Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2+.a4.q1.m2 EM64L-G16RevB.01 30-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;-.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+.a4.q1.m2.gjf-172777/Gau-28761.inp" -scrdir="/temporal/zghida/phenazine-H2+.a4.q1.m2.gjf-172777/" chk=phenazine-H2+.a4.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+.a4.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 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 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 1.1005 1.4258 1.1 1.3646 1.1 1.4328 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 4 6 5 5 7 6 6 8 7 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 5 5 6 6 6 7 7 7 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 14 14 7 15 15 8 16 16 9 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 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 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 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 16 7 7 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 4 4 5 5 5 5 6 6 6 6 7 7 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 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 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 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 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 179.9308 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 -179.9728 -0.0283 -179.9193 -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 434 240 738.1894398313 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) 0.01678 0.01682 0.01692 0.01692 0.01695 0.01697 0.01704 0.01925 0.01929 0.01995 0.01997 0.02116 0.02118 0.02180 0.02188 0.02320 0.02324 0.12059 0.15461 0.16000 0.16000 0.16000 0.16011 0.16237 0.18527 0.22086 0.22921 0.23435 0.23968 0.24882 0.25000 0.25164 0.32760 0.33630 0.33662 0.33682 0.33682 0.33700 0.34026 0.35742 0.38447 0.38826 0.40259 0.40827 0.41137 0.41172 0.42751 0.44991 0.47336 0.49813 0.50022 0.50205 0.51412 0.61107 -2.85488385e-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 2.53471 2.72239 2.05214 2.62600 2.84618 2.48807 2.69718 2.84618 2.48311 2.58302 2.04768 2.72239 2.05070 2.53471 2.05214 2.62600 2.48807 2.69718 2.48311 2.58302 2.04768 2.05070 2.02766 2.14521 2.11032 2.27668 1.94637 2.27634 2.06048 2.09700 2.14290 2.04329 2.10950 2.04685 2.12684 2.10917 2.10580 2.06822 2.02766 2.11032 2.14520 2.27667 1.94637 2.06048 2.27633 2.09700 2.04328 2.14290 2.10950 2.04685 2.12683 2.10917 2.06822 2.10580 2.17942 2.17942 0.00007 3.14157 -0.00009 3.14156 3.14158 0.00005 0.00004 3.14154 -0.00012 3.14155 3.14156 0.00004 -3.14150 -0.00001 0.00013 -3.14147 -3.14153 0.00006 -0.00015 3.14157 3.14150 0.00004 -3.14156 -0.00003 0.00002 3.14156 -3.14158 -0.00004 -0.00012 3.14156 3.14153 0.00002 0.00008 3.14158 0.00005 3.14150 -0.00001 -3.14144 0.00009 -3.14151 -3.14157 0.00001 -0.00003 -3.14154 0.00002 3.14154 -3.14157 -0.00004 0.00014 -0.00024 0.00001 0.00015 -0.00002 -0.00002 -0.00004 -0.00002 -0.00021 0.00012 -0.00003 -0.00024 -0.00003 0.00013 0.00001 0.00015 -0.00002 -0.00004 -0.00021 0.00012 -0.00003 -0.00003 0.00010 -0.00011 0.00001 -0.00021 0.00013 -0.00008 -0.00006 -0.00007 0.00012 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00006 0.00003 0.00010 0.00001 -0.00011 -0.00021 0.00013 -0.00006 -0.00008 -0.00007 -0.00005 0.00012 0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00006 0.00011 0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00039 -0.00091 0.00007 -0.00036 0.00089 -0.00020 -0.00044 0.00089 -0.00005 0.00034 0.00012 -0.00091 -0.00005 0.00039 0.00007 -0.00036 -0.00020 -0.00044 -0.00005 0.00034 0.00012 -0.00005 0.00084 -0.00091 0.00007 -0.00107 0.00068 -0.00031 -0.00036 -0.00046 0.00038 0.00007 0.00012 0.00013 -0.00024 -0.00010 -0.00025 0.00035 0.00084 0.00007 -0.00091 -0.00107 0.00067 -0.00036 -0.00031 -0.00046 0.00007 0.00038 0.00012 0.00012 -0.00024 -0.00010 0.00034 -0.00024 0.00029 0.00029 0.00007 -0.00001 -0.00012 -0.00012 -0.00005 -0.00005 0.00004 -0.00010 -0.00010 0.00002 0.00002 0.00014 0.00006 -0.00009 -0.00009 0.00003 -0.00022 -0.00009 -0.00004 0.00010 0.00008 0.00022 0.00003 -0.00009 0.00017 0.00008 0.00004 -0.00005 -0.00012 -0.00001 -0.00002 0.00008 -0.00003 -0.00014 0.00010 -0.00006 -0.00017 -0.00000 0.00005 0.00006 -0.00007 -0.00007 -0.00000 0.00012 0.00006 0.00007 0.00005 0.00006 0.00015 -0.00013 0.00000 0.00070 -0.00037 0.00027 0.00011 -0.00037 -0.00047 0.00007 -0.00016 -0.00013 -0.00003 0.00015 -0.00000 0.00070 0.00027 0.00011 -0.00047 0.00007 -0.00016 -0.00003 -0.00000 -0.00017 0.00017 -0.00028 0.00017 -0.00006 -0.00011 -0.00003 0.00039 -0.00036 0.00000 0.00014 -0.00014 0.00015 -0.00025 0.00010 -0.00000 0.00017 -0.00017 -0.00028 0.00017 -0.00011 -0.00006 -0.00003 -0.00036 0.00039 0.00000 0.00014 -0.00014 0.00015 0.00010 -0.00025 0.00047 0.00047 -0.00015 0.00012 0.00028 0.00017 0.00002 -0.00009 -0.00014 0.00023 0.00031 0.00003 -0.00001 -0.00029 -0.00024 0.00015 -0.00011 -0.00022 0.00020 0.00008 0.00031 -0.00010 0.00002 -0.00039 -0.00012 0.00018 -0.00024 -0.00002 -0.00011 0.00010 0.00034 0.00005 0.00014 -0.00016 -0.00011 0.00020 -0.00021 0.00027 0.00026 -0.00024 -0.00021 -0.00021 0.00009 0.00010 0.00007 -0.00022 -0.00010 0.00001 -0.00010 0.00001 0.00054 -0.00104 0.00007 0.00035 0.00053 0.00007 -0.00033 0.00053 -0.00052 0.00041 -0.00004 -0.00104 -0.00008 0.00054 0.00007 0.00035 0.00007 -0.00033 -0.00052 0.00041 -0.00004 -0.00008 0.00083 -0.00108 0.00024 -0.00136 0.00084 -0.00037 -0.00047 -0.00048 0.00077 -0.00029 0.00012 0.00027 -0.00039 0.00005 -0.00050 0.00045 0.00083 0.00024 -0.00108 -0.00136 0.00084 -0.00047 -0.00037 -0.00048 -0.00029 0.00077 0.00012 0.00027 -0.00039 0.00005 0.00045 -0.00049 0.00076 0.00076 -0.00008 0.00011 0.00016 0.00005 -0.00003 -0.00014 -0.00010 0.00013 0.00022 0.00005 0.00002 -0.00015 -0.00018 0.00007 -0.00020 -0.00019 -0.00002 -0.00002 0.00027 -0.00000 0.00010 -0.00017 -0.00009 0.00009 -0.00006 0.00005 -0.00007 0.00004 0.00023 0.00003 0.00012 -0.00008 -0.00014 0.00006 -0.00011 0.00021 0.00009 -0.00025 -0.00016 -0.00015 0.00002 0.00003 0.00007 -0.00010 -0.00004 0.00008 -0.00005 0.00007 2.53525 2.72135 2.05222 2.62635 2.84670 2.48814 2.69685 2.84670 2.48259 2.58343 2.04764 2.72134 2.05062 2.53525 2.05222 2.62635 2.48814 2.69685 2.48259 2.58343 2.04764 2.05062 2.02849 2.14413 2.11056 2.27532 1.94721 2.27597 2.06001 2.09651 2.14367 2.04300 2.10962 2.04712 2.12645 2.10921 2.10531 2.06867 2.02849 2.11056 2.14413 2.27532 1.94721 2.06001 2.27596 2.09651 2.04300 2.14368 2.10962 2.04711 2.12645 2.10921 2.06867 2.10531 2.18018 2.18018 -0.00001 -3.14150 0.00006 -3.14158 3.14155 -0.00009 -0.00007 -3.14152 0.00010 -3.14159 3.14157 -0.00012 3.14150 0.00006 -0.00007 3.14153 -3.14156 0.00005 0.00012 3.14157 -3.14158 -0.00013 3.14154 0.00006 -0.00005 -3.14158 3.14154 0.00001 0.00011 -3.14159 -3.14154 -0.00006 -0.00006 -3.14154 -0.00005 -3.14148 0.00008 3.14149 -0.00006 3.14153 -3.14156 0.00004 0.00004 3.14154 -0.00002 -3.14157 3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000076 0.000989 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.420402e-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 5 6 6 7 7 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 20 11 20 12 17 18 1.3413 1.4406 1.0859 1.3896 1.5061 1.3166 1.4273 1.5061 1.314 1.3669 1.0836 1.4406 1.0852 1.3413 1.0859 1.3896 1.3166 1.4273 1.314 1.3669 1.0836 1.0852 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-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 4 6 5 5 7 6 6 8 7 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 5 5 6 6 6 7 7 7 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 14 14 7 15 15 8 16 16 9 8 20 20 11 20 20 12 17 17 11 18 18 4 10 116.1762 122.9114 120.9124 130.4442 111.5187 130.4244 118.0569 120.149 122.7793 117.0717 120.8656 117.2757 121.8587 120.8463 120.6535 118.5002 116.1764 120.9124 122.9111 130.4437 111.519 118.0568 130.4242 120.149 117.0716 122.7794 120.8656 117.2757 121.8587 120.8463 118.5002 120.6535 124.8715 124.8716 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 16 7 7 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 4 4 5 5 5 5 6 6 6 6 7 7 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 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 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 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 4 20 10 10 12 17 12 17 9 9 1 18 1 0.0038 -180.0011 -0.0054 -180.0017 179.9994 0.0031 0.0021 -180.0032 -0.0067 -180.0025 179.9979 0.002 180.0051 -0.0004 0.0072 180.0073 -179.9966 0.0035 -0.0089 179.9985 -180.0053 0.0021 180.0021 -0.0016 0.001 -180.002 180.0009 -0.0021 -0.0067 -180.0016 -180.0038 0.0013 0.0046 -180.0006 0.0031 -180.0055 -0.0005 180.0085 0.0054 180.005 -179.9989 0.0006 -0.0015 180.0028 0.0009 -180.0029 180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-5.163 -0.037 5.2 9 C 13 -0.1533 0.9882 -0.0 0.9882 0.1533 -1.0E-4 1.0E-4 0.0 1.0 -0.0661 0.03 0.0361 -8.874 4.026 4.848 -3.166 1.437 1.73 -2.96 1.343 1.617 10 C 13 0.0 1.0E-4 1.0 0.904 0.4275 -0.0 -0.4275 0.904 -1.0E-4 -0.0257 -0.0092 0.0349 -3.451 -1.231 4.682 -1.231 -0.439 1.671 -1.151 -0.411 1.562 11 C 13 0.9933 -0.1154 0.0 -0.0 1.0E-4 1.0 0.1154 0.9933 -1.0E-4 -0.0391 -0.0094 0.0485 -5.242 -1.26 6.502 -1.87 -0.45 2.32 -1.749 -0.42 2.169 12 C 13 -0.0 1.0E-4 1.0 -0.1772 0.9842 -1.0E-4 0.9842 0.1772 0.0 -0.0092 -0.0081 0.0173 -4.896 -4.34 9.236 -1.747 -1.549 3.296 -1.633 -1.448 3.081 13 H 1 0.6496 0.7603 2.0E-4 -2.0E-4 -1.0E-4 1.0 0.7603 -0.6496 1.0E-4 -0.002 4.0E-4 0.0016 -1.074 0.201 0.873 -0.383 0.072 0.312 -0.358 0.067 0.291 14 H 1 1.0E-4 -1.0E-4 1.0 -0.6289 0.7775 2.0E-4 0.7775 0.6289 0.0 -0.0043 -0.0032 0.0074 -2.28 -1.688 3.968 -0.814 -0.602 1.416 -0.76 -0.563 1.323 15 H 1 1.0E-4 -2.0E-4 1.0 -0.1772 0.9842 2.0E-4 0.9842 0.1772 -1.0E-4 -0.0092 -0.0081 0.0173 -4.896 -4.34 9.236 -1.747 -1.549 3.296 -1.633 -1.448 3.081 16 H 1 0.6496 0.7602 -1.0E-4 1.0E-4 0.0 1.0 0.7602 -0.6496 -0.0 -0.002 4.0E-4 0.0016 -1.074 0.201 0.873 -0.383 0.072 0.312 -0.358 0.067 0.291 17 H 1 -1.0E-4 1.0E-4 1.0 -0.6289 0.7775 -1.0E-4 0.7775 0.6289 -0.0 -0.0043 -0.0032 0.0074 -2.28 -1.688 3.967 -0.814 -0.602 1.416 -0.76 -0.563 1.323 18 H 1 0.0957 0.9954 -0.0 -1.0E-4 0.0 1.0 0.9954 -0.0957 1.0E-4 -0.4349 0.1793 0.2556 -16.772 6.914 9.859 -5.985 2.467 3.518 -5.595 2.306 3.289 19 N 14 -0.0001 0.0000 -0.0001 0.0001 -13.0510 -65.8411 -78.0633 1.0183 -0.0000 0.0002 39.2675 -13.5226 -25.7448 1.0183 -0.0000 0.0002 -0.0009 0.0001 0.0003 -0.0002 0.0002 -0.0057 -0.0000 0.0000 0.0006 0.0037 -1708.4758 -576.3218 -76.6318 -26.4659 -0.0026 34.9830 0.0008 -0.0000 0.0000 -444.1536 -529.3800 -121.5400 0.0021 0.0001 1.1204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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 -569.9537997 1.103407 0. 0.760273 9.698E-9 1.652E-4 17.3122239,1.8281719,-19.1403958,18.0482508,0.0787229,0.0076716 C01 [X(C12H6N2)] 0.0000209 0.000005 -0.000033 -0.000222003 0.000451157 0.000006126 0.000231143 -0.000344959 0.000001641 -0.000088790 0.000159659 -0.000009975 0.000313013 -0.000126857 0.000011021 0.000128294 0.000059146 -0.000000292 -0.000325489 0.000190936 -0.000007266 0.000221795 -0.000450002 0.000010325 -0.000230824 0.000344038 -0.000000923 0.000088776 -0.000160256 -0.000011961 -0.000312988 0.000127128 0.000008352 -0.000127971 -0.000059103 -0.000001511 0.000325453 -0.000190780 -0.000004615 0.000005960 -0.000060600 -0.000001785 -0.000043805 0.000004562 -0.000001592 0.000051453 0.000001870 0.000001231 -0.000005785 0.000060353 -0.000001644 0.000043663 -0.000004536 -0.000000592 -0.000051270 -0.000001901 0.000001632 -0.000237286 0.000139768 -0.000000018 0.000236661 -0.000139622 0.000001846 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:1.6576,1.6869,-.0023;.9253,.5632,-.0019;-.4529,.3853,-.0061;-2.4847,-.7593,-.0101;-3.2194,-1.983,-.0094;-4.5862,-1.9803,-.0142;-5.3224,-.742,-.0201;-4.5901,.3818,-.0204;-3.2119,.5596,-.016;-1.1801,1.7042,-.012;-.4454,2.9279,-.0126;.9214,2.9252,-.0079;2.7436,1.6835,.0014;-2.6493,-2.9044,-.005;-5.1414,-2.9127,-.0137;-6.4084,-.7386,-.0239;-1.0156,3.8494,-.0169;1.4765,3.8577,-.0085;-1.1714,-.718,-.0057;-2.4935,1.663,-.0164; Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2+.a4.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:1.6576,1.6869,-.0023;.9253,.5632,-.0019;-.4529,.3853,-.0061;-2.4847,-.7593,-.0101;-3.2194,-1.983,-.0094;-4.5862,-1.9803,-.0142;-5.3224,-.742,-.0201;-4.5901,.3818,-.0204;-3.2119,.5596,-.016;-1.1801,1.7042,-.012;-.4454,2.9279,-.0126;.9214,2.9252,-.0079;2.7436,1.6835,.0014;-2.6493,-2.9044,-.005;-5.1414,-2.9127,-.0137;-6.4084,-.7386,-.0239;-1.0156,3.8494,-.0169;1.4765,3.8577,-.0085;-1.1713,-.718,-.0057;-2.4935,1.663,-.0164; phenazine-H2+.a4.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 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 20 11 20 12 17 18 1.3413 1.4406 1.0859 1.3896 1.5061 1.3166 1.4273 1.5061 1.314 1.3669 1.0836 1.4406 1.0852 1.3413 1.0859 1.3896 1.3166 1.4273 1.314 1.3669 1.0836 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 5 5 6 6 6 7 7 7 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 14 14 7 15 15 8 16 16 9 8 20 20 11 20 20 12 17 17 11 18 18 4 10 116.1762 122.9114 120.9124 130.4442 111.5187 130.4244 118.0569 120.149 122.7793 117.0717 120.8656 117.2757 121.8587 120.8463 120.6535 118.5002 116.1764 120.9124 122.9111 130.4437 111.519 118.0568 130.4242 120.149 117.0716 122.7794 120.8656 117.2757 121.8587 120.8463 118.5002 120.6535 124.8715 124.8716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 7 7 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 4 4 5 5 5 5 6 6 6 6 7 7 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 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 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 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 4 20 10 10 12 17 12 17 9 9 1 18 1 18 0.0038 179.9989 -0.0054 179.9983 179.9994 0.0031 0.0021 179.9968 -0.0067 179.9975 179.9979 0.002 -179.9949 -0.0004 0.0072 -179.9927 -179.9966 0.0035 -0.0089 179.9985 179.9947 0.0021 -179.9979 -0.0016 0.001 179.998 -179.9991 -0.0021 -0.0067 179.9984 179.9962 0.0013 0.0046 179.9994 0.0031 179.9945 -0.0005 -179.9915 0.0054 -179.995 -179.9989 0.0006 -0.0015 -179.9972 0.0009 179.9971 -179.9986 -0.0024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01062 0.01220 0.01285 0.01307 0.01338 0.01620 0.01698 0.01910 0.02027 0.02179 0.02320 0.02344 0.02393 0.02714 0.02897 0.02952 0.03103 0.03180 0.10199 0.10286 0.10971 0.11139 0.11894 0.11950 0.12639 0.14161 0.14903 0.15238 0.16145 0.16980 0.18712 0.19240 0.19829 0.23519 0.27163 0.34563 0.34583 0.36264 0.36279 0.36442 0.36520 0.36817 0.36920 0.36946 0.38139 0.39426 0.48532 0.49208 0.50857 0.53322 0.53498 0.53744 0.58077 0.64414 Angle between quadratic step and forces= 25.70 degrees. 1 2 0.00040329 0.00000052 0.00000023 0.00000006 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 2.53471 2.72239 2.05214 2.62600 2.84618 2.48807 2.69718 2.84618 2.48311 2.58302 2.04768 2.72239 2.05070 2.53471 2.05214 2.62600 2.48807 2.69718 2.48311 2.58302 2.04768 2.05070 2.02766 2.14521 2.11032 2.27668 1.94637 2.27634 2.06048 2.09700 2.14290 2.04329 2.10950 2.04685 2.12684 2.10917 2.10580 2.06822 2.02766 2.11032 2.14520 2.27667 1.94637 2.06048 2.27633 2.09700 2.04328 2.14290 2.10950 2.04685 2.12683 2.10917 2.06822 2.10580 2.17942 2.17942 0.00007 3.14157 -0.00009 3.14156 3.14158 0.00005 0.00004 3.14154 -0.00012 3.14155 3.14156 0.00004 -3.14150 -0.00001 0.00013 -3.14147 -3.14153 0.00006 -0.00015 3.14157 3.14150 0.00004 -3.14156 -0.00003 0.00002 3.14156 -3.14158 -0.00004 -0.00012 3.14156 3.14153 0.00002 0.00008 3.14158 0.00005 3.14150 -0.00001 -3.14144 0.00009 -3.14151 -3.14157 0.00001 -0.00003 -3.14154 0.00002 3.14154 -3.14157 -0.00004 0.00013 -0.00024 0.00001 0.00015 -0.00002 -0.00002 -0.00004 -0.00002 -0.00021 0.00012 -0.00003 -0.00024 -0.00003 0.00013 0.00001 0.00015 -0.00002 -0.00004 -0.00021 0.00012 -0.00003 -0.00003 0.00010 -0.00011 0.00001 -0.00021 0.00013 -0.00008 -0.00006 -0.00007 0.00012 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00006 0.00003 0.00010 0.00001 -0.00011 -0.00021 0.00013 -0.00006 -0.00008 -0.00007 -0.00005 0.00012 0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00006 0.00011 0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00105 0.00006 0.00049 0.00036 -0.00019 -0.00023 0.00036 -0.00064 0.00036 -0.00006 -0.00105 -0.00008 0.00054 0.00006 0.00049 -0.00018 -0.00023 -0.00064 0.00036 -0.00006 -0.00008 0.00089 -0.00119 0.00030 -0.00162 0.00108 -0.00049 -0.00059 -0.00056 0.00098 -0.00043 0.00005 0.00037 -0.00042 0.00016 -0.00065 0.00049 0.00088 0.00030 -0.00119 -0.00162 0.00108 -0.00059 -0.00049 -0.00056 -0.00043 0.00098 0.00005 0.00037 -0.00042 0.00016 0.00049 -0.00065 0.00102 0.00101 -0.00007 0.00002 0.00009 0.00003 0.00001 -0.00005 -0.00004 0.00006 0.00012 0.00004 0.00004 -0.00004 -0.00009 0.00001 -0.00013 -0.00013 -0.00006 -0.00006 0.00015 0.00003 0.00009 -0.00004 -0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00012 0.00003 0.00007 -0.00002 -0.00008 0.00001 -0.00005 0.00010 0.00001 -0.00015 -0.00009 -0.00009 -0.00002 -0.00001 0.00003 -0.00005 -0.00002 0.00005 -0.00002 0.00004 0.00055 -0.00105 0.00006 0.00049 0.00036 -0.00019 -0.00023 0.00036 -0.00064 0.00036 -0.00006 -0.00105 -0.00008 0.00054 0.00006 0.00049 -0.00018 -0.00023 -0.00064 0.00036 -0.00006 -0.00008 0.00089 -0.00119 0.00030 -0.00162 0.00108 -0.00049 -0.00059 -0.00056 0.00098 -0.00043 0.00005 0.00037 -0.00042 0.00016 -0.00065 0.00049 0.00088 0.00030 -0.00119 -0.00162 0.00108 -0.00059 -0.00049 -0.00056 -0.00043 0.00098 0.00005 0.00037 -0.00042 0.00016 0.00049 -0.00065 0.00102 0.00101 -0.00007 0.00002 0.00009 0.00003 0.00001 -0.00005 -0.00004 0.00006 0.00012 0.00004 0.00004 -0.00004 -0.00009 0.00001 -0.00013 -0.00013 -0.00006 -0.00006 0.00015 0.00003 0.00009 -0.00004 -0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00012 0.00003 0.00007 -0.00002 -0.00008 0.00001 -0.00005 0.00010 0.00001 -0.00015 -0.00009 -0.00009 -0.00002 -0.00001 0.00003 -0.00005 -0.00002 0.00005 -0.00002 0.00004 2.53525 2.72134 2.05220 2.62649 2.84654 2.48788 2.69695 2.84653 2.48247 2.58338 2.04762 2.72134 2.05062 2.53525 2.05220 2.62649 2.48788 2.69695 2.48247 2.58338 2.04762 2.05062 2.02854 2.14402 2.11062 2.27506 1.94745 2.27584 2.05989 2.09644 2.14389 2.04286 2.10955 2.04722 2.12642 2.10933 2.10515 2.06871 2.02855 2.11062 2.14402 2.27505 1.94745 2.05989 2.27584 2.09644 2.04286 2.14389 2.10955 2.04722 2.12642 2.10933 2.06871 2.10515 2.18043 2.18043 -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 -0.00000 3.14159 -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| 0.000237 0.000076 0.001242 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.748744e-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 5 6 6 7 7 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 20 11 20 12 17 18 1.3413 1.4406 1.0859 1.3896 1.5061 1.3166 1.4273 1.5061 1.314 1.3669 1.0836 1.4406 1.0852 1.3413 1.0859 1.3896 1.3166 1.4273 1.314 1.3669 1.0836 1.0852 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-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 4 6 5 5 7 6 6 8 7 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 5 5 6 6 6 7 7 7 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 14 14 7 15 15 8 16 16 9 8 20 20 11 20 20 12 17 17 11 18 18 4 10 116.1762 122.9114 120.9124 130.4442 111.5187 130.4244 118.0569 120.149 122.7793 117.0717 120.8656 117.2757 121.8587 120.8463 120.6535 118.5002 116.1764 120.9124 122.9111 130.4437 111.519 118.0568 130.4242 120.149 117.0716 122.7794 120.8656 117.2757 121.8587 120.8463 118.5002 120.6535 124.8715 124.8716 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 16 7 7 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 4 4 5 5 5 5 6 6 6 6 7 7 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 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 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 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 4 20 10 10 12 17 12 17 9 9 1 18 1 0.0038 179.9989 -0.0054 -180.0017 179.9994 0.0031 0.0021 -180.0032 -0.0067 179.9975 179.9979 0.002 -179.9949 -0.0004 0.0072 180.0073 180.0034 0.0035 -0.0089 -180.0015 -180.0053 0.0021 180.0021 -0.0016 0.001 -180.002 -179.9991 -0.0021 -0.0067 179.9984 179.9962 0.0013 0.0046 -180.0006 0.0031 179.9945 -0.0005 180.0085 0.0054 -179.995 180.0011 0.0006 -0.0015 -179.9972 0.0009 179.9971 -179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 747.8780943692 20 20 20 1.00e+00 60 F 0.000000 1.341308 0.000000 2.479598 1.389619 0.000000 4.810693 3.657463 2.332037 0.000000 6.103535 4.864273 3.641735 1.427288 0.000000 7.241136 6.070105 4.762416 2.430484 1.366876 0.000000 7.390590 6.382615 4.998339 2.837797 2.441939 1.440624 0.000000 6.382618 5.518422 4.137251 2.394766 2.733340 2.362064 1.341309 0.000000 4.998341 4.137249 2.764558 1.506131 2.542625 2.887872 2.479596 1.389620 0.000000 2.837798 2.394762 1.506132 2.787630 4.213559 5.017690 4.810691 3.657464 2.332038 0.000000 2.441939 2.733335 2.542626 4.213558 5.640175 6.421562 6.103534 4.864272 3.641736 1.427288 0.000000 1.440625 2.362060 2.887874 5.017691 6.421563 7.375504 7.241135 6.070106 4.762417 2.430484 1.366876 0.000000 1.085948 2.135707 3.450015 5.770792 6.999978 8.194468 8.422795 7.448330 6.060623 3.923742 3.423223 2.205012 0.000000 6.295222 4.980142 3.955578 2.151470 1.083585 2.146173 3.438367 3.816605 3.509494 4.837187 6.234853 6.836281 7.080385 0.000000 8.208704 6.991868 5.732263 3.419811 2.135061 1.085182 2.178291 3.340305 3.972391 6.083394 7.494308 8.416577 9.126741 2.492131 0.000000 8.422795 7.448327 6.060621 3.923741 3.423222 2.205011 1.085948 2.135705 3.450012 5.770790 6.999976 8.194466 9.467031 4.338463 2.516409 0.000000 3.438367 3.816599 3.509495 4.837187 6.234853 6.836281 6.295221 4.980141 3.955579 2.151470 1.083585 2.146173 4.338463 6.948635 7.921389 7.080384 0.000000 2.178292 3.340302 3.972393 6.083395 7.494308 8.416576 8.208702 6.991867 5.732264 3.419810 2.135061 1.085182 2.516410 7.921389 9.467561 9.126738 2.492128 0.000000 3.713049 2.457103 1.316629 1.314005 2.407184 3.640713 4.151170 3.591334 2.407573 2.422263 3.717497 4.201519 4.592802 2.639079 4.536273 5.237084 4.570072 5.286597 0.000000 4.151170 3.591329 2.407571 2.422261 3.717495 4.201518 3.713046 2.457102 1.316629 1.314005 2.407184 3.640713 5.237084 4.570070 5.286595 4.592799 2.639080 4.536273 2.723425 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:-3.5991,.8375,-.0001;-2.3798,1.3964,-.0001;-1.1197,.8106,0;1.2094,.6929,0;2.4841,1.335,.0001;3.6382,.6026,0;3.5991,-.8375,-.0001;2.3798,-1.3964,-.0001;1.1197,-.8106,.0001;-1.2094,-.6929,0;-2.4841,-1.335,.0001;-3.6382,-.6026,0;-4.5154,1.4205,-.0002;2.4943,2.4185,.0002;4.6056,1.0943,0;4.5154,-1.4205,-.0002;-2.4943,-2.4185,.0001;-4.6056,-1.0943,0;.077,1.3595,0;-.077,-1.3595,.0001; 2.3799992 0.4703690 0.3927485 3 -569.953799703 1.1034 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= 3.42D+03 4.62D+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= 6.57D+02 3.97D+00. 60 vectors produced by pass 2 Test12= 2.81D-14 1.59D-09 XBig12= 1.01D+01 7.73D-01. 60 vectors produced by pass 3 Test12= 2.81D-14 1.59D-09 XBig12= 1.37D-01 8.34D-02. 60 vectors produced by pass 4 Test12= 2.81D-14 1.59D-09 XBig12= 1.10D-03 6.03D-03. 60 vectors produced by pass 5 Test12= 2.81D-14 1.59D-09 XBig12= 8.55D-06 5.45D-04. 57 vectors produced by pass 6 Test12= 2.81D-14 1.59D-09 XBig12= 3.56D-08 3.16D-05. 32 vectors produced by pass 7 Test12= 2.81D-14 1.59D-09 XBig12= 1.44D-10 1.70D-06. 3 vectors produced by pass 8 Test12= 2.81D-14 1.59D-09 XBig12= 6.38D-13 1.07D-07. 2 vectors produced by pass 9 Test12= 2.81D-14 1.59D-09 XBig12= 2.39D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 454 with 63 vectors. Isotropic polarizability for W= 0.000000 173.79 Bohr**3. 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-529.3800 -121.5400 0.0021 0.0001 1.1204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -569.9537997 1.103407 0. 0.760273 2.981E-9 1.652E-4 0.1408818 0.1507665 17.3122248,1.8281724,-19.1403972,18.048254,0.0787229,0.0076715 C01 [X(C12H6N2)] 0.0000326 0.0000085 -0.000033 0.6764379 0.1475431 0.0018761 -1.1044301 -0.3779206 -0.0027717 0.0050818 0.0015073 0.0138703 -0.9360497 -0.3705781 -0.002212 2.229952 0.4935329 0.00634 -0.0088621 -0.0025481 -0.0136261 0.6068134 0.153037 0.0010395 -2.1500401 -0.594534 -0.0053862 0.0069875 0.0025413 0.1916182 -0.1724093 -0.2415911 -0.000431 1.0001891 0.880876 0.0014962 -0.0035806 -0.0027322 0.1354148 0.2535618 0.0144321 0.0011704 -0.2092794 0.0352548 -0.0010762 0.0017603 -0.0003016 -0.0969423 -0.5193324 -0.1887638 -0.0011254 0.2068012 0.240897 -0.0000579 -0.0022071 -0.0014353 -0.0508551 0.6764227 0.1475378 0.0019243 -1.1043879 -0.3779093 -0.0027975 0.0052173 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-0.000000022 0.000236856 -0.000139568 0.000001851 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:1.6576,1.6869,-.0023;.9253,.5632,-.0019;-.4529,.3853,-.0061;-2.4847,-.7593,-.0101;-3.2194,-1.983,-.0094;-4.5862,-1.9803,-.0142;-5.3224,-.742,-.0201;-4.5901,.3818,-.0204;-3.2119,.5596,-.016;-1.1801,1.7042,-.012;-.4454,2.9279,-.0126;.9214,2.9252,-.0079;2.7436,1.6835,.0014;-2.6493,-2.9044,-.005;-5.1414,-2.9127,-.0137;-6.4084,-.7386,-.0239;-1.0156,3.8494,-.0169;1.4765,3.8577,-.0085;-1.1714,-.718,-.0057;-2.4935,1.663,-.0164; Gaussian 16 30-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:1.6576,1.6869,-.0023;.9253,.5632,-.0019;-.4529,.3853,-.0061;-2.4847,-.7593,-.0101;-3.2194,-1.983,-.0094;-4.5862,-1.9803,-.0142;-5.3224,-.742,-.0201;-4.5901,.3818,-.0204;-3.2119,.5596,-.016;-1.1801,1.7042,-.012;-.4454,2.9279,-.0126;.9214,2.9252,-.0079;2.7436,1.6835,.0014;-2.6493,-2.9044,-.005;-5.1414,-2.9127,-.0137;-6.4084,-.7386,-.0239;-1.0156,3.8494,-.0169;1.4765,3.8577,-.0085;-1.1713,-.718,-.0057;-2.4935,1.663,-.0164; chk=phenazine-H2+.a4.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+.a4.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a4.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 46 45 747.8780943692 20 20 20 1.00e+00 60 F 0.000000 1.341308 0.000000 2.479598 1.389619 0.000000 4.810693 3.657463 2.332037 0.000000 6.103535 4.864273 3.641735 1.427288 0.000000 7.241136 6.070105 4.762416 2.430484 1.366876 0.000000 7.390590 6.382615 4.998339 2.837797 2.441939 1.440624 0.000000 6.382618 5.518422 4.137251 2.394766 2.733340 2.362064 1.341309 0.000000 4.998341 4.137249 2.764558 1.506131 2.542625 2.887872 2.479596 1.389620 0.000000 2.837798 2.394762 1.506132 2.787630 4.213559 5.017690 4.810691 3.657464 2.332038 0.000000 2.441939 2.733335 2.542626 4.213558 5.640175 6.421562 6.103534 4.864272 3.641736 1.427288 0.000000 1.440625 2.362060 2.887874 5.017691 6.421563 7.375504 7.241135 6.070106 4.762417 2.430484 1.366876 0.000000 1.085948 2.135707 3.450015 5.770792 6.999978 8.194468 8.422795 7.448330 6.060623 3.923742 3.423223 2.205012 0.000000 6.295222 4.980142 3.955578 2.151470 1.083585 2.146173 3.438367 3.816605 3.509494 4.837187 6.234853 6.836281 7.080385 0.000000 8.208704 6.991868 5.732263 3.419811 2.135061 1.085182 2.178291 3.340305 3.972391 6.083394 7.494308 8.416577 9.126741 2.492131 0.000000 8.422795 7.448327 6.060621 3.923741 3.423222 2.205011 1.085948 2.135705 3.450012 5.770790 6.999976 8.194466 9.467031 4.338463 2.516409 0.000000 3.438367 3.816599 3.509495 4.837187 6.234853 6.836281 6.295221 4.980141 3.955579 2.151470 1.083585 2.146173 4.338463 6.948635 7.921389 7.080384 0.000000 2.178292 3.340302 3.972393 6.083395 7.494308 8.416576 8.208702 6.991867 5.732264 3.419810 2.135061 1.085182 2.516410 7.921389 9.467561 9.126738 2.492128 0.000000 3.713049 2.457103 1.316629 1.314005 2.407184 3.640713 4.151170 3.591334 2.407573 2.422263 3.717497 4.201519 4.592802 2.639079 4.536273 5.237084 4.570072 5.286597 0.000000 4.151170 3.591329 2.407571 2.422261 3.717495 4.201518 3.713046 2.457102 1.316629 1.314005 2.407184 3.640713 5.237084 4.570070 5.286595 4.592799 2.639080 4.536273 2.723425 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:-3.5991,.8375,-.0001;-2.3798,1.3964,-.0001;-1.1197,.8106,0;1.2094,.6929,0;2.4841,1.335,.0001;3.6382,.6026,0;3.5991,-.8375,-.0001;2.3798,-1.3964,-.0001;1.1197,-.8106,.0001;-1.2094,-.6929,0;-2.4841,-1.335,.0001;-3.6382,-.6026,0;-4.5154,1.4205,-.0002;2.4943,2.4185,.0002;4.6056,1.0943,0;4.5154,-1.4205,-.0002;-2.4943,-2.4185,.0001;-4.6056,-1.0943,0;.077,1.3595,0;-.077,-1.3595,.0001; 2.3799992 0.4703690 0.3927485 17 -570.114151027 1.0984 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 0.00502 0.25772 0.01477 0.03504 -0.01488 0.03839 0.00502 0.25773 0.01477 0.03504 -0.01488 0.03839 0.01080 -0.00169 0.00185 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10.97803 11.02150 11.11421 11.45399 24.55522 24.65509 24.93976 24.94565 25.19052 25.22487 25.36007 25.37076 25.75674 25.76236 25.88929 25.89654 36.14156 36.31439 -14.53555 -14.53554 -10.42956 -10.42955 -10.42676 -10.42676 -10.38392 -10.38392 -10.36958 -10.36958 -10.36355 -10.36355 -10.35694 -10.35694 -1.18801 -1.12045 -1.05000 -1.01798 -0.94855 -0.94524 -0.91095 -0.87137 -0.84178 -0.77520 -0.77231 -0.75617 -0.71991 -0.69139 -0.66960 -0.65335 -0.64029 -0.63605 -0.63173 -0.57574 -0.57013 -0.55967 -0.55584 -0.55545 -0.55318 -0.51404 -0.50486 -0.44793 -0.44768 -0.43470 -0.40586 -0.27969 -0.27512 -0.27281 -0.22292 -0.17040 -0.15044 -0.13857 -0.11785 -0.10798 -0.09724 -0.09052 -0.08085 -0.07212 -0.06304 -0.06270 -0.05959 -0.05201 -0.04729 -0.04066 -0.03937 -0.02872 -0.02477 -0.01908 -0.01388 -0.00858 -0.00699 -0.00247 -0.00088 0.00956 0.01358 0.01533 0.01600 0.02091 0.02094 0.02260 0.02758 0.03162 0.03531 0.03856 0.03931 0.04255 0.04660 0.05195 0.06254 0.06371 0.06923 0.07391 0.07415 0.08274 0.08812 0.09919 0.09966 0.10063 0.10246 0.10869 0.11429 0.11638 0.12004 0.12401 0.13324 0.13788 0.13847 0.13952 0.14318 0.14869 0.15451 0.15903 0.16322 0.16684 0.16709 0.17061 0.17413 0.18590 0.18692 0.19117 0.19511 0.19616 0.20234 0.21109 0.21328 0.22065 0.22350 0.23131 0.24026 0.24781 0.25583 0.25923 0.27094 0.27870 0.28299 0.28456 0.29699 0.30034 0.30693 0.31113 0.32063 0.32092 0.32304 0.32875 0.33116 0.34436 0.35624 0.36115 0.36556 0.37072 0.37626 0.37874 0.38257 0.39289 0.39834 0.40022 0.40274 0.40796 0.40952 0.41564 0.42836 0.43156 0.43468 0.43769 0.45182 0.46188 0.46392 0.46718 0.47613 0.48214 0.49092 0.49169 0.49918 0.49994 0.50429 0.50537 0.51238 0.51947 0.52901 0.52993 0.53364 0.54183 0.54611 0.55332 0.55862 0.56111 0.56895 0.57212 0.57683 0.58683 0.58878 0.59149 0.59194 0.60429 0.60736 0.60808 0.61064 0.61975 0.62399 0.63547 0.64889 0.64978 0.65561 0.65729 0.66299 0.66857 0.67685 0.68106 0.69063 0.71206 0.71763 0.71892 0.73667 0.73917 0.75770 0.76895 0.77755 0.78623 0.78721 0.80683 0.81191 0.81560 0.81655 0.81705 0.83508 0.83552 0.83679 0.84014 0.85925 0.86544 0.89049 0.92239 0.92336 0.97134 0.97416 0.97720 0.98613 0.98905 1.02007 1.02281 1.04303 1.05000 1.05061 1.06309 1.06696 1.07064 1.07555 1.09525 1.10858 1.12075 1.12369 1.12506 1.14128 1.14357 1.16290 1.16402 1.17418 1.18279 1.19308 1.19731 1.20579 1.20638 1.21366 1.21565 1.24670 1.24987 1.26877 1.27438 1.27814 1.27832 1.29663 1.29726 1.31851 1.31862 1.32264 1.33882 1.36027 1.36297 1.36644 1.37012 1.38194 1.38263 1.39822 1.39880 1.40345 1.40587 1.41108 1.42505 1.44692 1.46603 1.50044 1.50557 1.50622 1.50858 1.54751 1.55445 1.56317 1.56356 1.56570 1.56795 1.57180 1.61116 1.61767 1.61969 1.65577 1.66455 1.66777 1.70648 1.71639 1.73278 1.74844 1.76422 1.77138 1.79431 1.80953 1.81280 1.81932 1.82378 1.82499 1.85903 1.85980 1.86270 1.86476 1.87586 1.90619 1.90957 1.90969 1.93544 1.94193 1.95784 1.97805 2.00651 2.02258 2.03156 2.10245 2.10450 2.12805 2.13039 2.13077 2.17186 2.18171 2.19324 2.19453 2.22566 2.23232 2.24950 2.26114 2.26250 2.28184 2.31067 2.35193 2.35713 2.40011 2.40440 2.41186 2.41313 2.42662 2.42752 2.46636 2.49274 2.50722 2.51013 2.52990 2.53554 2.54037 2.57936 2.58983 2.59103 2.60020 2.60118 2.60871 2.60924 2.62100 2.63038 2.64537 2.65118 2.65675 2.66517 2.67676 2.69049 2.69414 2.70560 2.72005 2.74765 2.75627 2.76262 2.76846 2.77206 2.79803 2.79977 2.80155 2.81161 2.81776 2.84273 2.85499 2.86569 2.88584 2.88867 2.89553 2.89797 2.92106 2.92889 2.93186 2.95435 2.95948 2.96207 2.96391 2.98255 3.00429 3.01569 3.04225 3.04296 3.05936 3.07376 3.07794 3.09825 3.10186 3.10850 3.11439 3.12086 3.14571 3.15465 3.15789 3.16691 3.19937 3.21240 3.21321 3.22034 3.22845 3.24622 3.24775 3.25722 3.33422 3.33884 3.35572 3.35636 3.36029 3.40326 3.40435 3.40459 3.42355 3.43149 3.45513 3.49330 3.51522 3.51631 3.53485 3.55202 3.55803 3.55824 3.56765 3.58871 3.60249 3.62450 3.63202 3.63846 3.64593 3.65613 3.68381 3.70157 3.70455 3.72663 3.76556 3.76881 3.80157 3.80480 3.81034 3.84202 3.84882 3.86945 3.90607 3.91543 3.92039 3.93953 3.95196 4.01124 4.01435 4.01709 4.04701 4.04780 4.06940 4.11070 4.11386 4.12574 4.17816 4.21570 4.23561 4.24310 4.26740 4.27611 4.27887 4.29193 4.29661 4.30671 4.32327 4.33687 4.34161 4.35827 4.36439 4.36756 4.42632 4.43667 4.48077 4.48774 4.49568 4.49846 4.51994 4.52956 4.55169 4.57518 4.59039 4.65820 4.67714 4.68100 4.70945 4.74710 4.76917 4.78526 4.80876 4.80948 4.83599 4.85724 4.89030 4.93133 4.95305 4.98268 5.02643 5.11503 5.21660 5.27005 5.28314 5.29691 5.46356 5.49331 5.51142 5.61984 5.62569 5.69276 5.70469 5.73573 5.84441 6.12265 6.18753 6.26214 6.40763 6.45071 6.74018 6.87875 6.88321 6.94250 6.94399 6.97479 6.98388 7.04132 7.04629 7.05735 7.06022 7.06515 7.07816 7.08155 7.10976 7.13745 7.16011 7.20379 7.25172 7.25424 7.26573 7.30382 7.31541 7.31680 7.34822 7.35368 7.35440 7.37090 7.37705 7.39873 7.41566 7.41711 7.43330 7.48735 7.48836 7.52699 7.54126 7.64510 7.64521 7.64942 7.67121 7.68957 7.71233 7.74769 7.80000 7.86017 7.90220 7.93602 7.94110 7.99354 8.00027 8.09625 8.10474 8.14316 8.17249 8.23312 8.23480 8.23809 8.25618 8.25778 8.26463 8.29496 8.29502 8.31005 8.35929 8.36949 8.45099 8.50124 8.53415 8.61308 8.66225 9.02974 9.08853 9.31401 9.34708 9.49685 9.50358 9.60300 9.60627 10.13306 10.20488 10.22946 10.32458 10.51839 10.60739 10.97324 11.00861 11.10865 11.44167 24.56023 24.66153 24.94088 24.94542 25.19325 25.22735 25.36092 25.37153 25.75879 25.76435 25.89162 25.89904 36.13795 36.31078 2-A. -1.0E-4 1.0E-4 1.0 -0.6461 0.7633 -1.0E-4 0.7633 0.6461 -0.0 -0.0826 -0.0024 0.085 -11.088 -0.324 11.412 -3.957 -0.116 4.072 -3.699 -0.108 3.807 1 C 13 0.9985 -0.0545 1.0E-4 -1.0E-4 1.0E-4 1.0 0.0545 0.9985 -0.0 -0.4764 -0.3404 0.8168 -63.925 -45.685 109.611 -22.81 -16.302 39.112 -21.323 -15.239 36.562 2 C 13 0.2821 0.9594 -1.0E-4 0.0 1.0E-4 1.0 0.9594 -0.2821 0.0 -0.1236 1.0E-4 0.1236 -16.592 0.01 16.582 -5.92 0.004 5.917 -5.534 0.003 5.531 3 C 13 -0.1543 0.988 1.0E-4 0.988 0.1543 3.0E-4 -3.0E-4 -2.0E-4 1.0 -0.0719 0.0333 0.0386 -9.649 4.466 5.183 -3.443 1.593 1.849 -3.218 1.49 1.729 4 C 13 -1.0E-4 -1.0E-4 1.0 0.8993 0.4374 2.0E-4 -0.4374 0.8993 1.0E-4 -0.026 -0.0101 0.0361 -3.487 -1.352 4.839 -1.244 -0.482 1.727 -1.163 -0.451 1.614 5 C 13 0.9944 -0.106 -0.0 0.0 -2.0E-4 1.0 0.106 0.9944 2.0E-4 -0.0416 -0.0112 0.0529 -5.585 -1.509 7.094 -1.993 -0.539 2.531 -1.863 -0.503 2.366 6 C 13 1.0E-4 -1.0E-4 1.0 -0.6461 0.7633 1.0E-4 0.7633 0.6461 -0.0 -0.0826 -0.0024 0.085 -11.088 -0.324 11.413 -3.957 -0.116 4.072 -3.699 -0.108 3.807 7 C 13 0.9985 -0.0545 -1.0E-4 1.0E-4 -1.0E-4 1.0 0.0545 0.9985 1.0E-4 -0.4764 -0.3405 0.8168 -63.927 -45.686 109.613 -22.811 -16.302 39.112 -21.324 -15.239 36.563 8 C 13 0.2821 0.9594 0.0 0.0 -0.0 1.0 0.9594 -0.2821 -1.0E-4 -0.1236 1.0E-4 0.1236 -16.592 0.01 16.582 -5.92 0.003 5.917 -5.534 0.003 5.531 9 C 13 -0.1543 0.988 -0.0 0.988 0.1543 -1.0E-4 1.0E-4 0.0 1.0 -0.0719 0.0333 0.0386 -9.649 4.466 5.183 -3.443 1.594 1.849 -3.219 1.49 1.729 10 C 13 0.0 1.0E-4 1.0 0.8993 0.4374 -0.0 -0.4374 0.8993 -1.0E-4 -0.026 -0.0101 0.0361 -3.486 -1.352 4.839 -1.244 -0.482 1.727 -1.163 -0.451 1.614 11 C 13 0.9944 -0.106 0.0 -0.0 1.0E-4 1.0 0.106 0.9944 -1.0E-4 -0.0416 -0.0112 0.0529 -5.584 -1.509 7.094 -1.993 -0.539 2.531 -1.863 -0.503 2.366 12 C 13 -0.0 -0.0 1.0 -0.1628 0.9867 0.0 0.9867 0.1628 0.0 -0.0088 -0.0087 0.0175 -4.701 -4.648 9.349 -1.677 -1.659 3.336 -1.568 -1.55 3.118 13 H 1 0.6797 0.7335 2.0E-4 -2.0E-4 -1.0E-4 1.0 0.7335 -0.6797 1.0E-4 -0.0017 2.0E-4 0.0015 -0.899 0.107 0.792 -0.321 0.038 0.283 -0.3 0.036 0.264 14 H 1 1.0E-4 -1.0E-4 1.0 -0.6185 0.7858 2.0E-4 0.7858 0.6185 0.0 -0.0042 -0.0028 0.0071 -2.251 -1.511 3.762 -0.803 -0.539 1.342 -0.751 -0.504 1.255 15 H 1 3.0E-4 -0.0014 1.0 -0.1628 0.9866 0.0014 0.9867 0.1628 -1.0E-4 -0.0088 -0.0087 0.0175 -4.701 -4.648 9.349 -1.677 -1.659 3.336 -1.568 -1.55 3.118 16 H 1 0.6797 0.7335 -1.0E-4 1.0E-4 0.0 1.0 0.7335 -0.6797 -0.0 -0.0017 2.0E-4 0.0015 -0.899 0.107 0.792 -0.321 0.038 0.283 -0.3 0.036 0.264 17 H 1 -1.0E-4 1.0E-4 1.0 -0.6185 0.7858 -1.0E-4 0.7858 0.6185 -0.0 -0.0042 -0.0028 0.0071 -2.25 -1.511 3.762 -0.803 -0.539 1.342 -0.751 -0.504 1.255 18 H 1 0.0964 0.9953 -0.0 -1.0E-4 0.0 1.0 0.9953 -0.0964 1.0E-4 -0.4716 0.1964 0.2752 -18.187 7.574 10.614 -6.49 2.702 3.787 -6.067 2.526 3.54 19 N 14 -0.0001 0.0000 -0.0001 0.0001 -13.5212 -66.7912 -79.3516 0.9972 -0.0000 0.0002 39.7002 -13.5699 -26.1303 0.9972 -0.0000 0.0002 -0.0011 0.0001 0.0003 -0.0003 0.0003 -0.0059 -0.0000 0.0000 0.0007 0.0039 -1732.2822 -592.3151 -84.7785 -27.3625 -0.0027 36.9805 0.0009 -0.0001 0.0000 -453.2269 -541.3649 -125.9739 0.0022 0.0001 1.3138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2020-01-30T00:00:00.000 0 phenazine-H2+.a4.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-570.114151 S2=1.098409 S2-1=0. S2A=0.759721 RMSD=3.702e-09 Dipole=0.0000304,0.0000096,-0.000033 Quadrupole=17.5463088,1.8806564,-19.4269651,18.2026306,0.0801202,0.0073238 PG=C01 [X(C12H6N2)] 0 1.6576165376 1.6869236817 -0.002326109 0 0.9252977513 0.5631725514 -0.0018757195 0 -0.4528865512 0.3853208768 -0.0060622408 0 -2.4846995266 -0.7592823353 -0.0100864021 0 -3.2193662375 -1.9829717811 -0.0093970997 0 -4.586230884 -1.9802659583 -0.0141788916 0 -5.3224260511 -0.7419683679 -0.0200656704 0 -4.5901115421 0.3817870838 -0.0203748418 0 -3.2119259045 0.5596334063 -0.0159712318 0 -1.1801122348 1.704237464 -0.0119937368 0 -0.4454460912 2.9279272137 -0.0125929051 0 0.9214190085 2.925221916 -0.0079410248 0 2.7435526267 1.6835215906 0.0013625152 0 -2.6492563936 -2.9044439898 -0.0049529185 0 -5.141358049 -2.9127114048 -0.0136697386 0 -6.4083618239 -0.7385654736 -0.02389458 0 -1.0155559988 3.8494001014 -0.0168688461 0 1.4765445712 3.8576683268 -0.0084605799 0 -1.1713502693 -0.7180015604 -0.0056741957 0 -2.4934609375 1.6629550588 -0.0163727828