Gaussian 16 GINC-BELVIS18 ZGHIDA anthracene-Hb.q2.m2 EM64L-G16RevB.01 20-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 23 23 45 46 255 (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 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;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.m2.gjf-146350/Gau-12250.inp" -scrdir="/temporal/zghida/anthracene-Hb.q2.m2.gjf-146350/" chk=anthracene-Hb.q2.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-Hb.q2.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 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 0.01763 0.01785 0.01809 0.01906 0.01970 0.01978 0.01995 0.02002 0.02100 0.02102 0.02105 0.02109 0.02140 0.02140 0.02224 0.02228 0.02343 0.02345 0.12631 0.15940 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16081 0.19724 0.22000 0.22024 0.22607 0.23248 0.24115 0.24463 0.24844 0.25000 0.33554 0.33582 0.33629 0.33630 0.33632 0.33676 0.33682 0.33682 0.33692 0.35923 0.35948 0.38399 0.38648 0.39639 0.40236 0.41172 0.41268 0.42219 0.45042 0.45768 0.46089 0.49764 0.49867 0.51337 0.52095 -1.91704093e-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 2.67671 2.62773 2.05178 2.65515 2.05248 2.63664 2.74004 2.63664 2.65515 2.74004 2.67671 2.05248 2.62773 2.05178 2.67650 2.05174 2.65635 2.05442 2.67872 2.67872 2.05676 2.65635 2.67650 2.05442 2.05174 2.10286 2.08294 2.09738 2.09018 2.09965 2.09335 2.16833 2.09579 2.01907 2.22982 2.16833 2.01907 2.09579 2.09018 2.09335 2.09965 2.10287 2.08294 2.09738 2.10428 2.09634 2.08256 2.10146 2.08669 2.09504 2.07180 2.08175 2.12964 2.13492 2.07413 2.07413 2.08175 2.07180 2.12964 2.10146 2.09504 2.08669 2.10428 2.09634 2.08256 0.00004 3.14154 -3.14156 -0.00006 -0.00002 3.14157 3.14158 -0.00001 3.14155 -0.00007 0.00005 -3.14157 3.14156 -0.00001 -3.14154 0.00007 0.00003 -3.14155 -3.14152 0.00002 -3.14152 -0.00009 0.00013 3.14156 3.14154 -0.00005 -0.00010 3.14150 -0.00009 3.14153 -3.14152 0.00011 0.00003 -3.14151 3.14159 0.00005 -0.00000 3.14159 3.14153 -0.00006 0.00004 -3.14156 -3.14156 0.00003 0.00007 3.14147 -3.14152 -0.00012 -0.00006 3.14152 -3.14146 0.00012 -0.00005 3.14155 3.14156 -0.00003 0.00003 -3.14157 -3.14157 0.00002 -0.00008 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00008 -0.00000 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00005 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00004 -0.00000 -0.00003 -0.00003 -0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00004 -0.00004 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00003 0.00010 -0.00003 -0.00000 0.00010 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00007 -0.00007 0.00003 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00007 0.00009 0.00007 -0.00012 0.00004 0.00004 -0.00007 0.00003 -0.00004 0.00004 0.00003 -0.00007 0.00007 0.00004 -0.00012 -0.00002 -0.00007 0.00009 -0.00002 0.00008 -0.00006 0.00004 -0.00009 0.00005 -0.00001 -0.00004 0.00004 0.00005 -0.00003 -0.00003 -0.00004 -0.00001 0.00004 0.00004 0.00005 -0.00009 -0.00002 0.00008 -0.00006 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00020 -0.00002 0.00000 -0.00004 -0.00019 -0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00019 -0.00001 -0.00005 -0.00002 0.00002 -0.00000 0.00014 0.00001 -0.00015 -0.00003 -0.00010 0.00013 -0.00020 -0.00003 0.00013 -0.00010 0.00014 -0.00015 0.00001 -0.00002 0.00002 -0.00000 -0.00009 0.00007 0.00002 0.00017 0.00008 -0.00025 -0.00010 0.00001 0.00008 -0.00007 0.00004 0.00004 0.00001 -0.00010 0.00008 0.00017 -0.00025 0.00008 -0.00009 0.00007 0.00002 -0.00008 0.00006 -0.00007 0.00007 0.00003 0.00003 0.00003 0.00002 0.00009 0.00012 -0.00006 -0.00002 0.00003 -0.00000 -0.00009 -0.00012 -0.00005 -0.00008 -0.00007 -0.00001 -0.00015 0.00010 -0.00022 0.00003 0.00010 0.00008 0.00016 0.00014 0.00016 0.00011 -0.00009 -0.00014 -0.00005 -0.00012 0.00000 -0.00008 -0.00001 -0.00002 0.00007 0.00006 -0.00005 -0.00003 -0.00004 -0.00002 -0.00014 0.00018 -0.00016 0.00015 0.00013 0.00016 -0.00019 -0.00016 0.00007 0.00006 0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00019 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00011 -0.00003 -0.00002 0.00011 -0.00019 0.00001 -0.00001 -0.00002 -0.00016 -0.00002 -0.00004 0.00002 -0.00006 -0.00007 0.00001 -0.00004 -0.00016 0.00002 -0.00002 -0.00004 -0.00005 0.00009 0.00021 -0.00010 -0.00011 0.00001 -0.00017 0.00016 -0.00025 0.00001 0.00016 -0.00017 0.00021 -0.00011 -0.00010 -0.00004 -0.00005 0.00009 -0.00012 0.00015 -0.00003 0.00022 -0.00001 -0.00020 -0.00010 -0.00003 0.00013 -0.00002 0.00001 0.00001 -0.00003 -0.00010 0.00013 0.00021 -0.00020 -0.00001 -0.00012 0.00015 -0.00003 -0.00008 0.00006 -0.00007 0.00007 0.00003 0.00003 0.00003 0.00002 0.00008 0.00012 -0.00006 -0.00002 0.00003 -0.00000 -0.00008 -0.00011 -0.00005 -0.00008 -0.00008 -0.00001 -0.00013 0.00011 -0.00020 0.00004 0.00009 0.00007 0.00015 0.00014 0.00015 0.00010 -0.00009 -0.00014 -0.00004 -0.00012 0.00000 -0.00007 -0.00000 -0.00001 0.00007 0.00006 -0.00005 -0.00003 -0.00004 -0.00003 -0.00013 0.00017 -0.00015 0.00015 0.00012 0.00015 -0.00018 -0.00016 0.00007 0.00005 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 2.67652 2.62772 2.05176 2.65513 2.05249 2.63662 2.74015 2.63662 2.65513 2.74015 2.67652 2.05249 2.62772 2.05176 2.67634 2.05172 2.65630 2.05444 2.67865 2.67865 2.05677 2.65630 2.67634 2.05444 2.05172 2.10283 2.08289 2.09747 2.09039 2.09955 2.09324 2.16834 2.09562 2.01923 2.22957 2.16834 2.01923 2.09562 2.09039 2.09325 2.09955 2.10283 2.08289 2.09747 2.10416 2.09649 2.08253 2.10167 2.08668 2.09483 2.07170 2.08172 2.12977 2.13490 2.07414 2.07414 2.08172 2.07170 2.12977 2.10167 2.09483 2.08668 2.10416 2.09649 2.08253 -0.00003 -3.14158 3.14156 0.00001 0.00001 -3.14158 -3.14158 0.00001 -3.14155 0.00005 -0.00000 -3.14159 3.14159 -0.00001 3.14156 -0.00004 -0.00002 3.14156 3.14159 0.00001 3.14154 0.00002 -0.00008 3.14159 -3.14156 0.00002 0.00005 -3.14155 0.00006 -3.14155 3.14157 -0.00003 -0.00001 3.14156 3.14159 -0.00002 -0.00001 3.14158 -3.14158 0.00001 -0.00001 -3.14159 3.14159 0.00001 -0.00006 -3.14155 3.14152 0.00003 0.00006 -3.14152 3.14155 -0.00003 0.00002 -3.14158 -3.14158 0.00000 -0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000020 0.000317 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.583068e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 1.4165 1.3905 1.0858 1.405 1.0861 1.3953 1.45 1.3953 1.405 1.45 1.4165 1.0861 1.3905 1.0858 1.4163 1.0857 1.4057 1.0872 1.4175 1.4175 1.0884 1.4057 1.4163 1.0872 1.0857 -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 = -0.0001|-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 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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 0.0025 -180.0028 180.0021 -0.0032 -0.0013 -180.0011 -180.001 -0.0008 -180.0022 -0.0038 0.0031 -179.9985 179.9979 -0.0007 180.003 0.0038 0.0015 180.0024 180.004 0.0013 180.0044 -0.005 0.0073 179.9978 -180.0032 -0.0029 -0.0058 -180.0055 -0.0053 -180.0033 180.0042 0.0061 0.0017 180.0049 179.9998 0.0029 -0.0003 179.9999 -180.0034 -0.0032 0.0023 -179.9981 180.0021 0.0018 0.004 -180.0072 180.0043 -0.0069 -0.0033 -180.0042 180.0079 0.007 -0.0026 -180.0024 -180.0017 -0.0015 0.0014 180.0012 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.0032 -0.736 0.302 0.434 -0.263 0.108 0.155 -0.245 0.101 0.145 7 C 13 -0.0 -0.0 1.0 0.4246 0.9054 0.0 0.9054 -0.4246 -0.0 -0.0159 0.0052 0.0107 -2.137 0.695 1.442 -0.762 0.248 0.515 -0.713 0.232 0.481 8 C 13 -1.0E-4 1.0E-4 1.0 0.6681 0.7441 -0.0 0.7441 -0.6681 1.0E-4 -0.0234 -7.0E-4 0.0242 -3.143 -0.098 3.241 -1.121 -0.035 1.156 -1.048 -0.033 1.081 9 C 13 0.9936 0.1128 1.0E-4 -1.0E-4 0.0 1.0 -0.1128 0.9936 -0.0 -0.0374 -0.0326 0.07 -5.017 -4.377 9.393 -1.79 -1.562 3.352 -1.673 -1.46 3.133 10 C 13 1.0 -0.0 0.0 -0.0 -1.0E-4 1.0 0.0 1.0 1.0E-4 -0.0061 -0.0024 0.0084 -0.813 -0.318 1.132 -0.29 -0.114 0.404 -0.271 -0.106 0.377 11 C 13 0.9936 -0.1128 -1.0E-4 1.0E-4 -0.0 1.0 0.1128 0.9936 0.0 -0.0374 -0.0326 0.07 -5.017 -4.377 9.393 -1.79 -1.562 3.352 -1.673 -1.46 3.133 12 C 13 0.0 1.0E-4 1.0 -0.6681 0.7441 -0.0 0.7441 0.6681 -1.0E-4 -0.0234 -7.0E-4 0.0242 -3.143 -0.098 3.241 -1.121 -0.035 1.156 -1.048 -0.033 1.081 13 C 13 0.0 -0.0 1.0 -0.4246 0.9054 0.0 0.9054 0.4246 0.0 -0.0159 0.0052 0.0107 -2.137 0.695 1.442 -0.762 0.248 0.515 -0.713 0.232 0.481 14 C 13 -0.0129 0.9999 0.0 -0.0 -0.0 1.0 0.9999 0.0129 0.0 -0.0016 -0.0014 0.0031 -0.873 -0.758 1.631 -0.312 -0.271 0.582 -0.291 -0.253 0.544 15 H 1 -0.0 -0.0 1.0 0.3039 0.9527 0.0 0.9527 -0.3039 -0.0 -0.0085 -0.007 0.0155 -4.513 -3.748 8.261 -1.61 -1.337 2.948 -1.505 -1.25 2.756 16 H 1 0.0 0.0 1.0 -0.3039 0.9527 -0.0 0.9527 0.3039 -0.0 -0.0085 -0.007 0.0155 -4.513 -3.748 8.261 -1.61 -1.337 2.948 -1.505 -1.25 2.756 17 H 1 0.0129 0.9999 -1.0E-4 0.0 1.0E-4 1.0 0.9999 -0.0129 -0.0 -0.0016 -0.0014 0.0031 -0.873 -0.758 1.631 -0.312 -0.271 0.582 -0.291 -0.253 0.544 18 H 1 -0.0 0.0 1.0 0.6022 0.7984 0.0 0.7984 -0.6022 0.0 -0.001 -1.0E-4 0.001 -0.512 -0.041 0.553 -0.183 -0.015 0.197 -0.171 -0.014 0.184 19 H 1 -2.0E-4 -1.0E-4 1.0 0.7776 0.6287 2.0E-4 -0.6287 0.7776 0.0 -0.0021 -0.0012 0.0033 -1.123 -0.628 1.751 -0.401 -0.224 0.625 -0.374 -0.21 0.584 20 H 1 0.0 0.0 1.0 1.0 0.0 -0.0 -0.0 1.0 -0.0 -0.0028 -0.0023 0.0051 -1.478 -1.216 2.695 -0.527 -0.434 0.961 -0.493 -0.406 0.899 21 H 1 1.0E-4 -1.0E-4 1.0 0.7776 -0.6287 -1.0E-4 0.6287 0.7776 0.0 -0.0021 -0.0012 0.0033 -1.123 -0.628 1.751 -0.401 -0.224 0.625 -0.374 -0.21 0.584 22 H 1 -0.0000 0.8016 -0.0001 0.8016 21.4806 -42.1436 -77.3580 0.0000 -0.0001 -0.0001 54.1543 -9.4700 -44.6843 0.0000 -0.0001 -0.0001 -0.0001 9.2286 -0.0001 -0.0000 -4.8742 -0.0021 -0.0000 0.1962 -0.0010 0.0006 -1318.5622 -496.8934 -76.4388 0.0001 -0.0025 0.0000 -0.0011 -0.0002 -0.0001 -366.4918 -532.5507 -129.3212 0.0002 -0.0006 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)|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) 0 2-A -538.1753581 0.759904 0. 0.750035 5.965E-9 3.942E-5 28.1128926,5.1081207,-33.2210133,20.6663145,0.1639345,-0.0338056 C01 [X(C14H9)] -0.1598214 0.2718573 -0.0013916 -0.000030776 -0.000069543 0.000003597 0.000009972 0.000114845 -0.000010316 -0.000006655 -0.000063091 0.000005210 0.000021870 -0.000037659 0.000003841 0.000058606 -0.000024826 0.000008605 -0.000105197 0.000046941 -0.000018846 0.000075483 -0.000006847 0.000006830 0.000000723 0.000045621 0.000003025 -0.000003156 -0.000127584 0.000001859 -0.000050363 0.000084722 0.000001084 0.000012343 -0.000020223 -0.000020301 -0.000049863 0.000084766 0.000001340 0.000113008 -0.000058859 0.000002896 -0.000039953 0.000021584 -0.000001339 -0.000009668 -0.000008269 0.000000500 -0.000003446 -0.000000481 0.000002332 0.000002115 0.000002867 0.000004364 0.000011979 0.000004455 0.000000232 0.000010813 0.000012433 -0.000003581 0.000012112 0.000009397 0.000001265 0.000000392 -0.000000870 0.000007344 -0.000014209 -0.000006070 0.000001072 -0.000016129 -0.000003310 -0.000001012 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:1.7055,1.7417,-.0018;1.0198,.5022,-.0007;-.3851,.4825,-.0058;-1.1537,-.682,-.0053;-2.545,-.7873,-.01;-3.2456,-2.0053,-.009;-4.662,-2.0016,-.0143;-5.3643,-.8015,-.0202;-4.6756,.4361,-.0212;-3.2703,.4682,-.0162;-2.5463,1.6869,-.0169;-1.1294,1.7268,-.012;-.4179,2.9391,-.0129;.9984,2.939,-.0077;2.7912,1.7491,.0021;1.5751,-.4312,.0039;-2.7,-2.9444,-.0044;-5.1965,-2.9467,-.0135;-6.45,-.8058,-.0241;-5.2411,1.3646,-.0259;-3.0979,2.6252,-.0217;-.9541,3.8848,-.0175;1.5302,3.8856,-.0085; Gaussian 16 GINC-BELVIS18 ZGHIDA anthracene-Hb.q2.m2 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:1.7055,1.7417,-.0018;1.0198,.5022,-.0007;-.3851,.4824,-.0058;-1.1537,-.682,-.0053;-2.545,-.7873,-.01;-3.2456,-2.0053,-.009;-4.662,-2.0016,-.0143;-5.3643,-.8015,-.0202;-4.6756,.4361,-.0212;-3.2703,.4682,-.0162;-2.5463,1.6869,-.0169;-1.1294,1.7268,-.012;-.4179,2.9391,-.0129;.9984,2.939,-.0077;2.7912,1.7491,.0021;1.5751,-.4312,.0039;-2.7,-2.9444,-.0044;-5.1965,-2.9467,-.0135;-6.45,-.8058,-.0241;-5.2411,1.3646,-.0259;-3.0979,2.6252,-.0217;-.9541,3.8848,-.0175;1.5302,3.8856,-.0085; anthracene-Hb.q2.m2 Redundant internal coordinates found in file. (old form). Charge = 2 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 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 1.4165 1.3905 1.0858 1.405 1.0861 1.3953 1.45 1.3953 1.405 1.45 1.4165 1.0861 1.3905 1.0858 1.4163 1.0857 1.4057 1.0872 1.4175 1.4175 1.0884 1.4057 1.4163 1.0872 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 120.4853 119.3436 120.1711 119.7586 120.3011 119.9403 124.2362 120.0798 115.6841 127.7591 124.2362 115.6841 120.0797 119.7586 119.9403 120.3011 120.4853 119.3436 120.1711 120.5664 120.1115 119.3221 120.4046 119.5585 120.0368 118.7053 119.2754 122.0193 122.3219 118.8391 118.839 119.2754 118.7053 122.0193 120.4047 120.0369 119.5585 120.5664 120.1115 119.3221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0025 179.9972 -179.9979 -0.0032 -0.0013 179.9989 179.999 -0.0008 179.9978 -0.0038 0.0031 -179.9985 179.9979 -0.0007 -179.997 0.0038 0.0015 -179.9976 -179.996 0.0013 -179.9956 -0.005 0.0073 179.9978 179.9968 -0.0029 -0.0058 179.9945 -0.0053 179.9967 -179.9958 0.0061 0.0017 -179.9951 179.9998 0.0029 -0.0003 179.9999 179.9966 -0.0032 0.0023 -179.9981 -179.9979 0.0018 0.004 179.9928 -179.9957 -0.0069 -0.0033 179.9958 -179.9921 0.007 -0.0026 179.9976 179.9983 -0.0015 0.0014 -179.9988 -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|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. 0.01089 0.01149 0.01302 0.01302 0.01422 0.01483 0.01573 0.01627 0.01924 0.02140 0.02187 0.02519 0.02519 0.02632 0.02633 0.02671 0.02679 0.02915 0.02918 0.03127 0.11027 0.11406 0.11504 0.11796 0.12228 0.12583 0.12594 0.12670 0.12827 0.15359 0.17349 0.17753 0.18180 0.18665 0.19161 0.19195 0.19758 0.20231 0.24529 0.25695 0.30855 0.31264 0.35324 0.36009 0.36040 0.36070 0.36211 0.36362 0.36423 0.36464 0.36562 0.36574 0.36575 0.36906 0.37527 0.37902 0.42293 0.43865 0.44065 0.45631 0.46550 0.48232 0.49312 Angle between quadratic step and forces= 33.37 degrees. 1 2 0.00010496 0.00000002 0.00000001 0.00000000 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 2.67671 2.62773 2.05178 2.65515 2.05248 2.63664 2.74004 2.63664 2.65515 2.74004 2.67671 2.05248 2.62773 2.05178 2.67650 2.05174 2.65635 2.05442 2.67872 2.67872 2.05676 2.65635 2.67650 2.05442 2.05174 2.10286 2.08294 2.09738 2.09018 2.09965 2.09335 2.16833 2.09579 2.01907 2.22982 2.16833 2.01907 2.09579 2.09018 2.09335 2.09965 2.10287 2.08294 2.09738 2.10428 2.09634 2.08256 2.10146 2.08669 2.09504 2.07180 2.08175 2.12964 2.13492 2.07413 2.07413 2.08175 2.07180 2.12964 2.10146 2.09504 2.08669 2.10428 2.09634 2.08256 0.00004 3.14154 -3.14156 -0.00006 -0.00002 3.14157 3.14158 -0.00001 3.14155 -0.00007 0.00005 -3.14157 3.14156 -0.00001 -3.14154 0.00007 0.00003 -3.14155 -3.14152 0.00002 -3.14152 -0.00009 0.00013 3.14156 3.14154 -0.00005 -0.00010 3.14150 -0.00009 3.14153 -3.14152 0.00011 0.00003 -3.14151 3.14159 0.00005 -0.00000 3.14159 3.14153 -0.00006 0.00004 -3.14156 -3.14156 0.00003 0.00007 3.14147 -3.14152 -0.00012 -0.00006 3.14152 -3.14146 0.00012 -0.00005 3.14155 3.14156 -0.00003 0.00003 -3.14157 -3.14157 0.00002 -0.00008 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00008 -0.00000 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00005 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00004 -0.00000 -0.00003 -0.00003 -0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00004 -0.00004 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00012 -0.00003 -0.00002 0.00012 -0.00021 0.00000 -0.00000 -0.00003 -0.00018 -0.00003 -0.00005 0.00002 -0.00005 -0.00006 0.00000 -0.00005 -0.00018 0.00002 -0.00003 -0.00004 -0.00005 0.00009 0.00022 -0.00008 -0.00015 0.00001 -0.00017 0.00016 -0.00025 0.00001 0.00015 -0.00017 0.00022 -0.00015 -0.00007 -0.00004 -0.00005 0.00009 -0.00013 0.00017 -0.00004 0.00024 0.00003 -0.00027 -0.00012 -0.00001 0.00013 -0.00005 0.00002 0.00003 -0.00001 -0.00012 0.00013 0.00024 -0.00027 0.00003 -0.00013 0.00017 -0.00004 -0.00004 0.00005 -0.00004 0.00006 0.00002 0.00002 0.00002 0.00001 0.00004 0.00007 -0.00005 -0.00003 0.00004 0.00001 -0.00005 -0.00007 -0.00003 -0.00004 -0.00007 -0.00002 -0.00008 0.00009 -0.00013 0.00004 0.00006 0.00005 0.00010 0.00010 0.00009 0.00006 -0.00007 -0.00011 -0.00003 -0.00008 0.00000 -0.00005 0.00001 0.00000 0.00006 0.00006 -0.00004 -0.00003 -0.00004 -0.00003 -0.00007 0.00013 -0.00008 0.00012 0.00006 0.00007 -0.00014 -0.00012 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00021 -0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00012 -0.00003 -0.00002 0.00012 -0.00021 0.00000 -0.00000 -0.00003 -0.00018 -0.00003 -0.00005 0.00002 -0.00005 -0.00006 0.00000 -0.00005 -0.00018 0.00002 -0.00003 -0.00004 -0.00005 0.00009 0.00022 -0.00008 -0.00015 0.00001 -0.00017 0.00016 -0.00025 0.00001 0.00015 -0.00017 0.00022 -0.00015 -0.00007 -0.00004 -0.00005 0.00009 -0.00013 0.00017 -0.00004 0.00024 0.00003 -0.00027 -0.00012 -0.00001 0.00013 -0.00005 0.00002 0.00003 -0.00001 -0.00012 0.00013 0.00024 -0.00027 0.00003 -0.00013 0.00017 -0.00004 -0.00004 0.00005 -0.00004 0.00006 0.00002 0.00002 0.00002 0.00001 0.00004 0.00007 -0.00005 -0.00003 0.00004 0.00001 -0.00005 -0.00007 -0.00003 -0.00004 -0.00007 -0.00002 -0.00008 0.00009 -0.00013 0.00004 0.00006 0.00005 0.00010 0.00010 0.00009 0.00006 -0.00007 -0.00011 -0.00003 -0.00008 0.00000 -0.00005 0.00001 0.00000 0.00006 0.00006 -0.00004 -0.00003 -0.00004 -0.00003 -0.00007 0.00013 -0.00008 0.00012 0.00006 0.00007 -0.00014 -0.00012 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 2.67650 2.62773 2.05175 2.65512 2.05249 2.63662 2.74016 2.63662 2.65512 2.74016 2.67650 2.05249 2.62773 2.05175 2.67632 2.05171 2.65630 2.05444 2.67866 2.67866 2.05676 2.65630 2.67632 2.05444 2.05171 2.10283 2.08289 2.09747 2.09040 2.09958 2.09321 2.16835 2.09562 2.01922 2.22957 2.16835 2.01922 2.09562 2.09040 2.09321 2.09958 2.10283 2.08289 2.09747 2.10415 2.09652 2.08252 2.10170 2.08672 2.09477 2.07167 2.08174 2.12977 2.13487 2.07416 2.07416 2.08174 2.07167 2.12977 2.10170 2.09477 2.08672 2.10415 2.09652 2.08252 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| 0.000083 0.000020 0.000321 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.026794e-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 1.4165 1.3905 1.0858 1.405 1.0861 1.3953 1.45 1.3953 1.405 1.45 1.4165 1.0861 1.3905 1.0858 1.4163 1.0857 1.4057 1.0872 1.4175 1.4175 1.0884 1.4057 1.4163 1.0872 1.0857 -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 = -0.0001|-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 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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 0.0025 -180.0028 -179.9979 -0.0032 -0.0013 179.9989 179.999 -0.0008 -180.0022 -0.0038 0.0031 -179.9985 -180.0021 -0.0007 180.003 0.0038 0.0015 180.0024 180.004 0.0013 180.0044 -0.005 0.0073 179.9978 -180.0032 -0.0029 -0.0058 -180.0055 -0.0053 179.9967 180.0042 0.0061 0.0017 -179.9951 -180.0002 0.0029 -0.0003 -180.0001 -180.0034 -0.0032 0.0023 180.0019 180.0021 0.0018 0.004 179.9928 180.0043 -0.0069 -0.0033 -180.0042 180.0079 0.007 -0.0026 -180.0024 -180.0017 -0.0015 0.0014 180.0012 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 = 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 46 45 747.1974230714 23 23 23 1.00e+00 60 F 0.000000 1.416454 0.000000 2.440519 1.405044 0.000000 3.748236 2.475223 1.395252 0.000000 4.945960 3.790905 2.505511 1.395252 0.000000 6.209047 4.947817 3.790905 2.475223 1.405044 0.000000 7.386271 6.209047 4.945960 3.748236 2.440519 1.416454 0.000000 7.513334 6.515923 5.142132 4.212299 2.819368 2.436880 1.390535 0.000000 6.513286 5.695814 4.290776 3.695092 2.456877 2.829389 2.437768 1.416343 0.000000 5.136160 4.290253 2.885249 2.408894 1.449968 2.473608 2.834939 2.448915 1.405678 0.000000 4.252208 3.757820 2.474254 2.747940 2.474253 3.757819 4.252207 3.759422 2.469458 1.417515 0.000000 2.834939 2.473608 1.449968 2.408894 2.885248 4.290253 5.136159 4.932226 3.773773 2.483425 1.417516 0.000000 2.437768 2.829389 2.456876 3.695091 4.290775 5.695813 6.513284 6.201546 4.938916 3.773772 2.469458 1.405678 0.000000 1.390535 2.436880 2.819368 4.212298 5.142131 6.515921 7.513333 7.380801 6.201547 4.932226 3.759423 2.448914 1.416343 0.000000 1.085755 2.166221 3.419546 4.633878 5.908361 7.108990 8.343751 8.545097 7.581388 6.195372 5.337948 3.920694 3.422673 2.151752 0.000000 2.176797 1.086127 2.162665 2.740339 4.135473 5.071120 6.431757 6.949317 6.310600 4.928173 4.633906 3.459971 3.915510 3.419220 2.496539 0.000000 6.431758 5.071120 4.135473 2.740340 2.162665 1.086127 2.176797 3.419220 3.915510 3.459970 4.633905 4.928172 6.310599 6.949316 7.223727 4.959073 0.000000 8.343751 7.108990 5.908360 4.633878 3.419545 2.166221 1.085755 2.151752 3.422673 3.920693 5.337947 6.195371 7.581387 8.545096 9.265747 7.223726 2.496538 0.000000 8.544156 7.583545 6.200288 5.297777 3.905103 3.421662 2.151104 1.085735 2.165872 3.425493 4.631684 5.892647 7.100068 8.336878 9.587949 8.033908 4.317071 2.480915 0.000000 6.956858 6.320073 4.935533 4.571142 3.449618 3.916427 3.415668 2.169589 1.087154 2.165116 2.713985 4.127652 5.073713 6.435137 8.041558 7.048840 5.002523 4.311515 2.484355 0.000000 4.884022 4.632823 3.457029 3.836331 3.457029 4.632823 4.884022 4.108379 2.698354 2.163862 1.088391 2.163862 2.698353 4.108378 5.953981 5.583830 5.583830 5.953981 4.796698 2.486443 0.000000 3.415668 3.916427 3.449618 4.571142 4.935533 6.320073 6.956858 6.435138 5.073714 4.127653 2.713986 2.165116 1.087154 2.169588 4.311515 5.002523 7.048840 8.041558 7.225404 4.972886 2.486443 0.000000 2.151104 3.421661 3.905102 5.297775 6.200287 7.583544 8.544155 8.336878 7.100068 5.892647 4.631684 3.425493 2.165872 1.085735 2.480915 4.317071 8.033907 9.587948 9.257087 7.225402 4.796697 2.484353 0.000000 C14H9(2+,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 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,-.7277,0;2.4739,-1.4486,0;1.2528,-.7537,0;0,-1.368,0;-1.2528,-.7537,0;-2.4739,-1.4486,.0001;-3.6931,-.7277,0;-3.6904,.6629,0;-2.4695,1.3807,0;-1.2417,.6962,0;0,1.38,.0001;1.2417,.6962,0;2.4695,1.3807,0;3.6904,.6629,0;4.6329,-1.2715,0;2.4795,-2.5348,0;-2.4795,-2.5348,0;-4.6329,-1.2715,0;-4.6285,1.2094,0;-2.4864,2.4678,0;0,2.4683,0;2.4864,2.4678,0;4.6285,1.2094,0; 2.2215004 0.4458921 0.3713550 1 -538.175358125 0.7599 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= 3.59D+03 3.99D+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= 5.02D+02 3.57D+00. 69 vectors produced by pass 2 Test12= 2.65D-14 1.39D-09 XBig12= 1.30D+01 1.30D+00. 69 vectors produced by pass 3 Test12= 2.65D-14 1.39D-09 XBig12= 1.10D-01 5.18D-02. 69 vectors produced by pass 4 Test12= 2.65D-14 1.39D-09 XBig12= 6.55D-04 4.49D-03. 69 vectors produced by pass 5 Test12= 2.65D-14 1.39D-09 XBig12= 2.47D-06 1.74D-04. 58 vectors produced by pass 6 Test12= 2.65D-14 1.39D-09 XBig12= 1.34D-08 1.07D-05. 17 vectors produced by pass 7 Test12= 2.65D-14 1.39D-09 XBig12= 6.19D-11 9.40D-07. 3 vectors produced by pass 8 Test12= 2.65D-14 1.39D-09 XBig12= 2.02D-13 5.16D-08. 1 vectors produced by pass 9 Test12= 2.65D-14 1.39D-09 XBig12= 8.95D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 493 with 72 vectors. Isotropic polarizability for W= 0.000000 172.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.551 0.000 141.851 -0.000 -0.000 43.248 840.986 0.000 294.363 -0.001 -0.001 70.096 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 0.00073 0.01709 0.00704 0.35879 0.00704 0.01709 0.00073 -0.00099 0.00512 0.03163 -0.00304 0.03163 0.00512 -0.00099 0.00008 0.00014 0.00014 0.00008 0.00015 0.00221 0.00047 0.00221 0.00015 0.82054 19.21797 7.91968 403.35017 7.91975 19.21798 0.82051 -1.10942 5.75432 35.55624 -3.41657 35.55628 5.75430 -1.10944 0.35995 0.64298 0.64295 0.35995 0.65068 9.86008 2.10815 9.86014 0.65070 0.29279 6.85745 2.82594 143.92537 2.82596 6.85745 0.29278 -0.39587 2.05329 12.68735 -1.21912 12.68736 2.05328 -0.39588 0.12844 0.22943 0.22942 0.12844 0.23218 3.51832 0.75224 3.51834 0.23219 0.27370 6.41043 2.64172 134.54313 2.64174 6.41043 0.27369 -0.37006 1.91944 11.86028 -1.13964 11.86030 1.91943 -0.37007 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0.0155 -4.513 -3.748 8.261 -1.61 -1.337 2.948 -1.505 -1.25 2.756 16 H 1 0.0 0.0 1.0 -0.3039 0.9527 -0.0 0.9527 0.3039 -0.0 -0.0085 -0.007 0.0155 -4.513 -3.748 8.261 -1.61 -1.337 2.948 -1.505 -1.25 2.756 17 H 1 0.0129 0.9999 -1.0E-4 0.0 1.0E-4 1.0 0.9999 -0.0129 -0.0 -0.0016 -0.0014 0.0031 -0.873 -0.758 1.631 -0.312 -0.271 0.582 -0.291 -0.253 0.544 18 H 1 -0.0 0.0 1.0 0.6022 0.7984 0.0 0.7984 -0.6022 0.0 -0.001 -1.0E-4 0.001 -0.512 -0.041 0.553 -0.183 -0.015 0.197 -0.171 -0.014 0.184 19 H 1 -2.0E-4 -1.0E-4 1.0 0.7776 0.6287 2.0E-4 -0.6287 0.7776 0.0 -0.0021 -0.0012 0.0033 -1.123 -0.628 1.751 -0.401 -0.224 0.625 -0.374 -0.21 0.584 20 H 1 0.0 0.0 1.0 1.0 -0.0 -0.0 0.0 1.0 -0.0 -0.0028 -0.0023 0.0051 -1.478 -1.216 2.695 -0.527 -0.434 0.961 -0.493 -0.406 0.899 21 H 1 1.0E-4 -1.0E-4 1.0 0.7776 -0.6287 -1.0E-4 0.6287 0.7776 0.0 -0.0021 -0.0012 0.0033 -1.122 -0.628 1.751 -0.401 -0.224 0.625 -0.374 -0.21 0.584 22 H 1 -3.5631 -0.0013 -0.0009 0.0004 1.6742 3.1180 81.5058 114.7012 199.8990 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 81.5058 114.7012 199.8990 231.3742 266.8859 362.9165 369.2390 391.9326 412.1721 437.7883 460.7924 486.8802 521.2857 594.6040 609.2384 670.0655 687.8109 728.8258 757.6641 773.1505 784.9779 846.5373 896.7642 902.9044 923.1760 929.9182 985.8707 1015.5858 1020.5912 1046.4492 1047.4304 1047.5300 1049.0725 1080.3199 1124.3048 1204.2578 1208.8668 1217.1757 1269.9038 1278.1209 1287.8515 1318.9776 1371.5582 1412.6922 1413.7292 1441.1492 1461.6979 1472.5337 1520.1854 1525.9591 1530.8405 1595.1069 1603.0582 1605.8067 3195.4400 3205.2955 3205.7365 3217.4624 3217.6170 3223.0577 3223.2256 3230.3477 3230.4933 5.1235 3.8204 5.0886 4.5706 3.9314 5.3621 2.8809 6.8003 3.1033 3.1131 3.0964 6.9422 2.9286 7.0724 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -538.1753581 0.759904 0. 0.750035 6.672E-9 3.942E-5 0.1812244 0.1909793 28.1128968,5.1081141,-33.2210108,20.6663217,0.1639345,-0.0338058 C01 [X(C14H9)] -0.1598008 0.2718659 -0.0013918 0.4981697 0.0637056 0.0015287 0.6151067 -0.0515615 0.0024472 -0.0000433 0.0004383 0.0253848 0.0060484 0.226785 -0.0009218 -0.595236 0.2636395 -0.0026583 0.0013897 0.0003221 0.0866485 -0.6941764 -0.5504581 -0.0011214 -0.7202142 -0.6596783 -0.0006236 -0.0006304 -0.0000076 0.0435305 1.3867859 0.6433012 0.0027894 0.643301 0.6706842 0.0007619 0.0027724 0.0007579 0.113868 -1.2077874 -0.4343313 -0.0033014 -0.2645702 -0.1460477 -0.0004201 -0.0037595 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7055,1.7417,-.0018;1.0198,.5022,-.0007;-.3851,.4825,-.0058;-1.1537,-.682,-.0053;-2.545,-.7873,-.01;-3.2456,-2.0053,-.009;-4.662,-2.0016,-.0143;-5.3643,-.8015,-.0202;-4.6756,.4361,-.0212;-3.2703,.4682,-.0162;-2.5463,1.6869,-.0169;-1.1294,1.7268,-.012;-.4179,2.9391,-.0129;.9984,2.939,-.0077;2.7912,1.7491,.0021;1.5751,-.4312,.0039;-2.7,-2.9444,-.0044;-5.1965,-2.9467,-.0135;-6.45,-.8058,-.0241;-5.2411,1.3646,-.0259;-3.0979,2.6252,-.0217;-.9541,3.8848,-.0175;1.5302,3.8856,-.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:1.7055,1.7417,-.0018;1.0198,.5022,-.0007;-.3851,.4824,-.0058;-1.1537,-.682,-.0053;-2.545,-.7873,-.01;-3.2456,-2.0053,-.009;-4.662,-2.0016,-.0143;-5.3643,-.8015,-.0202;-4.6756,.4361,-.0212;-3.2703,.4682,-.0162;-2.5463,1.6869,-.0169;-1.1294,1.7268,-.012;-.4179,2.9391,-.0129;.9984,2.939,-.0077;2.7912,1.7491,.0021;1.5751,-.4312,.0039;-2.7,-2.9444,-.0044;-5.1965,-2.9467,-.0135;-6.45,-.8058,-.0241;-5.2411,1.3646,-.0259;-3.0979,2.6252,-.0217;-.9541,3.8848,-.0175;1.5302,3.8856,-.0085; chk=anthracene-Hb.q2.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-Hb.q2.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-Hb.q2.m2.chk" Charge = 2 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 801 A 708 A 708 1001 801 46 45 747.1974230714 23 23 23 1.00e+00 60 F 0.000000 1.416454 0.000000 2.440519 1.405044 0.000000 3.748236 2.475223 1.395252 0.000000 4.945960 3.790905 2.505511 1.395252 0.000000 6.209047 4.947817 3.790905 2.475223 1.405044 0.000000 7.386271 6.209047 4.945960 3.748236 2.440519 1.416454 0.000000 7.513334 6.515923 5.142132 4.212299 2.819368 2.436880 1.390535 0.000000 6.513286 5.695814 4.290776 3.695092 2.456877 2.829389 2.437768 1.416343 0.000000 5.136160 4.290253 2.885249 2.408894 1.449968 2.473608 2.834939 2.448915 1.405678 0.000000 4.252208 3.757820 2.474254 2.747940 2.474253 3.757819 4.252207 3.759422 2.469458 1.417515 0.000000 2.834939 2.473608 1.449968 2.408894 2.885248 4.290253 5.136159 4.932226 3.773773 2.483425 1.417516 0.000000 2.437768 2.829389 2.456876 3.695091 4.290775 5.695813 6.513284 6.201546 4.938916 3.773772 2.469458 1.405678 0.000000 1.390535 2.436880 2.819368 4.212298 5.142131 6.515921 7.513333 7.380801 6.201547 4.932226 3.759423 2.448914 1.416343 0.000000 1.085755 2.166221 3.419546 4.633878 5.908361 7.108990 8.343751 8.545097 7.581388 6.195372 5.337948 3.920694 3.422673 2.151752 0.000000 2.176797 1.086127 2.162665 2.740339 4.135473 5.071120 6.431757 6.949317 6.310600 4.928173 4.633906 3.459971 3.915510 3.419220 2.496539 0.000000 6.431758 5.071120 4.135473 2.740340 2.162665 1.086127 2.176797 3.419220 3.915510 3.459970 4.633905 4.928172 6.310599 6.949316 7.223727 4.959073 0.000000 8.343751 7.108990 5.908360 4.633878 3.419545 2.166221 1.085755 2.151752 3.422673 3.920693 5.337947 6.195371 7.581387 8.545096 9.265747 7.223726 2.496538 0.000000 8.544156 7.583545 6.200288 5.297777 3.905103 3.421662 2.151104 1.085735 2.165872 3.425493 4.631684 5.892647 7.100068 8.336878 9.587949 8.033908 4.317071 2.480915 0.000000 6.956858 6.320073 4.935533 4.571142 3.449618 3.916427 3.415668 2.169589 1.087154 2.165116 2.713985 4.127652 5.073713 6.435137 8.041558 7.048840 5.002523 4.311515 2.484355 0.000000 4.884022 4.632823 3.457029 3.836331 3.457029 4.632823 4.884022 4.108379 2.698354 2.163862 1.088391 2.163862 2.698353 4.108378 5.953981 5.583830 5.583830 5.953981 4.796698 2.486443 0.000000 3.415668 3.916427 3.449618 4.571142 4.935533 6.320073 6.956858 6.435138 5.073714 4.127653 2.713986 2.165116 1.087154 2.169588 4.311515 5.002523 7.048840 8.041558 7.225404 4.972886 2.486443 0.000000 2.151104 3.421661 3.905102 5.297775 6.200287 7.583544 8.544155 8.336878 7.100068 5.892647 4.631684 3.425493 2.165872 1.085735 2.480915 4.317071 8.033907 9.587948 9.257087 7.225402 4.796697 2.484353 0.000000 C14H9(2+,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 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,-.7277,0;2.4739,-1.4486,0;1.2528,-.7537,0;0,-1.368,0;-1.2528,-.7537,0;-2.4739,-1.4486,.0001;-3.6931,-.7277,0;-3.6904,.6629,0;-2.4695,1.3807,0;-1.2417,.6962,0;0,1.38,.0001;1.2417,.6962,0;2.4695,1.3807,0;3.6904,.6629,0;4.6329,-1.2715,0;2.4795,-2.5348,0;-2.4795,-2.5348,0;-4.6329,-1.2715,0;-4.6285,1.2094,0;-2.4864,2.4678,0;0,2.4683,0;2.4864,2.4678,0;4.6285,1.2094,0; 2.2215004 0.4458921 0.3713550 15 -538.313780811 0.7592 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 0.00036 0.02032 0.01159 0.34926 0.01159 0.02032 0.00036 -0.00023 0.00633 0.03341 -0.00352 0.03341 0.00633 -0.00023 0.00008 0.00005 0.00005 0.00008 0.00011 0.00215 0.00044 0.00215 0.00011 0.40982 22.84913 13.03020 392.63232 13.03027 22.84908 0.40980 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0.374 11 C 13 0.9948 -0.102 -1.0E-4 1.0E-4 -0.0 1.0 0.102 0.9948 0.0 -0.0401 -0.0347 0.0748 -5.38 -4.663 10.042 -1.92 -1.664 3.583 -1.794 -1.555 3.35 12 C 13 0.0 1.0E-4 1.0 -0.6716 0.7409 -0.0 0.7409 0.6716 -1.0E-4 -0.0242 -0.001 0.0252 -3.249 -0.129 3.378 -1.159 -0.046 1.205 -1.084 -0.043 1.127 13 C 13 0.0 -0.0 1.0 -0.4173 0.9088 0.0 0.9088 0.4173 0.0 -0.016 0.0052 0.0108 -2.146 0.701 1.445 -0.766 0.25 0.516 -0.716 0.234 0.482 14 C 13 -0.0153 0.9999 0.0 -0.0 -0.0 1.0 0.9999 0.0153 0.0 -0.0016 -0.0014 0.003 -0.862 -0.757 1.619 -0.308 -0.27 0.578 -0.288 -0.252 0.54 15 H 1 -0.0 -0.0 1.0 0.2989 0.9543 0.0 0.9543 -0.2989 -0.0 -0.0085 -0.0069 0.0154 -4.51 -3.702 8.212 -1.609 -1.321 2.93 -1.504 -1.235 2.739 16 H 1 0.0 -0.0 1.0 -0.2989 0.9543 0.0 0.9543 0.2989 -0.0 -0.0085 -0.0069 0.0154 -4.51 -3.702 8.212 -1.609 -1.321 2.93 -1.504 -1.235 2.739 17 H 1 0.0153 0.9999 -1.0E-4 0.0 1.0E-4 1.0 0.9999 -0.0153 -0.0 -0.0016 -0.0014 0.003 -0.862 -0.757 1.619 -0.308 -0.27 0.578 -0.288 -0.252 0.54 18 H 1 -0.0 0.0 1.0 0.5731 0.8195 0.0 0.8195 -0.5731 0.0 -0.001 -1.0E-4 0.0011 -0.533 -0.058 0.59 -0.19 -0.021 0.211 -0.178 -0.019 0.197 19 H 1 -2.0E-4 -1.0E-4 1.0 0.7892 0.6141 2.0E-4 -0.6141 0.7892 0.0 -0.0021 -0.0011 0.0032 -1.128 -0.571 1.698 -0.402 -0.204 0.606 -0.376 -0.19 0.567 20 H 1 0.0 0.0 1.0 1.0 0.0 -0.0 -0.0 1.0 -0.0 -0.0027 -0.0022 0.0049 -1.452 -1.181 2.633 -0.518 -0.422 0.94 -0.484 -0.394 0.878 21 H 1 1.0E-4 -1.0E-4 1.0 0.7892 -0.6142 -1.0E-4 0.6142 0.7892 0.0 -0.0021 -0.0011 0.0032 -1.128 -0.571 1.698 -0.402 -0.204 0.606 -0.376 -0.19 0.567 22 H 1 -0.0000 0.8122 -0.0001 0.8122 21.9095 -42.6643 -78.1539 0.0000 -0.0001 -0.0001 54.8791 -9.6947 -45.1843 0.0000 -0.0001 -0.0001 -0.0000 9.6688 -0.0001 0.0000 -4.8592 -0.0021 -0.0000 0.2981 -0.0010 0.0006 -1318.8048 -503.5361 -82.1014 0.0001 -0.0023 0.0000 -0.0012 -0.0001 -0.0001 -368.7087 -538.2317 -131.7445 0.0001 -0.0006 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)|(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) GINC-BELVIS18 ZGHIDA 2020-01-20T00:00:00.000 0 anthracene-Hb.q2.m2 2 2 Version=EM64L-G16RevB.01 State=2-A HF=-538.3137808 S2=0.759248 S2-1=0. S2A=0.750036 RMSD=6.133e-09 Dipole=-0.1619393,0.2754703,-0.0014071 Quadrupole=28.47043,5.1223242,-33.5927542,20.9747451,0.1657179,-0.0337851 PG=C01 [X(C14H9)] 0 1.7054870572 1.741666349 -0.0017624257 0 1.0198108332 0.5022351116 -0.000705686 0 -0.3850850723 0.4824500563 -0.0057661005 0 -1.1537473348 -0.6819751087 -0.0052712475 0 -2.5450097773 -0.7873116385 -0.0099986886 0 -3.2455512088 -2.00525624 -0.0090254884 0 -4.661991185 -2.0016030941 -0.0142522024 0 -5.3643238873 -0.8014860451 -0.0202295371 0 -4.6755826286 0.4361167543 -0.0212267697 0 -3.2702798408 0.4682174211 -0.0161732945 0 -2.5463419078 1.6869311903 -0.0169471557 0 -1.1293949033 1.7267864251 -0.0119629384 0 -0.4178946572 2.9390969595 -0.0128511667 0 0.9984385606 2.939011191 -0.0077183879 0 2.79120992 1.7490912332 0.0021353745 0 1.575079322 -0.4312135534 0.0039067132 0 -2.6999862648 -2.9444093613 -0.0044312362 0 -5.196506703 -2.9466729856 -0.0135187006 0 -6.4500436964 -0.8057690019 -0.0241361613 0 -5.2411019186 1.3645936854 -0.0259341963 0 -3.0979126206 2.6251965871 -0.0217158663 0 -0.9541294095 3.8847895938 -0.0174941415 0 1.5302073732 3.885606381 -0.0084776964