Gaussian 16 GINC-BELVIS27 ZGHIDA anthracene-H2+.a.q0.m3 EM64L-G16RevB.01 23-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 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 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-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+.a.q0.m3.gjf-162575/Gau-8796.inp" -scrdir="/temporal/zghida/anthracene-H2+.a.q0.m3.gjf-162575/" chk=anthracene-H2+.a.q0.m3.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+.a.q0.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3646 1.4258 1.1 1.4328 1.3991 1.4287 1.3991 1.4328 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 2 14 1 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 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 4 12 12 5 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 120.9732 118.5779 120.7675 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 15 2 2 15 15 1 1 2 12 2 2 4 4 3 3 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 1 1 1 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 14 14 14 14 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 3 13 22 13 22 4 12 5 5 11 13 11 13 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 179.9569 0.078 179.9999 -179.9793 -0.0574 -179.9865 0.065 179.9003 -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 250 A 250 A 448 250 735.5573029652 22 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01733 0.01745 0.01770 0.01801 0.01819 0.01913 0.01951 0.01976 0.01998 0.02003 0.02100 0.02100 0.02114 0.02116 0.02148 0.02178 0.02225 0.02324 0.02348 0.14257 0.15846 0.16000 0.16000 0.16000 0.16004 0.16029 0.16095 0.19117 0.20705 0.22011 0.22722 0.22836 0.24031 0.24734 0.24842 0.25003 0.29514 0.33594 0.33632 0.33635 0.33663 0.33682 0.33683 0.33749 0.36016 0.37461 0.38349 0.38786 0.39876 0.40341 0.40885 0.41478 0.42682 0.44860 0.45802 0.47645 0.49929 0.50603 0.51366 0.52721 -2.76281552e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.55585 2.71447 2.05225 2.66249 2.60916 2.76776 2.61312 2.70114 2.75003 2.58847 2.05085 2.69390 2.05189 2.58931 2.05217 2.70068 2.05411 2.65169 2.64669 2.05500 2.70390 2.59099 2.05364 2.05338 2.04321 2.14091 2.09907 2.20073 2.21770 2.02897 2.03652 2.21345 2.17853 2.02350 2.08116 2.10282 2.06699 2.11338 2.10437 2.09533 2.08349 2.10684 2.08238 2.09396 2.11362 2.10347 2.06609 2.05756 2.08767 2.13796 2.13650 2.07284 2.07385 2.06874 2.05819 2.15626 2.12364 2.06276 2.09678 2.11162 2.07503 2.09653 0.00001 3.14159 -0.00000 3.14158 -3.14158 0.00001 -3.14159 -0.00001 -3.14158 0.00003 -3.14159 0.00001 -0.00002 3.14158 3.14158 -0.00002 -3.14159 0.00001 0.00002 -3.14157 3.14159 0.00000 -0.00001 3.14159 -0.00001 3.14158 3.14158 -0.00001 -0.00000 3.14158 3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00002 -0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14158 -3.14158 0.00002 -0.00000 -3.14159 3.14158 -0.00001 0.00005 -0.00009 0.00000 0.00002 -0.00004 0.00005 0.00007 -0.00002 -0.00009 0.00007 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00005 -0.00002 0.00008 -0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00005 -0.00006 0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00021 0.00001 -0.00006 -0.00011 0.00037 0.00006 -0.00018 -0.00001 0.00006 0.00001 -0.00008 -0.00005 0.00007 -0.00004 -0.00022 -0.00001 0.00005 -0.00021 0.00002 -0.00019 0.00004 0.00002 -0.00008 0.00030 -0.00027 -0.00002 -0.00027 -0.00009 0.00005 0.00005 -0.00020 -0.00018 0.00021 -0.00003 -0.00001 0.00012 -0.00011 0.00001 -0.00013 0.00012 -0.00002 0.00009 -0.00007 -0.00006 0.00001 0.00005 0.00011 -0.00008 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00007 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00012 -0.00011 0.00004 0.00013 0.00001 -0.00012 0.00015 0.00008 -0.00028 0.00013 -0.00005 -0.00007 0.00002 0.00008 0.00002 0.00002 -0.00003 0.00018 0.00004 -0.00003 0.00012 0.00006 -0.00004 0.00003 0.00000 -0.00013 0.00013 -0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00008 0.00002 0.00005 -0.00001 0.00009 -0.00008 -0.00005 0.00003 0.00002 -0.00003 0.00005 -0.00002 0.00005 -0.00005 -0.00000 -0.00002 -0.00006 0.00008 0.00009 -0.00006 -0.00004 -0.00009 -0.00002 0.00011 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00003 0.00003 0.00002 -0.00000 0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00013 -0.00032 0.00005 0.00007 -0.00010 0.00026 0.00021 -0.00010 -0.00029 0.00018 -0.00004 -0.00014 -0.00003 0.00015 -0.00002 -0.00020 -0.00004 0.00023 -0.00016 -0.00000 -0.00007 0.00010 -0.00002 -0.00005 0.00030 -0.00040 0.00011 -0.00027 -0.00013 0.00005 0.00008 -0.00019 -0.00026 0.00024 0.00002 -0.00002 0.00021 -0.00018 -0.00003 -0.00011 0.00014 -0.00005 0.00014 -0.00009 -0.00001 -0.00004 0.00005 0.00009 -0.00015 0.00005 0.00011 -0.00007 -0.00004 -0.00008 -0.00003 0.00011 0.00002 -0.00005 0.00002 -0.00007 0.00007 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 2.55598 2.71415 2.05229 2.66257 2.60906 2.76802 2.61333 2.70104 2.74974 2.58866 2.05081 2.69376 2.05187 2.58947 2.05215 2.70047 2.05407 2.65193 2.64653 2.05500 2.70383 2.59109 2.05363 2.05334 2.04350 2.14050 2.09918 2.20046 2.21757 2.02902 2.03660 2.21326 2.17827 2.02373 2.08119 2.10279 2.06719 2.11320 2.10434 2.09522 2.08363 2.10679 2.08251 2.09388 2.11361 2.10343 2.06615 2.05765 2.08752 2.13801 2.13661 2.07277 2.07381 2.06866 2.05817 2.15636 2.12367 2.06272 2.09680 2.11155 2.07511 2.09653 -0.00001 -3.14159 -0.00000 -3.14159 3.14158 -0.00001 3.14159 0.00001 -3.14158 -0.00001 3.14158 -0.00001 0.00001 -3.14159 3.14159 0.00000 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14158 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 -0.00000 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| 0.000092 0.000025 0.000357 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.377270e-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 1 1 1 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 4 12 5 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3525 1.4364 1.086 1.4089 1.3807 1.4646 1.3828 1.4294 1.4553 1.3698 1.0853 1.4256 1.0858 1.3702 1.086 1.4291 1.087 1.4032 1.4006 1.0875 1.4308 1.3711 1.0867 1.0866 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 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 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 4 12 12 5 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 22 117.0672 122.665 120.2679 126.0928 127.0648 116.2513 116.684 126.8214 124.8203 115.9378 119.2419 120.4824 118.4297 121.0879 120.5715 120.0533 119.3751 120.7132 119.3115 119.9753 121.1016 120.5199 118.3785 117.8894 119.6147 122.496 122.4124 118.7648 118.8228 118.5298 117.9258 123.5444 121.6759 118.1877 120.1365 120.9871 118.8907 120.1222 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 15 2 2 15 15 1 1 2 12 2 2 4 4 3 3 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 1 1 1 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 14 14 14 14 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 3 13 22 13 22 4 12 5 5 11 13 11 13 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 0.0007 -180.0001 -0.0002 -180.0005 180.0006 0.0003 180.0002 -0.0008 -179.9995 0.0015 180.0 0.0004 -0.0009 -180.0005 179.9994 -0.0012 -179.9996 0.0005 0.001 180.0012 180.0 0.0003 -0.0006 -180.0003 -0.0006 -180.0006 179.9993 -0.0007 -0.0003 179.9995 -180.0003 -0.0005 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2.10059 2.13138 2.18236 2.20478 2.22731 2.25546 2.26035 2.29078 2.29978 2.31439 2.33004 2.33406 2.35965 2.37487 2.38370 2.39630 2.41666 2.43929 2.44233 2.45821 2.47016 2.50727 2.52240 2.52779 2.53946 2.55910 2.56302 2.59014 2.59457 2.62025 2.62858 2.64731 2.68328 2.69431 2.71038 2.73405 2.75318 2.77044 2.77844 2.81558 2.87747 2.90621 2.99280 3.02950 3.07023 3.11006 3.12117 3.18974 3.19285 3.23686 3.25161 3.28769 3.31068 3.37548 3.39756 3.47448 3.56803 3.77479 3.84920 4.08186 4.10170 4.12576 4.13608 4.14734 4.15567 4.19852 4.28720 4.39421 4.40025 4.48830 4.53168 4.74719 4.92317 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 0.0 1.0 -0.6216 0.7834 0.0 0.7834 0.6216 -0.0 -0.1573 0.0122 0.1451 -21.11 1.644 19.467 -7.533 0.586 6.946 -7.042 0.548 6.493 1 C 13 0.9997 -0.0224 -0.0 0.0 0.0 1.0 0.0224 0.9997 -0.0 -0.5179 -0.3692 0.8871 -69.501 -49.539 119.04 -24.8 -17.677 42.476 -23.183 -16.524 39.708 2 C 13 0.0 0.0 1.0 0.0213 0.9998 -0.0 0.9998 -0.0213 -0.0 -0.1714 0.0518 0.1196 -23.004 6.954 16.05 -8.208 2.482 5.727 -7.673 2.32 5.354 3 C 13 1.0 -0.0066 -0.0 0.0 -0.0 1.0 0.0066 1.0 0.0 -0.527 -0.3534 0.8803 -70.715 -47.418 118.133 -25.233 -16.92 42.153 -23.588 -15.817 39.405 4 C 13 -0.0 0.0 1.0 0.6196 0.785 -0.0 0.785 -0.6196 0.0 -0.1135 -0.0086 0.1221 -15.226 -1.154 16.38 -5.433 -0.412 5.845 -5.079 -0.385 5.464 5 C 13 -0.0168 0.9999 -0.0 0.9999 0.0168 0.0 -1.0E-4 0.0 1.0 -0.0355 0.0131 0.0224 -4.762 1.753 3.009 -1.699 0.626 1.074 -1.588 0.585 1.004 6 C 13 -0.0 0.0 1.0 0.2714 0.9625 -0.0 0.9625 -0.2714 0.0 -0.0452 0.0171 0.0282 -6.071 2.294 3.777 -2.166 0.819 1.348 -2.025 0.765 1.26 7 C 13 0.4638 0.886 0.0 0.886 -0.4638 0.0 -0.0 0.0 1.0 -0.0188 -0.0092 0.028 -2.517 -1.239 3.756 -0.898 -0.442 1.34 -0.84 -0.413 1.253 8 C 13 -0.0 -0.0 1.0 0.6068 0.7949 0.0 0.7949 -0.6068 0.0 -0.0422 0.0087 0.0335 -5.668 1.173 4.495 -2.023 0.419 1.604 -1.891 0.391 1.499 9 C 13 0.9922 0.1245 0.0 -0.0 0.0 1.0 -0.1245 0.9922 -0.0 -0.0503 -0.0059 0.0562 -6.752 -0.794 7.546 -2.409 -0.283 2.693 -2.252 -0.265 2.517 10 C 13 -0.0 -0.0 1.0 0.8175 0.5759 0.0 -0.5759 0.8175 0.0 -0.1075 0.0431 0.0644 -14.42 5.783 8.637 -5.146 2.064 3.082 -4.81 1.929 2.881 11 C 13 0.9996 -0.0272 -0.0 0.0 -0.0 1.0 0.0272 0.9996 0.0 -0.0867 -0.0356 0.1223 -11.633 -4.774 16.407 -4.151 -1.703 5.854 -3.88 -1.592 5.473 12 C 13 0.0 -0.0 1.0 0.7975 -0.6033 -0.0 0.6033 0.7975 0.0 -0.0904 0.0348 0.0556 -12.13 4.674 7.456 -4.328 1.668 2.66 -4.046 1.559 2.487 13 C 13 0.9926 -0.1211 -0.0 0.0 -0.0 1.0 0.1211 0.9926 0.0 -0.0586 0.0133 0.0453 -7.859 1.784 6.076 -2.804 0.636 2.168 -2.622 0.595 2.027 14 C 13 0.0 -0.0 1.0 -0.2507 0.9681 0.0 0.9681 0.2507 -0.0 -0.0147 -0.0118 0.0265 -7.826 -6.319 14.145 -2.793 -2.255 5.047 -2.61 -2.108 4.718 15 H 1 0.0 0.0 1.0 -0.3571 0.9341 -0.0 0.9341 0.3571 -0.0 -0.0096 -0.0058 0.0155 -5.146 -3.106 8.253 -1.836 -1.108 2.945 -1.717 -1.036 2.753 16 H 1 0.0 0.0 1.0 0.5068 0.862 -0.0 0.862 -0.5068 0.0 -0.0024 -0.0019 0.0042 -1.255 -1.01 2.265 -0.448 -0.36 0.808 -0.419 -0.337 0.755 17 H 1 0.4781 0.8783 0.0 -0.0 0.0 1.0 0.8783 -0.4781 0.0 -0.0033 -0.0011 0.0044 -1.764 -0.576 2.34 -0.629 -0.205 0.835 -0.588 -0.192 0.78 18 H 1 -0.0 -0.0 1.0 0.6374 0.7706 0.0 0.7706 -0.6374 0.0 -0.0028 -0.0012 0.0039 -1.481 -0.619 2.1 -0.528 -0.221 0.749 -0.494 -0.206 0.7 19 H 1 0.0 0.0 1.0 0.5036 0.864 -0.0 0.864 -0.5036 0.0 -0.0048 3.0E-4 0.0045 -2.555 0.157 2.398 -0.912 0.056 0.856 -0.852 0.052 0.8 20 H 1 0.0 0.0 1.0 -0.7003 0.7139 0.0 0.7139 0.7003 -0.0 -0.0049 0.001 0.004 -2.637 0.524 2.114 -0.941 0.187 0.754 -0.88 0.175 0.705 21 H 1 -0.3174 1.3938 0.0000 1.4294 -65.4677 -73.6004 -83.9950 1.9523 0.0001 0.0000 8.8867 0.7540 -9.6407 1.9523 0.0001 0.0000 3.3951 15.7599 0.0000 -7.1772 2.6865 -0.0005 -0.4979 0.4793 0.0002 0.0002 -2730.3186 -666.8699 -87.1676 5.4004 0.0018 23.0003 0.0002 0.0001 0.0000 -589.3673 -586.8055 -141.8061 -0.0003 0.0000 0.8518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -538.1667604 2.044658 0. 2.000739 7.664E-9 6.059E-5 3.6824626,3.4849802,-7.1674428,3.3522331,0.0290067,-0.0171082 C01 [X(C14H8)] -0.3918163 0.4034245 -0.002468 -0.000095548 0.000170506 -0.000000055 0.000053427 -0.000102838 -0.000000321 -0.000056212 -0.000024554 0.000001563 0.000116756 -0.000034232 -0.000000825 -0.000136554 0.000144868 0.000000604 0.000140248 -0.000004138 0.000000409 -0.000105458 0.000022591 -0.000000505 -0.000022305 -0.000091508 -0.000000172 0.000075769 0.000072926 0.000000198 -0.000088976 -0.000166136 -0.000000271 0.000104463 0.000049298 0.000000842 -0.000070268 0.000080775 -0.000001457 -0.000034931 -0.000002947 0.000000605 0.000114092 -0.000055140 0.000000641 0.000005494 -0.000032350 -0.000000214 -0.000029115 0.000005459 -0.000000627 0.000018499 0.000005771 0.000000226 0.000012415 0.000014224 0.000000485 0.000005385 -0.000016391 -0.000000285 0.000003796 -0.000007900 -0.000000308 0.000000987 -0.000013712 -0.000000496 -0.000011964 -0.000014573 -0.000000037 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:1.716,1.7175,-.0021;1.0015,.5692,-.0015;-.4036,.4659,-.0061;-1.1528,-.6939,-.0056;-2.5322,-.7894,-.0102;-3.2654,-2.0165,-.0094;-4.6352,-2.0075,-.0143;-5.3521,-.7753,-.0201;-4.6859,.422,-.021;-3.2576,.4721,-.0162;-2.5457,1.6813,-.0169;-1.146,1.7284,-.0122;-.3958,2.9469,-.0128;.9753,2.9482,-.008;2.8019,1.7323,.0017;-2.7112,-2.9495,-.0049;-5.1851,-2.9437,-.0137;-6.4379,-.7921,-.0239;-5.2357,1.3597,-.0255;-3.1017,2.6159,-.0214;-.9424,3.8862,-.0173;1.5196,3.8886,-.0087; Gaussian 16 GINC-BELVIS27 ZGHIDA anthracene-H2+.a.q0.m3 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:1.716,1.7175,-.0021;1.0015,.5692,-.0015;-.4036,.4659,-.0061;-1.1528,-.6939,-.0056;-2.5322,-.7894,-.0102;-3.2654,-2.0165,-.0094;-4.6352,-2.0075,-.0143;-5.3521,-.7753,-.0201;-4.6859,.422,-.021;-3.2576,.4721,-.0162;-2.5457,1.6813,-.0169;-1.146,1.7284,-.0121;-.3958,2.9469,-.0128;.9753,2.9482,-.008;2.8019,1.7323,.0017;-2.7112,-2.9495,-.0049;-5.1851,-2.9437,-.0137;-6.4379,-.7921,-.0239;-5.2357,1.3597,-.0255;-3.1017,2.6159,-.0214;-.9424,3.8862,-.0173;1.5196,3.8886,-.0087; anthracene-H2+.a.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3525 1.4364 1.086 1.4089 1.3807 1.4646 1.3828 1.4294 1.4553 1.3698 1.0853 1.4256 1.0858 1.3702 1.086 1.4291 1.087 1.4032 1.4006 1.0875 1.4308 1.3711 1.0867 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 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 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 4 12 12 5 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 22 117.0672 122.665 120.2679 126.0928 127.0648 116.2513 116.684 126.8214 124.8203 115.9378 119.2419 120.4824 118.4297 121.0879 120.5715 120.0533 119.3751 120.7132 119.3115 119.9753 121.1016 120.5199 118.3785 117.8894 119.6147 122.496 122.4124 118.7648 118.8228 118.5298 117.9258 123.5444 121.6759 118.1877 120.1365 120.9871 118.8907 120.1222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 15 2 2 15 15 1 1 2 12 2 2 4 4 3 3 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 1 1 1 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 14 14 14 14 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 3 13 22 13 22 4 12 5 5 11 13 11 13 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 0.0007 179.9999 -0.0002 179.9995 -179.9994 0.0003 -179.9998 -0.0008 -179.9995 0.0015 -180.0 0.0004 -0.0009 179.9995 179.9994 -0.0012 -179.9996 0.0005 0.001 -179.9988 180.0 0.0003 -0.0006 179.9997 -0.0006 179.9994 179.9993 -0.0007 -0.0003 179.9995 179.9997 -0.0005 0.0007 -179.9993 -179.9991 0.0009 -0.0002 179.9995 179.9998 -0.0005 0.0002 -179.9995 -179.9994 0.0008 0.0001 179.9996 179.9998 -0.0006 0.0 -179.9993 -179.9996 0.0011 -0.0001 -179.9999 179.9992 -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 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. 0.01325 0.01461 0.01502 0.01591 0.01689 0.01728 0.01811 0.02046 0.02131 0.02196 0.02246 0.02311 0.02357 0.02515 0.02554 0.02715 0.02782 0.02820 0.03042 0.10660 0.11012 0.11399 0.11530 0.11846 0.12218 0.12377 0.12444 0.15718 0.16998 0.17885 0.18337 0.18662 0.19006 0.19534 0.19585 0.19941 0.23426 0.24969 0.29304 0.34648 0.34960 0.35224 0.35721 0.35834 0.35959 0.36017 0.36177 0.36282 0.36401 0.36630 0.38445 0.40261 0.40824 0.41854 0.46539 0.49196 0.50387 0.50812 0.52022 0.52481 Angle between quadratic step and forces= 21.25 degrees. 1 2 0.00010723 0.00000002 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.55585 2.71447 2.05225 2.66249 2.60916 2.76776 2.61312 2.70114 2.75003 2.58847 2.05085 2.69390 2.05189 2.58931 2.05217 2.70068 2.05411 2.65169 2.64669 2.05500 2.70390 2.59099 2.05364 2.05338 2.04321 2.14091 2.09907 2.20073 2.21770 2.02897 2.03652 2.21345 2.17853 2.02350 2.08116 2.10282 2.06699 2.11338 2.10437 2.09533 2.08349 2.10684 2.08238 2.09396 2.11362 2.10347 2.06609 2.05756 2.08767 2.13796 2.13650 2.07284 2.07385 2.06874 2.05819 2.15626 2.12364 2.06276 2.09678 2.11162 2.07503 2.09653 0.00001 3.14159 -0.00000 3.14158 -3.14158 0.00001 -3.14159 -0.00001 -3.14158 0.00003 -3.14159 0.00001 -0.00002 3.14158 3.14158 -0.00002 -3.14159 0.00001 0.00002 -3.14157 3.14159 0.00000 -0.00001 3.14159 -0.00001 3.14158 3.14158 -0.00001 -0.00000 3.14158 3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00002 -0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14158 -3.14158 0.00002 -0.00000 -3.14159 3.14158 -0.00001 0.00005 -0.00009 0.00000 0.00002 -0.00004 0.00005 0.00007 -0.00002 -0.00009 0.00007 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00005 -0.00002 0.00008 -0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00005 -0.00006 0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00032 0.00003 0.00010 -0.00014 0.00025 0.00026 -0.00011 -0.00040 0.00022 -0.00006 -0.00017 -0.00004 0.00018 -0.00004 -0.00022 -0.00005 0.00030 -0.00019 -0.00002 -0.00003 0.00009 -0.00003 -0.00006 0.00027 -0.00047 0.00020 -0.00025 -0.00014 0.00004 0.00009 -0.00021 -0.00032 0.00024 0.00008 -0.00007 0.00026 -0.00019 -0.00004 -0.00013 0.00017 -0.00004 0.00018 -0.00014 -0.00003 -0.00006 0.00009 0.00010 -0.00013 0.00003 0.00009 -0.00009 0.00001 -0.00008 -0.00003 0.00012 0.00002 -0.00006 0.00004 -0.00004 0.00009 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00013 -0.00032 0.00003 0.00010 -0.00014 0.00025 0.00026 -0.00011 -0.00040 0.00022 -0.00006 -0.00017 -0.00004 0.00018 -0.00004 -0.00022 -0.00005 0.00030 -0.00019 -0.00002 -0.00003 0.00009 -0.00003 -0.00006 0.00027 -0.00047 0.00020 -0.00025 -0.00014 0.00004 0.00009 -0.00021 -0.00032 0.00024 0.00008 -0.00007 0.00026 -0.00019 -0.00004 -0.00013 0.00017 -0.00004 0.00018 -0.00014 -0.00003 -0.00006 0.00009 0.00010 -0.00013 0.00003 0.00009 -0.00009 0.00001 -0.00008 -0.00003 0.00012 0.00002 -0.00006 0.00004 -0.00004 0.00009 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 2.55597 2.71415 2.05228 2.66260 2.60902 2.76801 2.61339 2.70104 2.74963 2.58869 2.05079 2.69373 2.05186 2.58949 2.05214 2.70046 2.05406 2.65199 2.64650 2.05498 2.70387 2.59108 2.05361 2.05333 2.04348 2.14043 2.09927 2.20048 2.21756 2.02901 2.03661 2.21324 2.17821 2.02374 2.08124 2.10275 2.06725 2.11319 2.10433 2.09520 2.08366 2.10681 2.08255 2.09383 2.11359 2.10341 2.06619 2.05766 2.08754 2.13799 2.13659 2.07274 2.07385 2.06865 2.05816 2.15637 2.12366 2.06270 2.09682 2.11158 2.07512 2.09648 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00000 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| 0.000092 0.000025 0.000522 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.641605e-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 1 1 1 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 4 12 5 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3525 1.4364 1.086 1.4089 1.3807 1.4646 1.3828 1.4294 1.4553 1.3698 1.0853 1.4256 1.0858 1.3702 1.086 1.4291 1.087 1.4032 1.4006 1.0875 1.4308 1.3711 1.0867 1.0866 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 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 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 4 12 12 5 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 22 117.0672 122.665 120.2679 126.0928 127.0648 116.2513 116.684 126.8214 124.8203 115.9378 119.2419 120.4824 118.4297 121.0879 120.5715 120.0533 119.3751 120.7132 119.3115 119.9753 121.1016 120.5199 118.3785 117.8894 119.6147 122.496 122.4124 118.7648 118.8228 118.5298 117.9258 123.5444 121.6759 118.1877 120.1365 120.9871 118.8907 120.1222 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 15 2 2 15 15 1 1 2 12 2 2 4 4 3 3 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 1 1 1 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 14 14 14 14 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 3 13 22 13 22 4 12 5 5 11 13 11 13 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 0.0007 179.9999 -0.0002 179.9995 -179.9994 0.0003 180.0002 -0.0008 180.0005 0.0015 180.0 0.0004 -0.0009 -180.0005 179.9994 -0.0012 180.0004 0.0005 0.001 180.0012 -180.0 0.0003 -0.0006 179.9997 -0.0006 179.9994 179.9993 -0.0007 -0.0003 -180.0005 -180.0003 -0.0005 0.0007 180.0007 180.0009 0.0009 -0.0002 179.9995 179.9998 -0.0005 0.0002 -179.9995 180.0006 0.0008 0.0001 179.9996 179.9998 -0.0006 0.0 180.0007 180.0004 0.0011 -0.0001 -179.9999 179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 734.0209414668 22 22 22 1.00e+00 60 F 0.000000 1.352496 0.000000 2.461598 1.408931 0.000000 3.747670 2.497277 1.380706 0.000000 4.932834 3.785970 2.471236 1.382805 0.000000 6.225568 4.989246 3.788416 2.492495 1.429382 0.000000 7.362959 6.197698 4.901378 3.721900 2.430180 1.369760 0.000000 7.494875 6.494369 5.101819 4.200163 2.819907 2.427909 1.425551 0.000000 6.531708 5.689364 4.282546 3.705202 2.471005 2.822049 2.430002 1.370204 0.000000 5.127236 4.260308 2.854070 2.406299 1.455252 2.488605 2.836522 2.437816 1.429137 0.000000 4.261933 3.717566 2.462975 2.753605 2.470825 3.767194 4.239445 3.729740 2.483183 1.403216 0.000000 2.862022 2.440434 1.464637 2.422345 2.874261 4.303048 5.111865 4.894939 3.773307 2.457123 1.400570 0.000000 2.443606 2.757922 2.481004 3.718628 4.303976 5.733162 6.520513 6.198341 4.977908 3.783422 2.494724 1.430842 0.000000 1.436438 2.379214 2.839603 4.218255 5.125701 6.529288 7.485692 7.341702 6.199238 4.903936 3.741988 2.446948 1.371092 0.000000 1.086003 2.143400 3.446609 4.639597 5.900212 7.132025 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1.086741 2.134728 4.319634 7.060823 8.040378 7.217138 4.981590 2.505252 0.000000 2.179970 3.359664 3.926083 5.304852 6.188873 7.600460 8.523221 8.305026 7.108173 5.873237 4.625948 3.431030 2.134464 1.086604 2.508849 8.041155 9.572581 9.232123 7.213247 4.793409 2.462010 0.000000 C14H8(3) 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:3.7039,-.8399,0;2.4965,-1.4492,0;1.2426,-.8068,0;-.0005,-1.4078,0;-1.2284,-.772,0;-2.4928,-1.4389,0;-3.658,-.7189,0;-3.6297,.7064,0;-2.438,1.3827,0;-1.192,.6827,0;.0449,1.3454,0;1.265,.6577,0;2.5393,1.3084,0;3.7112,.5965,0;4.6391,-1.392,0;-2.5045,-2.5241,0;-4.6146,-1.2326,0;-4.5659,1.2568,0;-2.4201,2.4695,0;.056,2.4328,0;2.561,2.3949,0;4.6652,1.1167,0; 2.2950185 0.4494314 0.3758324 1 -538.166760410 2.0447 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=993063638. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.72D-14 1.45D-09 XBig12= 1.07D+03 1.61D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.72D-14 1.45D-09 XBig12= 1.26D+02 1.60D+00. 66 vectors produced by pass 2 Test12= 2.72D-14 1.45D-09 XBig12= 2.24D+00 3.43D-01. 66 vectors produced by pass 3 Test12= 2.72D-14 1.45D-09 XBig12= 2.49D-02 4.08D-02. 66 vectors produced by pass 4 Test12= 2.72D-14 1.45D-09 XBig12= 2.75D-04 3.59D-03. 66 vectors produced by pass 5 Test12= 2.72D-14 1.45D-09 XBig12= 1.32D-06 1.47D-04. 56 vectors produced by pass 6 Test12= 2.72D-14 1.45D-09 XBig12= 3.09D-09 4.65D-06. 18 vectors produced by pass 7 Test12= 2.72D-14 1.45D-09 XBig12= 1.20D-11 2.59D-07. 3 vectors produced by pass 8 Test12= 2.72D-14 1.45D-09 XBig12= 4.78D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 473 with 69 vectors. Isotropic polarizability for W= 0.000000 152.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.807 -0.270 140.756 0.000 -0.000 45.083 467.446 -2.667 278.411 -0.000 -0.000 71.932 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 -0.00160 0.37334 0.01325 0.36000 0.00403 0.02645 -0.00501 0.00434 0.00365 0.03797 -0.00708 0.06420 -0.00515 0.04754 0.01315 -0.00067 0.00073 -0.00052 0.00231 0.00371 0.00367 0.00310 -0.90011 209.85432 7.45020 202.35283 2.26802 14.86810 -2.81852 2.44095 2.05383 21.34447 -3.97705 36.08586 -2.89471 26.72284 29.39294 -1.49931 1.62621 -1.15965 5.15500 8.29005 8.20322 6.92013 -0.32118 74.88124 2.65842 72.20452 0.80929 5.30531 -1.00572 0.87099 0.73286 7.61624 -1.41911 12.87633 -1.03291 9.53537 10.48813 -0.53499 0.58027 -0.41379 1.83943 2.95810 2.92711 2.46928 -0.30024 69.99987 2.48512 67.49764 0.75653 4.95946 -0.94016 0.81421 0.68508 7.11975 -1.32660 12.03695 -0.96557 8.91378 9.80443 -0.50012 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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:1.716,1.7175,-.0021;1.0015,.5692,-.0015;-.4036,.4659,-.0061;-1.1528,-.6939,-.0056;-2.5322,-.7894,-.0102;-3.2654,-2.0165,-.0094;-4.6352,-2.0075,-.0143;-5.3521,-.7753,-.0201;-4.6859,.422,-.021;-3.2576,.4721,-.0162;-2.5457,1.6813,-.0169;-1.146,1.7284,-.0121;-.3958,2.9469,-.0128;.9753,2.9482,-.008;2.8019,1.7323,.0017;-2.7112,-2.9495,-.0049;-5.1851,-2.9437,-.0137;-6.4379,-.7921,-.0239;-5.2357,1.3597,-.0255;-3.1017,2.6159,-.0214;-.9424,3.8862,-.0173;1.5196,3.8886,-.0087; chk=anthracene-H2+.a.q0.m3.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+.a.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.a.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 47 45 734.0209414668 22 22 22 1.00e+00 60 F 0.000000 1.352496 0.000000 2.461598 1.408931 0.000000 3.747670 2.497277 1.380706 0.000000 4.932834 3.785970 2.471236 1.382805 0.000000 6.225568 4.989246 3.788416 2.492495 1.429382 0.000000 7.362959 6.197698 4.901378 3.721900 2.430180 1.369760 0.000000 7.494875 6.494369 5.101819 4.200163 2.819907 2.427909 1.425551 0.000000 6.531708 5.689364 4.282546 3.705202 2.471005 2.822049 2.430002 1.370204 0.000000 5.127236 4.260308 2.854070 2.406299 1.455252 2.488605 2.836522 2.437816 1.429137 0.000000 4.261933 3.717566 2.462975 2.753605 2.470825 3.767194 4.239445 3.729740 2.483183 1.403216 0.000000 2.862022 2.440434 1.464637 2.422345 2.874261 4.303048 5.111865 4.894939 3.773307 2.457123 1.400570 0.000000 2.443606 2.757922 2.481004 3.718628 4.303976 5.733162 6.520513 6.198341 4.977908 3.783422 2.494724 1.430842 0.000000 1.436438 2.379214 2.839603 4.218255 5.125701 6.529288 7.485692 7.341702 6.199238 4.903936 3.741988 2.446948 1.371092 0.000000 1.086003 2.143400 3.446609 4.639597 5.900212 7.132025 8.324409 8.530921 7.601613 6.189224 5.347925 3.947906 3.420671 2.194390 0.000000 6.432854 5.115222 4.121875 2.741613 2.167483 1.085265 2.142245 3.420788 3.907285 3.465018 4.633827 4.932848 6.334678 6.955092 7.232803 0.000000 8.327837 7.114420 5.872656 4.617513 3.417379 2.131887 1.085816 2.174798 3.402533 3.922112 5.325154 6.176026 7.591825 8.524374 9.255130 2.473945 0.000000 8.531450 7.563019 6.164091 5.286120 3.905708 3.400607 2.174231 1.085964 2.131587 3.422358 4.611621 5.861565 7.105405 8.303345 9.578507 4.306227 2.489814 0.000000 6.961000 6.287211 4.914145 4.570367 3.453646 3.909033 3.420276 2.138164 1.086988 2.168103 2.709180 4.106383 5.093532 6.410951 8.046329 4.994273 4.303669 2.464798 0.000000 4.900817 4.585439 3.450042 3.841050 3.452661 4.635287 4.871045 4.069991 2.706078 2.149465 1.087460 2.147722 2.726064 4.090514 5.969441 5.579144 5.937163 4.769148 2.476338 0.000000 3.430759 3.844656 3.462473 4.584910 4.938515 6.343305 6.954947 6.416791 5.100418 4.125055 2.726165 2.167329 1.086741 2.134728 4.319634 7.060823 8.040378 7.217138 4.981590 2.505252 0.000000 2.179970 3.359664 3.926083 5.304852 6.188873 7.600460 8.523221 8.305026 7.108173 5.873237 4.625948 3.431030 2.134464 1.086604 2.508849 8.041155 9.572581 9.232123 7.213247 4.793409 2.462010 0.000000 C14H8(3) 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:3.7039,-.8399,0;2.4965,-1.4492,0;1.2426,-.8068,0;-.0005,-1.4078,0;-1.2284,-.772,0;-2.4928,-1.4389,0;-3.658,-.7189,0;-3.6297,.7064,0;-2.438,1.3827,0;-1.192,.6827,0;.0449,1.3454,0;1.265,.6577,0;2.5393,1.3084,0;3.7112,.5965,0;4.6391,-1.392,0;-2.5045,-2.5241,0;-4.6146,-1.2326,0;-4.5659,1.2568,0;-2.4201,2.4695,0;.056,2.4328,0;2.561,2.3949,0;4.6652,1.1167,0; 2.2950185 0.4494314 0.3758324 17 -538.321134715 2.0400 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 0.00874 0.35905 0.02672 0.34452 0.01164 0.02760 -0.00300 0.00281 0.00563 0.03815 -0.00187 0.06527 -0.00107 0.04857 0.01286 -0.00063 0.00058 -0.00042 0.00216 0.00332 0.00338 0.00312 4.91091 201.81906 15.02041 193.65556 6.54205 15.51520 -1.68628 1.58146 3.16230 21.44181 -1.04885 36.68870 -0.60083 27.29997 28.74610 -1.40714 1.28613 -0.93453 4.82714 7.42304 7.55064 6.97614 1.75234 72.01406 5.35966 69.10112 2.33436 5.53621 -0.60171 0.56430 1.12839 7.65097 -0.37426 13.09144 -0.21439 9.74131 10.25732 -0.50210 0.45892 -0.33346 1.72244 2.64872 2.69426 2.48926 1.63810 67.31959 5.01027 64.59654 2.18219 5.17531 -0.56248 0.52752 1.05483 7.15222 -0.34986 12.23803 -0.20042 9.10629 9.58867 -0.46937 0.42901 -0.31172 1.61016 2.47606 2.51862 2.32699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.092305 -0.560158 0.120035 -0.570481 0.071549 0.014590 0.027285 -0.011032 0.024092 -0.050958 0.050693 -0.090688 0.042550 -0.060303 0.024872 0.012862 0.002833 0.002490 0.001712 0.003278 0.002310 0.006732 0.068149 0.976174 0.057323 0.969449 0.044647 -0.036006 0.017634 -0.016361 0.017662 0.059291 0.057564 0.130505 0.048230 0.050742 -0.010325 -0.003343 -0.000334 -0.001517 0.001104 0.001726 0.002789 -0.000185 -0.160454 -0.416016 -0.177358 -0.398968 -0.116196 0.021415 -0.044919 0.027392 -0.041755 -0.008333 -0.108257 -0.039817 -0.090780 0.009561 -0.014547 -0.009519 -0.002499 -0.000974 -0.002816 -0.005004 -0.005099 -0.006547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.067104 0.035312 -0.001669 0.010296 -0.065854 0.000838 -0.002685 -0.003744 -0.012440 -0.012397 -0.010466 0.006127 0.010368 0.012251 0.008662 0.006770 -0.002480 -0.003065 -0.002443 -0.001725 0.001461 0.009308 -0.000002 0.000001 -0.000003 0.000000 0.000002 -0.000001 0.000001 -0.000001 0.000001 -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 -0.000002 -0.000002 0.000000 -0.000002 0.000001 -0.000001 0.000000 -0.000000 -0.000000 0.000001 0.000001 0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 PT21710.800S 2020-01-23T15:57:35.000 -10.21227 -10.21097 -10.20721 -10.20656 -10.20326 -10.20230 -10.19425 -10.19093 -10.18901 -10.18845 -10.18791 -10.18775 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0.69510 0.70189 0.70873 0.71492 0.72411 0.72802 0.73004 0.73898 0.74573 0.74693 0.75473 0.75497 0.75611 0.76274 0.76686 0.77880 0.78733 0.79048 0.79291 0.80227 0.80663 0.81162 0.81891 0.84082 0.85142 0.85463 0.85988 0.86152 0.86751 0.88167 0.88972 0.89204 0.90071 0.91705 0.91735 0.92598 0.93205 0.93838 0.94295 0.94934 0.95379 0.96345 0.96942 0.98001 0.99993 1.00423 1.01109 1.01945 1.02561 1.03646 1.04188 1.04616 1.07561 1.08860 1.09714 1.09899 1.11272 1.12701 1.13602 1.13989 1.15374 1.16195 1.18657 1.19117 1.20759 1.22169 1.24080 1.25251 1.25376 1.27145 1.27988 1.28992 1.29402 1.29744 1.30642 1.32032 1.33140 1.33324 1.33605 1.34141 1.36952 1.38196 1.38857 1.39282 1.39444 1.39822 1.40733 1.42544 1.42931 1.43316 1.45057 1.45059 1.46198 1.47251 1.48091 1.49379 1.49752 1.49968 1.50318 1.51023 1.51538 1.51920 1.53150 1.54113 1.54780 1.57719 1.57801 1.58637 1.60191 1.61483 1.62245 1.63787 1.65790 1.66011 1.67483 1.68264 1.68637 1.69369 1.71563 1.72280 1.73303 1.73888 1.74132 1.76131 1.76935 1.78386 1.80988 1.81502 1.82251 1.83100 1.86854 1.87747 1.90276 1.91870 1.93588 1.94520 1.97680 1.98133 1.98203 1.99046 1.99478 1.99906 2.01047 2.01515 2.01862 2.02457 2.03553 2.05660 2.06056 2.06713 2.09705 2.09747 2.11212 2.11444 2.13241 2.14996 2.18350 2.20230 2.22259 2.23935 2.27005 2.28116 2.29496 2.31950 2.32467 2.33882 2.34747 2.35588 2.36856 2.38450 2.38940 2.40664 2.41234 2.44800 2.45156 2.49599 2.51457 2.54863 2.56172 2.57386 2.59343 2.59737 2.59812 2.60932 2.62181 2.63244 2.65277 2.65436 2.66137 2.68150 2.70274 2.70532 2.72299 2.72972 2.74998 2.75988 2.76578 2.77429 2.77617 2.78900 2.79679 2.80632 2.80902 2.82167 2.82748 2.83513 2.84613 2.85313 2.86438 2.86923 2.88150 2.89435 2.89626 2.91632 2.91935 2.92803 2.94549 2.95932 2.96946 2.98139 2.98258 2.98531 2.98706 2.99280 3.00111 3.00998 3.03643 3.03704 3.04167 3.05328 3.05418 3.06959 3.08039 3.08135 3.08894 3.10228 3.10736 3.11658 3.11886 3.13404 3.14157 3.14619 3.17342 3.19005 3.19326 3.20902 3.21697 3.23240 3.25115 3.26096 3.29296 3.30072 3.30216 3.31845 3.33175 3.33982 3.34241 3.35499 3.37451 3.37864 3.39232 3.39370 3.39602 3.41597 3.42516 3.44348 3.44856 3.44864 3.48317 3.49137 3.53130 3.53391 3.56506 3.56514 3.57743 3.57888 3.59348 3.63682 3.65945 3.66384 3.68158 3.70281 3.72299 3.72624 3.73042 3.74616 3.77354 3.78834 3.79882 3.80252 3.81341 3.81891 3.82152 3.83251 3.84801 3.87596 3.89089 3.89387 3.89389 3.93135 3.93573 3.94986 3.96312 3.99181 3.99716 4.01664 4.02411 4.05849 4.07207 4.08681 4.17034 4.17559 4.18277 4.20021 4.20920 4.25119 4.30078 4.30420 4.31928 4.32241 4.33547 4.33604 4.34324 4.34440 4.35511 4.40422 4.41363 4.42301 4.43690 4.43863 4.45516 4.45962 4.47959 4.50654 4.50812 4.54902 4.55780 4.56551 4.57392 4.59316 4.62589 4.62661 4.62826 4.67354 4.69355 4.70875 4.72623 4.74645 4.76981 4.78239 4.78328 4.83852 4.84624 4.89155 4.90082 4.92009 4.96809 4.99469 4.99742 5.01908 5.06934 5.08959 5.14511 5.20773 5.21560 5.32479 5.38893 5.48703 5.62054 5.64132 5.68660 5.76173 5.79954 5.82209 5.84213 5.94336 5.99066 6.02916 6.33979 6.35124 6.40133 6.44008 6.72740 7.08710 7.11443 7.13001 7.14995 7.17345 7.18558 7.21475 7.22259 7.23053 7.24383 7.25373 7.25479 7.27931 7.29076 7.30655 7.31717 7.34566 7.36429 7.36828 7.37119 7.39421 7.39940 7.43798 7.47776 7.49125 7.49284 7.49806 7.50240 7.51475 7.51749 7.54880 7.56836 7.60274 7.62848 7.63645 7.63956 7.65747 7.67401 7.71223 7.77994 7.78452 7.83581 7.84750 7.85968 7.86808 7.87707 7.89682 7.94456 7.98018 8.00808 8.03412 8.05128 8.07602 8.11518 8.14113 8.15563 8.17777 8.24773 8.26283 8.26717 8.36829 8.38570 8.38843 8.38892 8.40773 8.40780 8.41237 8.41717 8.41887 8.42629 8.43982 8.44972 8.46206 8.51273 8.52545 8.54835 8.56126 8.63268 8.68395 8.71354 8.72730 8.74388 8.86710 9.20732 9.34560 9.42454 9.43693 9.49983 9.63016 9.65885 9.68578 9.69720 9.76082 9.81818 24.51175 24.97023 25.09697 25.18050 25.27876 25.45137 25.52285 25.58923 25.65742 25.83025 25.88286 25.90106 26.02931 26.07593 3-A. 0.0 0.0 1.0 -0.6414 0.7672 0.0 0.7672 0.6414 -0.0 -0.1605 0.012 0.1484 -21.531 1.616 19.915 -7.683 0.577 7.106 -7.182 0.539 6.643 1 C 13 0.9997 -0.023 -0.0 0.0 0.0 1.0 0.023 0.9997 -0.0 -0.561 -0.416 0.977 -75.277 -55.825 131.102 -26.861 -19.92 46.78 -25.11 -18.621 43.731 2 C 13 0.0 0.0 1.0 0.0266 0.9996 -0.0 0.9996 -0.0266 -0.0 -0.1774 0.0573 0.1201 -23.8 7.686 16.113 -8.492 2.743 5.75 -7.939 2.564 5.375 3 C 13 1.0 -0.0067 -0.0 0.0 -0.0 1.0 0.0067 1.0 0.0 -0.5705 -0.399 0.9695 -76.562 -53.538 130.1 -27.319 -19.104 46.423 -25.538 -17.858 43.397 4 C 13 -0.0 0.0 1.0 0.6324 0.7746 -0.0 0.7746 -0.6324 0.0 -0.1162 -0.0091 0.1253 -15.592 -1.223 16.816 -5.564 -0.437 6.0 -5.201 -0.408 5.609 5 C 13 -0.0166 0.9999 -0.0 0.9999 0.0166 1.0E-4 -1.0E-4 0.0 1.0 -0.036 0.0146 0.0214 -4.833 1.96 2.874 -1.725 0.699 1.025 -1.612 0.654 0.959 6 C 13 -0.0 0.0 1.0 0.2512 0.9679 -0.0 0.9679 -0.2512 0.0 -0.0449 0.0169 0.028 -6.028 2.273 3.755 -2.151 0.811 1.34 -2.011 0.758 1.252 7 C 13 0.4584 0.8888 0.0 0.8888 -0.4584 0.0 -0.0 0.0 1.0 -0.0183 -0.0091 0.0274 -2.455 -1.221 3.676 -0.876 -0.436 1.312 -0.819 -0.407 1.226 8 C 13 -0.0 -0.0 1.0 0.6123 0.7906 0.0 0.7906 -0.6123 0.0 -0.0418 0.008 0.0337 -5.603 1.077 4.526 -1.999 0.384 1.615 -1.869 0.359 1.51 9 C 13 0.9939 0.1104 0.0 -0.0 0.0 1.0 -0.1104 0.9939 -0.0 -0.0523 -0.0083 0.0607 -7.023 -1.118 8.141 -2.506 -0.399 2.905 -2.343 -0.373 2.716 10 C 13 -0.0 -0.0 1.0 0.8099 0.5866 0.0 -0.5866 0.8099 0.0 -0.1083 0.0431 0.0651 -14.527 5.785 8.742 -5.184 2.064 3.119 -4.846 1.93 2.916 11 C 13 0.9996 -0.0277 -0.0 0.0 -0.0 1.0 0.0277 0.9996 0.0 -0.0909 -0.0398 0.1307 -12.192 -5.343 17.535 -4.35 -1.907 6.257 -4.067 -1.782 5.849 12 C 13 0.0 -0.0 1.0 0.795 -0.6065 -0.0 0.6065 0.795 0.0 -0.0908 0.0346 0.0561 -12.182 4.648 7.533 -4.347 1.659 2.688 -4.063 1.551 2.513 13 C 13 0.9941 -0.1084 -0.0 0.0 -0.0 1.0 0.1084 0.9941 0.0 -0.0616 0.0096 0.0521 -8.271 1.283 6.988 -2.951 0.458 2.494 -2.759 0.428 2.331 14 C 13 0.0 -0.0 1.0 -0.2267 0.974 0.0 0.974 0.2267 -0.0 -0.0145 -0.0123 0.0269 -7.762 -6.585 14.346 -2.769 -2.35 5.119 -2.589 -2.196 4.785 15 H 1 0.0 0.0 1.0 -0.341 0.9401 -0.0 0.9401 0.341 -0.0 -0.0095 -0.0058 0.0153 -5.079 -3.094 8.173 -1.812 -1.104 2.916 -1.694 -1.032 2.726 16 H 1 0.0 0.0 1.0 0.4806 0.8769 -0.0 0.8769 -0.4806 0.0 -0.0025 -0.0017 0.0042 -1.333 -0.903 2.237 -0.476 -0.322 0.798 -0.445 -0.301 0.746 17 H 1 0.4758 0.8795 0.0 -0.0 0.0 1.0 0.8795 -0.4758 0.0 -0.0032 -0.001 0.0041 -1.694 -0.52 2.213 -0.604 -0.185 0.79 -0.565 -0.173 0.738 18 H 1 -0.0 -0.0 1.0 0.662 0.7495 0.0 0.7495 -0.662 0.0 -0.0028 -0.0011 0.0039 -1.502 -0.562 2.065 -0.536 -0.201 0.737 -0.501 -0.188 0.689 19 H 1 0.0 0.0 1.0 0.5431 0.8397 -0.0 0.8397 -0.5431 0.0 -0.005 6.0E-4 0.0044 -2.67 0.326 2.344 -0.953 0.116 0.837 -0.891 0.109 0.782 20 H 1 0.0 -0.0 1.0 0.7621 -0.6475 -0.0 0.6475 0.7621 -0.0 -0.0051 0.0011 0.004 -2.721 0.57 2.15 -0.971 0.204 0.767 -0.907 0.19 0.717 21 H 1 -0.3292 1.5600 0.0000 1.5943 -67.2765 -76.0321 -86.8191 2.1572 0.0001 0.0000 9.4327 0.6771 -10.1099 2.1572 0.0001 0.0000 3.9771 19.3193 0.0000 -8.2568 3.0390 -0.0005 -0.6598 0.8847 0.0002 0.0003 -2799.8324 -698.4346 -103.6427 6.1581 0.0022 27.8545 0.0002 0.0001 0.0000 -610.2736 -613.6922 -152.6303 -0.0004 0.0001 1.3305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 ZGHIDA 2020-01-23T00:00:00.000 0 anthracene-H2+.a.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-538.3211347 S2=2.039962 S2-1=0. S2A=2.000623 RMSD=5.780e-09 Dipole=-0.4297718,0.4568885,-0.0027455 Quadrupole=3.8278248,3.688467,-7.5162918,3.6278942,0.0300018,-0.0176388 PG=C01 [X(C14H8)] 0 1.7160227039 1.7175462834 -0.0020988453 0 1.001540967 0.5691727895 -0.0014781057 0 -0.4035907575 0.4658732221 -0.0061265351 0 -1.1527556723 -0.6939117679 -0.0055933378 0 -2.5322497723 -0.7894366887 -0.0101833827 0 -3.2654282383 -2.0164587111 -0.0094220261 0 -4.6351501052 -2.0074540667 -0.0142696891 0 -5.3521041822 -0.7753264949 -0.0201383224 0 -4.6858857296 0.4220088639 -0.0210365708 0 -3.2576359921 0.4721246292 -0.0161517581 0 -2.5457310845 1.681342155 -0.0169320505 0 -1.1459607911 1.7284146532 -0.0121504613 0 -0.3958225136 2.946856243 -0.0128292658 0 0.9752604293 2.9482330632 -0.0080332601 0 2.8019195226 1.7322680725 0.0016724768 0 -2.7111832175 -2.9495144072 -0.0049260557 0 -5.1851054783 -2.9436940149 -0.0136645183 0 -6.4379326961 -0.7920689425 -0.0239239412 0 -5.2357318837 1.3596611222 -0.0255063062 0 -3.1017111564 2.6159203359 -0.0214103047 0 -0.9423642619 3.8861533177 -0.0172795306 0 1.51962961 3.8886420829 -0.0086762095