Gaussian 16 GINC-BELVIS23 ZGHIDA phenazine-H2+.a3.q1.m2 EM64L-G16RevB.01 28-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 45 46 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/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;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.a3.q1.m2.gjf-172770/Gau-32411.inp" -scrdir="/temporal/zghida/phenazine-H2+.a3.q1.m2.gjf-172770/" chk=phenazine-H2+.a3.q1.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2+.a3.q1.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3646 1.4258 1.1 1.4328 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 1.1 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 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 2 2 12 1 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 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 11 18 18 4 10 120.4489 120.9732 118.5779 120.7675 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 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 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 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 20 3 11 10 10 1 1 1 1 1 1 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 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 20 20 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 12 9 9 1 18 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -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 179.9107 0.0089 -179.9202 -0.0166 -179.9366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 738.2196827970 20 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01677 0.01685 0.01689 0.01692 0.01697 0.01700 0.01704 0.01930 0.01966 0.01975 0.01977 0.02122 0.02123 0.02150 0.02219 0.02279 0.02345 0.05878 0.10346 0.16000 0.16000 0.16000 0.16027 0.16090 0.22000 0.22423 0.22547 0.23730 0.24485 0.25000 0.25000 0.25000 0.27358 0.33205 0.33632 0.33664 0.33681 0.33683 0.33796 0.34501 0.37814 0.38678 0.39014 0.40239 0.40866 0.41875 0.42817 0.45128 0.45768 0.49933 0.50155 0.50911 0.51548 0.59042 -1.01653240e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.52325 2.76073 2.05138 2.61145 3.01826 2.45941 2.68428 2.75426 2.51605 2.59386 2.04807 2.69793 2.05018 2.59386 2.05018 2.68428 2.04807 2.51606 2.61145 2.45941 2.52325 2.05138 2.01668 2.17468 2.09183 2.31952 1.94699 2.30606 2.03014 2.08628 2.11879 2.07812 2.07809 2.06973 2.13537 2.11882 2.08814 2.07623 2.11882 2.07623 2.08814 2.07809 2.13537 2.06973 2.08628 2.07812 2.11879 1.94699 2.03014 2.30606 2.31952 2.01668 2.09183 2.17468 2.17493 2.17493 0.00005 -3.14156 0.00000 -3.14159 -3.14157 0.00002 -0.00006 3.14159 0.00003 -3.14158 3.14157 -0.00004 3.14152 -0.00001 -0.00013 3.14150 3.14157 0.00001 0.00017 -3.14158 -3.14152 -0.00009 3.14157 0.00007 0.00002 -3.14153 3.14158 0.00003 0.00004 3.14158 3.14159 -0.00006 0.00000 3.14154 -3.14153 0.00000 -0.00011 -3.14153 3.14154 0.00011 0.00004 3.14146 0.00002 -3.14156 0.00002 -3.14159 -0.00003 3.14156 0.00010 -0.00020 0.00000 -0.00003 -0.00009 0.00001 0.00004 0.00016 -0.00018 -0.00003 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00018 -0.00003 0.00001 0.00010 0.00000 -0.00001 -0.00008 0.00008 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00006 -0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00008 -0.00008 0.00008 0.00008 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00018 -0.00104 0.00003 0.00012 -0.00067 -0.00010 0.00015 -0.00013 -0.00028 -0.00008 -0.00005 0.00017 -0.00004 -0.00008 -0.00004 0.00015 -0.00005 -0.00028 0.00012 -0.00009 0.00018 0.00003 0.00022 -0.00093 0.00071 -0.00037 0.00015 -0.00011 -0.00003 0.00002 0.00010 -0.00012 -0.00002 -0.00007 0.00009 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00010 -0.00007 0.00002 -0.00011 0.00010 0.00015 -0.00003 -0.00011 -0.00037 0.00022 0.00071 -0.00093 0.00015 0.00015 -0.00005 -0.00012 0.00002 0.00004 0.00008 0.00011 0.00001 0.00007 0.00006 0.00005 0.00002 0.00000 -0.00009 -0.00002 -0.00010 -0.00012 -0.00004 -0.00007 0.00014 0.00004 0.00008 -0.00001 -0.00003 0.00003 -0.00000 0.00004 0.00002 0.00007 0.00007 0.00005 0.00002 0.00000 -0.00002 -0.00009 -0.00001 -0.00007 -0.00008 0.00002 -0.00002 0.00008 -0.00001 -0.00011 -0.00011 -0.00010 0.00001 -0.00000 0.00007 0.00004 0.00016 -0.00001 0.00000 -0.00012 0.00003 0.00018 0.00003 0.00052 -0.00023 -0.00004 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00023 -0.00012 0.00017 0.00016 0.00000 -0.00008 -0.00009 0.00018 0.00012 -0.00004 0.00016 -0.00012 -0.00005 0.00020 -0.00015 -0.00003 -0.00001 0.00004 0.00008 0.00002 -0.00009 0.00008 -0.00009 0.00002 -0.00003 0.00004 -0.00001 -0.00005 -0.00015 0.00020 -0.00004 -0.00012 0.00016 0.00012 -0.00008 0.00018 -0.00009 0.00027 0.00027 -0.00005 0.00005 -0.00001 -0.00002 -0.00010 -0.00011 0.00010 -0.00009 -0.00010 -0.00004 0.00006 0.00012 0.00020 -0.00000 0.00023 0.00022 -0.00002 -0.00002 -0.00038 -0.00002 -0.00014 0.00022 0.00008 -0.00016 0.00002 -0.00011 0.00003 -0.00010 -0.00014 -0.00004 -0.00001 0.00009 -0.00001 0.00012 -0.00011 0.00002 0.00026 -0.00010 0.00014 -0.00023 -0.00010 0.00026 0.00007 -0.00000 -0.00006 0.00001 -0.00002 -0.00000 0.00035 -0.00105 0.00003 0.00000 -0.00063 0.00008 0.00019 0.00039 -0.00051 -0.00012 -0.00005 0.00018 -0.00003 -0.00012 -0.00003 0.00019 -0.00005 -0.00051 -0.00000 0.00008 0.00035 0.00003 0.00014 -0.00102 0.00088 -0.00025 0.00011 0.00005 -0.00016 -0.00003 0.00030 -0.00026 -0.00005 -0.00008 0.00013 0.00008 0.00002 -0.00010 0.00008 -0.00010 0.00001 -0.00005 0.00013 -0.00009 -0.00003 -0.00026 0.00030 0.00011 -0.00016 0.00005 -0.00025 0.00014 0.00088 -0.00102 0.00042 0.00042 -0.00010 -0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00011 -0.00002 -0.00003 0.00001 0.00007 0.00012 0.00011 -0.00003 0.00013 0.00010 -0.00006 -0.00009 -0.00024 0.00003 -0.00006 0.00021 0.00005 -0.00013 0.00002 -0.00006 0.00005 -0.00003 -0.00007 0.00001 0.00001 0.00009 -0.00004 0.00003 -0.00011 -0.00005 0.00019 -0.00008 0.00012 -0.00015 -0.00011 0.00016 -0.00004 -0.00010 -0.00005 0.00001 0.00005 0.00004 2.52359 2.75968 2.05141 2.61145 3.01762 2.45949 2.68447 2.75465 2.51555 2.59373 2.04802 2.69812 2.05015 2.59373 2.05015 2.68447 2.04802 2.51555 2.61145 2.45949 2.52359 2.05141 2.01682 2.17365 2.09271 2.31927 1.94710 2.30611 2.02998 2.08625 2.11908 2.07786 2.07804 2.06965 2.13550 2.11890 2.08815 2.07614 2.11890 2.07614 2.08815 2.07804 2.13550 2.06965 2.08625 2.07786 2.11908 1.94709 2.02998 2.30611 2.31927 2.01682 2.09271 2.17365 2.17535 2.17535 -0.00005 3.14156 0.00001 -3.14156 -3.14159 0.00002 0.00004 3.14157 -0.00001 -3.14157 -3.14154 0.00008 -3.14156 -0.00004 0.00001 -3.14159 3.14151 -0.00008 -0.00007 -3.14156 -3.14157 0.00012 -3.14157 -0.00006 0.00004 -3.14159 -3.14155 0.00000 -0.00003 3.14159 -3.14158 0.00003 -0.00004 3.14157 3.14154 -0.00004 0.00008 3.14157 -3.14153 -0.00004 -0.00008 -3.14156 -0.00002 3.14153 -0.00002 -3.14157 0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000047 0.001224 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.039139e-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 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3352 1.4609 1.0855 1.3819 1.5972 1.3015 1.4205 1.4575 1.3314 1.3726 1.0838 1.4277 1.0849 1.3726 1.0849 1.4205 1.0838 1.3314 1.3819 1.3015 1.3352 1.0855 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 12 1 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 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 11 18 18 4 10 115.5472 124.5998 119.8529 132.8984 111.5544 132.1274 116.3182 119.535 121.3976 119.0674 119.0658 118.5868 122.3474 121.3992 119.6414 118.9594 121.3992 118.9593 119.6414 119.0658 122.3474 118.5868 119.535 119.0674 121.3976 111.5541 116.3183 132.1276 132.8986 115.5472 119.853 124.5998 124.6144 124.6143 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 20 3 11 10 1 1 1 1 1 1 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 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 20 20 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 12 9 9 1 0.003 180.0016 0.0 -179.9999 -179.9986 0.0014 -0.0037 179.9998 0.0015 -179.9994 -180.0015 -0.0023 -180.0043 -0.0007 -0.0072 -180.0053 179.9985 0.0004 0.0099 -179.9995 -179.9957 -0.0051 -180.0014 0.0042 0.0011 -179.9961 -180.0009 0.0019 0.0026 179.9994 -180.0002 -0.0033 0.0002 179.997 180.0033 0.0002 -0.0063 180.0033 -180.0032 0.0064 0.0021 -180.0075 0.0011 180.0021 0.0014 -179.9996 -0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 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-5.464 0.375 5.089 -5.108 0.35 4.757 10 C 13 0.9998 0.0221 -0.0 0.0 -0.0 1.0 -0.0221 0.9998 0.0 -0.4186 -0.3358 0.7544 -56.166 -45.064 101.23 -20.041 -16.08 36.121 -18.735 -15.032 33.767 11 C 13 -0.0 -0.0 1.0 0.5071 0.8619 0.0 0.8619 -0.5071 -0.0 -0.0709 0.0217 0.0492 -9.519 2.918 6.602 -3.397 1.041 2.356 -3.175 0.973 2.202 12 C 13 0.0 0.0 1.0 -0.0644 0.9979 -0.0 0.9979 0.0644 -0.0 -0.0113 -0.0039 0.0152 -6.025 -2.085 8.11 -2.15 -0.744 2.894 -2.01 -0.695 2.705 13 H 1 0.4459 0.8951 -0.0 0.8951 -0.4459 1.0E-4 -1.0E-4 0.0 1.0 -0.0015 4.0E-4 0.0011 -0.779 0.202 0.576 -0.278 0.072 0.206 -0.26 0.067 0.192 14 H 1 -0.2218 0.9751 -0.0 0.9751 0.2218 0.0023 -0.0023 -5.0E-4 1.0 -1.0E-4 0.0 1.0E-4 -0.048 0.02 0.029 -0.017 0.007 0.01 -0.016 0.007 0.01 15 H 1 0.2219 0.9751 1.0E-4 0.9751 -0.2219 0.0013 -0.0013 2.0E-4 1.0 -1.0E-4 0.0 1.0E-4 -0.048 0.02 0.029 -0.017 0.007 0.01 -0.016 0.007 0.01 16 H 1 -0.4459 0.8951 -0.0 0.8951 0.4459 1.0E-4 -1.0E-4 -0.0 1.0 -0.0015 4.0E-4 0.0011 -0.779 0.202 0.576 -0.278 0.072 0.206 -0.26 0.067 0.192 17 H 1 -0.0 -0.0 1.0 0.0644 0.9979 0.0 0.9979 -0.0644 0.0 -0.0113 -0.0039 0.0152 -6.025 -2.085 8.11 -2.15 -0.744 2.894 -2.01 -0.695 2.705 18 H 1 0.1578 0.9875 0.0 0.0 -0.0 1.0 0.9875 -0.1578 -0.0 -0.3299 0.141 0.1889 -12.724 5.438 7.286 -4.54 1.94 2.6 -4.244 1.814 2.43 19 N 14 -2.3817 -0.0000 0.0001 2.3817 -11.7886 -65.9664 -78.0798 0.0000 0.0000 -0.0001 40.1564 -14.0215 -26.1349 0.0000 0.0000 -0.0001 -57.0678 0.0000 -0.0003 6.9453 -0.0000 0.0034 0.2204 -0.0000 0.0001 -0.0007 -1663.8893 -582.4372 -76.6577 0.0002 0.0032 0.0001 -0.0011 0.0002 0.0001 -444.7300 -526.8401 -122.8965 0.0005 -0.0003 0.0000 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -569.9577546 0.98455 0. 0.752793 3.565E-9 1.087E-4 19.5099506,-0.0795644,-19.4303862,17.5977087,0.0891246,0.0144479 C01 [X(C12H6N2)] 0.8077805 0.4748691 0.0016322 -0.000067944 0.000345357 0.000000870 -0.000071738 -0.000080721 -0.000004159 0.000042148 0.000039241 0.000005169 0.000304556 -0.000189043 -0.000013815 -0.000078186 -0.000060791 0.000004204 0.000059814 -0.000027882 0.000004117 0.000004669 0.000065598 -0.000004479 -0.000091277 -0.000038687 -0.000008716 -0.000016846 0.000358467 0.000017612 0.000055182 0.000017681 -0.000002794 -0.000105525 -0.000023334 -0.000002101 0.000268476 -0.000227197 0.000001829 0.000001847 -0.000077951 -0.000000119 0.000002798 0.000017347 0.000000656 -0.000000317 0.000009784 -0.000002415 0.000008409 -0.000004873 0.000002490 0.000016632 -0.000006093 0.000001133 -0.000067181 0.000039403 -0.000000024 -0.000236880 0.000099148 0.000000837 -0.000028636 -0.000255454 -0.000000295 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6645,1.6809,-.0019;.9178,.5739,-.0019;-.4475,.3602,-.006;-2.4918,-.7605,-.0102;-3.2024,-1.9905,-.0098;-4.5748,-1.9677,-.0144;-5.2983,-.737,-.0195;-4.6507,.4733,-.0202;-3.2304,.496,-.0156;-1.257,1.7371,-.0118;-.4062,2.8262,-.0114;.9241,2.9403,-.0073;2.75,1.6922,.0017;-2.6378,-2.9156,-.0059;-5.1269,-2.9016,-.014;-6.3828,-.7652,-.023;-5.1844,1.4165,-.0241;1.4619,3.8832,-.0076;-1.1608,-.7284,-.0059;-2.555,1.6434,-.016; Gaussian 16 GINC-BELVIS23 ZGHIDA phenazine-H2+.a3.q1.m2 EM64L-G16RevB.01 54 C1[X(C12H6N2)] 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6645,1.6809,-.0019;.9178,.5739,-.0019;-.4475,.3602,-.006;-2.4918,-.7605,-.0102;-3.2024,-1.9905,-.0098;-4.5748,-1.9677,-.0144;-5.2983,-.737,-.0195;-4.6507,.4733,-.0202;-3.2304,.496,-.0156;-1.257,1.7371,-.0118;-.4062,2.8262,-.0114;.9241,2.9403,-.0073;2.75,1.6922,.0017;-2.6378,-2.9156,-.0059;-5.1269,-2.9016,-.014;-6.3828,-.7652,-.023;-5.1844,1.4165,-.0241;1.4619,3.8832,-.0076;-1.1608,-.7284,-.0059;-2.555,1.6434,-.016; phenazine-H2+.a3.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3352 1.4609 1.0855 1.3819 1.5972 1.3015 1.4205 1.4575 1.3314 1.3726 1.0838 1.4277 1.0849 1.3726 1.0849 1.4205 1.0838 1.3314 1.3819 1.3015 1.3352 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 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 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 11 18 18 4 10 115.5472 124.5998 119.8529 132.8984 111.5544 132.1274 116.3182 119.535 121.3976 119.0674 119.0658 118.5868 122.3474 121.3992 119.6414 118.9594 121.3992 118.9593 119.6414 119.0658 122.3474 118.5868 119.535 119.0674 121.3976 111.5541 116.3183 132.1276 132.8986 115.5472 119.853 124.5998 124.6144 124.6143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 20 3 11 10 10 1 1 1 1 1 1 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 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 20 20 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 12 9 9 1 18 0.003 -179.9984 0.0 -179.9999 -179.9986 0.0014 -0.0037 179.9998 0.0015 -179.9994 179.9985 -0.0023 179.9957 -0.0007 -0.0072 179.9947 179.9985 0.0004 0.0099 -179.9995 -179.9957 -0.0051 179.9986 0.0042 0.0011 -179.9961 179.9991 0.0019 0.0026 179.9994 179.9998 -0.0033 0.0002 179.997 -179.9967 0.0002 -0.0063 -179.9967 179.9968 0.0064 0.0021 179.9925 0.0011 -179.9979 0.0014 -179.9996 -0.0019 179.998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00904 0.01216 0.01306 0.01543 0.01629 0.01633 0.01940 0.02100 0.02104 0.02221 0.02368 0.02578 0.02652 0.02788 0.02878 0.03201 0.03300 0.05443 0.06812 0.09228 0.10394 0.11012 0.11054 0.12215 0.12534 0.13360 0.15109 0.15568 0.18380 0.18754 0.19385 0.20072 0.20668 0.22947 0.28256 0.34879 0.35733 0.36109 0.36420 0.36517 0.36637 0.36848 0.36992 0.37338 0.39255 0.41253 0.47728 0.48179 0.50800 0.52020 0.53417 0.56568 0.59083 0.65102 Angle between quadratic step and forces= 25.93 degrees. 1 2 0.00027831 0.00000020 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.52325 2.76073 2.05138 2.61145 3.01826 2.45941 2.68428 2.75426 2.51605 2.59386 2.04807 2.69793 2.05018 2.59386 2.05018 2.68428 2.04807 2.51606 2.61145 2.45941 2.52325 2.05138 2.01668 2.17468 2.09183 2.31952 1.94699 2.30606 2.03014 2.08628 2.11879 2.07812 2.07809 2.06973 2.13537 2.11882 2.08814 2.07623 2.11882 2.07623 2.08814 2.07809 2.13537 2.06973 2.08628 2.07812 2.11879 1.94699 2.03014 2.30606 2.31952 2.01668 2.09183 2.17468 2.17493 2.17493 0.00005 -3.14156 0.00000 -3.14159 -3.14157 0.00002 -0.00006 3.14159 0.00003 -3.14158 3.14157 -0.00004 3.14152 -0.00001 -0.00013 3.14150 3.14157 0.00001 0.00017 -3.14158 -3.14152 -0.00009 3.14157 0.00007 0.00002 -3.14153 3.14158 0.00003 0.00004 3.14158 3.14159 -0.00006 0.00000 3.14154 -3.14153 0.00000 -0.00011 -3.14153 3.14154 0.00011 0.00004 3.14146 0.00002 -3.14156 0.00002 -3.14159 -0.00003 3.14156 0.00010 -0.00020 0.00000 -0.00003 -0.00009 0.00001 0.00004 0.00016 -0.00018 -0.00003 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00018 -0.00003 0.00001 0.00010 0.00000 -0.00001 -0.00008 0.00008 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00006 -0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00008 -0.00008 0.00008 0.00008 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 -0.00125 0.00003 -0.00022 -0.00060 0.00018 0.00023 0.00096 -0.00078 -0.00020 -0.00003 0.00023 -0.00002 -0.00020 -0.00002 0.00023 -0.00003 -0.00078 -0.00022 0.00018 0.00050 0.00003 0.00013 -0.00117 0.00104 -0.00023 0.00010 0.00014 -0.00024 -0.00011 0.00050 -0.00039 -0.00004 -0.00011 0.00015 0.00015 0.00002 -0.00017 0.00015 -0.00017 0.00002 -0.00004 0.00015 -0.00011 -0.00011 -0.00039 0.00050 0.00011 -0.00024 0.00013 -0.00023 0.00013 0.00104 -0.00117 0.00063 0.00063 -0.00005 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00006 0.00000 -0.00003 -0.00001 0.00003 0.00004 0.00008 0.00001 0.00013 0.00009 0.00003 -0.00001 -0.00017 -0.00001 -0.00008 0.00009 0.00002 -0.00007 -0.00002 -0.00007 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00006 -0.00000 0.00005 -0.00006 -0.00000 0.00011 -0.00006 0.00006 -0.00011 -0.00004 0.00013 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00050 -0.00125 0.00003 -0.00022 -0.00060 0.00018 0.00023 0.00096 -0.00078 -0.00020 -0.00003 0.00023 -0.00002 -0.00020 -0.00002 0.00023 -0.00003 -0.00078 -0.00022 0.00018 0.00050 0.00003 0.00013 -0.00117 0.00104 -0.00023 0.00010 0.00014 -0.00024 -0.00011 0.00050 -0.00039 -0.00004 -0.00011 0.00015 0.00015 0.00002 -0.00017 0.00015 -0.00017 0.00002 -0.00004 0.00015 -0.00011 -0.00011 -0.00039 0.00050 0.00011 -0.00024 0.00013 -0.00023 0.00013 0.00104 -0.00117 0.00063 0.00063 -0.00005 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00006 0.00000 -0.00003 -0.00001 0.00003 0.00004 0.00008 0.00001 0.00013 0.00009 0.00003 -0.00001 -0.00017 -0.00001 -0.00008 0.00009 0.00002 -0.00007 -0.00002 -0.00007 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00006 -0.00000 0.00005 -0.00006 -0.00000 0.00011 -0.00006 0.00006 -0.00011 -0.00004 0.00013 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00003 2.52375 2.75949 2.05141 2.61123 3.01766 2.45959 2.68451 2.75522 2.51528 2.59366 2.04804 2.69817 2.05016 2.59366 2.05016 2.68451 2.04804 2.51528 2.61123 2.45959 2.52375 2.05141 2.01681 2.17351 2.09287 2.31928 1.94710 2.30620 2.02989 2.08617 2.11929 2.07773 2.07805 2.06962 2.13552 2.11897 2.08816 2.07606 2.11897 2.07606 2.08816 2.07805 2.13552 2.06962 2.08617 2.07773 2.11929 1.94710 2.02989 2.30620 2.31928 2.01681 2.09287 2.17351 2.17556 2.17556 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000047 0.001409 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.497365e-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 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3352 1.4609 1.0855 1.3819 1.5972 1.3015 1.4205 1.4575 1.3314 1.3726 1.0838 1.4277 1.0849 1.3726 1.0849 1.4205 1.0838 1.3314 1.3819 1.3015 1.3352 1.0855 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 12 1 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 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 11 18 18 4 10 115.5472 124.5998 119.8529 132.8984 111.5544 132.1274 116.3182 119.535 121.3976 119.0674 119.0658 118.5868 122.3474 121.3992 119.6414 118.9594 121.3992 118.9593 119.6414 119.0658 122.3474 118.5868 119.535 119.0674 121.3976 111.5541 116.3183 132.1276 132.8986 115.5472 119.853 124.5998 124.6144 124.6143 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 20 3 11 10 1 1 1 1 1 1 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 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 20 20 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 12 9 9 1 0.003 180.0016 0.0 -179.9999 -179.9986 0.0014 -0.0037 -180.0002 0.0015 180.0006 179.9985 -0.0023 -180.0043 -0.0007 -0.0072 179.9947 179.9985 0.0004 0.0099 -179.9995 -179.9957 -0.0051 179.9986 0.0042 0.0011 180.0039 -180.0009 0.0019 0.0026 -180.0006 -180.0002 -0.0033 0.0002 179.997 180.0033 0.0002 -0.0063 180.0033 179.9968 0.0064 0.0021 179.9925 0.0011 -179.9979 0.0014 -179.9996 -0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 240 A 240 A 240 434 240 46 45 747.4657184366 20 20 20 1.00e+00 60 F 0.000000 1.335245 0.000000 2.490914 1.381922 0.000000 4.820286 3.661425 2.331350 0.000000 6.096315 4.853018 3.621468 1.420462 0.000000 7.227786 6.052136 4.738542 2.407527 1.372609 0.000000 7.370660 6.352818 4.973336 2.806604 2.442190 1.427685 0.000000 6.429641 5.569416 4.204725 2.486591 2.857939 2.442190 1.372609 0.000000 5.036312 4.148958 2.786232 1.457491 2.486591 2.806604 2.407527 1.420462 0.000000 2.921991 2.466275 1.597193 2.786232 4.204725 4.973336 4.738542 3.621468 2.331350 0.000000 2.366356 2.612579 2.466271 4.148956 5.569414 6.352817 6.052137 4.853020 3.661426 1.381922 0.000000 1.460917 2.366356 2.921988 5.036311 6.429639 7.370659 7.227786 6.096316 4.820287 2.490916 1.335245 0.000000 1.085541 2.146488 3.463818 5.787225 6.999449 8.188228 8.406886 7.500408 6.098884 4.007184 3.353747 2.211675 0.000000 6.295736 4.981791 3.940548 2.159995 1.083793 2.156519 3.438753 3.941625 3.462630 4.853265 6.160118 6.854030 7.089333 0.000000 8.192830 6.972648 5.704079 3.395319 2.129335 1.084910 2.171462 3.408353 3.891051 6.041094 7.422436 8.410888 9.118574 2.489208 0.000000 8.410890 7.422437 6.041095 3.891051 3.408353 2.171462 1.084910 2.129336 3.395320 5.704079 6.972650 8.192832 9.457659 4.318579 2.478289 0.000000 6.854034 6.160121 4.853266 3.462630 3.941625 3.438753 2.156519 1.083793 2.159995 3.940549 4.981795 6.295740 7.939204 5.025229 4.318580 2.489209 0.000000 2.211676 3.353747 4.007181 6.098882 7.500406 8.406885 8.188228 6.999450 5.787225 3.463819 2.146487 1.085541 2.541629 7.939200 9.457658 9.118576 7.089336 0.000000 3.713020 2.452824 1.301463 1.331439 2.400216 3.632020 4.137565 3.691050 2.404705 2.467394 3.633746 4.219694 4.599233 2.639170 4.522539 5.222229 4.559684 5.305234 0.000000 4.219697 3.633750 2.467395 2.404705 3.691050 4.137566 3.632021 2.400216 1.331439 1.301463 2.452826 3.713022 5.305237 4.559684 5.222230 4.522540 2.639171 4.599234 2.751219 0.000000 C12H6N2(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.6883,.7305,0;-2.4836,1.3063,0;-1.1983,.7986,0;1.132,.7287,0;2.3678,1.429,0;3.5394,.7138,0;3.5394,-.7138,.0001;2.3678,-1.429,0;1.132,-.7287,-.0001;-1.1983,-.7986,0;-2.4836,-1.3063,0;-3.6883,-.7305,0;-4.6298,1.2708,.0001;2.3499,2.5126,-.0001;4.4887,1.2391,.0001;4.4887,-1.2391,.0001;2.3499,-2.5126,0;-4.6298,-1.2708,0;-.0318,1.3756,0;-.0318,-1.3756,-.0001; 2.3492989 0.4723871 0.3933033 1 -569.957754628 0.9846 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=844965991. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.81D-14 1.59D-09 XBig12= 1.84D+03 2.18D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.81D-14 1.59D-09 XBig12= 3.63D+02 2.82D+00. 60 vectors produced by pass 2 Test12= 2.81D-14 1.59D-09 XBig12= 5.11D+00 5.24D-01. 60 vectors produced by pass 3 Test12= 2.81D-14 1.59D-09 XBig12= 5.25D-02 5.76D-02. 60 vectors produced by pass 4 Test12= 2.81D-14 1.59D-09 XBig12= 6.90D-04 5.87D-03. 60 vectors produced by pass 5 Test12= 2.81D-14 1.59D-09 XBig12= 4.67D-06 3.19D-04. 57 vectors produced by pass 6 Test12= 2.81D-14 1.59D-09 XBig12= 2.65D-08 2.37D-05. 28 vectors produced by pass 7 Test12= 2.81D-14 1.59D-09 XBig12= 7.67D-11 8.76D-07. 3 vectors produced by pass 8 Test12= 2.81D-14 1.59D-09 XBig12= 2.50D-13 5.06D-08. 2 vectors produced by pass 9 Test12= 2.81D-14 1.59D-09 XBig12= 9.87D-16 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 63 vectors. Isotropic polarizability for W= 0.000000 157.07 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -569.9577546 0.98455 0. 0.752793 2.167E-9 1.087E-4 0.1416609 0.1513645 19.5099527,-0.0795627,-19.43039,17.5977094,0.0891246,0.0144479 C01 [X(C12H6N2)] 0.8077827 0.4748713 0.0016322 0.1246799 -0.1366582 0.0007312 -0.9913308 -0.3324894 -0.0025549 0.0026847 0.0003058 -0.0007573 0.0556567 0.1106431 -0.0001143 0.7238048 -0.1118525 0.0027007 -0.0015056 0.0006531 0.012255 0.0404671 -0.0556462 -0.0002163 -0.3407074 0.4812458 -0.0018839 0.0004375 -0.0009419 0.1465919 -0.506036 -0.2506743 -0.0017409 1.0148067 0.7452264 0.0020997 -0.0046784 -0.0021429 0.1898267 -0.1124275 -0.1396215 0.0003068 -0.1673659 0.0573004 -0.0009219 0.0003746 -0.0008299 -0.107666 -0.047579 0.0816648 -0.0002309 0.1868562 0.2378442 0.000007 -0.0004995 -0.0003708 -0.0335011 0.2844384 0.002053 0.0010271 -0.1031382 -0.0941756 -0.0002062 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0.000000834 -0.000028718 -0.000255475 -0.000000295 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6645,1.6809,-.0019;.9178,.5739,-.0019;-.4475,.3602,-.006;-2.4918,-.7605,-.0102;-3.2024,-1.9905,-.0098;-4.5748,-1.9677,-.0144;-5.2983,-.737,-.0195;-4.6507,.4733,-.0202;-3.2304,.496,-.0156;-1.257,1.7371,-.0118;-.4062,2.8262,-.0114;.9241,2.9403,-.0073;2.75,1.6922,.0017;-2.6378,-2.9156,-.0059;-5.1269,-2.9016,-.014;-6.3828,-.7652,-.023;-5.1844,1.4165,-.0241;1.4619,3.8832,-.0076;-1.1608,-.7284,-.0059;-2.555,1.6434,-.016; Gaussian 16 29-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 54 C1[X(C12H6N2)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6645,1.6809,-.0019;.9178,.5739,-.0019;-.4475,.3602,-.006;-2.4918,-.7605,-.0102;-3.2024,-1.9905,-.0098;-4.5748,-1.9677,-.0144;-5.2983,-.737,-.0195;-4.6507,.4733,-.0202;-3.2304,.496,-.0156;-1.257,1.7371,-.0118;-.4062,2.8262,-.0114;.9241,2.9403,-.0073;2.75,1.6922,.0017;-2.6378,-2.9156,-.0059;-5.1269,-2.9016,-.014;-6.3828,-.7652,-.023;-5.1844,1.4165,-.0241;1.4619,3.8832,-.0076;-1.1608,-.7284,-.0059;-2.555,1.6434,-.016; chk=phenazine-H2+.a3.q1.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2+.a3.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a3.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 46 45 747.4657184366 20 20 20 1.00e+00 60 F 0.000000 1.335245 0.000000 2.490914 1.381922 0.000000 4.820286 3.661425 2.331350 0.000000 6.096315 4.853018 3.621468 1.420462 0.000000 7.227786 6.052136 4.738542 2.407527 1.372609 0.000000 7.370660 6.352818 4.973336 2.806604 2.442190 1.427685 0.000000 6.429641 5.569416 4.204725 2.486591 2.857939 2.442190 1.372609 0.000000 5.036312 4.148958 2.786232 1.457491 2.486591 2.806604 2.407527 1.420462 0.000000 2.921991 2.466275 1.597193 2.786232 4.204725 4.973336 4.738542 3.621468 2.331350 0.000000 2.366356 2.612579 2.466271 4.148956 5.569414 6.352817 6.052137 4.853020 3.661426 1.381922 0.000000 1.460917 2.366356 2.921988 5.036311 6.429639 7.370659 7.227786 6.096316 4.820287 2.490916 1.335245 0.000000 1.085541 2.146488 3.463818 5.787225 6.999449 8.188228 8.406886 7.500408 6.098884 4.007184 3.353747 2.211675 0.000000 6.295736 4.981791 3.940548 2.159995 1.083793 2.156519 3.438753 3.941625 3.462630 4.853265 6.160118 6.854030 7.089333 0.000000 8.192830 6.972648 5.704079 3.395319 2.129335 1.084910 2.171462 3.408353 3.891051 6.041094 7.422436 8.410888 9.118574 2.489208 0.000000 8.410890 7.422437 6.041095 3.891051 3.408353 2.171462 1.084910 2.129336 3.395320 5.704079 6.972650 8.192832 9.457659 4.318579 2.478289 0.000000 6.854034 6.160121 4.853266 3.462630 3.941625 3.438753 2.156519 1.083793 2.159995 3.940549 4.981795 6.295740 7.939204 5.025229 4.318580 2.489209 0.000000 2.211676 3.353747 4.007181 6.098882 7.500406 8.406885 8.188228 6.999450 5.787225 3.463819 2.146487 1.085541 2.541629 7.939200 9.457658 9.118576 7.089336 0.000000 3.713020 2.452824 1.301463 1.331439 2.400216 3.632020 4.137565 3.691050 2.404705 2.467394 3.633746 4.219694 4.599233 2.639170 4.522539 5.222229 4.559684 5.305234 0.000000 4.219697 3.633750 2.467395 2.404705 3.691050 4.137566 3.632021 2.400216 1.331439 1.301463 2.452826 3.713022 5.305237 4.559684 5.222230 4.522540 2.639171 4.599234 2.751219 0.000000 C12H6N2(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.6883,.7305,0;-2.4836,1.3063,0;-1.1983,.7986,0;1.132,.7287,0;2.3678,1.429,0;3.5394,.7138,0;3.5394,-.7138,.0001;2.3678,-1.429,0;1.132,-.7287,-.0001;-1.1983,-.7986,0;-2.4836,-1.3063,0;-3.6883,-.7305,0;-4.6298,1.2708,.0001;2.3499,2.5126,-.0001;4.4887,1.2391,.0001;4.4887,-1.2391,.0001;2.3499,-2.5126,0;-4.6298,-1.2708,0;-.0318,1.3756,0;-.0318,-1.3756,-.0001; 2.3492989 0.4723871 0.3933033 15 -570.118633108 0.9768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.07738 0.23692 0.06752 0.00859 -0.00923 0.00043 0.00043 -0.00923 0.00859 0.06752 0.23692 0.07738 0.00564 -0.00059 -0.00008 -0.00008 -0.00059 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11.11610 11.46008 24.43060 24.71142 24.77296 25.10820 25.23383 25.24825 25.32119 25.46187 25.73998 25.78385 25.90125 25.90979 36.13731 36.31029 -14.53043 -14.53041 -10.44465 -10.44449 -10.40649 -10.40616 -10.40191 -10.40190 -10.39043 -10.39010 -10.34577 -10.34535 -10.34311 -10.34311 -1.18237 -1.11780 -1.05459 -1.01493 -0.94600 -0.94543 -0.91172 -0.86968 -0.84302 -0.77970 -0.76600 -0.75957 -0.71481 -0.68690 -0.68170 -0.64420 -0.63314 -0.63124 -0.61623 -0.60276 -0.59757 -0.55743 -0.55409 -0.53752 -0.52834 -0.50866 -0.50280 -0.45294 -0.43853 -0.43038 -0.40308 -0.30727 -0.27828 -0.27099 -0.22762 -0.17031 -0.14598 -0.13604 -0.11945 -0.10649 -0.09633 -0.09025 -0.07984 -0.07247 -0.06591 -0.06225 -0.05712 -0.05148 -0.04463 -0.04238 -0.03803 -0.02786 -0.02597 -0.02463 -0.01540 -0.00909 -0.00280 -0.00219 0.00153 0.00522 0.01268 0.01519 0.01805 0.02067 0.02099 0.02571 0.02677 0.02819 0.03445 0.03654 0.03828 0.04281 0.04979 0.05082 0.06473 0.06518 0.06741 0.06897 0.07976 0.08219 0.08956 0.09068 0.10013 0.10296 0.10722 0.11218 0.11673 0.12180 0.12193 0.12347 0.12698 0.13194 0.14115 0.14193 0.15062 0.15123 0.15907 0.16067 0.16229 0.16375 0.16449 0.16663 0.17072 0.18516 0.18948 0.19138 0.19551 0.19954 0.21020 0.21180 0.21789 0.22508 0.22578 0.22739 0.24171 0.25013 0.25483 0.25841 0.26582 0.28061 0.28093 0.28379 0.29233 0.29697 0.31082 0.31083 0.31796 0.31869 0.32024 0.33202 0.33414 0.34788 0.36720 0.37030 0.37089 0.37183 0.37629 0.37915 0.38172 0.38709 0.39794 0.40257 0.40575 0.40829 0.41466 0.41814 0.42892 0.42984 0.43608 0.43852 0.43883 0.44989 0.45546 0.47093 0.47504 0.48210 0.48330 0.48712 0.49562 0.50454 0.50678 0.51314 0.51976 0.52511 0.52700 0.52906 0.53080 0.53661 0.55313 0.55850 0.56192 0.56586 0.57129 0.58313 0.58785 0.58999 0.59269 0.59564 0.60128 0.60177 0.60647 0.61135 0.61265 0.61832 0.64325 0.64989 0.65017 0.65393 0.65490 0.66112 0.66169 0.67605 0.67765 0.67927 0.69107 0.69162 0.70121 0.71750 0.72492 0.75333 0.75669 0.76119 0.78465 0.79034 0.79297 0.80247 0.81207 0.81720 0.82375 0.84452 0.84714 0.85142 0.85640 0.85651 0.85940 0.88288 0.88487 0.90773 0.93738 0.96671 0.96736 0.97270 0.97938 0.99525 1.00627 1.01921 1.03397 1.03873 1.05279 1.05381 1.06629 1.07143 1.10132 1.10539 1.11570 1.12033 1.13576 1.14326 1.15085 1.16187 1.16487 1.17220 1.17484 1.17918 1.19068 1.20431 1.20687 1.20696 1.22694 1.22980 1.24453 1.25027 1.26075 1.26907 1.26946 1.29379 1.29909 1.30322 1.31176 1.31237 1.34551 1.35669 1.36000 1.36034 1.36978 1.37200 1.38187 1.39425 1.40112 1.40548 1.40665 1.41002 1.41242 1.42076 1.44316 1.45502 1.46015 1.48199 1.51403 1.51731 1.53264 1.54990 1.55069 1.55895 1.57640 1.58366 1.58887 1.61384 1.62778 1.63917 1.65377 1.65599 1.67221 1.69678 1.74227 1.74455 1.75131 1.77537 1.78458 1.79103 1.80687 1.81721 1.82347 1.82455 1.82980 1.83791 1.84880 1.85241 1.86674 1.87019 1.87051 1.90561 1.91919 1.92113 1.93282 1.95048 1.99668 2.00710 2.01875 2.03083 2.06908 2.08823 2.11742 2.12545 2.14515 2.18424 2.18877 2.19300 2.20973 2.23079 2.24743 2.25077 2.25594 2.26737 2.27370 2.32677 2.32694 2.37430 2.38947 2.40962 2.40974 2.41307 2.43579 2.44126 2.46878 2.48215 2.48724 2.50017 2.51914 2.52022 2.57113 2.57745 2.58772 2.59061 2.59458 2.59757 2.60815 2.61737 2.62101 2.62116 2.63053 2.63800 2.66404 2.66990 2.68976 2.69215 2.69554 2.71035 2.71680 2.73640 2.74355 2.74526 2.76881 2.77107 2.78063 2.79971 2.80495 2.82682 2.83402 2.85700 2.86852 2.87376 2.88924 2.89092 2.89667 2.89947 2.90686 2.94088 2.94198 2.94344 2.96618 2.97202 2.98217 2.98439 2.99115 2.99737 3.01401 3.01648 3.05497 3.06125 3.07172 3.07478 3.08645 3.09844 3.13348 3.13592 3.16111 3.16209 3.16510 3.17859 3.18677 3.19661 3.20048 3.21097 3.22948 3.24149 3.26017 3.26821 3.29776 3.31707 3.32381 3.35608 3.36894 3.40292 3.41358 3.42436 3.45163 3.45657 3.47225 3.48512 3.50881 3.53114 3.53392 3.53940 3.55052 3.58326 3.59193 3.60076 3.63194 3.63509 3.63618 3.64659 3.65908 3.66555 3.67813 3.69594 3.70181 3.71152 3.74908 3.78344 3.78943 3.79006 3.79514 3.83757 3.85416 3.85673 3.87944 3.88893 3.94816 3.95214 3.96920 4.00608 4.01247 4.01334 4.01592 4.03588 4.04035 4.06384 4.15527 4.16819 4.16911 4.18524 4.20500 4.21044 4.25117 4.26017 4.27051 4.28967 4.30287 4.30528 4.32589 4.33222 4.37200 4.37838 4.40175 4.41390 4.41761 4.45941 4.46999 4.49401 4.50110 4.50238 4.51555 4.55179 4.56266 4.61715 4.61803 4.62065 4.63573 4.69571 4.72375 4.72400 4.77327 4.77717 4.80717 4.83462 4.84294 4.84798 4.88642 4.90610 4.96116 4.96324 5.05272 5.14350 5.17368 5.23372 5.28392 5.30152 5.44699 5.50068 5.57675 5.61103 5.66051 5.68655 5.70555 5.74920 5.83831 6.11171 6.18627 6.25435 6.37915 6.48627 6.79173 6.83455 6.90155 6.92362 6.92785 6.94488 6.99621 7.01240 7.03815 7.05124 7.05914 7.06187 7.08479 7.08719 7.10371 7.11506 7.14514 7.21297 7.22750 7.25989 7.26013 7.29522 7.30534 7.32173 7.32340 7.33515 7.35428 7.35677 7.37963 7.38363 7.39807 7.40295 7.44863 7.46549 7.46801 7.49106 7.54825 7.60656 7.61871 7.67901 7.67951 7.69762 7.72422 7.75956 7.80749 7.81939 7.88653 7.92156 7.93207 7.97031 8.05751 8.10018 8.13562 8.15053 8.16174 8.19937 8.21456 8.24506 8.25675 8.26853 8.28191 8.28780 8.32222 8.32565 8.32941 8.38758 8.43979 8.52293 8.57359 8.58956 8.60622 8.98141 9.16018 9.30117 9.33501 9.51632 9.51907 9.54710 9.67803 10.14074 10.21105 10.23397 10.33489 10.52260 10.60934 10.96742 11.02355 11.11145 11.45092 24.43701 24.71690 24.77331 25.10778 25.23639 25.25156 25.32109 25.46176 25.73985 25.78880 25.90471 25.91197 36.13459 36.30758 2-A. -0.0 -0.0 1.0 -0.5021 0.8648 0.0 0.8648 0.5021 0.0 -0.0717 0.0222 0.0494 -9.616 2.983 6.634 -3.431 1.064 2.367 -3.208 0.995 2.213 1 C 13 0.9998 -0.0215 -0.0 0.0 -0.0 1.0 0.0215 0.9998 0.0 -0.4508 -0.3712 0.8219 -60.488 -49.806 110.294 -21.584 -17.772 39.356 -20.177 -16.613 36.79 2 C 13 0.0188 0.9998 0.0 1.0E-4 -0.0 1.0 0.9998 -0.0188 -1.0E-4 -0.1238 0.01 0.1137 -16.607 1.348 15.259 -5.926 0.481 5.445 -5.539 0.45 5.09 3 C 13 -0.2606 0.9654 -0.0 0.9654 0.2606 0.0016 -0.0015 -4.0E-4 1.0 -0.0507 0.0252 0.0255 -6.799 3.382 3.417 -2.426 1.207 1.219 -2.268 1.128 1.14 4 C 13 0.8878 0.4602 1.0E-4 -1.0E-4 1.0E-4 1.0 -0.4602 0.8878 -1.0E-4 -0.0132 0.0062 0.007 -1.771 0.829 0.942 -0.632 0.296 0.336 -0.591 0.276 0.314 5 C 13 0.8111 0.5849 -0.0 -0.5849 0.8111 -0.0 -0.0 0.0 1.0 -0.0012 -2.0E-4 0.0014 -0.161 -0.025 0.186 -0.058 -0.009 0.066 -0.054 -0.008 0.062 6 C 13 0.8111 -0.5849 1.0E-4 0.5849 0.8111 0.0 -1.0E-4 1.0E-4 1.0 -0.0012 -2.0E-4 0.0014 -0.161 -0.025 0.186 -0.058 -0.009 0.066 -0.054 -0.008 0.062 7 C 13 0.8878 -0.4602 -0.0 0.0 0.0 1.0 0.4602 0.8878 -0.0 -0.0132 0.0062 0.007 -1.771 0.829 0.942 -0.632 0.296 0.336 -0.591 0.276 0.314 8 C 13 0.2606 0.9654 -0.0 0.9654 -0.2606 1.0E-4 -1.0E-4 0.0 1.0 -0.0507 0.0252 0.0255 -6.799 3.382 3.417 -2.426 1.207 1.219 -2.268 1.128 1.14 9 C 13 -0.0188 0.9998 0.0 0.0 -0.0 1.0 0.9998 0.0188 -0.0 -0.1238 0.01 0.1137 -16.607 1.348 15.259 -5.926 0.481 5.445 -5.539 0.45 5.09 10 C 13 0.9998 0.0215 -0.0 0.0 -0.0 1.0 -0.0215 0.9998 0.0 -0.4508 -0.3712 0.8219 -60.487 -49.806 110.293 -21.583 -17.772 39.355 -20.176 -16.613 36.79 11 C 13 -0.0 -0.0 1.0 0.5021 0.8648 0.0 0.8648 -0.5021 -0.0 -0.0717 0.0222 0.0494 -9.616 2.983 6.633 -3.431 1.064 2.367 -3.208 0.995 2.213 12 C 13 0.0 0.0 1.0 -0.0637 0.998 -0.0 0.998 0.0637 -0.0 -0.011 -0.0042 0.0152 -5.88 -2.232 8.112 -2.098 -0.796 2.895 -1.962 -0.744 2.706 13 H 1 0.4359 0.9 -0.0 0.9 -0.4359 1.0E-4 -1.0E-4 0.0 1.0 -0.0013 3.0E-4 0.001 -0.674 0.147 0.527 -0.24 0.052 0.188 -0.225 0.049 0.176 14 H 1 -0.1938 0.981 0.0 0.0022 4.0E-4 1.0 0.981 0.1938 -0.0022 -1.0E-4 0.0 1.0E-4 -0.048 0.02 0.029 -0.017 0.007 0.01 -0.016 0.007 0.01 15 H 1 0.1938 0.981 1.0E-4 0.0011 -3.0E-4 1.0 0.981 -0.1938 -0.0012 -1.0E-4 0.0 1.0E-4 -0.048 0.02 0.029 -0.017 0.007 0.01 -0.016 0.007 0.01 16 H 1 -0.436 0.9 -0.0 0.9 0.436 1.0E-4 -1.0E-4 -0.0 1.0 -0.0013 3.0E-4 0.001 -0.674 0.147 0.527 -0.24 0.052 0.188 -0.225 0.049 0.176 17 H 1 -0.0 -0.0 1.0 0.0637 0.998 0.0 0.998 -0.0637 0.0 -0.011 -0.0042 0.0152 -5.88 -2.232 8.112 -2.098 -0.796 2.895 -1.962 -0.744 2.706 18 H 1 0.1624 0.9867 0.0 0.0 -0.0 1.0 0.9867 -0.1624 -0.0 -0.3513 0.1519 0.1994 -13.549 5.858 7.692 -4.835 2.09 2.745 -4.52 1.954 2.566 19 N 14 -2.4292 -0.0000 0.0001 2.4292 -12.2044 -66.8813 -79.3722 0.0000 0.0001 -0.0001 40.6149 -14.0620 -26.5529 0.0000 0.0001 -0.0001 -58.1132 -0.0000 -0.0003 6.9011 -0.0001 0.0034 -0.1061 -0.0000 0.0001 -0.0008 -1687.1628 -597.7842 -84.8162 0.0003 0.0037 0.0002 -0.0013 0.0002 0.0001 -452.9958 -538.6676 -127.3233 0.0004 -0.0004 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-BELVIS23 ZGHIDA 2020-01-29T00:00:00.000 0 phenazine-H2+.a3.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-570.1186331 S2=0.97679 S2-1=0. S2A=0.752726 RMSD=5.850e-09 Dipole=0.823907,0.4843552,0.0016643 Quadrupole=19.755556,-0.0144125,-19.7411434,17.7598317,0.0905873,0.0141356 PG=C01 [X(C12H6N2)] 0 1.6644771593 1.6808623116 -0.00194791 0 0.9177587902 0.5739337697 -0.0019067835 0 -0.4475353112 0.3602409046 -0.0060118125 0 -2.4918214935 -0.7605040022 -0.0102281454 0 -3.2023804813 -1.990470721 -0.0098194487 0 -4.5747936143 -1.9677305802 -0.0143727018 0 -5.2983111781 -0.7369662711 -0.0195112712 0 -4.6507173503 0.4732723808 -0.0201582723 0 -3.2304438124 0.4959549055 -0.0156091624 0 -1.2569555893 1.7371328316 -0.0118216304 0 -0.4062336977 2.8261602502 -0.0114432355 0 0.9241195119 2.9402749582 -0.0072810785 0 2.74995357 1.6921734982 0.0016569113 0 -2.6377535334 -2.915558997 -0.0058752643 0 -5.1269091191 -2.9016464647 -0.0140399365 0 -6.3828487912 -0.7651886084 -0.0230151415 0 -5.1844225227 1.4165387104 -0.0240766987 0 1.4619165649 3.8832354668 -0.0076443196 0 -1.1607772308 -0.7283786495 -0.0059027555 0 -2.555029871 1.6433637064 -0.015957343