Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2+.a7.q2.m3 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 44 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 2 3 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;-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/phenazine-H2+.a7.q2.m3.gjf-173025/Gau-30620.inp" -scrdir="/temporal/zghida/phenazine-H2+.a7.q2.m3.gjf-173025/" chk=phenazine-H2+.a7.q2.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2+.a7.q2.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 7 14 8 15 9 16 20 11 20 12 17 18 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 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 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 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 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 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 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 19 5 5 19 19 5 9 4 4 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 12 12 3 3 10 10 10 10 19 19 5 5 9 9 9 9 19 19 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 6 8 20 8 20 3 3 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 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 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 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 240 A 240 A 434 240 738.2218646685 20 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01679 0.01682 0.01692 0.01692 0.01693 0.01698 0.01704 0.01922 0.01927 0.01992 0.01995 0.02112 0.02113 0.02183 0.02189 0.02317 0.02321 0.12065 0.15576 0.16000 0.16000 0.16000 0.16010 0.16493 0.17138 0.22087 0.22978 0.23448 0.23855 0.24902 0.25000 0.25048 0.33334 0.33630 0.33650 0.33679 0.33682 0.33683 0.33923 0.35800 0.38214 0.38853 0.40138 0.40461 0.41140 0.41614 0.42847 0.44979 0.45768 0.49312 0.50016 0.50315 0.51454 0.60493 -2.58491094e-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 2.57918 2.68099 2.05769 2.62405 2.84755 2.48957 2.62426 2.84735 2.48953 2.57938 2.68089 2.05768 2.63893 2.05427 2.69149 2.05256 2.48291 2.69142 2.48292 2.63882 2.05255 2.05427 2.02368 2.13580 2.12371 2.28719 1.93704 2.25965 2.08649 1.93733 2.25938 2.08648 2.28679 2.02386 2.13567 2.12365 2.10643 2.08067 2.09609 2.10820 2.11381 2.06118 2.10377 2.02472 2.15470 2.10383 2.02460 2.15475 2.10820 2.06116 2.11382 2.10643 2.08061 2.09615 2.13568 2.20840 -0.00002 -3.14148 0.00002 -3.14153 3.14148 -0.00008 0.00003 -3.14155 -0.00003 3.14157 3.14155 -0.00004 -3.14149 0.00012 0.00012 -3.14156 -0.00012 3.14157 3.14155 0.00006 3.14156 -0.00013 -0.00003 3.14140 -0.00007 3.14153 -3.14150 0.00010 0.00005 -3.14153 -3.14155 0.00005 0.00005 3.14153 -3.14155 -0.00007 0.00002 -3.14146 0.00003 -3.14154 -3.14157 0.00005 -0.00004 3.14156 -0.00002 3.14153 3.14154 -0.00009 0.00015 -0.00010 0.00000 0.00012 0.00003 -0.00011 0.00017 -0.00002 -0.00012 0.00021 -0.00013 -0.00000 0.00006 -0.00002 0.00002 -0.00001 -0.00015 0.00001 -0.00015 0.00003 -0.00001 -0.00002 0.00010 -0.00008 -0.00002 -0.00021 0.00013 -0.00002 -0.00011 0.00017 -0.00007 -0.00010 -0.00027 0.00012 -0.00009 -0.00003 0.00000 -0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00008 -0.00000 0.00008 -0.00007 -0.00002 0.00010 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00015 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 0.00048 -0.00040 0.00007 -0.00001 0.00101 -0.00011 0.00004 0.00096 -0.00012 0.00052 -0.00042 0.00007 0.00005 -0.00004 -0.00033 0.00012 -0.00014 -0.00034 -0.00014 0.00003 0.00012 -0.00004 0.00088 -0.00077 -0.00010 -0.00117 0.00067 -0.00023 -0.00044 0.00074 -0.00030 -0.00044 -0.00126 0.00092 -0.00080 -0.00011 -0.00022 0.00023 -0.00001 0.00032 -0.00025 -0.00007 -0.00049 0.00012 0.00037 -0.00048 0.00009 0.00038 0.00033 -0.00008 -0.00025 -0.00022 0.00022 0.00001 0.00061 0.00005 -0.00010 0.00012 0.00007 0.00011 -0.00014 -0.00010 0.00004 0.00007 0.00005 0.00009 0.00002 0.00007 0.00003 0.00006 -0.00005 -0.00019 -0.00008 -0.00001 0.00004 0.00011 0.00000 -0.00014 0.00018 -0.00005 -0.00016 -0.00016 0.00007 0.00007 0.00004 0.00001 0.00004 0.00002 0.00009 0.00001 0.00011 0.00003 0.00002 0.00010 -0.00006 -0.00009 -0.00011 -0.00014 -0.00010 -0.00006 0.00000 -0.00004 0.00003 -0.00001 0.00005 -0.00009 -0.00004 0.00033 -0.00034 -0.00013 0.00048 -0.00049 -0.00015 0.00019 -0.00016 -0.00004 0.00009 -0.00004 0.00024 -0.00010 -0.00025 0.00019 -0.00025 0.00003 -0.00011 -0.00003 -0.00005 0.00001 0.00004 -0.00012 0.00013 0.00016 -0.00029 0.00033 -0.00004 -0.00030 -0.00040 0.00008 -0.00008 -0.00000 0.00011 -0.00011 0.00000 -0.00003 0.00004 -0.00001 -0.00009 -0.00017 0.00026 -0.00005 -0.00025 0.00030 -0.00002 -0.00002 0.00005 0.00011 -0.00015 0.00005 0.00051 0.00050 0.00020 -0.00030 -0.00013 -0.00023 0.00036 0.00026 -0.00011 -0.00014 -0.00004 -0.00007 -0.00001 -0.00004 -0.00024 -0.00027 -0.00005 0.00029 0.00029 0.00004 -0.00001 -0.00026 0.00005 0.00042 -0.00025 0.00036 0.00032 0.00031 -0.00028 -0.00030 -0.00010 -0.00007 -0.00008 -0.00006 -0.00023 0.00004 -0.00025 0.00002 -0.00006 -0.00031 0.00008 0.00008 0.00011 0.00011 0.00020 0.00016 0.00001 0.00011 0.00001 0.00011 0.00054 -0.00049 0.00004 0.00032 0.00067 -0.00024 0.00052 0.00047 -0.00027 0.00072 -0.00058 0.00003 0.00015 -0.00008 -0.00009 0.00002 -0.00039 -0.00016 -0.00038 0.00006 0.00001 -0.00008 0.00083 -0.00077 -0.00007 -0.00129 0.00080 -0.00007 -0.00073 0.00107 -0.00033 -0.00074 -0.00167 0.00100 -0.00088 -0.00012 -0.00012 0.00012 -0.00000 0.00029 -0.00022 -0.00008 -0.00058 -0.00005 0.00063 -0.00053 -0.00016 0.00068 0.00030 -0.00010 -0.00020 -0.00012 0.00007 0.00005 0.00112 0.00055 0.00010 -0.00018 -0.00006 -0.00012 0.00022 0.00016 -0.00007 -0.00007 0.00001 0.00002 0.00001 0.00002 -0.00021 -0.00021 -0.00011 0.00010 0.00021 0.00003 0.00002 -0.00015 0.00005 0.00027 -0.00007 0.00030 0.00016 0.00014 -0.00021 -0.00023 -0.00006 -0.00006 -0.00004 -0.00004 -0.00014 0.00005 -0.00014 0.00005 -0.00004 -0.00022 0.00001 -0.00001 0.00000 -0.00003 0.00010 0.00011 0.00001 0.00007 0.00004 0.00010 2.57971 2.68049 2.05772 2.62437 2.84823 2.48934 2.62477 2.84782 2.48925 2.58009 2.68031 2.05771 2.63907 2.05419 2.69140 2.05258 2.48252 2.69126 2.48254 2.63888 2.05257 2.05419 2.02451 2.13503 2.12364 2.28590 1.93784 2.25958 2.08576 1.93840 2.25904 2.08574 2.28512 2.02486 2.13479 2.12354 2.10631 2.08078 2.09609 2.10849 2.11359 2.06110 2.10319 2.02467 2.15533 2.10331 2.02444 2.15544 2.10851 2.06106 2.11362 2.10631 2.08067 2.09620 2.13680 2.20895 0.00008 3.14153 -0.00005 3.14153 -3.14149 0.00008 -0.00005 3.14156 -0.00002 3.14159 3.14156 -0.00001 3.14149 -0.00009 0.00001 -3.14146 0.00008 -3.14158 3.14157 -0.00009 -3.14158 0.00014 -0.00010 -3.14148 0.00009 -3.14151 3.14148 -0.00013 -0.00001 -3.14159 -3.14159 0.00001 -0.00009 3.14158 3.14150 -0.00002 -0.00001 3.14151 0.00004 -3.14155 -3.14157 0.00002 0.00006 -3.14151 -0.00001 -3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000070 0.001703 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.288562e-06 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 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 7 14 8 15 9 16 20 11 20 12 17 18 1.3648 1.4187 1.0889 1.3886 1.5069 1.3174 1.3887 1.5068 1.3174 1.3649 1.4187 1.0889 1.3965 1.0871 1.4243 1.0862 1.3139 1.4242 1.3139 1.3964 1.0862 1.0871 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 12 1 2 2 10 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 115.9482 122.3722 121.6796 131.0462 110.9842 129.4686 119.5472 111.0007 129.4527 119.5466 131.0231 115.9587 122.3649 121.6764 120.6895 119.2135 120.097 120.7909 121.1123 118.0969 120.5371 116.0077 123.4552 120.5406 116.0011 123.4583 120.7912 118.0959 121.1129 120.6895 119.2099 120.1006 122.3654 126.5321 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0|-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 = 0.0001|-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 = 0.0002|-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 19 5 5 19 19 5 9 4 4 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 12 12 3 3 10 10 10 10 19 19 5 5 9 9 9 9 19 19 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 6 8 20 8 20 3 3 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 -0.0013 180.0065 0.0011 180.0034 -180.0067 -0.0043 0.0016 180.0025 -0.0017 179.9987 179.9975 -0.0021 180.006 0.0069 0.0068 -179.9982 -0.0071 -180.0011 179.9974 0.0033 -180.0021 -0.0075 -0.0015 -180.011 -0.0039 -180.0036 180.0055 0.0058 0.003 -179.9966 -179.9973 0.0031 0.0029 179.9965 180.0025 -0.0039 0.0014 180.0076 0.0017 -179.9969 -179.9987 0.0027 -0.002 -180.0016 -0.0014 -180.0038 179.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.949 1.0E-4 1.0E-4 -1.0E-4 1.0 0.949 0.3153 -0.0 -0.0534 -0.0096 0.063 -7.166 -1.293 8.46 -2.557 -0.462 3.019 -2.39 -0.431 2.822 10 C 13 0.8909 0.4542 0.0 -0.4542 0.8909 1.0E-4 0.0 -1.0E-4 1.0 -0.146 -0.1004 0.2464 -19.59 -13.473 33.063 -6.99 -4.808 11.798 -6.534 -4.494 11.029 11 C 13 0.9986 -0.0538 -1.0E-4 0.0538 0.9986 -2.0E-4 1.0E-4 2.0E-4 1.0 -0.0604 0.0171 0.0433 -8.103 2.292 5.812 -2.892 0.818 2.074 -2.703 0.764 1.939 12 C 13 1.0E-4 -4.0E-4 1.0 -0.0831 0.9965 5.0E-4 0.9965 0.0831 -1.0E-4 -0.0125 -0.0119 0.0244 -6.662 -6.361 13.023 -2.377 -2.27 4.647 -2.222 -2.122 4.344 13 H 1 -2.0E-4 -0.0014 1.0 0.0827 0.9966 0.0014 0.9966 -0.0827 1.0E-4 -0.0125 -0.012 0.0245 -6.681 -6.384 13.065 -2.384 -2.278 4.662 -2.229 -2.129 4.358 14 H 1 0.3922 0.9199 -0.0015 5.0E-4 0.0015 1.0 0.9199 -0.3922 1.0E-4 -0.0074 -0.0074 0.0148 -3.967 -3.933 7.9 -1.415 -1.403 2.819 -1.323 -1.312 2.635 15 H 1 0.9925 -0.122 1.0E-4 -1.0E-4 -0.0 1.0 0.122 0.9925 0.0 -0.018 -0.0024 0.0204 -9.581 -1.306 10.887 -3.419 -0.466 3.885 -3.196 -0.436 3.632 16 H 1 0.9925 0.1223 -0.0 0.0 -1.0E-4 1.0 -0.1223 0.9925 1.0E-4 -0.0179 -0.0024 0.0203 -9.537 -1.299 10.836 -3.403 -0.464 3.866 -3.181 -0.433 3.614 17 H 1 -0.3925 0.9198 -4.0E-4 -1.0E-4 4.0E-4 1.0 0.9198 0.3925 -1.0E-4 -0.0074 -0.0073 0.0148 -3.963 -3.92 7.883 -1.414 -1.399 2.813 -1.322 -1.308 2.63 18 H 1 4.0E-4 1.0 -1.0E-4 1.0 -4.0E-4 0.0 -0.0 1.0E-4 1.0 -0.5539 0.0749 0.479 -21.362 2.889 18.473 -7.623 1.031 6.592 -7.126 0.964 6.162 19 N 14 0.0003 1.6617 -0.0005 1.6617 33.9357 -53.6303 -74.5132 -0.0108 0.0003 0.0003 65.3383 -22.2277 -43.1106 -0.0108 0.0003 0.0003 0.0285 24.6805 0.0001 0.0121 2.9300 -0.0162 -0.0069 0.4016 -0.0013 0.0023 -957.3396 -518.9988 -71.3000 -0.0966 0.0055 -0.0607 0.0020 0.0003 0.0002 -348.1413 -500.4567 -113.9279 0.0047 0.0020 -0.0007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -569.4945586 2.379662 0. 2.018923 1.476E-9 1.372E-4 31.862612,0.1885488,-32.0511608,28.4393551,0.1437364,0.0076234 C01 [X(C12H6N2)] -0.3312056 0.56364 -0.0030117 -0.000135371 0.000301418 -0.000011205 0.000180382 -0.000326081 0.000005582 -0.000005712 -0.000000099 0.000003020 -0.000048882 0.000131305 0.000012924 0.000273266 -0.000425851 0.000000582 -0.000263706 0.000327057 -0.000013819 -0.000062695 -0.000172804 0.000003266 0.000032269 -0.000042448 0.000004239 0.000161937 0.000296251 -0.000007654 -0.000333833 0.000088635 0.000000193 0.000045490 -0.000063767 0.000003666 0.000122419 -0.000012598 -0.000000468 0.000000406 -0.000025642 0.000004674 0.000025704 -0.000013118 0.000006333 0.000023592 -0.000002878 0.000000564 -0.000000244 -0.000008427 -0.000000837 0.000006703 -0.000005821 -0.000001894 -0.000004313 -0.000024276 0.000001833 -0.000144233 0.000209497 -0.000010380 0.000126823 -0.000230354 -0.000000621 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:1.6709,1.7308,-.002;.9413,.5773,-.0012;-.4311,.3664,-.0054;-2.4213,-.8035,-.009;-3.2728,-1.9004,-.0089;-4.6356,-1.9766,-.0135;-5.3269,-.7378,-.0197;-4.6255,.4697,-.0206;-3.2013,.4857,-.0155;-1.1781,1.6751,-.0118;-.4716,2.9117,-.0129;.9246,2.9373,-.0081;2.7598,1.7319,.0017;-5.1663,-2.9275,-.0128;-6.4139,-.7368,-.0236;-5.1477,1.4221,-.0252;-1.0498,3.8312,-.0175;1.4524,3.8876,-.0091;-1.1044,-.766,-.0044;-2.4893,1.5899,-.0162; Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2+.a7.q2.m3 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:1.6709,1.7308,-.002;.9413,.5773,-.0012;-.4311,.3664,-.0054;-2.4213,-.8035,-.009;-3.2728,-1.9004,-.0089;-4.6356,-1.9766,-.0135;-5.3269,-.7378,-.0197;-4.6255,.4697,-.0206;-3.2013,.4857,-.0155;-1.1781,1.6751,-.0118;-.4716,2.9117,-.0129;.9246,2.9373,-.0081;2.7598,1.7319,.0017;-5.1663,-2.9275,-.0128;-6.4139,-.7368,-.0236;-5.1477,1.4221,-.0252;-1.0498,3.8312,-.0175;1.4524,3.8876,-.0091;-1.1044,-.766,-.0044;-2.4893,1.5899,-.0162; phenazine-H2+.a7.q2.m3 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 7 14 8 15 9 16 20 11 20 12 17 18 1.3648 1.4187 1.0889 1.3886 1.5069 1.3174 1.3887 1.5068 1.3174 1.3649 1.4187 1.0889 1.3965 1.0871 1.4243 1.0862 1.3139 1.4242 1.3139 1.3964 1.0862 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 115.9482 122.3722 121.6796 131.0462 110.9842 129.4686 119.5472 111.0007 129.4527 119.5466 131.0231 115.9587 122.3649 121.6764 120.6895 119.2135 120.097 120.7909 121.1123 118.0969 120.5371 116.0077 123.4552 120.5406 116.0011 123.4583 120.7912 118.0959 121.1129 120.6895 119.2099 120.1006 122.3654 126.5321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 5 5 19 19 5 9 4 4 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 12 12 3 3 10 10 10 10 19 19 5 5 9 9 9 9 19 19 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 6 8 20 8 20 3 3 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.0013 -179.9935 0.0011 -179.9966 179.9933 -0.0043 0.0016 -179.9975 -0.0017 179.9987 179.9975 -0.0021 -179.994 0.0069 0.0068 -179.9982 -0.0071 179.9989 179.9974 0.0033 179.9979 -0.0075 -0.0015 179.989 -0.0039 179.9964 -179.9945 0.0058 0.003 -179.9966 -179.9973 0.0031 0.0029 179.9965 -179.9975 -0.0039 0.0014 -179.9924 0.0017 -179.9969 -179.9987 0.0027 -0.002 179.9984 -0.0014 179.9962 179.9972 -0.0052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.18811 0.00925 0.01279 0.01304 0.01363 0.01538 0.01574 0.01576 0.02124 0.02279 0.02351 0.02437 0.02466 0.02670 0.02750 0.02831 0.03106 0.03135 0.10440 0.10468 0.10944 0.11279 0.12087 0.12094 0.12711 0.14431 0.14734 0.15313 0.15837 0.17040 0.17310 0.18856 0.19883 0.26115 0.27444 0.27796 0.30570 0.34232 0.35650 0.35772 0.36088 0.36267 0.36373 0.36497 0.36580 0.39744 0.40456 0.41902 0.42940 0.48295 0.50134 0.51614 0.56649 0.63642 Angle between quadratic step and forces= 21.32 degrees. 1 2 0.00045509 0.00000069 0.00000025 0.00000008 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 2.57918 2.68099 2.05769 2.62405 2.84755 2.48957 2.62426 2.84735 2.48953 2.57938 2.68089 2.05768 2.63893 2.05427 2.69149 2.05256 2.48291 2.69142 2.48292 2.63882 2.05255 2.05427 2.02368 2.13580 2.12371 2.28719 1.93704 2.25965 2.08649 1.93733 2.25938 2.08648 2.28679 2.02386 2.13567 2.12365 2.10643 2.08067 2.09609 2.10820 2.11381 2.06118 2.10377 2.02472 2.15470 2.10383 2.02460 2.15475 2.10820 2.06116 2.11382 2.10643 2.08061 2.09615 2.13568 2.20840 -0.00002 -3.14148 0.00002 -3.14153 3.14148 -0.00008 0.00003 -3.14155 -0.00003 3.14157 3.14155 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2.02461 2.13496 2.12362 2.28562 1.93804 2.25952 2.08563 1.93857 2.25898 2.08564 2.28488 2.02491 2.13475 2.12352 2.10642 2.08072 2.09605 2.10838 2.11368 2.06113 2.10321 2.02454 2.15543 2.10331 2.02431 2.15557 2.10839 2.06110 2.11370 2.10641 2.08063 2.09614 2.13704 2.20921 -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 -0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000070 0.001919 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.607923e-06 6-31G(d,p) (6D, 7F) 240 A 240 A 240 434 240 46 44 746.2926332142 20 20 20 1.00e+00 60 F 0.000000 1.364842 0.000000 2.505993 1.388587 0.000000 4.813346 3.635072 2.308532 0.000000 6.134017 4.888601 3.635090 1.388696 0.000000 7.315576 6.133969 4.813316 2.505959 1.364947 0.000000 7.420447 6.404718 5.018749 2.906364 2.360277 1.418665 0.000000 6.421437 5.567891 4.195641 2.545514 2.728993 2.446419 1.396460 0.000000 5.028794 4.143679 2.772748 1.506753 2.387162 2.849622 2.452542 1.424275 0.000000 2.849585 2.386929 1.506861 2.772834 4.143917 5.028878 4.799395 3.652005 2.346904 0.000000 2.446418 2.728748 2.545622 4.195691 5.568092 6.421488 6.073946 4.818516 3.651994 1.424238 0.000000 1.418717 2.360097 2.906446 5.018777 6.404838 7.420455 7.251707 6.073891 4.799321 2.452468 1.396406 0.000000 1.088881 2.154037 3.470808 5.768150 7.041761 8.273208 8.455406 7.492360 6.089975 3.938331 3.440027 2.195677 0.000000 8.273232 7.041767 5.768137 3.470803 2.154055 1.088877 2.195592 3.440011 3.938364 6.090069 7.492417 8.455430 9.194150 0.000000 8.453047 7.471785 6.083704 3.993251 3.349750 2.167883 1.087073 2.157390 3.437375 5.764638 6.973040 8.206896 9.500118 2.521116 0.000000 6.825607 6.147409 4.833299 3.519485 3.815048 3.437144 2.167339 1.086168 2.159973 3.977636 4.907644 6.258474 7.913571 4.349668 2.502853 0.000000 3.437152 3.814799 3.519579 4.833324 6.147631 6.825646 6.258528 4.907643 3.977634 2.159926 1.086165 2.167295 4.349703 7.913609 7.045615 4.753581 0.000000 2.167892 3.349570 3.993332 6.083744 7.471927 8.453078 8.206934 6.973027 5.764603 3.437327 2.157380 1.087074 2.521165 9.500160 9.124986 7.045612 2.502866 0.000000 3.733106 2.447338 1.317424 1.317401 2.447256 3.733019 4.222583 3.731627 2.442044 2.442167 3.731733 4.222684 4.601241 4.601183 5.309642 4.597407 4.597488 5.309744 0.000000 4.162567 3.576961 2.394344 2.394330 3.577197 4.162598 3.670180 2.412090 1.313897 1.313906 2.412100 3.670135 5.250983 5.251012 4.562525 2.663731 2.663738 4.562522 2.732759 0.000000 C12H6N2(2+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:3.6578,-.7402,-.0001;2.4443,-1.3648,-.0001;1.1542,-.851,0;-1.1543,-.851,0;-2.4443,-1.365,.0001;-3.6578,-.7401,0;-3.6258,.6782,-.0001;-2.4092,1.3637,0;-1.1734,.6557,.0001;1.1735,.6557,0;2.4093,1.3637,0;3.6259,.6782,0;4.597,-1.291,-.0002;-4.5971,-1.2909,-.0002;-4.5625,1.23,-.0002;-2.3767,2.4494,0;2.3768,2.4494,.0001;4.5625,1.2299,-.0001;-.0001,-1.486,.0001;0,1.2467,.0001; 2.3805585 0.4678161 0.3909821 1 -569.494558591 2.3797 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= 2.79D-14 1.59D-09 XBig12= 6.34D+03 5.59D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.79D-14 1.59D-09 XBig12= 2.32D+03 1.12D+01. 60 vectors produced by pass 2 Test12= 2.79D-14 1.59D-09 XBig12= 1.12D+02 3.00D+00. 60 vectors produced by pass 3 Test12= 2.79D-14 1.59D-09 XBig12= 1.90D+00 3.81D-01. 60 vectors produced by pass 4 Test12= 2.79D-14 1.59D-09 XBig12= 9.45D-03 1.41D-02. 60 vectors produced by pass 5 Test12= 2.79D-14 1.59D-09 XBig12= 7.50D-05 1.10D-03. 58 vectors produced by pass 6 Test12= 2.79D-14 1.59D-09 XBig12= 3.76D-07 8.11D-05. 34 vectors produced by pass 7 Test12= 2.79D-14 1.59D-09 XBig12= 1.08D-09 4.19D-06. 3 vectors produced by pass 8 Test12= 2.79D-14 1.59D-09 XBig12= 2.91D-12 2.41D-07. 3 vectors produced by pass 9 Test12= 2.79D-14 1.59D-09 XBig12= 8.54D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 458 with 63 vectors. Isotropic polarizability for W= 0.000000 179.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.504 -0.007 130.195 -0.000 0.000 42.473 1174.312 -0.280 333.778 -0.006 0.001 68.007 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 0.00104 0.31293 -0.00076 -0.00080 0.31372 0.00107 0.03185 0.01118 0.03028 0.03027 0.01110 0.03182 0.00966 0.00968 0.00085 -0.00545 -0.00544 0.00084 -0.00158 -0.04615 0.58695 175.89918 -0.42998 -0.45166 176.34227 0.60423 17.90364 6.28312 17.02088 17.01459 6.23783 17.88838 21.59933 21.64498 1.89855 -12.17648 -12.16561 1.86860 -0.25451 -7.45595 0.20944 62.76520 -0.15343 -0.16116 62.92331 0.21561 6.38847 2.24197 6.07347 6.07123 2.22581 6.38302 7.70718 7.72347 0.67745 -4.34487 -4.34099 0.66676 -0.09082 -2.66047 0.19578 58.67365 -0.14343 -0.15066 58.82145 0.20155 5.97201 2.09582 5.67756 5.67546 2.08071 5.96692 7.20476 7.21999 0.63329 -4.06164 -4.05801 0.62330 -0.08490 -2.48704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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0.000126828 -0.000230336 -0.000000621 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:1.6709,1.7308,-.002;.9413,.5773,-.0012;-.4311,.3664,-.0054;-2.4213,-.8035,-.009;-3.2728,-1.9004,-.0089;-4.6356,-1.9766,-.0135;-5.3269,-.7378,-.0197;-4.6255,.4697,-.0206;-3.2013,.4857,-.0155;-1.1781,1.6751,-.0118;-.4716,2.9117,-.0129;.9246,2.9373,-.0081;2.7598,1.7319,.0017;-5.1663,-2.9275,-.0128;-6.4139,-.7368,-.0236;-5.1477,1.4221,-.0252;-1.0498,3.8312,-.0175;1.4524,3.8876,-.0091;-1.1044,-.766,-.0044;-2.4893,1.5899,-.0162; Gaussian 16 31-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:1.6709,1.7308,-.002;.9413,.5773,-.0012;-.4311,.3664,-.0054;-2.4213,-.8035,-.009;-3.2728,-1.9004,-.0089;-4.6356,-1.9766,-.0135;-5.3269,-.7378,-.0197;-4.6255,.4697,-.0206;-3.2013,.4857,-.0155;-1.1781,1.6751,-.0118;-.4716,2.9117,-.0129;.9246,2.9373,-.0081;2.7598,1.7319,.0017;-5.1663,-2.9275,-.0128;-6.4139,-.7368,-.0236;-5.1477,1.4221,-.0252;-1.0498,3.8312,-.0175;1.4524,3.8876,-.0091;-1.1044,-.766,-.0044;-2.4893,1.5899,-.0162; chk=phenazine-H2+.a7.q2.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2+.a7.q2.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a7.q2.m3.chk" Charge = 2 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 46 44 746.2926332142 20 20 20 1.00e+00 60 F 0.000000 1.364842 0.000000 2.505993 1.388587 0.000000 4.813346 3.635072 2.308532 0.000000 6.134017 4.888601 3.635090 1.388696 0.000000 7.315576 6.133969 4.813316 2.505959 1.364947 0.000000 7.420447 6.404718 5.018749 2.906364 2.360277 1.418665 0.000000 6.421437 5.567891 4.195641 2.545514 2.728993 2.446419 1.396460 0.000000 5.028794 4.143679 2.772748 1.506753 2.387162 2.849622 2.452542 1.424275 0.000000 2.849585 2.386929 1.506861 2.772834 4.143917 5.028878 4.799395 3.652005 2.346904 0.000000 2.446418 2.728748 2.545622 4.195691 5.568092 6.421488 6.073946 4.818516 3.651994 1.424238 0.000000 1.418717 2.360097 2.906446 5.018777 6.404838 7.420455 7.251707 6.073891 4.799321 2.452468 1.396406 0.000000 1.088881 2.154037 3.470808 5.768150 7.041761 8.273208 8.455406 7.492360 6.089975 3.938331 3.440027 2.195677 0.000000 8.273232 7.041767 5.768137 3.470803 2.154055 1.088877 2.195592 3.440011 3.938364 6.090069 7.492417 8.455430 9.194150 0.000000 8.453047 7.471785 6.083704 3.993251 3.349750 2.167883 1.087073 2.157390 3.437375 5.764638 6.973040 8.206896 9.500118 2.521116 0.000000 6.825607 6.147409 4.833299 3.519485 3.815048 3.437144 2.167339 1.086168 2.159973 3.977636 4.907644 6.258474 7.913571 4.349668 2.502853 0.000000 3.437152 3.814799 3.519579 4.833324 6.147631 6.825646 6.258528 4.907643 3.977634 2.159926 1.086165 2.167295 4.349703 7.913609 7.045615 4.753581 0.000000 2.167892 3.349570 3.993332 6.083744 7.471927 8.453078 8.206934 6.973027 5.764603 3.437327 2.157380 1.087074 2.521165 9.500160 9.124986 7.045612 2.502866 0.000000 3.733106 2.447338 1.317424 1.317401 2.447256 3.733019 4.222583 3.731627 2.442044 2.442167 3.731733 4.222684 4.601241 4.601183 5.309642 4.597407 4.597488 5.309744 0.000000 4.162567 3.576961 2.394344 2.394330 3.577197 4.162598 3.670180 2.412090 1.313897 1.313906 2.412100 3.670135 5.250983 5.251012 4.562525 2.663731 2.663738 4.562522 2.732759 0.000000 C12H6N2(2+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:3.6578,-.7402,-.0001;2.4443,-1.3648,-.0001;1.1542,-.851,0;-1.1543,-.851,0;-2.4443,-1.365,.0001;-3.6578,-.7401,0;-3.6258,.6782,-.0001;-2.4092,1.3637,0;-1.1734,.6557,.0001;1.1735,.6557,0;2.4093,1.3637,0;3.6259,.6782,0;4.597,-1.291,-.0002;-4.5971,-1.2909,-.0002;-4.5625,1.23,-.0002;-2.3767,2.4494,0;2.3768,2.4494,.0001;4.5625,1.2299,-.0001;-.0001,-1.486,.0001;0,1.2467,.0001; 2.3805585 0.4678161 0.3909821 16 -569.649110024 2.3752 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 0.00321 0.29556 0.00336 0.00332 0.29629 0.00323 0.03144 -0.00182 0.03536 0.03536 -0.00184 0.03141 0.00941 0.00943 0.00098 -0.00490 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0.60947 0.62013 0.62317 0.62713 0.63057 0.65485 0.65752 0.66688 0.67462 0.67623 0.67754 0.68668 0.69106 0.69377 0.70173 0.72013 0.73997 0.75011 0.75754 0.79734 0.81379 0.81496 0.83753 0.84372 0.85334 0.86730 0.89013 0.89251 0.89660 0.90450 0.92090 0.92847 0.93405 0.94258 0.94980 0.95512 0.96684 0.97378 0.98003 0.99613 1.00167 1.00595 1.01170 1.01865 1.02529 1.03364 1.04371 1.05223 1.05489 1.06433 1.07818 1.08251 1.10024 1.11349 1.11881 1.12153 1.12609 1.14084 1.15349 1.16174 1.17676 1.18631 1.20091 1.20250 1.20866 1.21079 1.21394 1.21464 1.22612 1.23257 1.23388 1.24623 1.25677 1.26941 1.27116 1.29487 1.29919 1.31727 1.35943 1.36427 1.37101 1.37792 1.38615 1.39700 1.40334 1.40845 1.40939 1.42107 1.42939 1.46213 1.48089 1.49680 1.49925 1.50622 1.51446 1.56621 1.58966 1.59760 1.60653 1.60997 1.62299 1.62997 1.65395 1.65993 1.67601 1.67862 1.68785 1.70085 1.70469 1.72081 1.72140 1.72346 1.73019 1.73495 1.76069 1.78437 1.79923 1.81784 1.84845 1.87026 1.89592 1.93354 1.95865 1.96238 1.96384 1.96893 2.00916 2.01257 2.02472 2.03080 2.05835 2.06874 2.08219 2.08941 2.09435 2.10993 2.16961 2.19171 2.20906 2.22499 2.22919 2.24192 2.24898 2.26108 2.27310 2.30220 2.31065 2.34420 2.35759 2.36744 2.37623 2.38050 2.42340 2.42389 2.42917 2.43335 2.43521 2.43967 2.45680 2.46682 2.46840 2.47707 2.47876 2.48938 2.50250 2.51674 2.53362 2.53822 2.55190 2.55383 2.55633 2.57462 2.59422 2.61770 2.62246 2.62733 2.63197 2.64021 2.64761 2.65475 2.67667 2.69496 2.69654 2.70503 2.72375 2.73029 2.73759 2.75442 2.76244 2.77239 2.78303 2.78334 2.79666 2.79885 2.83328 2.83596 2.84058 2.85037 2.89007 2.89747 2.90512 2.91467 2.93417 2.93804 2.94421 2.95887 2.96628 2.97323 2.97960 2.99123 3.00114 3.02482 3.03729 3.03949 3.05048 3.06318 3.07531 3.08276 3.10116 3.16443 3.17248 3.18523 3.19956 3.20411 3.20646 3.22130 3.25771 3.26255 3.27314 3.28396 3.33326 3.33820 3.34503 3.35296 3.36354 3.37694 3.38814 3.40084 3.42589 3.42864 3.44180 3.46102 3.46636 3.47286 3.48276 3.49551 3.51245 3.54307 3.57487 3.61390 3.61565 3.62071 3.63814 3.65953 3.66501 3.69172 3.69281 3.70560 3.74394 3.76745 3.77981 3.78336 3.81999 3.83243 3.84288 3.87965 3.89706 3.90960 3.94170 3.94476 3.97022 3.99209 4.05438 4.06234 4.06590 4.07526 4.08908 4.09811 4.11149 4.11259 4.12986 4.15336 4.16412 4.17367 4.19486 4.20929 4.21419 4.25052 4.26915 4.29071 4.29113 4.33528 4.33831 4.35616 4.35794 4.36874 4.41314 4.43673 4.47019 4.47304 4.49029 4.55504 4.57062 4.59339 4.63152 4.63342 4.63944 4.65145 4.69582 4.70489 4.76301 4.77197 4.80683 4.82627 4.93903 5.04792 5.10722 5.11136 5.12505 5.32160 5.35141 5.36187 5.43349 5.46085 5.52372 5.53887 5.54941 5.64629 5.89786 6.06853 6.08160 6.19701 6.27614 6.56602 6.70519 6.71044 6.76490 6.77033 6.80936 6.82534 6.86219 6.86774 6.87320 6.87975 6.88938 6.90131 6.91536 6.92764 6.99223 6.99882 7.03024 7.07909 7.09130 7.09897 7.13553 7.13663 7.14692 7.16617 7.17237 7.17740 7.19914 7.22125 7.23874 7.24681 7.24933 7.26488 7.31820 7.31855 7.37035 7.38258 7.47202 7.47243 7.47748 7.49022 7.49768 7.56287 7.57856 7.62553 7.66141 7.73842 7.76062 7.79043 7.79466 7.80993 7.90365 7.92398 7.96355 7.97990 8.04559 8.06954 8.08051 8.08195 8.10041 8.10058 8.10118 8.14014 8.14168 8.19572 8.20939 8.28442 8.32538 8.37574 8.43704 8.52361 8.83454 8.89428 9.15730 9.18286 9.33643 9.34464 9.43572 9.44681 9.96086 10.04108 10.06071 10.16365 10.34800 10.43570 10.80112 10.83777 10.93377 11.25985 24.36149 24.46504 24.71350 24.79966 25.02914 25.05696 25.22398 25.23015 25.44320 25.45070 25.62327 25.62725 35.96326 36.12745 3-A. 2.0E-4 -2.0E-4 1.0 -0.6929 0.7211 2.0E-4 0.7211 0.6929 0.0 -0.0388 -0.0243 0.0631 -5.206 -3.261 8.467 -1.858 -1.164 3.021 -1.737 -1.088 2.824 1 C 13 1.0 -0.0033 -0.0 0.0 -1.0E-4 1.0 0.0033 1.0 1.0E-4 -0.6162 -0.099 0.7152 -82.687 -13.29 95.977 -29.505 -4.742 34.247 -27.581 -4.433 32.014 2 C 13 0.136 0.9907 7.0E-4 -0.0 -7.0E-4 1.0 0.9907 -0.136 -1.0E-4 -0.0857 -0.0817 0.1675 -11.502 -10.969 22.47 -4.104 -3.914 8.018 -3.837 -3.659 7.495 3 C 13 -0.1373 0.9905 -0.0036 -5.0E-4 0.0036 1.0 0.9905 0.1373 0.0 -0.0855 -0.082 0.1675 -11.478 -10.999 22.476 -4.096 -3.925 8.02 -3.829 -3.669 7.497 4 C 13 1.0 0.0029 0.0 -0.0 0.0 1.0 -0.0029 1.0 -0.0 -0.6179 -0.0991 0.7169 -82.911 -13.296 96.207 -29.585 -4.744 34.329 -27.656 -4.435 32.091 5 C 13 1.0E-4 2.0E-4 1.0 0.6933 0.7207 -3.0E-4 0.7207 -0.6933 1.0E-4 -0.0386 -0.0245 0.0631 -5.179 -3.289 8.468 -1.848 -1.174 3.022 -1.728 -1.097 2.825 6 C 13 0.999 0.0451 1.0E-4 -0.0451 0.999 -3.0E-4 -1.0E-4 3.0E-4 1.0 -0.067 0.0171 0.0499 -8.989 2.292 6.697 -3.208 0.818 2.39 -2.998 0.765 2.234 7 C 13 0.8879 -0.46 1.0E-4 0.46 0.8879 0.0 -1.0E-4 0.0 1.0 -0.1577 -0.1103 0.2679 -21.155 -14.8 35.955 -7.549 -5.281 12.83 -7.057 -4.937 11.993 8 C 13 0.3206 0.9472 1.0E-4 -1.0E-4 -1.0E-4 1.0 0.9472 -0.3206 1.0E-4 -0.0576 -0.0106 0.0682 -7.728 -1.425 9.153 -2.758 -0.509 3.266 -2.578 -0.475 3.053 9 C 13 -0.3188 0.9478 1.0E-4 1.0E-4 -1.0E-4 1.0 0.9478 0.3188 -0.0 -0.058 -0.0104 0.0684 -7.787 -1.397 9.184 -2.779 -0.498 3.277 -2.598 -0.466 3.063 10 C 13 0.8875 0.4609 0.0 -0.4609 0.8875 1.0E-4 0.0 -1.0E-4 1.0 -0.157 -0.1096 0.2667 -21.069 -14.714 35.782 -7.518 -5.25 12.768 -7.028 -4.908 11.936 11 C 13 0.999 -0.0449 -1.0E-4 0.0449 0.999 -2.0E-4 1.0E-4 2.0E-4 1.0 -0.0669 0.0169 0.0501 -8.984 2.262 6.722 -3.206 0.807 2.398 -2.997 0.755 2.242 12 C 13 -0.0797 0.9968 -3.0E-4 1.0E-4 3.0E-4 1.0 0.9968 0.0797 -1.0E-4 -0.0126 -0.0119 0.0245 -6.71 -6.372 13.082 -2.394 -2.274 4.668 -2.238 -2.125 4.364 13 H 1 0.0793 0.9969 -0.0013 -0.0 0.0013 1.0 0.9969 -0.0793 1.0E-4 -0.0126 -0.012 0.0246 -6.735 -6.392 13.127 -2.403 -2.281 4.684 -2.247 -2.132 4.379 14 H 1 0.3848 0.923 -2.0E-4 -0.0 3.0E-4 1.0 0.923 -0.3848 1.0E-4 -0.0076 -0.0071 0.0147 -4.063 -3.783 7.846 -1.45 -1.35 2.8 -1.355 -1.262 2.617 15 H 1 0.993 -0.1178 1.0E-4 -1.0E-4 -0.0 1.0 0.1178 0.993 0.0 -0.0185 -0.0021 0.0206 -9.847 -1.125 10.972 -3.514 -0.401 3.915 -3.285 -0.375 3.66 16 H 1 0.993 0.1181 -0.0 0.0 -1.0E-4 1.0 -0.1181 0.993 1.0E-4 -0.0184 -0.0021 0.0205 -9.799 -1.118 10.917 -3.496 -0.399 3.895 -3.268 -0.373 3.641 17 H 1 -0.3851 0.9229 -0.0 1.0E-4 0.0 1.0 0.9229 0.3851 -1.0E-4 -0.0076 -0.0071 0.0147 -4.059 -3.769 7.828 -1.448 -1.345 2.793 -1.354 -1.257 2.611 18 H 1 5.0E-4 1.0 -1.0E-4 1.0 -5.0E-4 0.0 -0.0 1.0E-4 1.0 -0.599 0.0763 0.5228 -23.104 2.942 20.161 -8.244 1.05 7.194 -7.707 0.981 6.725 19 N 14 0.0003 1.6074 -0.0005 1.6074 34.2387 -53.7196 -75.0325 -0.0118 0.0003 0.0003 65.7432 -22.2151 -43.5281 -0.0118 0.0003 0.0003 0.0262 24.4837 0.0001 0.0128 2.7152 -0.0160 -0.0073 0.4635 -0.0012 0.0023 -957.0188 -525.4682 -75.5892 -0.1033 0.0057 -0.0683 0.0020 0.0004 0.0002 -350.1883 -504.5292 -115.4279 0.0045 0.0020 -0.0018 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS11 ZGHIDA 2020-01-31T00:00:00.000 0 phenazine-H2+.a7.q2.m3 2 3 Version=EM64L-G16RevB.01 State=3-A HF=-569.64911 S2=2.375184 S2-1=0. S2A=2.018542 RMSD=7.730e-09 Dipole=-0.3203964,0.5452201,-0.0029137 Quadrupole=32.089361,0.272185,-32.361546,28.5664472,0.1452791,0.0069246 PG=C01 [X(C12H6N2)] 0 1.670895026 1.7307883615 -0.0020217393 0 0.9413438403 0.577294904 -0.0012412965 0 -0.4311333521 0.3664322559 -0.0054089954 0 -2.4212770438 -0.803453612 -0.0090448098 0 -3.2728363692 -1.9004144753 -0.0088672849 0 -4.6356452926 -1.9766468215 -0.0135452384 0 -5.3268795902 -0.7377897508 -0.0196586873 0 -4.6254746902 0.4697405718 -0.0205900579 0 -3.201297827 0.4856665092 -0.0154932596 0 -1.1781283887 1.675090943 -0.0118117066 0 -0.4715895997 2.9117216083 -0.0129067355 0 0.924573463 2.9373227113 -0.0081185643 0 2.7597690224 1.7319355066 0.0016584806 0 -5.1662612085 -2.927488326 -0.0128215287 0 -6.4139450309 -0.7367821233 -0.0236304065 0 -5.1476894767 1.4221224264 -0.0252013804 0 -1.049780859 3.8311926982 -0.0175408748 0 1.4524347337 3.8876340184 -0.0090746094 0 -1.1044177037 -0.7659521861 -0.0044490412 0 -2.489262653 1.5899001804 -0.0161572641