Gaussian 16 GINC-BELVIS20 ZGHIDA anthracene-H2+.a9.q1.m4 EM64L-G16RevB.01 24-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 44 47 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C14H8)] C1[X(C14H8)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 1 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/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;-.5634,-1.6868,-.0037;-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-H2+.a9.q1.m4.gjf-165717/Gau-32498.inp" -scrdir="/temporal/zghida/anthracene-H2+.a9.q1.m4.gjf-165717/" chk=anthracene-H2+.a9.q1.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-H2+.a9.q1.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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 4 12 5 15 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3646 1.4258 1.4328 1.3991 1.4287 1.3991 1.101 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 2 2 4 3 3 5 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 2 3 3 3 4 4 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 3 4 12 12 5 15 15 6 10 10 7 16 16 8 17 17 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 120.4489 120.7675 121.7035 118.7822 119.5142 120.9763 119.5252 119.4985 121.7006 119.5092 118.7901 120.7635 118.0813 121.155 120.4466 120.9594 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 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 14 2 2 1 1 2 2 12 12 2 2 4 4 3 3 15 15 4 4 10 10 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 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 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 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 13 22 4 12 5 15 5 15 11 13 11 13 6 10 6 10 7 16 7 16 9 11 9 11 8 17 8 17 9 18 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 -0.1018 0.078 179.9999 -179.9865 0.065 179.9003 -0.0317 -0.1515 179.9164 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 -0.021 179.996 179.7643 -0.0524 -0.2525 179.9308 -179.8326 0.0609 0.1839 -179.9227 0.1607 -179.854 179.9717 -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 250 A 250 A 448 250 738.2833853409 22 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01757 0.01768 0.01779 0.01824 0.01833 0.01916 0.01975 0.01992 0.02004 0.02080 0.02100 0.02100 0.02101 0.02110 0.02144 0.02199 0.02224 0.02344 0.02347 0.12140 0.15756 0.16000 0.16000 0.16000 0.16002 0.16038 0.16077 0.22000 0.22169 0.22369 0.22736 0.23731 0.24193 0.24606 0.24665 0.25114 0.31685 0.33573 0.33596 0.33631 0.33632 0.33674 0.33683 0.33693 0.35935 0.36646 0.37906 0.38611 0.39441 0.40277 0.41447 0.41590 0.41954 0.44946 0.45587 0.46783 0.49530 0.49864 0.51014 0.51267 -1.08439962e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63717 2.62115 2.64196 2.66887 2.74223 2.65971 2.05211 2.67629 2.72588 2.62519 2.05168 2.65841 2.05004 2.62725 2.05014 2.67231 2.05178 2.66583 2.65790 2.05456 2.67812 2.64159 2.05258 2.05462 2.12277 2.12298 2.14511 2.04752 2.09056 2.11519 2.07627 2.09172 2.12210 2.08232 2.07876 2.10193 2.08218 2.09907 2.10220 2.09123 2.08975 2.10373 2.08929 2.09017 2.10267 2.09730 2.08322 2.07708 2.08250 2.12360 2.12881 2.07718 2.07720 2.06699 2.08632 2.12988 2.11428 2.08070 2.08820 2.07250 2.10250 2.10819 -0.00000 0.00001 3.14159 -3.14159 0.00000 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 -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 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00001 -0.00008 -0.00001 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00000 0.00002 -0.00000 -0.00007 -0.00000 0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00009 0.00003 -0.00001 -0.00015 0.00008 -0.00009 0.00003 -0.00002 0.00004 -0.00008 0.00001 0.00007 -0.00001 -0.00008 -0.00001 -0.00001 0.00001 -0.00010 -0.00005 0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00005 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00000 0.00006 -0.00006 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00009 -0.00010 0.00002 0.00018 -0.00020 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00005 0.00007 -0.00000 -0.00003 0.00010 -0.00002 0.00009 -0.00004 -0.00006 -0.00000 -0.00001 0.00002 -0.00008 0.00002 0.00011 -0.00001 0.00003 0.00006 -0.00002 0.00004 -0.00003 -0.00000 0.00001 -0.00008 0.00012 0.00007 -0.00006 -0.00001 0.00003 0.00008 -0.00011 0.00006 -0.00002 -0.00004 0.00008 -0.00011 0.00003 -0.00003 0.00013 -0.00009 -0.00002 -0.00010 0.00013 0.00009 0.00006 -0.00015 -0.00007 -0.00001 0.00008 0.00003 0.00007 -0.00010 -0.00001 -0.00007 0.00008 0.00007 -0.00000 -0.00007 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00020 -0.00003 0.00005 -0.00015 0.00005 0.00000 0.00002 0.00007 -0.00001 -0.00014 0.00001 0.00006 0.00001 -0.00016 0.00001 0.00010 0.00001 -0.00008 0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00000 -0.00010 0.00015 0.00011 -0.00005 -0.00006 0.00006 0.00010 -0.00016 0.00006 -0.00000 -0.00006 0.00009 -0.00012 0.00003 -0.00003 0.00006 -0.00003 -0.00003 -0.00004 0.00007 0.00010 0.00005 -0.00015 -0.00007 -0.00003 0.00011 0.00002 0.00009 -0.00011 0.00001 -0.00011 0.00009 0.00008 0.00009 -0.00017 0.00003 0.00022 -0.00025 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 2.63698 2.62112 2.64202 2.66872 2.74227 2.65971 2.05212 2.67636 2.72587 2.62504 2.05169 2.65847 2.05004 2.62708 2.05015 2.67241 2.05179 2.66575 2.65790 2.05457 2.67812 2.64153 2.05259 2.05461 2.12267 2.12312 2.14522 2.04747 2.09050 2.11525 2.07637 2.09156 2.12217 2.08232 2.07870 2.10203 2.08206 2.09910 2.10217 2.09129 2.08972 2.10370 2.08925 2.09024 2.10277 2.09735 2.08307 2.07701 2.08247 2.12371 2.12883 2.07727 2.07709 2.06700 2.08622 2.12997 2.11436 2.08079 2.08804 2.07253 2.10271 2.10794 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 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -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 0.00001 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.000456 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.413042e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 4 12 5 15 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3955 1.3871 1.3981 1.4123 1.4511 1.4075 1.0859 1.4162 1.4425 1.3892 1.0857 1.4068 1.0848 1.3903 1.0849 1.4141 1.0858 1.4107 1.4065 1.0872 1.4172 1.3979 1.0862 1.0873 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 2 2 4 3 3 5 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 2 3 3 3 4 4 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 3 4 12 12 5 15 15 6 10 10 7 16 16 8 17 17 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 121.6258 121.6376 122.9056 117.3143 119.7801 121.1914 118.9616 119.8469 121.5877 119.3082 119.1041 120.4319 119.3 120.2681 120.4474 119.8186 119.734 120.5346 119.7076 119.7578 120.4741 120.1663 119.3596 119.008 119.3187 121.6733 121.9718 119.0135 119.0146 118.4297 119.5374 122.0329 121.1393 119.2154 119.6453 118.7457 120.4642 120.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 1 1 2 2 12 12 2 2 4 4 3 3 15 15 4 4 10 10 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 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 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 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 13 22 4 12 5 15 5 15 11 13 11 13 6 10 6 10 7 16 7 16 9 11 9 11 8 17 8 17 9 18 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 -0.0002 0.0003 -180.0004 -179.9996 0.0001 -180.0005 -0.0004 -0.0002 179.9999 179.9998 -0.0002 -0.0005 179.9995 180.0007 0.0006 0.0006 -179.9995 180.0002 0.0 0.0003 -179.9999 179.9998 -0.0003 -0.0002 179.9996 -0.0001 -180.0 180.0001 0.0002 -0.0001 180.0001 -180.0003 0.0 0.0002 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0.0846 0.9964 0.0 -0.5206 -0.3355 0.8561 -69.858 -45.022 114.88 -24.927 -16.065 40.992 -23.302 -15.018 38.32 2 C 13 -0.0 0.0 1.0 0.5189 0.8549 0.0 0.8549 -0.5189 0.0 -0.138 -0.0229 0.161 -18.524 -3.075 21.598 -6.61 -1.097 7.707 -6.179 -1.026 7.204 3 C 13 -0.0954 0.9954 0.0 0.9954 0.0954 -0.0 0.0 -0.0 1.0 -0.174 -0.1082 0.2822 -23.349 -14.515 37.863 -8.331 -5.179 13.511 -7.788 -4.842 12.63 4 C 13 0.0 0.0 1.0 0.2045 0.9789 -0.0 0.9789 -0.2045 -0.0 -0.0599 0.0158 0.0442 -8.043 2.118 5.925 -2.87 0.756 2.114 -2.683 0.707 1.976 5 C 13 0.1384 0.9904 -0.0 0.9904 -0.1384 -0.0 0.0 0.0 1.0 -0.0825 -0.0713 0.1537 -11.065 -9.566 20.632 -3.948 -3.414 7.362 -3.691 -3.191 6.882 6 C 13 0.4455 0.8953 -0.0 0.8953 -0.4455 0.0 -0.0 0.0 1.0 -0.0186 -0.0111 0.0297 -2.496 -1.489 3.985 -0.891 -0.531 1.422 -0.833 -0.497 1.329 7 C 13 -0.2043 0.9789 -0.0 0.9789 0.2043 -0.0 0.0 0.0 1.0 -0.0276 -0.0228 0.0505 -3.706 -3.065 6.772 -1.323 -1.094 2.416 -1.236 -1.022 2.259 8 C 13 -0.0518 0.9987 -0.0 0.9987 0.0518 -0.0 0.0 0.0 1.0 -0.0724 -0.0657 0.1381 -9.718 -8.815 18.533 -3.468 -3.145 6.613 -3.242 -2.94 6.182 9 C 13 0.0 -0.0 1.0 0.0849 0.9964 0.0 0.9964 -0.0849 -0.0 -0.0457 0.0145 0.0312 -6.133 1.949 4.184 -2.188 0.696 1.493 -2.046 0.65 1.396 10 C 13 0.6679 0.7443 -0.0 0.7443 -0.6679 0.0 -0.0 0.0 1.0 -0.146 -0.124 0.27 -19.597 -16.633 36.23 -6.993 -5.935 12.928 -6.537 -5.548 12.085 11 C 13 -0.0 -0.0 1.0 0.9901 0.1405 0.0 -0.1405 0.9901 0.0 -0.1018 0.0074 0.0944 -13.665 0.993 12.672 -4.876 0.354 4.522 -4.558 0.331 4.227 12 C 13 0.6249 0.7807 0.0 0.7807 -0.6249 -0.0 -0.0 -0.0 1.0 -0.1059 -0.0101 0.116 -14.215 -1.351 15.566 -5.072 -0.482 5.554 -4.742 -0.451 5.192 13 C 13 -0.0 -0.0 1.0 0.9991 0.0426 0.0 -0.0426 0.9991 0.0 -0.0779 -0.0449 0.1228 -10.448 -6.029 16.476 -3.728 -2.151 5.879 -3.485 -2.011 5.496 14 C 13 -0.0 -0.0 1.0 0.9077 -0.4195 0.0 0.4195 0.9077 0.0 -0.015 -0.0056 0.0206 -8.016 -2.977 10.993 -2.86 -1.062 3.923 -2.674 -0.993 3.667 15 H 1 -1.0E-4 0.0 1.0 0.9976 -0.0687 1.0E-4 0.0687 0.9976 -0.0 -0.0049 -0.0045 0.0094 -2.611 -2.38 4.991 -0.932 -0.849 1.781 -0.871 -0.794 1.665 16 H 1 -0.0985 0.9951 -0.0 0.0 0.0 1.0 0.9951 0.0985 -0.0 -0.0046 -0.0031 0.0077 -2.452 -1.66 4.112 -0.875 -0.593 1.467 -0.818 -0.554 1.372 17 H 1 0.2653 0.9642 -0.0 0.0 0.0 1.0 0.9642 -0.2653 -0.0 -0.0056 -0.0029 0.0085 -3.001 -1.521 4.522 -1.071 -0.543 1.614 -1.001 -0.507 1.508 18 H 1 1.0 -0.0084 -0.0 0.0 0.0 1.0 0.0084 1.0 -0.0 -0.0056 -0.0041 0.0097 -2.988 -2.211 5.199 -1.066 -0.789 1.855 -0.997 -0.738 1.734 19 H 1 0.9983 0.059 0.0 -0.0 0.0 1.0 -0.059 0.9983 -0.0 -0.0154 -0.0067 0.0222 -8.238 -3.586 11.824 -2.94 -1.28 4.219 -2.748 -1.196 3.944 20 H 1 0.9982 0.0607 -0.0 0.0 -0.0 1.0 -0.0607 0.9982 0.0 -0.0123 -0.0116 0.0239 -6.588 -6.168 12.755 -2.351 -2.201 4.551 -2.197 -2.057 4.255 21 H 1 -0.8586 1.2832 0.0000 1.5440 -29.2567 -56.9568 -80.1998 5.2063 0.0000 0.0000 26.2144 -1.4857 -24.7287 5.2063 0.0000 0.0000 -25.0940 10.8233 0.0000 -11.9870 22.9212 0.0009 -0.9384 0.4796 -0.0000 0.0003 -2095.6216 -581.7843 -81.2659 98.9488 0.0005 35.1288 -0.0000 0.0000 0.0000 -499.8343 -536.3005 -136.8347 0.0003 0.0001 1.8950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -537.9003715 3.772439 0. 3.750222 5.239E-9 3.545E-5 10.1384283,8.2464585,-18.3848868,10.9600187,0.0622641,-0.0320642 C01[X(C14H8)] -0.5550137 0.2468825 -0.0023542 -0.000031978 -0.000068525 -0.000000291 0.000034211 0.000105178 -0.000000157 -0.000017660 -0.000081596 0.000000300 0.000041756 0.000075933 0.000000023 0.000019409 -0.000004825 0.000000145 -0.000098182 -0.000002627 -0.000000914 0.000072788 -0.000032712 0.000000543 0.000014807 0.000090163 0.000000209 -0.000068446 -0.000099434 -0.000000410 0.000040178 0.000049765 0.000000046 -0.000025812 -0.000042588 0.000000339 -0.000020054 0.000025918 -0.000000297 0.000027735 -0.000015013 -0.000000553 0.000007968 -0.000023479 0.000001111 -0.000015084 -0.000009088 0.000000150 0.000008125 0.000006107 0.000000078 -0.000006753 0.000004962 -0.000000121 0.000000683 -0.000007990 -0.000000102 0.000013290 0.000007269 0.000000116 0.000013008 0.000006300 0.000000193 0.000014350 0.000006759 0.000000014 -0.000024338 0.000009523 -0.000000423 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6637,1.7468,-.0039;.9872,.5263,-.003;-.4094,.4619,-.0072;-1.1212,-.7579,-.0064;-2.5285,-.7807,-.0107;-3.2507,-1.9989,-.01;-4.6399,-1.9934,-.0143;-5.3479,-.7777,-.0196;-4.6686,.4353,-.0205;-3.2548,.4656,-.0161;-2.5399,1.6817,-.0169;-1.134,1.7191,-.0126;-.4145,2.9401,-.0134;.9833,2.9555,-.009;-.5656,-1.691,-.0023;-2.7073,-2.9388,-.0059;-5.1831,-2.9324,-.0137;-6.4327,-.7874,-.023;-5.2211,1.37,-.0246;-3.0924,2.6181,-.021;-.9621,3.8782,-.0174;1.5295,3.8956,-.0096; Gaussian 16 GINC-BELVIS20 ZGHIDA anthracene-H2+.a9.q1.m4 EM64L-G16RevB.01 60 C1[X(C14H8)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6637,1.7468,-.0039;.9872,.5263,-.003;-.4094,.4619,-.0072;-1.1212,-.7579,-.0064;-2.5285,-.7807,-.0107;-3.2507,-1.9989,-.01;-4.6399,-1.9933,-.0143;-5.3479,-.7777,-.0196;-4.6686,.4353,-.0205;-3.2548,.4656,-.0161;-2.5399,1.6817,-.0169;-1.134,1.7191,-.0126;-.4145,2.9401,-.0134;.9833,2.9555,-.009;-.5656,-1.691,-.0023;-2.7073,-2.9388,-.0059;-5.1831,-2.9324,-.0137;-6.4327,-.7874,-.023;-5.2211,1.37,-.0246;-3.0924,2.6181,-.021;-.9621,3.8782,-.0174;1.5295,3.8956,-.0096; anthracene-H2+.a9.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 4 12 5 15 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3955 1.3871 1.3981 1.4123 1.4511 1.4075 1.0859 1.4162 1.4425 1.3892 1.0857 1.4068 1.0848 1.3903 1.0849 1.4141 1.0858 1.4107 1.4065 1.0872 1.4172 1.3979 1.0862 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 2 2 4 3 3 5 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 2 3 3 3 4 4 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 3 4 12 12 5 15 15 6 10 10 7 16 16 8 17 17 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 121.6258 121.6376 122.9056 117.3143 119.7801 121.1914 118.9616 119.8469 121.5877 119.3082 119.1041 120.4319 119.3 120.2681 120.4474 119.8186 119.734 120.5346 119.7076 119.7578 120.4741 120.1663 119.3596 119.008 119.3187 121.6733 121.9718 119.0135 119.0146 118.4297 119.5374 122.0329 121.1393 119.2154 119.6453 118.7457 120.4642 120.7902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 2 2 1 1 2 2 12 12 2 2 4 4 3 3 15 15 4 4 10 10 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 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 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 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 13 22 4 12 5 15 5 15 11 13 11 13 6 10 6 10 7 16 7 16 9 11 9 11 8 17 8 17 9 18 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 -0.0002 0.0003 179.9996 -179.9996 0.0001 179.9995 -0.0004 -0.0002 179.9999 179.9998 -0.0002 -0.0005 179.9995 -179.9993 0.0006 0.0006 -179.9995 -179.9998 0.0 0.0003 -179.9999 179.9998 -0.0003 -0.0002 179.9996 -0.0001 -180.0 -179.9999 0.0002 -0.0001 -179.9999 179.9997 0.0 0.0002 -179.9999 179.9999 -0.0002 0.0 -179.9998 -179.9999 0.0003 -0.0003 179.9999 179.9995 -0.0003 0.0007 -179.9993 -179.9995 0.0005 0.0003 -179.9998 -179.9997 0.0002 -0.0004 -179.9997 179.9998 0.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01259 0.01397 0.01413 0.01582 0.01657 0.01688 0.01737 0.01978 0.02096 0.02151 0.02238 0.02254 0.02499 0.02555 0.02604 0.02631 0.02723 0.02900 0.03178 0.10783 0.11297 0.11519 0.11911 0.11986 0.12291 0.12545 0.12785 0.15805 0.17368 0.17810 0.18741 0.19434 0.19722 0.20009 0.20068 0.20347 0.25956 0.28276 0.30518 0.31148 0.34602 0.35604 0.35960 0.36034 0.36147 0.36256 0.36307 0.36424 0.36530 0.36612 0.36762 0.40343 0.41438 0.42045 0.42723 0.44622 0.45558 0.46257 0.48632 0.49976 Angle between quadratic step and forces= 30.15 degrees. 1 2 0.00008783 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63717 2.62115 2.64196 2.66887 2.74223 2.65971 2.05211 2.67629 2.72588 2.62519 2.05168 2.65841 2.05004 2.62725 2.05014 2.67231 2.05178 2.66583 2.65790 2.05456 2.67812 2.64159 2.05258 2.05462 2.12277 2.12298 2.14511 2.04752 2.09056 2.11519 2.07627 2.09172 2.12210 2.08232 2.07876 2.10193 2.08218 2.09907 2.10220 2.09123 2.08975 2.10373 2.08929 2.09017 2.10267 2.09730 2.08322 2.07708 2.08250 2.12360 2.12881 2.07718 2.07720 2.06699 2.08632 2.12988 2.11428 2.08070 2.08820 2.07250 2.10250 2.10819 -0.00000 0.00001 3.14159 -3.14159 0.00000 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 -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 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00001 -0.00008 -0.00001 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00000 0.00002 -0.00000 -0.00007 -0.00000 0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00003 0.00005 -0.00017 0.00006 0.00004 0.00001 0.00007 -0.00002 -0.00016 0.00000 0.00011 -0.00000 -0.00020 -0.00000 0.00013 0.00000 -0.00009 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00010 0.00016 0.00011 -0.00007 -0.00005 0.00004 0.00015 -0.00019 0.00003 0.00001 -0.00004 0.00008 -0.00015 0.00007 -0.00003 0.00010 -0.00007 -0.00002 -0.00008 0.00011 0.00009 0.00011 -0.00020 -0.00007 -0.00002 0.00009 0.00000 0.00014 -0.00014 0.00002 -0.00010 0.00008 0.00009 0.00010 -0.00018 0.00002 0.00025 -0.00028 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00020 -0.00003 0.00005 -0.00017 0.00006 0.00004 0.00001 0.00007 -0.00002 -0.00016 0.00000 0.00011 -0.00000 -0.00020 -0.00000 0.00013 0.00000 -0.00009 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00010 0.00016 0.00011 -0.00007 -0.00005 0.00004 0.00015 -0.00019 0.00003 0.00001 -0.00004 0.00008 -0.00015 0.00007 -0.00003 0.00010 -0.00007 -0.00002 -0.00008 0.00011 0.00009 0.00011 -0.00020 -0.00007 -0.00002 0.00009 0.00000 0.00014 -0.00014 0.00002 -0.00010 0.00008 0.00009 0.00010 -0.00018 0.00002 0.00025 -0.00028 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 2.63698 2.62111 2.64201 2.66870 2.74228 2.65975 2.05211 2.67636 2.72586 2.62502 2.05168 2.65852 2.05003 2.62704 2.05014 2.67244 2.05179 2.66573 2.65793 2.05456 2.67810 2.64156 2.05258 2.05461 2.12267 2.12314 2.14522 2.04745 2.09051 2.11523 2.07642 2.09153 2.12214 2.08233 2.07871 2.10201 2.08203 2.09915 2.10218 2.09132 2.08968 2.10370 2.08921 2.09028 2.10275 2.09741 2.08302 2.07701 2.08248 2.12369 2.12881 2.07732 2.07706 2.06701 2.08622 2.12996 2.11437 2.08080 2.08802 2.07253 2.10275 2.10791 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 -3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 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| 0.000081 0.000016 0.000453 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.301542e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 4 12 5 15 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3955 1.3871 1.3981 1.4123 1.4511 1.4075 1.0859 1.4162 1.4425 1.3892 1.0857 1.4068 1.0848 1.3903 1.0849 1.4141 1.0858 1.4107 1.4065 1.0872 1.4172 1.3979 1.0862 1.0873 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 2 2 4 3 3 5 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 2 3 3 3 4 4 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 3 4 12 12 5 15 15 6 10 10 7 16 16 8 17 17 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 121.6258 121.6376 122.9056 117.3143 119.7801 121.1914 118.9616 119.8469 121.5877 119.3082 119.1041 120.4319 119.3 120.2681 120.4474 119.8186 119.734 120.5346 119.7076 119.7578 120.4741 120.1663 119.3596 119.008 119.3187 121.6733 121.9718 119.0135 119.0146 118.4297 119.5374 122.0329 121.1393 119.2154 119.6453 118.7457 120.4642 120.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 1 1 2 2 12 12 2 2 4 4 3 3 15 15 4 4 10 10 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 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 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 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 13 22 4 12 5 15 5 15 11 13 11 13 6 10 6 10 7 16 7 16 9 11 9 11 8 17 8 17 9 18 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 -0.0002 0.0003 -180.0004 180.0004 0.0001 -180.0005 -0.0004 -0.0002 -180.0001 179.9998 -0.0002 -0.0005 179.9995 -179.9993 0.0006 0.0006 180.0005 180.0002 0.0 0.0003 -179.9999 179.9998 -0.0003 -0.0002 179.9996 -0.0001 180.0 180.0001 0.0002 -0.0001 180.0001 179.9997 0.0 0.0002 -179.9999 179.9999 -0.0002 0.0 -179.9998 180.0001 0.0003 -0.0003 179.9999 179.9995 -0.0003 0.0007 180.0007 -179.9995 0.0005 0.0003 180.0002 -179.9997 0.0002 -0.0004 -179.9997 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 47 44 737.0573710284 22 22 22 1.00e+00 60 F 0.000000 1.395532 0.000000 2.439042 1.398067 0.000000 3.745629 2.468709 1.412308 0.000000 4.895188 3.750741 2.456515 1.407457 0.000000 6.179184 4.933191 3.758798 2.464715 1.416231 0.000000 7.329692 6.165425 4.891336 3.729256 2.434870 1.389188 0.000000 7.452249 6.467897 5.091697 4.226734 2.819416 2.426825 1.406770 0.000000 6.466720 5.656541 4.259309 3.742726 2.461473 2.817080 2.428827 1.390279 0.000000 5.082668 4.242440 2.845425 2.459528 1.442473 2.464496 2.822182 2.434496 1.414128 0.000000 4.204164 3.711584 2.455068 2.822206 2.462442 3.748646 4.232717 3.732752 2.466732 1.410695 0.000000 2.797796 2.433565 1.451123 2.477128 2.862499 4.278402 5.106293 4.898131 3.760599 2.463638 1.406499 0.000000 2.396429 2.791339 2.478289 3.765014 4.279434 5.695483 6.495640 6.177461 4.936778 3.767087 2.470061 1.417200 0.000000 1.387050 2.429286 2.856221 4.268360 5.127567 6.517168 7.490771 7.349910 6.188346 4.915432 3.746444 2.451811 1.397867 0.000000 4.097377 2.706904 2.158502 1.085929 2.163677 2.702708 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1.086178 2.153099 5.583250 7.036806 8.012514 7.189934 4.942643 2.475043 0.000000 2.152959 3.412732 3.943365 5.355568 6.191554 7.589227 8.528875 8.314996 7.098648 5.886867 4.632713 3.439648 2.166140 1.087258 5.966550 8.041117 9.575022 9.237330 7.207600 4.795233 2.491705 0.000000 C14H8(1+,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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.7134,-.8308,0;2.4901,-1.5025,0;1.2744,-.8121,0;.0217,-1.4642,0;-1.1809,-.7329,0;-2.4415,-1.3782,0;-3.6137,-.6325,0;-3.5642,.7734,0;-2.3426,1.4372,0;-1.1306,.7087,0;.1228,1.3562,0;1.3321,.6379,0;2.5919,1.287,0;3.7825,.5545,0;-.006,-2.5498,0;-2.4831,-2.4631,0;-4.574,-1.1371,0;-4.487,1.3438,0;-2.3114,2.5225,0;.1549,2.4429,0;2.629,2.3726,0;4.7459,1.0584,0; 2.2325164 0.4618205 0.3826626 1 -537.900371546 3.7724 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=993063624. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 2.06D+03 3.09D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 2.38D+02 3.07D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 1.05D+01 7.40D-01. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 8.33D-02 6.55D-02. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 5.88D-04 2.73D-03. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 2.66D-06 1.96D-04. 58 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 8.76D-09 7.42D-06. 22 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 2.88D-11 4.86D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 9.16D-14 2.12D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.45D-09 XBig12= 2.68D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 480 with 69 vectors. Isotropic polarizability for W= 0.000000 167.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.125 -0.462 144.862 -0.000 -0.000 44.343 610.181 -13.910 289.662 -0.000 -0.000 71.149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 0.47792 0.47474 0.03244 0.05545 -0.01022 0.01577 -0.00068 0.00177 0.01275 -0.00978 0.03538 0.01141 0.04605 0.03664 -0.00451 -0.00226 -0.00049 -0.00084 -0.00198 -0.00214 0.00075 0.01622 179.09059 177.90026 12.15693 20.77756 -3.82863 5.90828 -0.25356 0.66326 4.77802 -3.66509 13.25743 4.27694 17.25717 13.72975 -6.72541 -3.36472 -0.73468 -1.24426 -2.94824 -3.18828 1.11230 24.17087 63.90398 63.47924 4.33789 7.41395 -1.36615 2.10822 -0.09048 0.23667 1.70491 -1.30780 4.73058 1.52612 6.15779 4.89912 -2.39979 -1.20061 -0.26215 -0.44398 -1.05201 -1.13766 0.39690 8.62477 59.73819 59.34114 4.05511 6.93065 -1.27709 1.97079 -0.08458 0.22124 1.59377 -1.22254 4.42220 1.42664 5.75637 4.57975 -2.24335 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6637,1.7468,-.0039;.9872,.5263,-.003;-.4094,.4619,-.0072;-1.1212,-.7579,-.0064;-2.5285,-.7807,-.0107;-3.2507,-1.9989,-.01;-4.6399,-1.9934,-.0143;-5.3479,-.7777,-.0196;-4.6686,.4353,-.0205;-3.2548,.4656,-.0161;-2.5399,1.6817,-.0169;-1.134,1.7191,-.0126;-.4145,2.9401,-.0134;.9833,2.9555,-.009;-.5656,-1.691,-.0023;-2.7073,-2.9388,-.0059;-5.1831,-2.9324,-.0137;-6.4327,-.7874,-.023;-5.2211,1.37,-.0246;-3.0924,2.6181,-.021;-.9621,3.8782,-.0174;1.5295,3.8956,-.0096; Gaussian 16 24-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C14H8)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6637,1.7468,-.0039;.9872,.5263,-.003;-.4094,.4619,-.0072;-1.1212,-.7579,-.0064;-2.5285,-.7807,-.0107;-3.2507,-1.9989,-.01;-4.6399,-1.9933,-.0143;-5.3479,-.7777,-.0196;-4.6686,.4353,-.0205;-3.2548,.4656,-.0161;-2.5399,1.6817,-.0169;-1.134,1.7191,-.0126;-.4145,2.9401,-.0134;.9833,2.9555,-.009;-.5656,-1.691,-.0023;-2.7073,-2.9388,-.0059;-5.1831,-2.9324,-.0137;-6.4327,-.7874,-.023;-5.2211,1.37,-.0246;-3.0924,2.6181,-.021;-.9621,3.8782,-.0174;1.5295,3.8956,-.0096; chk=anthracene-H2+.a9.q1.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-H2+.a9.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.a9.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 47 44 737.0573710284 22 22 22 1.00e+00 60 F 0.000000 1.395532 0.000000 2.439042 1.398067 0.000000 3.745629 2.468709 1.412308 0.000000 4.895188 3.750741 2.456515 1.407457 0.000000 6.179184 4.933191 3.758798 2.464715 1.416231 0.000000 7.329692 6.165425 4.891336 3.729256 2.434870 1.389188 0.000000 7.452249 6.467897 5.091697 4.226734 2.819416 2.426825 1.406770 0.000000 6.466720 5.656541 4.259309 3.742726 2.461473 2.817080 2.428827 1.390279 0.000000 5.082668 4.242440 2.845425 2.459528 1.442473 2.464496 2.822182 2.434496 1.414128 0.000000 4.204164 3.711584 2.455068 2.822206 2.462442 3.748646 4.232717 3.732752 2.466732 1.410695 0.000000 2.797796 2.433565 1.451123 2.477128 2.862499 4.278402 5.106293 4.898131 3.760599 2.463638 1.406499 0.000000 2.396429 2.791339 2.478289 3.765014 4.279434 5.695483 6.495640 6.177461 4.936778 3.767087 2.470061 1.417200 0.000000 1.387050 2.429286 2.856221 4.268360 5.127567 6.517168 7.490771 7.349910 6.188346 4.915432 3.746444 2.451811 1.397867 0.000000 4.097377 2.706904 2.158502 1.085929 2.163677 2.702708 4.085489 4.868707 4.621236 3.447108 3.908093 3.457166 4.633591 4.897882 0.000000 6.407844 5.065121 4.104219 2.696596 2.165505 1.085703 2.151522 3.412234 3.902778 3.448133 4.623558 4.916477 6.310208 6.954372 2.478637 0.000000 8.293007 7.073521 5.857404 4.607294 3.417132 2.146036 1.084833 2.160946 3.406763 3.906963 5.317538 6.167036 7.564799 8.525960 4.781458 2.475875 0.000000 8.483794 7.535319 6.151531 5.311616 3.904267 3.404868 2.160709 1.084890 2.146416 3.416007 4.609803 5.861727 7.079107 8.307043 5.936308 4.302094 2.482462 0.000000 6.895093 6.265346 4.896639 4.619215 3.446097 3.902820 3.413196 2.151471 1.085756 2.164302 2.699188 4.102015 5.056544 6.403760 5.571631 4.988512 4.302551 2.474354 0.000000 4.835258 4.584653 3.442102 3.909417 3.445288 4.619768 4.864203 4.076653 2.692428 2.158681 1.087226 2.154926 2.697202 4.089635 4.995315 5.570271 5.931207 4.770259 2.467609 0.000000 3.381933 3.877514 3.460734 4.638848 4.915130 6.306974 6.928260 6.396286 5.058802 4.111244 2.704433 2.165852 1.086178 2.153099 5.583250 7.036806 8.012514 7.189934 4.942643 2.475043 0.000000 2.152959 3.412732 3.943365 5.355568 6.191554 7.589227 8.528875 8.314996 7.098648 5.886867 4.632713 3.439648 2.166140 1.087258 5.966550 8.041117 9.575022 9.237330 7.207600 4.795233 2.491705 0.000000 C14H8(1+,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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.7134,-.8308,0;2.4901,-1.5025,0;1.2744,-.8121,0;.0217,-1.4642,0;-1.1809,-.7329,0;-2.4415,-1.3782,0;-3.6137,-.6325,0;-3.5642,.7734,0;-2.3426,1.4372,0;-1.1306,.7087,0;.1228,1.3562,0;1.3321,.6379,0;2.5919,1.287,0;3.7825,.5545,0;-.006,-2.5498,0;-2.4831,-2.4631,0;-4.574,-1.1371,0;-4.487,1.3438,0;-2.3114,2.5225,0;.1549,2.4429,0;2.629,2.3726,0;4.7459,1.0584,0; 2.2325164 0.4618205 0.3826626 15 -538.043835981 3.7728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 0.47421 0.46618 0.04019 0.04248 -0.00894 0.00792 -0.00272 -0.00108 0.00551 -0.00874 0.02157 0.01450 0.04193 0.04424 -0.00395 -0.00193 -0.00043 -0.00074 -0.00168 -0.00156 0.00099 0.01606 177.69940 174.69256 15.06180 15.91681 -3.34871 2.96807 -1.01891 -0.40557 2.06528 -3.27345 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0.51206 0.51245 0.51749 0.52516 0.54160 0.54250 0.54398 0.55310 0.55484 0.55957 0.57299 0.57426 0.58090 0.58481 0.58918 0.59428 0.59640 0.60467 0.60852 0.61073 0.62116 0.62411 0.62831 0.64510 0.64604 0.65434 0.65732 0.66197 0.66674 0.68532 0.69332 0.69519 0.69776 0.70265 0.70801 0.73614 0.74176 0.74289 0.75067 0.75753 0.76451 0.76645 0.77745 0.79628 0.79737 0.80343 0.80963 0.81305 0.82066 0.82463 0.83862 0.84294 0.86121 0.86793 0.87477 0.89048 0.90545 0.90767 0.91409 0.91477 0.92545 0.94050 0.94108 0.95969 0.96953 0.97635 0.97977 0.99653 1.01266 1.02214 1.02669 1.04225 1.06733 1.07468 1.09097 1.09964 1.10260 1.12922 1.14249 1.14534 1.15539 1.15861 1.16292 1.17060 1.18057 1.18824 1.19662 1.20934 1.21462 1.22805 1.22977 1.23859 1.25063 1.25979 1.27215 1.27758 1.28073 1.28565 1.28861 1.30685 1.31058 1.32957 1.33825 1.33887 1.33953 1.34873 1.35512 1.36157 1.36783 1.37599 1.39255 1.39720 1.41086 1.41236 1.42563 1.43168 1.43903 1.44557 1.46418 1.48457 1.48669 1.50085 1.50523 1.52559 1.52914 1.54808 1.56679 1.56980 1.57994 1.58983 1.60928 1.62158 1.62364 1.63353 1.65305 1.67528 1.68335 1.68430 1.69913 1.73925 1.74165 1.76490 1.76513 1.81266 1.82045 1.82318 1.82942 1.83734 1.83892 1.83978 1.85306 1.86513 1.87538 1.87628 1.90325 1.90338 1.91699 1.91785 1.93148 1.93842 1.95606 1.97483 1.98631 1.99170 2.04648 2.06135 2.06256 2.08991 2.10847 2.12554 2.14566 2.15350 2.16701 2.19124 2.19588 2.20401 2.21390 2.21890 2.22415 2.24834 2.25826 2.29408 2.30009 2.31514 2.34907 2.38155 2.39834 2.43230 2.43338 2.43699 2.43723 2.45133 2.47129 2.47656 2.49054 2.50669 2.51612 2.53691 2.55184 2.55591 2.55701 2.57825 2.58086 2.59676 2.59712 2.61286 2.62612 2.62733 2.63712 2.63988 2.66160 2.66483 2.67168 2.67317 2.68422 2.69376 2.70429 2.71073 2.71105 2.72510 2.74604 2.74838 2.75394 2.76404 2.78071 2.78642 2.79996 2.80237 2.82529 2.83034 2.83339 2.83431 2.84487 2.86102 2.87946 2.88605 2.89023 2.89453 2.89690 2.91395 2.91776 2.92814 2.93447 2.95354 2.95894 2.96728 2.97221 2.98458 2.99021 3.00836 3.00986 3.02107 3.02437 3.03304 3.05085 3.07342 3.08344 3.11055 3.13321 3.14425 3.14481 3.16538 3.16899 3.18024 3.19151 3.19358 3.21679 3.22911 3.23247 3.24650 3.26334 3.27945 3.28486 3.28670 3.29362 3.30988 3.33030 3.34329 3.34982 3.36674 3.39699 3.40926 3.42423 3.43035 3.43917 3.46101 3.48509 3.48535 3.53211 3.54009 3.56999 3.57829 3.59842 3.60384 3.62703 3.63019 3.64747 3.65434 3.65446 3.66091 3.67355 3.68696 3.70466 3.71100 3.71386 3.71899 3.72348 3.74893 3.76237 3.77760 3.78579 3.81724 3.82683 3.83892 3.87415 3.87991 3.91376 3.96607 3.98609 4.03261 4.03351 4.04549 4.06923 4.08367 4.09449 4.12035 4.12354 4.14305 4.14532 4.16920 4.17537 4.20497 4.21512 4.22651 4.23728 4.24909 4.26671 4.27626 4.27990 4.29733 4.32925 4.35924 4.36443 4.36944 4.38494 4.40741 4.42019 4.42348 4.45177 4.46390 4.48315 4.48350 4.51622 4.55708 4.56879 4.58241 4.61942 4.63878 4.67427 4.68105 4.70831 4.71178 4.74075 4.75615 4.77759 4.79990 4.83579 4.84488 4.85268 4.95485 4.96745 5.04844 5.06422 5.07109 5.16335 5.32161 5.42771 5.46437 5.55196 5.59458 5.63957 5.69885 5.74778 5.77140 5.82530 5.84159 6.13659 6.16305 6.23321 6.27136 6.60114 6.90283 6.94072 6.94893 6.99001 7.01122 7.02201 7.02535 7.04410 7.06331 7.07818 7.08734 7.09224 7.10220 7.11041 7.13149 7.15889 7.18105 7.18518 7.19212 7.21201 7.25891 7.27004 7.27361 7.30595 7.31377 7.34910 7.35162 7.36188 7.36542 7.36967 7.40806 7.41737 7.44837 7.46327 7.46358 7.47080 7.48809 7.50314 7.50995 7.56026 7.60866 7.67678 7.69060 7.69681 7.70998 7.73432 7.75550 7.80132 7.80947 7.85858 7.86673 7.90409 7.91495 7.96130 7.99048 8.00494 8.04145 8.06702 8.07762 8.09976 8.16254 8.19635 8.23985 8.24556 8.25089 8.25287 8.26011 8.26011 8.26668 8.27684 8.28741 8.29356 8.31802 8.31899 8.35041 8.40253 8.43187 8.49491 8.53649 8.57506 8.58283 8.61717 8.66504 9.08829 9.21342 9.26731 9.30003 9.38424 9.42713 9.50730 9.54093 9.57252 9.59762 9.67519 24.29738 24.77583 24.98911 25.00663 25.10867 25.29561 25.32685 25.45550 25.49209 25.55575 25.65102 25.66429 25.77791 25.87819 4-A. 0.4735 0.8808 -0.0 -0.0 0.0 1.0 0.8808 -0.4735 0.0 -0.5174 -0.4767 0.994 -69.427 -63.964 133.391 -24.773 -22.824 47.597 -23.158 -21.336 44.494 1 C 13 0.9965 -0.0838 0.0 -0.0 -0.0 1.0 0.0838 0.9965 0.0 -0.5704 -0.3754 0.9458 -76.537 -50.382 126.918 -27.31 -17.977 45.288 -25.53 -16.806 42.335 2 C 13 -0.0 0.0 1.0 0.5295 0.8483 0.0 0.8483 -0.5295 0.0 -0.1443 -0.0235 0.1678 -19.358 -3.153 22.511 -6.907 -1.125 8.032 -6.457 -1.052 7.509 3 C 13 -0.1005 0.9949 0.0 0.9949 0.1005 -0.0 0.0 -0.0 1.0 -0.1884 -0.1194 0.3078 -25.278 -16.022 41.299 -9.02 -5.717 14.737 -8.432 -5.344 13.776 4 C 13 0.0 0.0 1.0 0.2047 0.9788 -0.0 0.9788 -0.2047 -0.0 -0.0624 0.0168 0.0457 -8.375 2.248 6.127 -2.988 0.802 2.186 -2.794 0.75 2.044 5 C 13 0.1164 0.9932 -0.0 0.9932 -0.1164 -0.0 0.0 0.0 1.0 -0.0891 -0.078 0.1671 -11.958 -10.462 22.421 -4.267 -3.733 8.0 -3.989 -3.49 7.479 6 C 13 0.4533 0.8914 -0.0 0.8914 -0.4533 0.0 -0.0 0.0 1.0 -0.0209 -0.0135 0.0345 -2.808 -1.818 4.626 -1.002 -0.649 1.651 -0.937 -0.606 1.543 7 C 13 -0.2142 0.9768 -0.0 0.9768 0.2142 -0.0 0.0 0.0 1.0 -0.0313 -0.0267 0.058 -4.194 -3.584 7.778 -1.497 -1.279 2.775 -1.399 -1.196 2.594 8 C 13 -0.0264 0.9997 -0.0 0.9997 0.0264 -0.0 0.0 0.0 1.0 -0.078 -0.0714 0.1494 -10.467 -9.578 20.045 -3.735 -3.418 7.152 -3.491 -3.195 6.686 9 C 13 0.0 -0.0 1.0 0.0765 0.9971 0.0 0.9971 -0.0765 -0.0 -0.0467 0.0151 0.0316 -6.269 2.022 4.247 -2.237 0.721 1.515 -2.091 0.674 1.417 10 C 13 0.6709 0.7415 -0.0 0.7415 -0.6709 0.0 -0.0 0.0 1.0 -0.1579 -0.1351 0.293 -21.195 -18.129 39.324 -7.563 -6.469 14.032 -7.07 -6.047 13.117 11 C 13 -0.0 -0.0 1.0 0.9929 0.1192 0.0 -0.1192 0.9929 0.0 -0.106 0.0063 0.0997 -14.226 0.849 13.377 -5.076 0.303 4.773 -4.745 0.283 4.462 12 C 13 0.6115 0.7912 0.0 0.7912 -0.6115 -0.0 -0.0 -0.0 1.0 -0.1151 -0.011 0.1262 -15.451 -1.481 16.933 -5.513 -0.529 6.042 -5.154 -0.494 5.648 13 C 13 -0.0 -0.0 1.0 0.9984 0.0565 0.0 -0.0565 0.9984 0.0 -0.0768 -0.0491 0.1259 -10.309 -6.588 16.896 -3.678 -2.351 6.029 -3.439 -2.197 5.636 14 C 13 -0.0 -0.0 1.0 0.9128 -0.4083 0.0 0.4083 0.9128 0.0 -0.0142 -0.006 0.0202 -7.596 -3.205 10.801 -2.71 -1.144 3.854 -2.534 -1.069 3.603 15 H 1 0.9981 -0.0612 -1.0E-4 1.0E-4 -0.0 1.0 0.0612 0.9981 -0.0 -0.0048 -0.0045 0.0093 -2.551 -2.388 4.939 -0.91 -0.852 1.762 -0.851 -0.797 1.648 16 H 1 -0.1046 0.9945 -0.0 0.0 0.0 1.0 0.9945 0.1046 -0.0 -0.0047 -0.003 0.0077 -2.509 -1.584 4.093 -0.895 -0.565 1.46 -0.837 -0.528 1.365 17 H 1 0.2715 0.9624 -0.0 0.0 0.0 1.0 0.9624 -0.2715 -0.0 -0.0058 -0.0026 0.0085 -3.119 -1.404 4.523 -1.113 -0.501 1.614 -1.04 -0.468 1.509 18 H 1 0.9999 -0.0152 -0.0 0.0 0.0 1.0 0.0152 0.9999 -0.0 -0.0058 -0.0038 0.0096 -3.12 -2.007 5.127 -1.113 -0.716 1.83 -1.041 -0.67 1.71 19 H 1 0.9984 0.0559 0.0 -0.0 0.0 1.0 -0.0559 0.9984 -0.0 -0.016 -0.0059 0.022 -8.55 -3.171 11.721 -3.051 -1.132 4.182 -2.852 -1.058 3.91 20 H 1 0.9984 0.0571 -0.0 0.0 -0.0 1.0 -0.0571 0.9984 0.0 -0.0124 -0.0111 0.0235 -6.609 -5.932 12.541 -2.358 -2.117 4.475 -2.205 -1.979 4.183 21 H 1 -0.8901 1.3272 0.0000 1.5981 -29.9650 -57.9794 -81.7889 5.3948 0.0000 0.0000 26.6128 -1.4016 -25.2112 5.3948 0.0000 0.0000 -26.1661 11.7178 0.0000 -12.5433 23.9240 0.0009 -1.1791 0.6658 -0.0000 0.0003 -2132.5465 -594.4354 -90.9072 104.4491 0.0005 37.9449 -0.0000 0.0000 0.0000 -509.9270 -550.6045 -142.1056 0.0003 0.0001 2.5817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BELVIS20 ZGHIDA 2020-01-24T00:00:00.000 0 anthracene-H2+.a9.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-538.043836 S2=3.772814 S2-1=0. S2A=3.750233 RMSD=6.738e-09 Dipole=-0.57472,0.2549268,-0.0024362 Quadrupole=10.241726,8.5018685,-18.7435945,11.1258534,0.0633022,-0.0330772 PG=C01 [X(C14H8)] 0 1.6636942656 1.7468452455 -0.0038671982 0 0.9871758749 0.5262583831 -0.0029545759 0 -0.4094009275 0.4618587364 -0.0071859056 0 -1.1212190468 -0.757947349 -0.0063780075 0 -2.5284856033 -0.7806930681 -0.0107361203 0 -3.250723218 -1.9989220459 -0.0099506296 0 -4.639893235 -1.9933504951 -0.0143278353 0 -5.347885992 -0.7777356024 -0.0195963678 0 -4.6686067428 0.4352993447 -0.0204982546 0 -3.2548095396 0.4655624708 -0.0161348713 0 -2.5399447184 1.6817149471 -0.0169293004 0 -1.1339504936 1.719140363 -0.0125977852 0 -0.4144879519 2.9401352725 -0.0133748136 0 0.9832874068 2.9555341132 -0.009020726 0 -0.5656273227 -1.6909767828 -0.0023075143 0 -2.7072529175 -2.938801685 -0.0058911668 0 -5.1831076948 -2.9323815635 -0.013679821 0 -6.4327272713 -0.7873916086 -0.0229772703 0 -5.2210611456 1.3699883734 -0.0245736687 0 -3.0923873301 2.6181185558 -0.0210092225 0 -0.9620995534 3.8781581067 -0.0174320159 0 1.529531857 3.8956120281 -0.0096379293