Gaussian 16 GINC-BELVIS17 ZGHIDA anthracene-H.b.q1.m1 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 46 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C12H7N2)] C1[X(C12H7N2)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-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;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-H.b.q1.m1.gjf-169207/Gau-12160.inp" -scrdir="/temporal/zghida/anthracene-H.b.q1.m1.gjf-169207/" chk=anthracene-H.b.q1.m1.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-H.b.q1.m1 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 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 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 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 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 20 21 12 3 13 13 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 120.4489 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 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 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 2 2 1 1 13 13 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 18 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 12 3 13 11 19 10 20 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 19 -0.1018 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 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 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -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 245 A 245 A 441 245 754.5092151694 21 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00707 0.01471 0.01684 0.01692 0.01711 0.01718 0.01807 0.01868 0.01925 0.01970 0.01986 0.02125 0.02152 0.02210 0.02226 0.02347 0.02499 0.03211 0.11537 0.13270 0.14895 0.15798 0.15996 0.16000 0.16013 0.16153 0.19789 0.21980 0.22843 0.23604 0.24527 0.24887 0.25215 0.27901 0.32237 0.33630 0.33632 0.33640 0.33672 0.33683 0.33715 0.34474 0.36033 0.37715 0.38669 0.39710 0.40711 0.41444 0.42053 0.43112 0.44424 0.45459 0.48785 0.49930 0.50788 0.51629 0.59476 -3.17004501e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.47669 2.56496 2.80752 2.04923 2.73680 2.47892 2.67742 2.75356 2.55272 2.60060 2.04872 2.69550 2.05075 2.59301 2.05018 2.69445 2.04887 2.53270 2.70514 2.53020 2.65406 2.05538 2.04707 2.49621 1.89202 2.26850 2.10650 2.03659 2.08394 2.15290 2.08655 2.09338 2.10305 2.08304 2.06791 2.13224 2.11865 2.08825 2.07629 2.11186 2.07762 2.09370 2.08713 2.13567 2.06039 2.07912 2.12197 2.08208 2.10452 2.09853 2.07954 2.15663 2.05205 2.05323 1.84604 2.23527 2.15303 2.04036 2.04847 -0.32983 2.61638 0.21589 3.03057 0.23291 -3.05323 -2.73481 0.26224 -0.14128 3.03765 -3.13207 0.04686 -3.00328 -0.01637 -0.00420 3.13653 3.11596 -0.02650 0.00787 -3.13053 -3.11217 0.03262 -3.14126 -0.02131 -0.00166 3.13642 3.14084 -0.00427 0.00397 -3.13972 -3.13414 0.00536 -0.00013 -3.13850 -3.13960 0.00521 -0.00566 3.13281 3.13285 -0.01186 -0.00263 -3.14102 0.02417 -2.89169 3.12882 0.21296 -0.03416 -3.13895 -0.01671 -2.85081 2.89901 0.06491 0.00004 -0.00002 -0.00007 0.00001 -0.00005 0.00009 0.00004 0.00001 -0.00000 -0.00006 0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00000 0.00006 -0.00002 -0.00003 0.00004 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00003 -0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00006 0.00000 -0.00027 -0.00001 0.00008 0.00018 0.00001 0.00027 -0.00008 -0.00004 0.00003 -0.00006 0.00003 0.00000 0.00003 -0.00008 0.00003 0.00002 -0.00002 -0.00005 -0.00005 0.00006 -0.00003 0.00042 -0.00023 -0.00010 0.00037 0.00016 0.00000 -0.00013 -0.00005 0.00008 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00005 0.00004 -0.00008 -0.00000 -0.00007 0.00008 -0.00003 -0.00008 0.00011 -0.00016 0.00005 0.00011 0.00025 -0.00005 -0.00016 -0.00042 0.00016 0.00034 0.00010 0.00008 -0.00012 0.00018 0.00058 0.00090 -0.00043 -0.00017 -0.00064 -0.00039 0.00034 0.00029 0.00006 0.00002 -0.00030 -0.00001 -0.00006 -0.00002 -0.00000 0.00003 0.00007 0.00015 0.00002 0.00009 -0.00010 -0.00004 0.00002 0.00004 -0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00005 -0.00000 -0.00006 -0.00005 -0.00012 0.00001 -0.00007 -0.00008 -0.00000 0.00016 -0.00005 0.00021 -0.00001 0.00003 -0.00001 -0.00050 -0.00077 -0.00027 -0.00054 0.00004 -0.00007 -0.00011 0.00002 -0.00019 0.00007 0.00012 -0.00008 -0.00003 -0.00008 -0.00000 0.00013 -0.00001 -0.00005 -0.00000 0.00000 0.00000 0.00001 0.00009 0.00006 0.00009 0.00001 0.00001 0.00008 0.00007 -0.00018 0.00014 -0.00004 0.00000 0.00004 -0.00006 -0.00011 0.00017 0.00006 -0.00006 -0.00000 -0.00004 0.00009 -0.00004 -0.00002 -0.00004 0.00006 0.00003 -0.00003 -0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00012 -0.00011 0.00010 -0.00003 -0.00009 -0.00019 0.00020 -0.00003 -0.00018 -0.00013 -0.00003 0.00013 0.00001 -0.00009 0.00002 0.00004 -0.00008 -0.00006 -0.00004 -0.00001 -0.00006 -0.00003 -0.00007 -0.00005 0.00022 0.00012 0.00001 -0.00009 -0.00014 -0.00036 0.00007 -0.00014 0.00035 0.00013 -0.00016 -0.00013 -0.00005 -0.00003 0.00001 0.00004 -0.00002 0.00001 0.00008 0.00002 0.00004 -0.00001 -0.00001 0.00020 0.00005 0.00025 0.00005 -0.00016 0.00005 0.00011 0.00003 0.00009 0.00003 0.00005 -0.00002 0.00002 -0.00008 -0.00004 0.00010 -0.00007 -0.00038 0.00001 -0.00010 0.00024 0.00012 0.00018 -0.00011 -0.00013 0.00003 0.00007 0.00002 -0.00005 0.00003 -0.00007 0.00003 0.00003 0.00008 0.00001 0.00005 0.00007 -0.00002 0.00050 -0.00016 -0.00029 0.00051 0.00012 0.00000 -0.00008 -0.00011 -0.00004 0.00014 0.00007 -0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00010 0.00007 0.00001 -0.00010 0.00009 -0.00018 0.00018 0.00000 0.00036 -0.00008 -0.00025 -0.00061 0.00037 0.00030 -0.00007 -0.00005 -0.00015 0.00030 0.00060 0.00082 -0.00041 -0.00014 -0.00073 -0.00045 0.00029 0.00028 -0.00000 -0.00002 -0.00037 -0.00006 0.00016 0.00010 0.00001 -0.00005 -0.00007 -0.00020 0.00009 -0.00005 0.00025 0.00009 -0.00014 -0.00010 -0.00007 -0.00003 0.00001 0.00005 -0.00003 0.00001 0.00008 -0.00003 0.00004 -0.00007 -0.00005 0.00008 0.00005 0.00018 -0.00003 -0.00016 0.00021 0.00007 0.00023 0.00009 0.00006 0.00005 -0.00052 -0.00075 -0.00035 -0.00058 2.47679 2.56489 2.80714 2.04924 2.73670 2.47917 2.67754 2.75374 2.55262 2.60048 2.04875 2.69557 2.05077 2.59297 2.05021 2.69437 2.04889 2.53273 2.70521 2.53021 2.65410 2.05545 2.04705 2.49671 1.89187 2.26821 2.10700 2.03671 2.08394 2.15282 2.08645 2.09334 2.10319 2.08311 2.06786 2.13222 2.11862 2.08828 2.07628 2.11188 2.07762 2.09369 2.08716 2.13556 2.06046 2.07913 2.12188 2.08218 2.10434 2.09871 2.07954 2.15698 2.05197 2.05299 1.84543 2.23564 2.15333 2.04029 2.04841 -0.32999 2.61669 0.21649 3.03138 0.23249 -3.05337 -2.73553 0.26179 -0.14099 3.03793 -3.13208 0.04684 -3.00365 -0.01643 -0.00403 3.13662 3.11597 -0.02655 0.00780 -3.13073 -3.11208 0.03257 -3.14102 -0.02122 -0.00180 3.13633 3.14076 -0.00430 0.00398 -3.13967 -3.13416 0.00537 -0.00004 -3.13853 -3.13956 0.00514 -0.00571 3.13289 3.13290 -0.01168 -0.00266 -3.14119 0.02438 -2.89162 3.12905 0.21305 -0.03411 -3.13890 -0.01723 -2.85156 2.89865 0.06432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000023 0.001466 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.575864e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3106 1.3573 1.4857 1.0844 1.4483 1.3118 1.4168 1.4571 1.3508 1.3762 1.0841 1.4264 1.0852 1.3722 1.0849 1.4258 1.0842 1.3402 1.4315 1.3389 1.4045 1.0877 1.0833 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 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 20 21 12 3 13 13 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 143.0225 108.405 129.9754 120.6934 116.6881 119.4009 123.3524 119.5507 119.9418 120.4961 119.3491 118.4826 122.1683 121.3894 119.6476 118.9626 121.0006 119.0388 119.9604 119.5836 122.3647 118.0514 119.125 121.5802 119.2945 120.5801 120.2371 119.1487 123.5656 117.5739 117.6417 105.7703 128.0715 123.3595 116.9042 117.3686 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 12 2 2 1 1 13 13 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 3 13 11 19 10 20 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 -18.8981 149.9078 12.3696 173.6388 13.3445 -174.9372 -156.6929 15.0254 -8.0949 174.0446 -179.4547 2.6848 -172.0753 -0.9381 -0.2405 179.7097 178.5316 -1.5182 0.451 -179.366 -178.3141 1.8689 -179.9812 -1.2209 -0.0951 179.7038 179.9566 -0.2445 0.2274 -179.8929 -179.5728 0.3069 -0.0072 -179.8229 -179.8858 0.2985 -0.3244 179.4969 179.4992 -0.6795 -0.1508 -179.9675 1.3847 -165.6816 179.2683 12.202 -1.9575 -179.8485 -0.9574 -163.3393 166.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; 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2.1746702 0.4931940 0.4023218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 7 -0.085291935 -0.002571924 0.020151327 0.056537012 -0.015821336 -0.006498607 -0.060092657 -0.043487210 0.012112025 0.046901493 0.001458233 -0.006434902 0.031849052 -0.011582898 0.000938401 -0.020738083 -0.001540000 0.001856066 -0.011265831 -0.016499772 -0.000201170 0.003132995 0.031797110 -0.000546561 0.032475026 0.042712490 -0.000678862 -0.041749644 -0.002880571 0.002008115 -0.033385601 -0.010175109 -0.013027348 0.065726841 0.018473346 -0.018604924 -0.007288386 0.003005803 -0.010842581 -0.004409508 0.009003223 -0.001587135 0.007019117 0.007629439 -0.000288586 0.010086808 0.002473444 -0.000473118 0.005975161 -0.008136304 0.001519386 0.007729970 -0.006605334 0.007504982 -0.007851152 -0.004930056 0.005942495 -0.001922336 0.029466196 0.009696021 0.006561660 -0.021788770 -0.002545022 0.085291935 0.023730693 10 -570.638534544 PT7696.200S 2020-01-27T17:08:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N 0.120147 -0.079643 0.293196 0.283635 -0.060080 -0.069777 -0.071099 -0.058869 0.280839 0.274913 -0.041701 -0.096574 0.211230 0.167616 0.166149 0.165773 0.168241 0.198863 0.191649 -0.522497 -0.522010 1.00000 -14.51502 -14.51384 -10.47184 -10.43294 -10.41814 -10.41739 -10.41732 -10.41501 -10.39835 -10.39435 -10.34950 -10.34538 -10.34286 -10.34210 -1.15410 -1.08470 -1.07122 -0.99894 -0.96479 -0.92680 -0.90043 -0.85097 -0.81054 -0.79799 -0.75485 -0.73241 -0.71009 -0.68495 -0.66853 -0.64812 -0.62678 -0.61572 -0.60878 -0.58964 -0.58619 -0.57731 -0.55583 -0.51787 -0.51390 -0.50828 -0.49352 -0.47164 -0.44854 -0.41760 -0.41090 -0.38582 -0.31942 -0.26173 -0.19476 -0.18547 -0.13442 -0.11740 -0.05052 -0.04072 -0.02465 -0.01123 0.01368 0.02153 0.03982 0.04289 0.05235 0.05734 0.06550 0.07440 0.10098 0.13417 0.14832 0.16110 0.17940 0.19067 0.20729 0.21787 0.25821 0.28419 0.29924 0.31284 0.32651 0.34766 0.35294 0.36205 0.38812 0.39065 0.39716 0.40060 0.40701 0.42237 0.43209 0.43622 0.44623 0.45033 0.45308 0.46847 0.47333 0.47940 0.48114 0.48451 0.49111 0.51873 0.52774 0.55571 0.57923 0.58661 0.61809 0.64205 0.64870 0.65522 0.66371 0.67766 0.68590 0.68950 0.69573 0.70255 0.71229 0.73728 0.75196 0.76199 0.77578 0.78818 0.81911 0.83073 0.84805 0.85196 0.89230 0.90640 0.94736 0.96156 0.97779 0.98529 1.02433 1.04911 1.07292 1.08156 1.10760 1.11275 1.12868 1.18661 1.20320 1.21534 1.21994 1.23341 1.24856 1.25581 1.26204 1.29277 1.31317 1.33653 1.34099 1.38175 1.47266 1.50590 1.52512 1.56027 1.57711 1.59113 1.60645 1.61677 1.62670 1.64695 1.66144 1.70011 1.70333 1.73464 1.74699 1.75774 1.76457 1.77704 1.78402 1.80710 1.83807 1.84659 1.85682 1.87885 1.89653 1.92276 1.96066 1.98115 2.01396 2.02288 2.03605 2.04979 2.07684 2.09680 2.12901 2.16300 2.17414 2.18084 2.20255 2.21921 2.23796 2.24827 2.25097 2.26445 2.29177 2.31425 2.32057 2.32311 2.33949 2.38571 2.40367 2.40559 2.42929 2.45322 2.45700 2.46585 2.47792 2.51278 2.53313 2.54673 2.55813 2.56687 2.61061 2.62214 2.64438 2.66442 2.70878 2.75064 2.81955 2.84497 2.91777 2.97481 3.00272 3.06988 3.10541 3.12038 3.14490 3.19587 3.31633 3.34219 3.36184 3.44715 3.70282 3.85477 3.89179 3.94661 3.98713 3.98949 4.02006 4.08704 4.22607 4.27083 4.29939 4.30401 4.52794 4.54351 4.70161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N 0.181512 -0.065630 0.252559 0.279311 -0.080068 -0.071996 -0.075367 -0.075909 0.283499 0.309394 -0.092462 -0.071179 0.234550 0.152822 0.153632 0.152009 0.153648 0.209096 0.213733 -0.516966 -0.526188 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5161 0.2566 -0.1251 4.5251 -13.7321 -62.3792 -78.4498 0.1042 -0.1559 -2.0502 37.7882 -10.8589 -26.9294 0.1042 -0.1559 -2.0502 -50.1243 2.9997 -0.1293 -12.3933 -8.0896 2.1107 -1.6292 0.3099 -2.3582 6.0579 -1722.2984 -590.4170 -78.7287 52.3351 -16.4855 -9.8457 -13.3234 0.2280 -1.6016 -408.8909 -500.4029 -131.5212 -17.9820 4.5839 0.0459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -570.6385345 6.697E-9 5.04E-5 18.0648817,2.0415886,-20.1064704,16.1653483,-0.5435639,1.0047863 C01 [X(C12H7N2)] 1.5656757 0.8460908 -0.0477387 -0.000083468 0.000039576 -0.000017329 -0.000093250 -0.000086797 0.000011792 0.000111934 0.000181010 -0.000018161 0.000067892 0.000058495 -0.000003408 -0.000097427 -0.000004681 0.000007597 0.000085459 -0.000043834 0.000000413 0.000001738 0.000072577 -0.000002603 0.000013864 -0.000046575 0.000008146 -0.000061410 -0.000015480 -0.000001905 -0.000005021 -0.000101874 0.000004661 0.000015827 -0.000074671 0.000001337 0.000104341 0.000061872 0.000022762 0.000033445 0.000012574 0.000006871 0.000007234 -0.000008219 0.000002629 -0.000012151 -0.000004761 -0.000002250 -0.000011411 -0.000005075 0.000000918 -0.000012440 0.000005590 -0.000003935 -0.000004908 0.000019985 0.000013174 -0.000004938 0.000006793 -0.000017027 -0.000039418 -0.000111020 -0.000009346 -0.000015890 0.000044516 -0.000004336 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3643,1.6797,.0579;.979,.431,-.0412;-.502,.3869,.0684;-2.4604,-.7586,.0313;-3.184,-1.9764,.0579;-4.5594,-1.9448,.0207;-5.2727,-.7112,-.0421;-4.6079,.4888,-.0723;-3.1825,.505,-.0402;-1.2007,1.65,-.0487;-.4747,2.8832,-.0861;.927,2.9607,-.0429;1.5386,-.4493,-.3377;-2.6292,-2.9066,.1064;-5.1183,-2.8749,.036;-6.3571,-.7306,-.0681;-5.1277,1.4393,-.1172;-1.0358,3.8026,.0651;1.4663,3.8709,.1894;-1.1113,-.7744,.0973;-2.5389,1.6799,-.0802; Gaussian 16 GINC-BELVIS17 ZGHIDA anthracene-H.b.q1.m1 EM64L-G16RevB.01 57 C1[X(C12H7N2)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3643,1.6797,.0579;.979,.431,-.0412;-.502,.3869,.0684;-2.4604,-.7586,.0313;-3.184,-1.9764,.0579;-4.5594,-1.9448,.0207;-5.2727,-.7112,-.0421;-4.6079,.4888,-.0723;-3.1825,.505,-.0402;-1.2007,1.65,-.0487;-.4747,2.8832,-.0861;.927,2.9607,-.0429;1.5386,-.4493,-.3377;-2.6292,-2.9066,.1064;-5.1183,-2.8748,.036;-6.3571,-.7306,-.0681;-5.1277,1.4393,-.1172;-1.0358,3.8026,.0651;1.4663,3.8709,.1894;-1.1113,-.7744,.0973;-2.5389,1.6799,-.0802; anthracene-H.b.q1.m1 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3106 1.3573 1.4857 1.0844 1.4483 1.3118 1.4168 1.4571 1.3508 1.3762 1.0841 1.4264 1.0852 1.3722 1.0849 1.4258 1.0842 1.3402 1.4315 1.3389 1.4045 1.0877 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 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 20 21 12 3 13 13 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 143.0225 108.405 129.9754 120.6934 116.6881 119.4009 123.3524 119.5507 119.9418 120.4961 119.3491 118.4826 122.1683 121.3894 119.6476 118.9626 121.0006 119.0388 119.9604 119.5836 122.3647 118.0514 119.125 121.5802 119.2945 120.5801 120.2371 119.1487 123.5656 117.5739 117.6417 105.7703 128.0715 123.3595 116.9042 117.3686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 2 2 1 1 13 13 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 18 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 12 3 13 11 19 10 20 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 19 -18.8981 149.9078 12.3696 173.6388 13.3445 -174.9372 -156.6929 15.0254 -8.0949 174.0446 -179.4547 2.6848 -172.0753 -0.9381 -0.2405 179.7097 178.5316 -1.5182 0.451 -179.366 -178.3141 1.8689 -179.9812 -1.2209 -0.0951 179.7038 179.9566 -0.2445 0.2274 -179.8929 -179.5728 0.3069 -0.0072 -179.8229 -179.8858 0.2985 -0.3244 179.4969 179.4992 -0.6795 -0.1508 -179.9675 1.3847 -165.6816 179.2683 12.202 -1.9575 -179.8485 -0.9574 -163.3393 166.1008 3.7189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00664 0.01216 0.01387 0.01604 0.01623 0.01746 0.01957 0.02076 0.02213 0.02303 0.02488 0.02530 0.02582 0.02630 0.02702 0.02881 0.03185 0.03264 0.07168 0.09290 0.10770 0.10856 0.10951 0.11332 0.12167 0.12544 0.13480 0.16998 0.18626 0.18925 0.19057 0.19949 0.20315 0.22131 0.22423 0.24023 0.28381 0.31001 0.34427 0.35329 0.36066 0.36450 0.36569 0.36780 0.36824 0.36912 0.36961 0.39090 0.41375 0.43440 0.46595 0.48944 0.49633 0.51192 0.52936 0.58780 0.60362 Angle between quadratic step and forces= 47.49 degrees. 1 2 0.00033644 0.00000015 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.47669 2.56496 2.80752 2.04923 2.73680 2.47892 2.67742 2.75356 2.55272 2.60060 2.04872 2.69550 2.05075 2.59301 2.05018 2.69445 2.04887 2.53270 2.70514 2.53020 2.65406 2.05538 2.04707 2.49621 1.89202 2.26850 2.10650 2.03659 2.08394 2.15290 2.08655 2.09338 2.10305 2.08304 2.06791 2.13224 2.11865 2.08825 2.07629 2.11186 2.07762 2.09370 2.08713 2.13567 2.06039 2.07912 2.12197 2.08208 2.10452 2.09853 2.07954 2.15663 2.05205 2.05323 1.84604 2.23527 2.15303 2.04036 2.04847 -0.32983 2.61638 0.21589 3.03057 0.23291 -3.05323 -2.73481 0.26224 -0.14128 3.03765 -3.13207 0.04686 -3.00328 -0.01637 -0.00420 3.13653 3.11596 -0.02650 0.00787 -3.13053 -3.11217 0.03262 -3.14126 -0.02131 -0.00166 3.13642 3.14084 -0.00427 0.00397 -3.13972 -3.13414 0.00536 -0.00013 -3.13850 -3.13960 0.00521 -0.00566 3.13281 3.13285 -0.01186 -0.00263 -3.14102 0.02417 -2.89169 3.12882 0.21296 -0.03416 -3.13895 -0.01671 -2.85081 2.89901 0.06491 0.00004 -0.00002 -0.00007 0.00001 -0.00005 0.00009 0.00004 0.00001 -0.00000 -0.00006 0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00000 0.00006 -0.00002 -0.00003 0.00004 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00003 -0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00017 -0.00017 -0.00062 0.00002 -0.00026 0.00043 0.00024 0.00012 -0.00015 -0.00023 0.00004 0.00020 0.00003 -0.00012 0.00003 -0.00002 0.00003 0.00003 0.00006 0.00011 0.00019 0.00009 -0.00003 0.00061 -0.00010 -0.00054 0.00070 0.00012 0.00002 -0.00009 -0.00015 -0.00014 0.00028 0.00012 -0.00014 0.00003 -0.00005 0.00013 -0.00008 0.00001 -0.00006 0.00006 0.00006 -0.00008 0.00003 0.00002 -0.00009 0.00007 -0.00016 0.00029 -0.00013 0.00042 -0.00008 -0.00034 -0.00080 0.00061 0.00019 -0.00022 -0.00018 0.00010 0.00055 0.00046 0.00045 -0.00064 -0.00027 -0.00088 -0.00051 0.00041 0.00040 0.00001 0.00000 -0.00047 -0.00005 0.00016 0.00014 0.00008 0.00006 -0.00013 -0.00022 -0.00004 -0.00013 0.00020 0.00011 -0.00009 -0.00006 -0.00007 -0.00005 -0.00001 0.00002 -0.00004 -0.00000 0.00004 -0.00006 0.00001 -0.00009 0.00002 0.00011 0.00012 0.00021 0.00008 -0.00002 0.00024 0.00025 0.00026 0.00027 -0.00001 -0.00003 -0.00055 -0.00066 -0.00053 -0.00064 0.00017 -0.00017 -0.00062 0.00002 -0.00026 0.00043 0.00024 0.00012 -0.00015 -0.00023 0.00004 0.00020 0.00003 -0.00012 0.00003 -0.00002 0.00003 0.00003 0.00006 0.00011 0.00019 0.00009 -0.00003 0.00061 -0.00010 -0.00054 0.00070 0.00012 0.00002 -0.00009 -0.00015 -0.00014 0.00028 0.00012 -0.00014 0.00003 -0.00005 0.00013 -0.00008 0.00001 -0.00006 0.00006 0.00006 -0.00008 0.00003 0.00002 -0.00009 0.00007 -0.00016 0.00029 -0.00013 0.00042 -0.00008 -0.00034 -0.00080 0.00061 0.00019 -0.00022 -0.00018 0.00010 0.00055 0.00046 0.00045 -0.00064 -0.00027 -0.00088 -0.00051 0.00041 0.00040 0.00001 0.00000 -0.00047 -0.00005 0.00016 0.00014 0.00008 0.00006 -0.00013 -0.00022 -0.00004 -0.00013 0.00020 0.00011 -0.00009 -0.00006 -0.00007 -0.00005 -0.00001 0.00002 -0.00004 -0.00000 0.00004 -0.00006 0.00001 -0.00009 0.00002 0.00011 0.00012 0.00021 0.00008 -0.00002 0.00024 0.00025 0.00026 0.00027 -0.00001 -0.00003 -0.00055 -0.00066 -0.00053 -0.00064 2.47686 2.56479 2.80690 2.04925 2.73654 2.47935 2.67766 2.75367 2.55257 2.60038 2.04876 2.69570 2.05078 2.59289 2.05021 2.69443 2.04890 2.53273 2.70520 2.53030 2.65425 2.05547 2.04704 2.49683 1.89192 2.26795 2.10720 2.03672 2.08395 2.15282 2.08641 2.09324 2.10334 2.08315 2.06777 2.13227 2.11859 2.08837 2.07621 2.11187 2.07756 2.09376 2.08718 2.13558 2.06041 2.07914 2.12189 2.08215 2.10436 2.09883 2.07940 2.15705 2.05197 2.05290 1.84524 2.23588 2.15322 2.04014 2.04829 -0.32973 2.61694 0.21635 3.03102 0.23227 -3.05350 -2.73569 0.26173 -0.14087 3.03805 -3.13206 0.04686 -3.00375 -0.01642 -0.00404 3.13666 3.11604 -0.02644 0.00775 -3.13074 -3.11221 0.03249 -3.14106 -0.02120 -0.00175 3.13636 3.14076 -0.00431 0.00396 -3.13970 -3.13417 0.00535 -0.00008 -3.13856 -3.13959 0.00512 -0.00564 3.13293 3.13298 -0.01165 -0.00256 -3.14104 0.02440 -2.89144 3.12908 0.21324 -0.03418 -3.13898 -0.01726 -2.85147 2.89847 0.06427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000023 0.001709 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.389165e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3106 1.3573 1.4857 1.0844 1.4483 1.3118 1.4168 1.4571 1.3508 1.3762 1.0841 1.4264 1.0852 1.3722 1.0849 1.4258 1.0842 1.3402 1.4315 1.3389 1.4045 1.0877 1.0833 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 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 20 21 12 3 13 13 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 143.0225 108.405 129.9754 120.6934 116.6881 119.4009 123.3524 119.5507 119.9418 120.4961 119.3491 118.4826 122.1683 121.3894 119.6476 118.9626 121.0006 119.0388 119.9604 119.5836 122.3647 118.0514 119.125 121.5802 119.2945 120.5801 120.2371 119.1487 123.5656 117.5739 117.6417 105.7703 128.0715 123.3595 116.9042 117.3686 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 12 2 2 1 1 13 13 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 3 13 11 19 10 20 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 -18.8981 149.9078 12.3696 173.6388 13.3445 -174.9372 -156.6929 15.0254 -8.0949 174.0446 -179.4547 2.6848 -172.0753 -0.9381 -0.2405 179.7097 178.5316 -1.5182 0.451 -179.366 -178.3141 1.8689 -179.9812 -1.2209 -0.0951 179.7038 179.9566 -0.2445 0.2274 -179.8929 -179.5728 0.3069 -0.0072 -179.8229 -179.8858 0.2985 -0.3244 179.4969 179.4992 -0.6795 -0.1508 -179.9675 1.3847 -165.6816 179.2683 12.202 -1.9575 -179.8485 -0.9574 -163.3393 166.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 245 A 245 A 245 441 245 46 46 767.4354603924 21 21 21 1.00e+00 60 F 0.000000 1.310607 0.000000 2.270348 1.485678 0.000000 4.535968 3.640087 2.269196 0.000000 5.835686 4.810050 3.574793 1.416830 0.000000 6.944676 6.026752 4.679918 2.410934 1.376181 0.000000 7.055221 6.355176 4.896713 2.813607 2.444038 1.426396 0.000000 6.091211 5.587336 4.109645 2.485686 2.849916 2.435896 1.372164 0.000000 4.697192 4.162220 2.685379 1.457119 2.483342 2.810806 2.418194 1.425839 0.000000 2.567415 2.497483 1.448252 2.719353 4.134759 4.920166 4.707036 3.599722 2.288859 0.000000 2.202507 2.851093 2.501207 4.149663 5.565725 6.324968 5.995157 4.776674 3.604227 1.431497 0.000000 1.357319 2.530267 2.945942 5.031228 6.425407 7.359860 7.205420 6.061835 4.787338 2.498974 1.404465 0.000000 2.172508 1.084405 2.242298 4.027874 4.979115 6.288838 6.822677 6.223338 4.825758 3.463303 3.901563 3.476958 0.000000 6.081505 4.917336 3.920919 2.155876 1.084136 2.158216 3.439458 3.933974 3.459225 4.777781 6.180634 6.862461 4.858547 0.000000 7.922714 6.936285 5.652522 3.397475 2.132853 1.085210 2.170584 3.403916 3.895662 5.985762 7.398185 8.402695 7.094853 2.490331 0.000000 8.089874 7.427569 5.962406 3.898040 3.411191 2.171166 1.084909 2.132312 3.406658 5.679459 6.903813 8.166030 7.905271 4.320008 2.478520 0.000000 6.498816 6.189866 4.747564 3.459355 3.933909 3.434244 2.156647 1.084214 2.159285 3.933223 4.871969 6.243310 6.932131 5.017867 4.316866 2.494479 0.000000 3.204248 3.929210 3.457147 4.778624 6.165389 6.741630 6.191637 4.874385 3.936214 2.161855 1.087660 2.138443 4.986826 6.895889 7.826605 6.991692 4.728816 0.000000 2.197528 3.481973 4.003418 6.072678 7.472302 8.376172 8.152525 6.957276 5.744092 3.478836 2.195268 1.083265 4.352918 7.919283 9.427994 9.080031 7.034773 2.506173 0.000000 3.486120 2.416925 1.311789 1.350843 2.396399 3.642089 4.164202 3.721694 2.438392 2.430472 3.717113 4.257365 2.704922 2.617292 4.524591 5.248599 4.591069 4.577730 5.313383 0.000000 3.905691 3.733274 2.417257 2.442313 3.715365 4.150970 3.632069 2.387334 1.340248 1.338923 2.389358 3.695169 4.607150 4.591134 5.235677 4.515432 2.600175 2.605050 4.573356 2.844855 0.000000 C12H7N2(1+) 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.4147,.6673,.049;-2.431,1.5239,-.0784;-1.1476,.7873,.0534;1.1207,.7321,.0158;2.3761,1.3887,.0202;3.5298,.6385,.0057;3.4887,-.7872,-.0116;2.2926,-1.4597,-.0191;1.0713,-.724,-.0093;-1.2166,-.6576,-.0176;-2.4822,-1.3263,-.0325;-3.7155,-.6549,-.0094;-2.445,2.5569,-.408;2.3926,2.4726,.0342;4.494,1.1365,.0042;4.4216,-1.3409,-.0209;2.2356,-2.5424,-.0295;-2.4875,-2.3981,.153;-4.6524,-1.1385,.2394;-.019,1.456,.0598;-.0936,-1.3866,-.027; 2.1746702 0.4931940 0.4023218 1 -570.638534544 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=462680073. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.39D-14 1.52D-09 XBig12= 1.26D+03 2.54D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.39D-14 1.52D-09 XBig12= 2.16D+02 2.07D+00. 63 vectors produced by pass 2 Test12= 1.39D-14 1.52D-09 XBig12= 2.49D+00 1.69D-01. 63 vectors produced by pass 3 Test12= 1.39D-14 1.52D-09 XBig12= 1.11D-02 1.52D-02. 63 vectors produced by pass 4 Test12= 1.39D-14 1.52D-09 XBig12= 2.22D-05 4.65D-04. 59 vectors produced by pass 5 Test12= 1.39D-14 1.52D-09 XBig12= 2.72D-08 1.35D-05. 19 vectors produced by pass 6 Test12= 1.39D-14 1.52D-09 XBig12= 3.47D-11 4.72D-07. 3 vectors produced by pass 7 Test12= 1.39D-14 1.52D-09 XBig12= 4.30D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 396 with 66 vectors. Isotropic polarizability for W= 0.000000 156.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3970.700S 2020-01-27T17:20:35.000 -14.51502 -14.51384 -10.47184 -10.43294 -10.41814 -10.41739 -10.41732 -10.41501 -10.39835 -10.39435 -10.34950 -10.34538 -10.34286 -10.34210 -1.15410 -1.08470 -1.07122 -0.99894 -0.96479 -0.92680 -0.90043 -0.85097 -0.81054 -0.79799 -0.75485 -0.73241 -0.71009 -0.68495 -0.66853 -0.64812 -0.62678 -0.61572 -0.60878 -0.58964 -0.58619 -0.57731 -0.55583 -0.51787 -0.51390 -0.50828 -0.49352 -0.47164 -0.44854 -0.41760 -0.41090 -0.38582 -0.31942 -0.26173 -0.19476 -0.18547 -0.13442 -0.11740 -0.05052 -0.04072 -0.02465 -0.01123 0.01368 0.02153 0.03982 0.04289 0.05235 0.05734 0.06550 0.07440 0.10098 0.13417 0.14832 0.16110 0.17940 0.19067 0.20729 0.21787 0.25821 0.28419 0.29924 0.31284 0.32651 0.34766 0.35294 0.36205 0.38812 0.39065 0.39716 0.40060 0.40701 0.42237 0.43209 0.43622 0.44623 0.45033 0.45308 0.46847 0.47333 0.47940 0.48114 0.48451 0.49111 0.51873 0.52774 0.55571 0.57923 0.58661 0.61809 0.64205 0.64870 0.65522 0.66371 0.67766 0.68590 0.68950 0.69573 0.70255 0.71229 0.73728 0.75196 0.76199 0.77578 0.78818 0.81911 0.83073 0.84805 0.85196 0.89230 0.90640 0.94736 0.96156 0.97779 0.98529 1.02433 1.04911 1.07292 1.08156 1.10760 1.11275 1.12868 1.18661 1.20320 1.21534 1.21994 1.23341 1.24856 1.25581 1.26204 1.29277 1.31317 1.33653 1.34099 1.38175 1.47266 1.50590 1.52512 1.56027 1.57711 1.59113 1.60645 1.61677 1.62670 1.64695 1.66144 1.70011 1.70333 1.73464 1.74699 1.75774 1.76457 1.77704 1.78402 1.80710 1.83807 1.84659 1.85682 1.87885 1.89653 1.92276 1.96066 1.98115 2.01396 2.02288 2.03605 2.04979 2.07684 2.09680 2.12901 2.16300 2.17414 2.18084 2.20255 2.21921 2.23796 2.24827 2.25097 2.26445 2.29177 2.31425 2.32057 2.32311 2.33949 2.38571 2.40367 2.40559 2.42929 2.45322 2.45700 2.46585 2.47792 2.51278 2.53313 2.54673 2.55813 2.56687 2.61061 2.62214 2.64438 2.66442 2.70878 2.75064 2.81955 2.84497 2.91777 2.97481 3.00272 3.06988 3.10541 3.12038 3.14490 3.19587 3.31633 3.34219 3.36184 3.44715 3.70282 3.85477 3.89179 3.94661 3.98713 3.98949 4.02006 4.08704 4.22607 4.27083 4.29939 4.30401 4.52794 4.54351 4.70161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N 0.181512 -0.065630 0.252558 0.279311 -0.080069 -0.071995 -0.075366 -0.075910 0.283499 0.309394 -0.092462 -0.071178 0.234550 0.152822 0.153632 0.152009 0.153648 0.209096 0.213733 -0.516966 -0.526188 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 20 21 C C C C C C C C C C C C N N 0.181512 0.168920 0.252558 0.279311 0.072753 0.081636 0.076642 0.077739 0.283499 0.309394 0.116634 0.142555 -0.516966 -0.526188 1.00000 290.210 -2.245 133.519 -1.412 -1.136 44.289 643.175 -13.391 282.723 -4.521 0.697 71.918 -1.7805 -0.6190 -0.0005 0.0005 0.0005 2.4024 96.5590 114.8408 236.9408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 96.5589 114.8408 236.9408 241.6538 289.6693 329.7924 381.6379 419.8019 445.2985 457.0152 490.7463 508.0969 544.4533 569.9581 597.1031 631.2554 673.3648 725.6807 751.2871 765.6208 785.5207 796.3956 809.5140 837.5333 901.0788 913.7381 932.5779 1002.2170 1026.6600 1031.9804 1043.7978 1070.8990 1134.4506 1159.0971 1181.3846 1185.7293 1259.0399 1282.5716 1307.6987 1341.4474 1373.0252 1387.3575 1411.1954 1439.3155 1511.2791 1516.3681 1537.4776 1566.3035 1658.1816 1769.7853 3196.3972 3210.3993 3219.7525 3230.7634 3233.6702 3235.6940 3242.3283 5.4093 4.1286 4.5671 4.9718 5.4587 4.4639 3.9147 5.5467 4.9479 4.8050 4.2910 3.4432 5.2206 4.3788 7.9613 5.5674 2.5238 4.8003 1.5057 2.8793 1.9716 2.5078 4.3254 4.4181 1.5790 6.0768 1.4375 1.3260 2.1549 1.3624 1.6407 2.6535 1.5922 1.5857 1.4072 1.2501 2.6624 3.6594 3.0960 3.9775 3.7189 3.1495 3.1033 5.0745 3.3545 4.2913 7.3985 5.7035 5.5094 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3643,1.6797,.0579;.979,.431,-.0412;-.502,.3869,.0684;-2.4604,-.7586,.0313;-3.184,-1.9764,.0579;-4.5594,-1.9448,.0207;-5.2727,-.7112,-.0421;-4.6079,.4888,-.0723;-3.1825,.505,-.0402;-1.2007,1.65,-.0487;-.4747,2.8832,-.0861;.927,2.9607,-.0429;1.5386,-.4493,-.3377;-2.6292,-2.9066,.1064;-5.1183,-2.8749,.036;-6.3571,-.7306,-.0681;-5.1277,1.4393,-.1172;-1.0358,3.8026,.0651;1.4663,3.8709,.1894;-1.1113,-.7744,.0973;-2.5389,1.6799,-.0802; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C12H7N2)] RB3LYP 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3643,1.6797,.0579;.979,.431,-.0412;-.502,.3869,.0684;-2.4604,-.7586,.0313;-3.184,-1.9764,.0579;-4.5594,-1.9448,.0207;-5.2727,-.7112,-.0421;-4.6079,.4888,-.0723;-3.1825,.505,-.0402;-1.2007,1.65,-.0487;-.4747,2.8832,-.0861;.927,2.9607,-.0429;1.5386,-.4493,-.3377;-2.6292,-2.9066,.1064;-5.1183,-2.8748,.036;-6.3571,-.7306,-.0681;-5.1277,1.4393,-.1172;-1.0358,3.8026,.0651;1.4663,3.8709,.1894;-1.1113,-.7744,.0973;-2.5389,1.6799,-.0802; chk=anthracene-H.b.q1.m1.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-H.b.q1.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H.b.q1.m1.chk" Charge = 1 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 46 767.4354603924 21 21 21 1.00e+00 60 F 0.000000 1.310607 0.000000 2.270348 1.485678 0.000000 4.535968 3.640087 2.269196 0.000000 5.835686 4.810050 3.574793 1.416830 0.000000 6.944676 6.026752 4.679918 2.410934 1.376181 0.000000 7.055221 6.355176 4.896713 2.813607 2.444038 1.426396 0.000000 6.091211 5.587336 4.109645 2.485686 2.849916 2.435896 1.372164 0.000000 4.697192 4.162220 2.685379 1.457119 2.483342 2.810806 2.418194 1.425839 0.000000 2.567415 2.497483 1.448252 2.719353 4.134759 4.920166 4.707036 3.599722 2.288859 0.000000 2.202507 2.851093 2.501207 4.149663 5.565725 6.324968 5.995157 4.776674 3.604227 1.431497 0.000000 1.357319 2.530267 2.945942 5.031228 6.425407 7.359860 7.205420 6.061835 4.787338 2.498974 1.404465 0.000000 2.172508 1.084405 2.242298 4.027874 4.979115 6.288838 6.822677 6.223338 4.825758 3.463303 3.901563 3.476958 0.000000 6.081505 4.917336 3.920919 2.155876 1.084136 2.158216 3.439458 3.933974 3.459225 4.777781 6.180634 6.862461 4.858547 0.000000 7.922714 6.936285 5.652522 3.397475 2.132853 1.085210 2.170584 3.403916 3.895662 5.985762 7.398185 8.402695 7.094853 2.490331 0.000000 8.089874 7.427569 5.962406 3.898040 3.411191 2.171166 1.084909 2.132312 3.406658 5.679459 6.903813 8.166030 7.905271 4.320008 2.478520 0.000000 6.498816 6.189866 4.747564 3.459355 3.933909 3.434244 2.156647 1.084214 2.159285 3.933223 4.871969 6.243310 6.932131 5.017867 4.316866 2.494479 0.000000 3.204248 3.929210 3.457147 4.778624 6.165389 6.741630 6.191637 4.874385 3.936214 2.161855 1.087660 2.138443 4.986826 6.895889 7.826605 6.991692 4.728816 0.000000 2.197528 3.481973 4.003418 6.072678 7.472302 8.376172 8.152525 6.957276 5.744092 3.478836 2.195268 1.083265 4.352918 7.919283 9.427994 9.080031 7.034773 2.506173 0.000000 3.486120 2.416925 1.311789 1.350843 2.396399 3.642089 4.164202 3.721694 2.438392 2.430472 3.717113 4.257365 2.704922 2.617292 4.524591 5.248599 4.591069 4.577730 5.313383 0.000000 3.905691 3.733274 2.417257 2.442313 3.715365 4.150970 3.632069 2.387334 1.340248 1.338923 2.389358 3.695169 4.607150 4.591134 5.235677 4.515432 2.600175 2.605050 4.573356 2.844855 0.000000 C12H7N2(1+) 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.4147,.6673,.049;-2.431,1.5239,-.0784;-1.1476,.7873,.0534;1.1207,.7321,.0158;2.3761,1.3887,.0202;3.5298,.6385,.0057;3.4887,-.7872,-.0116;2.2926,-1.4597,-.0191;1.0713,-.724,-.0093;-1.2166,-.6576,-.0176;-2.4822,-1.3263,-.0325;-3.7155,-.6549,-.0094;-2.445,2.5569,-.408;2.3926,2.4726,.0342;4.494,1.1365,.0042;4.4216,-1.3409,-.0209;2.2356,-2.5424,-.0295;-2.4875,-2.3981,.153;-4.6524,-1.1385,.2394;-.019,1.456,.0598;-.0936,-1.3866,-.027; 2.1746702 0.4931940 0.4023218 14 -570.800117681 PT12078.500S 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3.97378 3.99743 4.01358 4.03567 4.04680 4.06414 4.08928 4.11449 4.13121 4.13993 4.17146 4.17551 4.18699 4.20729 4.21476 4.22500 4.24686 4.26788 4.28029 4.30985 4.31639 4.32500 4.34469 4.34988 4.39054 4.39846 4.41146 4.42520 4.42772 4.44628 4.46273 4.46813 4.48420 4.53233 4.55170 4.57290 4.58118 4.59810 4.62363 4.63005 4.64623 4.65823 4.70324 4.71493 4.73611 4.75913 4.77410 4.81549 4.84759 4.86797 4.86908 4.87919 4.91083 5.00959 5.03284 5.07686 5.10418 5.15804 5.22794 5.37782 5.44130 5.51109 5.55079 5.58550 5.60924 5.64121 5.65915 5.69225 5.75302 5.76716 5.84618 6.15111 6.19841 6.21103 6.27587 6.41356 6.77005 6.84779 6.91152 6.94034 6.94515 7.00022 7.02355 7.02904 7.04494 7.05915 7.07621 7.09266 7.10058 7.10628 7.12870 7.20412 7.22214 7.26399 7.29335 7.30587 7.32880 7.33514 7.34851 7.35140 7.36059 7.36272 7.37595 7.41037 7.41864 7.42333 7.44899 7.46886 7.47110 7.48267 7.50676 7.52520 7.58250 7.60138 7.62226 7.69398 7.69919 7.74191 7.77351 7.80403 7.83420 7.85546 7.90086 7.93067 7.98455 8.02235 8.03431 8.10236 8.12271 8.18524 8.19691 8.21349 8.22554 8.24273 8.24640 8.25736 8.28020 8.28267 8.29430 8.33175 8.33335 8.33990 8.39847 8.40833 8.46434 8.53733 8.58938 8.60138 8.61591 8.94715 9.18076 9.30833 9.32548 9.43323 9.52837 9.54093 9.55798 9.68812 10.20063 10.26093 10.29723 10.42774 10.50047 10.59458 10.97747 11.08316 11.11539 11.53236 24.59400 24.76715 24.89668 25.09243 25.10298 25.32879 25.47148 25.48035 25.67828 25.74578 25.91376 26.00632 36.07719 36.24974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N 0.737866 0.196065 0.001855 0.081671 0.589038 -0.151701 -0.176915 0.636457 -0.064622 0.119876 0.633990 -0.193444 0.109098 0.064139 0.075718 0.073717 0.064686 0.067673 0.073053 -0.977527 -0.960693 1.00000 -4.5442 0.2591 -0.1449 4.5539 -14.0894 -63.6125 -79.8238 0.1389 -0.0771 -2.0622 38.4191 -11.1039 -27.3152 0.1389 -0.0771 -2.0622 -50.4982 2.9602 -0.1742 -12.6158 -8.3978 1.9383 -2.3252 0.3650 -2.5085 6.1879 -1747.5449 -608.6066 -87.2602 54.5687 -16.1319 -9.4675 -13.8011 0.3977 -1.8910 -416.5045 -511.7368 -136.6976 -18.3060 5.1424 0.1310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS17 ZGHIDA 2020-01-27T00:00:00.000 0 anthracene-H.b.q1.m1 1 1 Version=EM64L-G16RevB.01 State=1-A HF=-570.8001177 RMSD=8.742e-09 Dipole=1.5757477,0.8508629,-0.0555136 Quadrupole=18.3329099,2.060765,-20.3936749,16.4669138,-0.597701,0.9779608 PG=C01 [X(C12H7N2)] 0 1.3643203406 1.6797295402 0.0579098755 0 0.9790269446 0.4309605761 -0.041170397 0 -0.5019510087 0.3869018249 0.0683833119 0 -2.4604290342 -0.7586280007 0.0313005454 0 -3.1840433272 -1.9764462788 0.0579043003 0 -4.5593564394 -1.9447961078 0.0206871016 0 -5.2726769383 -0.7111703716 -0.0421322202 0 -4.6079229654 0.4888416253 -0.0722649086 0 -3.1825349661 0.5049558101 -0.0402197385 0 -1.2007099871 1.6500216446 -0.0486566554 0 -0.4746981421 2.883182946 -0.0861327153 0 0.9269610859 2.9606915339 -0.0429225003 0 1.5385637307 -0.4493355324 -0.3377044766 0 -2.6291942185 -2.9065758747 0.1064112734 0 -5.1183266889 -2.8748503162 0.0359570501 0 -6.3571001139 -0.730632304 -0.0681148671 0 -5.1276859807 1.4392895742 -0.117150851 0 -1.0358191955 3.8025769392 0.0650676493 0 1.4663337065 3.8709458291 0.1894076955 0 -1.1112897641 -0.7744176829 0.0972667107 0 -2.5389296881 1.6798771955 -0.0801621836