 6.216811 5.334973 3.945388 3.448055 2.167133 1.085224 2.143567 3.451020 4.635896 5.890373 7.131643 8.343667 9.599912 8.079631 4.335191 2.490965 0.000000 6.951442 6.330256 4.950783 4.606334 3.483850 3.928235 3.409720 2.146694 1.086706 2.192655 2.721310 4.125805 5.097126 6.426027 8.037337 7.075158 5.013938 4.304069 2.480083 0.000000 4.862929 4.624829 3.463252 3.854631 3.463252 4.624829 4.862929 4.085833 2.712468 2.157966 1.086736 2.157965 2.712467 4.085832 5.933735 5.584173 5.584173 5.933736 4.789966 2.484210 0.000000 3.409720 3.928236 3.483850 4.606335 4.950784 6.330256 6.951442 6.426028 5.097127 4.125806 2.721312 2.192655 1.086706 2.146694 4.304069 5.013939 7.075158 8.037338 7.224821 4.968178 2.484210 0.000000 2.167133 3.448055 3.945388 5.334973 6.216811 7.606480 8.553111 8.343667 7.131643 5.890374 4.635897 3.451021 2.143567 1.085224 2.490965 4.335192 8.079631 9.599912 9.268434 7.224821 4.789966 2.480083 0.000000 C14H9(2+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.6931,-.7118,0;2.4799,-1.4519,0;1.2452,-.7798,0;0,-1.4028,0;-1.2452,-.7798,0;-2.4799,-1.4519,0;-3.6931,-.7118,0;-3.6921,.7018,0;-2.4959,1.3897,0;-1.2293,.6783,0;0,1.3651,0;1.2293,.6783,0;2.4959,1.3897,0;3.6921,.7018,0;4.6369,-1.2506,0;2.5078,-2.5375,0;-2.5078,-2.5375,0;-4.6369,-1.2506,.0001;-4.6342,1.2403,0;-2.4841,2.4764,0;0,2.4519,0;2.4841,2.4764,0;4.6342,1.2403,0; 2.1958298 0.4445570 0.3697078 1 -538.140849181 3.7817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=1074079432. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.65D-14 1.39D-09 XBig12= 2.56D+03 3.95D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.65D-14 1.39D-09 XBig12= 3.94D+02 3.92D+00. 69 vectors produced by pass 2 Test12= 2.65D-14 1.39D-09 XBig12= 2.24D+01 1.31D+00. 69 vectors produced by pass 3 Test12= 2.65D-14 1.39D-09 XBig12= 1.55D-01 5.94D-02. 69 vectors produced by pass 4 Test12= 2.65D-14 1.39D-09 XBig12= 1.08D-03 5.58D-03. 69 vectors produced by pass 5 Test12= 2.65D-14 1.39D-09 XBig12= 5.77D-06 3.29D-04. 58 vectors produced by pass 6 Test12= 2.65D-14 1.39D-09 XBig12= 1.75D-08 1.49D-05. 24 vectors produced by pass 7 Test12= 2.65D-14 1.39D-09 XBig12= 4.24D-11 6.48D-07. 3 vectors produced by pass 8 Test12= 2.65D-14 1.39D-09 XBig12= 1.59D-13 4.32D-08. 2 vectors produced by pass 9 Test12= 2.65D-14 1.39D-09 XBig12= 4.81D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 72 vectors. Isotropic polarizability for W= 0.000000 173.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.903 0.000 144.696 -0.000 -0.000 43.153 670.327 0.000 292.689 -0.001 0.000 69.917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H 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 1 0.02206 0.04323 -0.00983 0.40688 -0.00983 0.04323 0.02206 -0.00939 0.02776 0.04956 0.00026 0.04956 0.02776 -0.00939 -0.00415 -0.00433 -0.00433 -0.00415 -0.00023 -0.00225 -0.00132 -0.00225 -0.00023 8.26711 16.20007 -3.68292 152.47199 -3.68290 16.20007 8.26709 -3.52027 10.40168 18.57284 0.09659 18.57285 10.40168 -3.52028 -6.17625 -6.45143 -6.45143 -6.17624 -0.34851 -3.35747 -1.97201 -3.35746 -0.34851 2.94991 5.78059 -1.31416 54.40580 -1.31415 5.78059 2.94990 -1.25612 3.71158 6.62725 0.03447 6.62726 3.71158 -1.25612 -2.20384 -2.30203 -2.30203 -2.20384 -0.12436 -1.19803 -0.70366 -1.19803 -0.12436 2.75761 5.40376 -1.22849 50.85918 -1.22848 5.40376 2.75760 -1.17424 3.46963 6.19523 0.03222 6.19524 3.46963 -1.17424 -2.06018 -2.15197 -2.15197 -2.06017 -0.11625 -1.11993 -0.65779 -1.11993 -0.11625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.133126 -0.111218 0.095518 -0.684811 0.095518 -0.111218 -0.133126 0.007770 -0.128346 -0.148675 -0.056632 -0.148675 -0.128346 0.007770 0.022925 -0.004162 -0.004162 0.022925 0.007599 -0.016387 -0.005690 -0.016387 0.007599 -0.147516 -0.159873 0.051089 0.820050 0.051089 -0.159873 -0.147516 0.004858 -0.133283 -0.062732 -0.063987 -0.062732 -0.133283 0.004858 -0.015683 0.019105 0.019105 -0.015683 -0.000745 0.024795 0.016980 0.024795 -0.000745 0.280642 0.271091 -0.146607 -0.135239 -0.146607 0.271091 0.280642 -0.012628 0.261629 0.211407 0.120619 0.211407 0.261629 -0.012628 -0.007242 -0.014943 -0.014943 -0.007242 -0.006854 -0.008409 -0.011290 -0.008409 -0.006854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.002843 0.002147 0.055779 0.000000 -0.055779 -0.002147 -0.002843 0.000684 -0.014203 -0.011176 -0.000000 0.011175 0.014203 -0.000684 -0.015208 -0.001960 0.001960 0.015208 -0.004258 -0.006045 -0.000000 0.006045 0.004258 0.000002 0.000003 0.000003 -0.000001 -0.000005 -0.000000 0.000011 0.000001 -0.000008 -0.000006 0.000001 0.000001 -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 -0.000010 0.000003 0.000008 0.000001 -0.000007 0.000021 0.000001 0.000005 -0.000001 0.000003 -0.000002 0.000006 0.000000 -0.000000 0.000001 0.000001 -0.000001 -0.000000 -0.000001 -0.000000 -0.000001 0.000000 PT7424.700S 2020-01-20T17:07:52.000 -10.56904 -10.56825 -10.56824 -10.54858 -10.54858 -10.54793 -10.54674 -10.54674 -10.54503 -10.54502 -10.54257 -10.54257 -10.51843 -10.51843 -1.22989 -1.19159 -1.14154 -1.12675 -1.09156 -1.08065 -1.04036 -0.98560 -0.95310 -0.92774 -0.92423 -0.87164 -0.85329 -0.82706 -0.79592 -0.78850 -0.78121 -0.76428 -0.75360 -0.74702 -0.74548 -0.73308 -0.70104 -0.69898 -0.68418 -0.67833 -0.66976 -0.64721 -0.64037 -0.60085 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207.1754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.4181 104.0291 207.1754 226.5460 240.9412 267.3901 342.2265 375.5427 401.9677 425.0777 425.3335 504.6003 519.6758 537.7228 577.3429 643.8477 657.1240 690.3508 707.2216 775.0908 785.3484 809.5125 882.7782 890.5602 894.8447 919.6481 939.6753 986.9699 996.5815 999.5763 1008.4279 1029.8076 1029.9331 1063.2906 1098.6438 1145.4729 1183.8096 1215.5341 1237.7432 1255.7338 1272.2498 1308.2902 1343.7477 1367.9017 1419.9421 1436.4515 1445.2591 1452.5704 1459.6882 1506.5137 1530.3986 1542.5625 1594.1139 1622.6068 3204.0972 3208.6137 3209.4018 3214.5020 3214.5046 3223.3224 3223.4587 3231.0119 3231.1680 5.1061 3.6899 4.4642 4.7053 3.8690 7.2809 3.1939 5.1262 2.6900 2.5509 3.0301 3.3171 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18.343942 0.144469e+07 6.159776 14.183408 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.3179 -0.0000 0.3179 25.1769 -43.6165 -77.3319 -0.0000 -0.0002 -0.0001 57.1007 -11.6927 -45.4080 -0.0000 -0.0002 -0.0001 0.0002 7.6339 -0.0000 0.0000 -12.9185 0.0008 0.0000 -0.1920 -0.0006 0.0009 -1257.7126 -509.1767 -76.3089 -0.0002 -0.0038 -0.0000 -0.0003 -0.0002 -0.0001 -368.3594 -531.3432 -131.8300 -0.0019 -0.0004 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 4-A -538.1408492 3.781681 0. 3.750415 4.847E-9 4.928E-5 0.1784942 0.1886808 29.3164568,4.4426178,-33.7590746,22.3453088,0.165104,-0.0267377 C01 [X(C14H9)] -0.0633727 0.1078249 -0.0005408 0.8671685 0.075645 0.002547 0.2233757 0.3264814 0.0001805 0.0021417 -0.0003603 0.1018098 -0.0052534 -0.0022482 -0.0002423 -0.7710066 -0.0279371 -0.0025212 0.0019059 0.0002619 0.065128 -0.6060696 -0.3205338 -0.0013969 -0.373028 -0.468675 0.0000461 -0.0012405 0.00023 0.0276854 0.8086641 0.3637046 0.0015815 0.3637055 0.4037993 0.0004324 0.0015811 0.0004254 0.0884737 -0.7958901 -0.2673721 -0.0022248 -0.2148789 -0.2788491 0.0000921 -0.0023686 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0.000003018 -0.000068064 -0.000126558 0.000001465 0.000104868 0.000045718 0.000000171 -0.000059541 -0.000065179 -0.000002410 0.000003086 -0.000004769 -0.000001624 0.000086327 0.000020384 0.000000758 -0.000091103 -0.000069460 -0.000002072 0.000143974 -0.000002327 0.000000814 -0.000007444 -0.000010622 -0.000000796 -0.000008958 -0.000003621 0.000001276 0.000007578 0.000005938 0.000001595 0.000012883 0.000001127 -0.000001497 0.000012824 0.000027771 -0.000000762 -0.000010085 -0.000008285 0.000000670 -0.000000118 -0.000000037 0.000001022 0.000012143 0.000004619 0.000001424 -0.000030655 0.000002229 -0.000000635 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6993,1.7523,-.0018;1.0284,.4994,-.0007;-.3766,.4531,-.0057;-1.1343,-.715,-.0052;-2.5235,-.809,-.0099;-3.2473,-2.0141,-.0091;-4.6682,-1.991,-.0143;-5.3837,-.7719,-.0204;-4.7011,.4274,-.0213;-3.2486,.456,-.0161;-2.537,1.6711,-.0169;-1.1292,1.7019,-.0119;-.3979,2.9571,-.0128;.982,2.9703,-.0078;2.7859,1.766,.0021;1.6026,-.4224,.0039;-2.7211,-2.9642,-.0046;-5.2087,-2.9338,-.0136;-6.4688,-.7851,-.0242;-5.2416,1.3701,-.0259;-3.0878,2.6079,-.0215;-.9587,3.8879,-.0174;1.5212,3.9121,-.0085; Gaussian 16 20-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 63 C1[X(C14H9)] 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 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6993,1.7523,-.0018;1.0284,.4994,-.0007;-.3766,.4531,-.0057;-1.1343,-.715,-.0052;-2.5235,-.809,-.0099;-3.2473,-2.0141,-.0091;-4.6682,-1.991,-.0143;-5.3837,-.7719,-.0204;-4.7011,.4274,-.0213;-3.2486,.456,-.0161;-2.537,1.6711,-.0169;-1.1292,1.7019,-.0119;-.3979,2.9571,-.0128;.982,2.9703,-.0078;2.7859,1.766,.0021;1.6026,-.4224,.0039;-2.7211,-2.9642,-.0046;-5.2087,-2.9338,-.0136;-6.4688,-.7851,-.0242;-5.2416,1.3701,-.0259;-3.0878,2.6079,-.0215;-.9587,3.8879,-.0174;1.5212,3.9121,-.0085; chk=anthracene-Hb.q2.m4.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-Hb.q2.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-Hb.q2.m4.chk" Charge = 2 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 801 A 708 A 708 1001 801 47 44 745.1333998699 23 23 23 1.00e+00 60 F 0.000000 1.421151 0.000000 2.448854 1.405741 0.000000 3.757221 2.480380 1.392376 0.000000 4.938837 3.785268 2.490459 1.392376 0.000000 6.217237 4.959787 3.785268 2.480380 1.405740 0.000000 7.386279 6.217237 4.938837 3.757221 2.448853 1.421150 0.000000 7.519260 6.536906 5.154781 4.249749 2.860413 2.471348 1.413587 0.000000 6.536064 5.729990 4.324636 3.745303 2.504156 2.841636 2.418650 1.379900 0.000000 5.114925 4.277312 2.872115 2.416975 1.458120 2.470118 2.828936 2.462886 1.452727 0.000000 4.237090 3.753049 2.480166 2.767895 2.480166 3.753048 4.237089 3.751169 2.495982 1.408162 0.000000 2.828936 2.470119 1.458120 2.416975 2.872115 4.277311 5.114924 4.921385 3.792471 2.458555 1.408162 0.000000 2.418651 2.841636 2.504156 3.745303 4.324636 5.729989 6.536063 6.226035 4.991723 3.792472 2.495983 1.452727 0.000000 1.413588 2.471348 2.860413 4.249749 5.154781 6.536906 7.519260 7.384102 6.226035 4.921385 3.751169 2.462886 1.379900 0.000000 1.086737 2.166363 3.424187 4.639385 5.900934 7.119628 8.347438 8.554717 7.605760 6.175153 5.323809 3.915663 3.399330 2.169019 0.000000 2.176765 1.086007 2.164190 2.752577 4.144250 5.104470 6.464113 6.995078 6.360797 4.930202 4.638932 3.460609 3.927259 3.448997 2.487802 0.000000 6.464114 5.104470 4.144250 2.752576 2.164190 1.086007 2.176764 3.448996 3.927258 3.460608 4.638932 4.930201 6.360797 6.995078 7.259650 5.015578 0.000000 8.347438 7.119628 5.900934 4.639384 3.424187 2.166363 1.086737 2.169018 3.399330 3.915663 5.323808 6.175152 7.605759 8.554716 9.273779 7.259650 2.487802 0.000000 8.553111 7.606480 6.216811 5.334973 3.945388 3.448055 2.167133 1.085224 2.143567 3.451020 4.635896 5.890373 7.131643 8.343667 9.599912 8.079631 4.335191 2.490965 0.000000 6.951442 6.330256 4.950783 4.606334 3.483850 3.928235 3.409720 2.146694 1.086706 2.192655 2.721310 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7.69022 7.70508 7.72643 7.74584 7.76880 7.78445 7.83208 7.85315 7.89642 7.91115 7.91400 8.00911 8.01073 8.07081 8.07842 8.09051 8.09593 8.10804 8.11157 8.11690 8.11881 8.12780 8.12789 8.16928 8.16995 8.18439 8.20989 8.23397 8.25581 8.30436 8.36161 8.40548 8.40645 8.42750 8.43851 8.56536 8.87539 8.99277 9.07261 9.12080 9.16393 9.32218 9.35451 9.37253 9.37990 9.38019 9.50913 9.51790 24.26595 24.70722 24.73322 24.86368 25.06490 25.12812 25.20198 25.30686 25.30701 25.42804 25.43634 25.48005 25.64917 25.67812 4-A. -0.1929 0.9812 0.0 0.9812 0.1929 -0.0 0.0 -0.0 1.0 -0.1629 -0.1478 0.3107 -21.861 -19.836 41.698 -7.801 -7.078 14.879 -7.292 -6.617 13.909 1 C 13 -0.0332 0.9994 0.0 0.9994 0.0332 -0.0 0.0 -0.0 1.0 -0.1689 -0.1181 0.287 -22.665 -15.848 38.513 -8.087 -5.655 13.743 -7.56 -5.286 12.847 2 C 13 -0.0 -0.0 1.0 -0.5722 0.8201 0.0 0.8201 0.5722 0.0 -0.1506 0.0134 0.1372 -20.208 1.802 18.406 -7.211 0.643 6.568 -6.741 0.601 6.14 3 C 13 1.0 -0.0 0.0 -0.0 -0.0 1.0 0.0 1.0 0.0 -0.7453 -0.1588 0.9041 -100.007 -21.312 121.319 -35.685 -7.605 43.29 -33.359 -7.109 40.468 4 C 13 0.0 0.0 1.0 0.5722 0.8201 -0.0 0.8201 -0.5722 -0.0 -0.1506 0.0134 0.1372 -20.208 1.802 18.406 -7.211 0.643 6.568 -6.741 0.601 6.14 5 C 13 0.0332 0.9994 0.0 0.9994 -0.0332 -0.0 -0.0 -0.0 1.0 -0.1689 -0.1181 0.287 -22.665 -15.848 38.513 -8.087 -5.655 13.743 -7.56 -5.286 12.847 6 C 13 0.1929 0.9812 -1.0E-4 0.9812 -0.1929 -0.0 0.0 0.0 1.0 -0.1629 -0.1478 0.3107 -21.861 -19.836 41.698 -7.801 -7.078 14.879 -7.292 -6.617 13.909 7 C 13 -1.0E-4 -1.0E-4 1.0 -0.2398 0.9708 1.0E-4 0.9708 0.2398 1.0E-4 -0.0061 0.0016 0.0045 -0.82 0.217 0.602 -0.292 0.078 0.215 -0.273 0.073 0.201 8 C 13 0.6395 0.7688 0.0 0.7688 -0.6395 0.0 -0.0 0.0 1.0 -0.1542 -0.124 0.2782 -20.691 -16.638 37.329 -7.383 -5.937 13.32 -6.902 -5.55 12.452 9 C 13 0.9939 0.1107 0.0 -0.1107 0.9939 0.0 -0.0 -0.0 1.0 -0.1655 -0.0687 0.2342 -22.203 -9.22 31.424 -7.923 -3.29 11.213 -7.406 -3.076 10.482 10 C 13 0.0 1.0 -0.0 1.0 -0.0 -0.0 0.0 0.0 1.0 -0.0702 -0.0627 0.1329 -9.419 -8.417 17.837 -3.361 -3.003 6.365 -3.142 -2.808 5.95 11 C 13 0.9939 -0.1107 -0.0 0.1107 0.9939 0.0 0.0 -0.0 1.0 -0.1655 -0.0687 0.2342 -22.203 -9.22 31.424 -7.923 -3.29 11.213 -7.406 -3.076 10.482 12 C 13 -0.6395 0.7688 -0.0 0.7688 0.6395 -0.0 -0.0 0.0 1.0 -0.1542 -0.124 0.2782 -20.691 -16.638 37.329 -7.383 -5.937 13.32 -6.902 -5.55 12.452 13 C 13 -0.0 -0.0 1.0 0.2398 0.9708 0.0 0.9708 -0.2398 0.0 -0.0061 0.0016 0.0045 -0.82 0.217 0.602 -0.292 0.078 0.215 -0.273 0.073 0.201 14 C 13 0.3356 0.942 0.0 -0.0 -0.0 1.0 0.942 -0.3356 0.0 -0.0218 -0.0065 0.0282 -11.606 -3.463 15.069 -4.141 -1.236 5.377 -3.871 -1.155 5.026 15 H 1 -0.0 -0.0 1.0 0.9971 0.0757 0.0 -0.0757 0.9971 0.0 -0.0143 -0.0044 0.0187 -7.605 -2.351 9.956 -2.714 -0.839 3.553 -2.537 -0.784 3.321 16 H 1 -0.0 -0.0 1.0 0.9971 -0.0757 -0.0 0.0757 0.9971 0.0 -0.0143 -0.0044 0.0187 -7.605 -2.351 9.956 -2.714 -0.839 3.553 -2.537 -0.784 3.321 17 H 1 -0.3356 0.942 -0.0 1.0E-4 0.0 1.0 0.942 0.3356 -1.0E-4 -0.0218 -0.0065 0.0282 -11.606 -3.463 15.069 -4.141 -1.236 5.377 -3.871 -1.155 5.026 18 H 1 -0.0 -0.0 1.0 0.4043 0.9146 0.0 0.9146 -0.4043 0.0 -0.0067 -0.0029 0.0096 -3.573 -1.535 5.108 -1.275 -0.548 1.823 -1.192 -0.512 1.704 19 H 1 0.9901 0.1402 0.0 -0.0 0.0 1.0 -0.1402 0.9901 -0.0 -0.0174 -0.0077 0.0251 -9.281 -4.114 13.395 -3.312 -1.468 4.78 -3.096 -1.372 4.468 20 H 1 -0.0 0.0 1.0 1.0 0.0 0.0 -0.0 1.0 -0.0 -0.0108 -0.0061 0.0169 -5.77 -3.26 9.03 -2.059 -1.163 3.222 -1.925 -1.088 3.012 21 H 1 0.9901 -0.1402 -0.0 0.0 0.0 1.0 0.1402 0.9901 -0.0 -0.0174 -0.0077 0.0251 -9.281 -4.114 13.395 -3.312 -1.468 4.78 -3.096 -1.372 4.468 22 H 1 0.0000 0.3492 -0.0000 0.3492 25.5775 -44.0992 -78.1141 -0.0000 -0.0002 -0.0001 57.7894 -11.8873 -45.9021 -0.0000 -0.0002 -0.0001 0.0001 8.2011 -0.0000 0.0000 -13.0029 0.0008 -0.0000 -0.1064 -0.0006 0.0009 -1255.5536 -516.1588 -81.8860 -0.0001 -0.0037 -0.0000 -0.0004 -0.0002 -0.0001 -371.0409 -536.7149 -134.2052 -0.0019 -0.0004 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS15 ZGHIDA 2020-01-20T00:00:00.000 0 anthracene-Hb.q2.m4 2 4 Version=EM64L-G16RevB.01 State=4-A HF=-538.2785471 S2=3.781282 S2-1=0. S2A=3.750411 RMSD=9.603e-09 Dipole=-0.0696199,0.1184315,-0.0005935 Quadrupole=29.6598196,4.4666236,-34.1264432,22.6322151,0.1668748,-0.0267987 PG=C01 [X(C14H9)] 0 1.6992663297 1.7522559312 -0.0018332191 0 1.0284144185 0.4994090067 -0.0007334582 0 -0.3765541744 0.453087314 -0.0056785637 0 -1.1343123867 -0.7150360949 -0.0051511443 0 -2.5235027137 -0.8090460104 -0.0098929971 0 -3.2472665288 -2.0141483371 -0.0091005746 0 -4.6682189583 -1.9910172649 -0.0143040817 0 -5.3836546972 -0.7718598964 -0.0203503687 0 -4.7010859225 0.4273998637 -0.0212547808 0 -3.2486492522 0.4559594435 -0.0160578811 0 -2.5370190624 1.6710729754 -0.0168976149 0 -1.1292042543 1.7019242149 -0.0118988047 0 -0.3978745849 2.9571421683 -0.0127835178 0 0.9819538475 2.9703105079 -0.007835803 0 2.7859094736 1.7660316454 0.0020607464 0 1.6026446963 -0.422355705 0.0038975251 0 -2.7211320216 -2.9641871464 -0.0045517343 0 -5.2087319624 -2.9338020684 -0.0135563538 0 -6.4687915287 -0.7850716372 -0.0242375388 0 -5.2416223392 1.3701234895 -0.0258818961 0 -3.0877514951 2.6079121267 -0.0215399577 0 -0.9587082715 3.8879337199 -0.0174494739 0 1.5212414384 3.9120536634 -0.0085255071