Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2.a7.q3.m4 EM64L-G16RevB.01 28-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 43 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 3 4 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.q3.m4.gjf-172730/Gau-4196.inp" -scrdir="/temporal/zghida/phenazine-H2.a7.q3.m4.gjf-172730/" chk=phenazine-H2.a7.q3.m4.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.q3.m4 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 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01679 0.01682 0.01683 0.01691 0.01694 0.01696 0.01789 0.01920 0.01973 0.01991 0.02087 0.02110 0.02119 0.02191 0.02239 0.02315 0.02339 0.11156 0.14013 0.14488 0.15971 0.16000 0.16000 0.16000 0.19206 0.20872 0.22084 0.23434 0.24078 0.24851 0.24880 0.25000 0.26875 0.33562 0.33630 0.33656 0.33682 0.33682 0.33715 0.35101 0.35825 0.38597 0.38833 0.40271 0.40939 0.41145 0.42229 0.44957 0.45768 0.46842 0.49999 0.51450 0.52716 0.56470 -1.04411434e-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 2.60327 2.67225 2.06820 2.69512 2.79150 2.48729 2.69515 2.79145 2.48730 2.60330 2.67224 2.06820 2.67797 2.06285 2.76712 2.06189 2.48565 2.76711 2.48563 2.67797 2.06189 2.06285 2.01768 2.13022 2.13529 2.28962 1.94611 2.24541 2.09166 1.94616 2.24536 2.09167 2.28955 2.01771 2.13020 2.13528 2.10561 2.08999 2.08758 2.11370 2.10933 2.06016 2.09364 2.03425 2.15530 2.09364 2.03424 2.15530 2.11371 2.06015 2.10932 2.10561 2.08999 2.08759 2.12553 2.18902 0.00001 -3.14145 0.00016 -3.14153 -3.14155 -0.00006 -0.00013 -3.14149 0.00007 -3.14148 3.14145 -0.00010 3.14159 0.00025 0.00015 -3.14145 -0.00014 3.14145 3.14146 -0.00014 3.14147 -0.00013 -0.00001 3.14142 -0.00015 3.14150 -3.14158 0.00008 0.00015 -3.14124 -3.14151 0.00029 0.00001 -3.14158 3.14141 -0.00018 0.00030 -3.14130 0.00008 -3.14131 -3.14155 0.00024 -0.00018 3.14145 -0.00021 3.14148 3.14118 -0.00032 0.00012 -0.00017 0.00002 -0.00003 -0.00004 0.00003 -0.00003 -0.00004 0.00003 0.00012 -0.00017 0.00002 -0.00004 -0.00001 -0.00006 0.00001 0.00010 -0.00006 0.00010 -0.00004 0.00001 -0.00001 0.00008 0.00002 -0.00010 -0.00011 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 -0.00011 0.00008 0.00002 -0.00010 -0.00004 0.00003 0.00002 0.00007 -0.00008 0.00001 -0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00006 0.00007 0.00001 -0.00008 -0.00004 0.00003 0.00002 0.00011 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00005 0.00004 0.00001 -0.00015 0.00016 -0.00003 -0.00015 0.00016 -0.00003 0.00005 0.00004 0.00001 -0.00013 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00013 0.00000 0.00000 0.00006 -0.00001 -0.00005 -0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00000 0.00006 -0.00001 -0.00005 -0.00004 -0.00005 0.00010 0.00002 0.00004 -0.00006 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00006 0.00004 -0.00004 -0.00005 0.00010 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00025 -0.00044 0.00008 0.00002 -0.00030 0.00013 0.00002 -0.00030 0.00012 0.00024 -0.00043 0.00008 -0.00010 -0.00004 -0.00024 0.00004 0.00030 -0.00024 0.00030 -0.00010 0.00004 -0.00004 0.00045 0.00024 -0.00068 -0.00064 0.00039 -0.00022 -0.00017 0.00038 -0.00021 -0.00017 -0.00062 0.00044 0.00024 -0.00068 -0.00028 0.00016 0.00012 0.00030 -0.00051 0.00021 -0.00022 -0.00000 0.00022 -0.00022 -0.00000 0.00022 0.00030 0.00021 -0.00051 -0.00028 0.00016 0.00012 0.00033 0.00002 0.00001 -0.00011 -0.00013 -0.00000 0.00000 0.00013 0.00012 -0.00016 -0.00015 -0.00015 0.00010 0.00010 -0.00001 -0.00031 -0.00007 -0.00005 0.00013 0.00012 0.00011 0.00010 0.00019 0.00021 -0.00004 0.00018 0.00009 0.00006 -0.00013 -0.00016 -0.00003 -0.00021 0.00000 -0.00017 -0.00009 -0.00008 0.00009 0.00009 -0.00033 -0.00033 0.00006 -0.00013 0.00006 -0.00013 0.00023 0.00023 0.00009 -0.00003 0.00029 0.00017 0.00029 -0.00040 0.00009 -0.00013 -0.00015 0.00010 -0.00013 -0.00014 0.00010 0.00029 -0.00040 0.00009 -0.00023 -0.00003 -0.00022 0.00005 0.00029 -0.00022 0.00030 -0.00023 0.00005 -0.00004 0.00051 0.00023 -0.00073 -0.00064 0.00035 -0.00015 -0.00020 0.00034 -0.00015 -0.00020 -0.00063 0.00050 0.00023 -0.00073 -0.00032 0.00011 0.00021 0.00032 -0.00047 0.00015 -0.00021 -0.00001 0.00022 -0.00021 -0.00001 0.00022 0.00032 0.00015 -0.00047 -0.00032 0.00011 0.00021 0.00037 0.00004 0.00003 -0.00011 -0.00014 -0.00001 0.00000 0.00013 0.00011 -0.00017 -0.00014 -0.00015 0.00011 0.00011 -0.00003 -0.00033 -0.00005 -0.00004 0.00012 0.00011 0.00011 0.00009 0.00022 0.00023 -0.00006 0.00018 0.00010 0.00006 -0.00014 -0.00018 -0.00003 -0.00022 0.00000 -0.00018 -0.00009 -0.00007 0.00009 0.00011 -0.00033 -0.00034 0.00005 -0.00015 0.00005 -0.00015 0.00023 0.00023 0.00010 -0.00003 0.00031 0.00018 2.60356 2.67185 2.06829 2.69499 2.79135 2.48739 2.69502 2.79131 2.48740 2.60358 2.67184 2.06828 2.67774 2.06281 2.76689 2.06194 2.48594 2.76689 2.48592 2.67774 2.06194 2.06281 2.01819 2.13044 2.13456 2.28898 1.94646 2.24526 2.09147 1.94650 2.24521 2.09147 2.28893 2.01821 2.13042 2.13455 2.10529 2.09010 2.08780 2.11402 2.10886 2.06031 2.09343 2.03424 2.15552 2.09343 2.03423 2.15552 2.11402 2.06031 2.10886 2.10529 2.09010 2.08780 2.12590 2.18906 0.00004 -3.14157 0.00003 -3.14154 -3.14155 0.00007 -0.00002 3.14152 -0.00007 3.14156 3.14157 0.00001 3.14156 -0.00009 0.00010 -3.14149 -0.00002 3.14155 3.14157 -0.00004 -3.14150 0.00010 -0.00007 -3.14158 -0.00005 3.14157 3.14147 -0.00010 0.00012 -3.14146 -3.14150 0.00010 -0.00008 3.14153 3.14150 -0.00007 -0.00003 3.14154 0.00014 -3.14146 -3.14150 0.00009 0.00005 -3.14151 -0.00011 3.14145 3.14148 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000049 0.001176 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.220587e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 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 1.3776 1.4141 1.0944 1.4262 1.4772 1.3162 1.4262 1.4772 1.3162 1.3776 1.4141 1.0944 1.4171 1.0916 1.4643 1.0911 1.3153 1.4643 1.3153 1.4171 1.0911 1.0916 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 10 115.6046 122.0523 122.343 131.1857 111.5039 128.6525 119.8435 111.5065 128.6497 119.8438 131.1818 115.6062 122.0513 122.3425 120.6426 119.7478 119.6096 121.1062 120.8554 118.0383 119.9567 116.5539 123.4894 119.9568 116.5533 123.4899 121.1065 118.0381 120.8554 120.6424 119.7476 119.6099 121.7838 125.4216 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 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 0.0008 -179.9921 0.0094 -179.9964 -179.9978 -0.0036 -0.0074 180.0061 0.0042 180.0063 179.9921 -0.0058 179.9998 0.0142 0.0088 -179.9917 -0.0082 179.9917 179.9922 -0.008 -180.007 -0.0074 -0.0004 -180.0099 -0.0088 179.995 180.0007 0.0044 0.0087 -179.9799 -179.995 0.0164 0.0005 180.0006 179.9894 -0.0104 0.0171 180.0169 0.0047 -179.9839 -179.9975 0.0139 -0.0106 -180.0084 -0.0121 179.9937 179.9762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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1.0E-4 0.9456 -0.3253 4.0E-4 -4.0E-4 1.0E-4 1.0 -0.1108 0.0224 0.0884 -14.867 2.999 11.868 -5.305 1.07 4.235 -4.959 1.001 3.959 9 C 13 -0.3253 0.9456 2.0E-4 0.9456 0.3253 -4.0E-4 4.0E-4 -0.0 1.0 -0.1108 0.0224 0.0884 -14.87 3.002 11.868 -5.306 1.071 4.235 -4.96 1.001 3.959 10 C 13 0.8969 0.4423 1.0E-4 -0.4423 0.8969 4.0E-4 1.0E-4 -3.0E-4 1.0 -0.2901 -0.245 0.5351 -38.931 -32.88 71.811 -13.891 -11.732 25.624 -12.986 -10.968 23.954 11 C 13 0.9978 -0.0663 -1.0E-4 0.0663 0.9978 -0.0015 2.0E-4 0.0015 1.0 -0.0529 0.0158 0.0371 -7.096 2.117 4.979 -2.532 0.756 1.776 -2.367 0.706 1.661 12 C 13 3.0E-4 -0.0043 1.0 -0.0594 0.9982 0.0043 0.9982 0.0594 -1.0E-4 -0.0154 -0.0151 0.0304 -8.191 -8.03 16.221 -2.923 -2.865 5.788 -2.732 -2.679 5.411 13 H 1 -5.0E-4 -0.0059 1.0 0.0594 0.9982 0.0059 0.9982 -0.0594 2.0E-4 -0.0154 -0.0151 0.0304 -8.192 -8.031 16.223 -2.923 -2.866 5.789 -2.733 -2.679 5.412 14 H 1 0.0059 0.0243 0.9997 0.2481 0.9684 -0.025 0.9687 -0.2482 3.0E-4 -0.0102 -0.0102 0.0205 -5.466 -5.449 10.915 -1.95 -1.944 3.895 -1.823 -1.818 3.641 15 H 1 0.9994 -0.0345 2.0E-4 -2.0E-4 -2.0E-4 1.0 0.0345 0.9994 2.0E-4 -0.0347 -0.0063 0.041 -18.505 -3.377 21.882 -6.603 -1.205 7.808 -6.173 -1.127 7.299 16 H 1 0.9994 0.0345 -1.0E-4 1.0E-4 -5.0E-4 1.0 -0.0345 0.9994 5.0E-4 -0.0347 -0.0063 0.041 -18.505 -3.377 21.882 -6.603 -1.205 7.808 -6.173 -1.127 7.299 17 H 1 -0.0071 0.0288 0.9996 -0.2481 0.9683 -0.0297 0.9687 0.2482 -2.0E-4 -0.0102 -0.0102 0.0205 -5.465 -5.45 10.916 -1.95 -1.945 3.895 -1.823 -1.818 3.641 18 H 1 0.0 1.0 -1.0E-4 1.0 -0.0 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.5345 0.1616 0.373 -20.615 6.231 14.384 -7.356 2.223 5.133 -6.876 2.078 4.798 19 N 14 0.0007 1.9730 -0.0007 1.9730 81.2056 -42.0349 -71.0929 -0.0003 0.0007 0.0006 91.8463 -31.3941 -60.4522 -0.0003 0.0007 0.0006 0.0104 28.2135 0.0004 0.0020 4.8600 -0.0258 0.0001 0.5964 0.0013 0.0063 -227.8218 -462.7031 -66.1668 -0.0041 0.0136 -0.0023 0.0099 0.0008 0.0005 -255.3853 -484.0572 -106.5922 -0.0028 0.0060 0.0002 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 4-A -568.8445344 4.196863 0. 3.775782 8.829E-9 8.347E-5 44.7523112,0.1917175,-44.9440287,40.0304329,0.2005236,0.0123913 C01 [X(C12H6N2)] -0.3931531 0.6692993 -0.0035411 -0.000178217 0.000180742 -0.000012720 -0.000032294 -0.000202642 -0.000003733 0.000109363 0.000111515 0.000016951 -0.000146816 -0.000046973 0.000004167 0.000189908 -0.000066249 -0.000001260 -0.000069121 0.000241369 -0.000013646 -0.000055434 -0.000122495 0.000001757 0.000156046 -0.000123478 0.000017128 -0.000107010 -0.000009812 0.000004699 0.000062903 0.000085940 0.000002673 0.000031945 -0.000196307 0.000014219 0.000134840 -0.000011646 0.000006382 0.000022530 0.000056472 0.000003683 -0.000060356 0.000007658 0.000006231 0.000010826 0.000003682 0.000000254 -0.000043355 -0.000009611 -0.000006921 0.000029568 0.000033212 -0.000008539 -0.000008683 -0.000007661 -0.000000406 -0.000045521 0.000076079 -0.000011358 -0.000001119 0.000000205 -0.000019560 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:1.713,1.7466,-.002;.9632,.591,-.0013;-.4483,.3873,-.0057;-2.4311,-.7783,-.0091;-3.2955,-1.9127,-.0089;-4.67,-2.0058,-.0136;-5.3659,-.7748,-.0198;-4.6599,.454,-.0207;-3.196,.4854,-.0154;-1.1805,1.6702,-.0118;-.4411,2.9341,-.0128;.9759,2.9534,-.0081;2.8073,1.729,.0017;-5.1868,-2.9705,-.0128;-6.4574,-.7697,-.0238;-5.1933,1.4058,-.0251;-1.0134,3.8631,-.0171;1.5023,3.9097,-.0091;-1.1152,-.7475,-.0046;-2.4939,1.5977,-.016; Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2.a7.q3.m4 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:1.713,1.7466,-.002;.9632,.591,-.0013;-.4483,.3873,-.0057;-2.4311,-.7783,-.0091;-3.2955,-1.9127,-.0089;-4.67,-2.0058,-.0136;-5.3659,-.7748,-.0198;-4.6599,.454,-.0207;-3.196,.4854,-.0154;-1.1805,1.6702,-.0118;-.4411,2.9341,-.0128;.9759,2.9534,-.0081;2.8073,1.729,.0017;-5.1868,-2.9705,-.0128;-6.4574,-.7697,-.0238;-5.1933,1.4058,-.0251;-1.0134,3.8631,-.0171;1.5023,3.9097,-.0091;-1.1152,-.7475,-.0046;-2.4939,1.5977,-.016; phenazine-H2.a7.q3.m4 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 4 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 1.3776 1.4141 1.0944 1.4262 1.4772 1.3162 1.4262 1.4772 1.3162 1.3776 1.4141 1.0944 1.4171 1.0916 1.4643 1.0911 1.3153 1.4643 1.3153 1.4171 1.0911 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 115.6046 122.0523 122.343 131.1857 111.5039 128.6525 119.8435 111.5065 128.6497 119.8438 131.1818 115.6062 122.0513 122.3425 120.6426 119.7478 119.6096 121.1062 120.8554 118.0383 119.9567 116.5539 123.4894 119.9568 116.5533 123.4899 121.1065 118.0381 120.8554 120.6424 119.7476 119.6099 121.7838 125.4216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0008 -179.9921 0.0094 -179.9964 -179.9978 -0.0036 -0.0074 -179.9939 0.0042 -179.9937 179.9921 -0.0058 179.9998 0.0142 0.0088 -179.9917 -0.0082 179.9917 179.9922 -0.008 179.993 -0.0074 -0.0004 179.9901 -0.0088 179.995 -179.9993 0.0044 0.0087 -179.9799 -179.995 0.0164 0.0005 -179.9994 179.9894 -0.0104 0.0171 -179.9831 0.0047 -179.9839 -179.9975 0.0139 -0.0106 179.9916 -0.0121 179.9937 179.9762 -0.0181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00634 0.00775 0.00850 0.01180 0.01287 0.01450 0.01457 0.02090 0.02096 0.02245 0.02477 0.02526 0.02659 0.02730 0.02742 0.03013 0.03023 0.04299 0.09712 0.10609 0.10847 0.11075 0.12136 0.12142 0.13237 0.14142 0.14694 0.15198 0.15773 0.16502 0.18675 0.18691 0.19629 0.20746 0.26354 0.28364 0.29427 0.30532 0.32522 0.33825 0.34771 0.34781 0.35333 0.35369 0.35514 0.35557 0.38935 0.40481 0.43339 0.45203 0.45974 0.49411 0.55809 0.63361 Angle between quadratic step and forces= 34.76 degrees. 1 2 0.00034203 0.00000017 0.00000009 0.00000003 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 2.60327 2.67225 2.06820 2.69512 2.79150 2.48729 2.69515 2.79145 2.48730 2.60330 2.67224 2.06820 2.67797 2.06285 2.76712 2.06189 2.48565 2.76711 2.48563 2.67797 2.06189 2.06285 2.01768 2.13022 2.13529 2.28962 1.94611 2.24541 2.09166 1.94616 2.24536 2.09167 2.28955 2.01771 2.13020 2.13528 2.10561 2.08999 2.08758 2.11370 2.10933 2.06016 2.09364 2.03425 2.15530 2.09364 2.03424 2.15530 2.11371 2.06015 2.10932 2.10561 2.08999 2.08759 2.12553 2.18902 0.00001 -3.14145 0.00016 -3.14153 -3.14155 -0.00006 -0.00013 -3.14149 0.00007 -3.14148 3.14145 -0.00010 3.14159 0.00025 0.00015 -3.14145 -0.00014 3.14145 3.14146 -0.00014 3.14147 -0.00013 -0.00001 3.14142 -0.00015 3.14150 -3.14158 0.00008 0.00015 -3.14124 -3.14151 0.00029 0.00001 -3.14158 3.14141 -0.00018 0.00030 -3.14130 0.00008 -3.14131 -3.14155 0.00024 -0.00018 3.14145 -0.00021 3.14148 3.14118 -0.00032 0.00012 -0.00017 0.00002 -0.00003 -0.00004 0.00003 -0.00003 -0.00004 0.00003 0.00012 -0.00017 0.00002 -0.00004 -0.00001 -0.00006 0.00001 0.00010 -0.00006 0.00010 -0.00004 0.00001 -0.00001 0.00008 0.00002 -0.00010 -0.00011 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 -0.00011 0.00008 0.00002 -0.00010 -0.00004 0.00003 0.00002 0.00007 -0.00008 0.00001 -0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00006 0.00007 0.00001 -0.00008 -0.00004 0.00003 0.00002 0.00011 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 -0.00049 0.00006 -0.00001 0.00005 -0.00005 -0.00004 0.00009 -0.00006 0.00047 -0.00049 0.00007 -0.00018 -0.00005 -0.00024 0.00005 0.00007 -0.00024 0.00009 -0.00018 0.00005 -0.00005 0.00063 0.00003 -0.00066 -0.00086 0.00044 -0.00005 -0.00039 0.00039 0.00000 -0.00039 -0.00079 0.00060 0.00005 -0.00065 -0.00028 0.00020 0.00008 0.00031 -0.00048 0.00017 -0.00023 -0.00009 0.00032 -0.00023 -0.00008 0.00031 0.00030 0.00017 -0.00047 -0.00028 0.00020 0.00007 0.00069 0.00028 -0.00001 -0.00014 -0.00016 -0.00006 -0.00004 0.00006 0.00013 -0.00011 -0.00007 -0.00011 0.00014 0.00010 0.00000 -0.00025 -0.00015 -0.00015 0.00014 0.00015 0.00014 0.00014 0.00012 0.00013 0.00001 0.00017 0.00015 0.00009 -0.00001 -0.00008 -0.00015 -0.00035 -0.00009 -0.00029 -0.00001 -0.00001 0.00019 0.00018 -0.00030 -0.00029 -0.00008 -0.00028 -0.00004 -0.00024 0.00018 0.00015 0.00021 0.00011 0.00042 0.00032 0.00049 -0.00049 0.00006 -0.00001 0.00005 -0.00005 -0.00004 0.00009 -0.00006 0.00047 -0.00049 0.00007 -0.00018 -0.00005 -0.00024 0.00005 0.00007 -0.00024 0.00009 -0.00018 0.00005 -0.00005 0.00063 0.00003 -0.00066 -0.00086 0.00044 -0.00005 -0.00039 0.00039 0.00000 -0.00039 -0.00079 0.00060 0.00005 -0.00065 -0.00028 0.00020 0.00008 0.00031 -0.00048 0.00017 -0.00023 -0.00009 0.00032 -0.00023 -0.00008 0.00031 0.00030 0.00017 -0.00047 -0.00028 0.00020 0.00007 0.00069 0.00028 -0.00001 -0.00014 -0.00016 -0.00006 -0.00004 0.00006 0.00013 -0.00011 -0.00007 -0.00011 0.00014 0.00010 0.00000 -0.00025 -0.00015 -0.00015 0.00014 0.00015 0.00014 0.00014 0.00012 0.00013 0.00001 0.00017 0.00015 0.00009 -0.00001 -0.00008 -0.00015 -0.00035 -0.00009 -0.00029 -0.00001 -0.00001 0.00019 0.00018 -0.00030 -0.00029 -0.00008 -0.00028 -0.00004 -0.00024 0.00018 0.00015 0.00021 0.00011 0.00042 0.00032 2.60376 2.67175 2.06826 2.69511 2.79154 2.48724 2.69511 2.79154 2.48724 2.60376 2.67175 2.06826 2.67779 2.06279 2.76688 2.06195 2.48572 2.76688 2.48572 2.67779 2.06195 2.06279 2.01831 2.13024 2.13463 2.28876 1.94655 2.24536 2.09127 1.94655 2.24536 2.09127 2.28876 2.01831 2.13024 2.13463 2.10533 2.09020 2.08766 2.11401 2.10885 2.06033 2.09341 2.03415 2.15562 2.09341 2.03415 2.15562 2.11401 2.06033 2.10885 2.10533 2.09020 2.08766 2.12622 2.18930 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| 0.000171 0.000049 0.001300 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.841744e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 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 1.3776 1.4141 1.0944 1.4262 1.4772 1.3162 1.4262 1.4772 1.3162 1.3776 1.4141 1.0944 1.4171 1.0916 1.4643 1.0911 1.3153 1.4643 1.3153 1.4171 1.0911 1.0916 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 10 115.6046 122.0523 122.343 131.1857 111.5039 128.6525 119.8435 111.5065 128.6497 119.8438 131.1818 115.6062 122.0513 122.3425 120.6426 119.7478 119.6096 121.1062 120.8554 118.0383 119.9567 116.5539 123.4894 119.9568 116.5533 123.4899 121.1065 118.0381 120.8554 120.6424 119.7476 119.6099 121.7838 125.4216 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 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 0.0008 -179.9921 0.0094 180.0036 180.0022 -0.0036 -0.0074 180.0061 0.0042 180.0063 179.9921 -0.0058 -180.0002 0.0142 0.0088 -179.9917 -0.0082 179.9917 179.9922 -0.008 179.993 -0.0074 -0.0004 179.9901 -0.0088 -180.005 180.0007 0.0044 0.0087 180.0201 180.005 0.0164 0.0005 -179.9994 179.9894 -0.0104 0.0171 -179.9831 0.0047 180.0161 180.0025 0.0139 -0.0106 179.9916 -0.0121 -180.0063 -180.0238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 741.3204558793 20 20 20 1.00e+00 60 F 0.000000 1.377592 0.000000 2.553299 1.426197 0.000000 4.852729 3.660099 2.299973 0.000000 6.202914 4.940167 3.660095 1.426212 0.000000 7.404266 6.202904 4.852716 2.553285 1.377605 0.000000 7.514537 6.474785 5.052967 2.934787 2.362472 1.414088 0.000000 6.502739 5.624847 4.212129 2.546837 2.731841 2.459797 1.417119 0.000000 5.068439 4.160561 2.749395 1.477173 2.400173 2.894583 2.509276 1.464294 0.000000 2.894591 2.400144 1.477198 2.749399 4.160587 5.068438 4.847159 3.685832 2.337900 0.000000 2.459801 2.731804 2.546860 4.212133 5.624873 6.502739 6.165136 4.893801 3.685837 1.464294 0.000000 1.414092 2.362444 2.934810 5.052978 6.474807 7.514540 7.356386 6.165139 4.847164 2.509281 1.417122 0.000000 1.094443 2.166983 3.521306 5.807546 7.106803 8.358140 8.548104 7.575338 6.130766 3.988316 3.464811 2.203044 0.000000 8.358145 7.106801 5.807535 3.521299 2.166983 1.094442 2.203033 3.464802 3.988308 6.130767 7.575339 8.548109 9.273133 0.000000 8.549199 7.544416 6.119492 4.026393 3.362216 2.173272 1.091611 2.174509 3.494641 5.813690 7.065008 8.313557 9.595825 2.541336 0.000000 6.914797 6.210297 4.853113 3.521453 3.822890 3.451518 2.187414 1.091107 2.199252 4.021513 4.991926 6.360351 8.007219 4.376347 2.516101 0.000000 3.451523 3.822854 3.521476 4.853114 6.210329 6.914798 6.360350 4.991928 4.021521 2.199250 1.091108 2.187416 4.376358 8.007219 7.148472 4.848750 0.000000 2.173274 3.362192 4.026417 6.119504 7.544441 8.549204 8.313560 7.065015 5.813700 3.494648 2.174516 1.091612 2.541347 9.595832 9.233289 7.148478 2.516109 0.000000 3.770888 2.472130 1.316216 1.316224 2.472122 3.770876 4.250736 3.742806 2.418592 2.418604 3.742817 4.250750 4.638900 4.638892 5.342293 4.611725 4.611735 5.342309 0.000000 4.209554 3.600734 2.376847 2.376840 3.600769 4.209556 3.725173 2.449454 1.315347 1.315338 2.449451 3.725172 5.302846 5.302847 4.616755 2.706285 2.706284 4.616758 2.720411 0.000000 C12H6N2(3+,4) 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:3.7021,-.7508,-.0001;2.4701,-1.367,-.0001;1.15,-.8272,0;-1.15,-.8272,.0001;-2.4701,-1.3671,.0001;-3.7021,-.7507,0;-3.6782,.6631,-.0002;-2.4469,1.3647,-.0001;-1.1689,.6498,.0001;1.169,.6498,.0001;2.4469,1.3647,.0001;3.6782,.6631,-.0002;4.6366,-1.3205,-.0002;-4.6366,-1.3205,-.0001;-4.6166,1.2207,-.0005;-2.4244,2.4555,.0001;2.4244,2.4555,.0004;4.6167,1.2207,-.0003;0,-1.4675,.0001;0,1.2529,.0002; 2.3965790 0.4567621 0.3836438 1 -568.844534356 4.1969 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= 2.76D-14 1.59D-09 XBig12= 3.09D+03 4.48D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.76D-14 1.59D-09 XBig12= 7.44D+02 6.11D+00. 60 vectors produced by pass 2 Test12= 2.76D-14 1.59D-09 XBig12= 2.03D+01 1.63D+00. 60 vectors produced by pass 3 Test12= 2.76D-14 1.59D-09 XBig12= 4.63D-01 2.44D-01. 60 vectors produced by pass 4 Test12= 2.76D-14 1.59D-09 XBig12= 2.28D-03 7.28D-03. 60 vectors produced by pass 5 Test12= 2.76D-14 1.59D-09 XBig12= 9.76D-06 4.30D-04. 60 vectors produced by pass 6 Test12= 2.76D-14 1.59D-09 XBig12= 3.57D-08 2.37D-05. 36 vectors produced by pass 7 Test12= 2.76D-14 1.59D-09 XBig12= 1.44D-10 1.35D-06. 3 vectors produced by pass 8 Test12= 2.76D-14 1.59D-09 XBig12= 3.88D-13 6.19D-08. 2 vectors produced by pass 9 Test12= 2.76D-14 1.59D-09 XBig12= 1.37D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 461 with 63 vectors. Isotropic polarizability for W= 0.000000 167.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.606 -0.002 133.871 -0.001 -0.001 41.463 720.980 -0.017 355.782 -0.012 -0.000 66.656 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 0.00011 0.37581 0.00745 0.00745 0.37589 0.00012 0.02669 0.04063 0.02884 0.02884 0.04063 0.02669 0.00917 0.00917 0.00040 -0.01003 -0.01003 0.00039 -0.03653 -0.07421 0.04178 140.82578 2.79172 2.79260 140.85681 0.04381 10.00212 15.22621 10.80608 10.80566 15.22701 10.00266 13.66487 13.66567 0.58900 -14.94477 -14.94583 0.58707 -3.93411 -7.99237 0.01491 50.25014 0.99616 0.99647 50.26121 0.01563 3.56900 5.43309 3.85588 3.85573 5.43338 3.56920 4.87596 4.87625 0.21017 -5.33266 -5.33304 0.20948 -1.40379 -2.85188 0.01394 46.97442 0.93122 0.93151 46.98477 0.01461 3.33635 5.07892 3.60452 3.60438 5.07918 3.33653 4.55811 4.55838 0.19647 -4.98504 -4.98539 0.19583 -1.31228 -2.66597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -568.8445344 4.196863 0. 3.775782 2.65E-9 8.346E-5 0.1364717 0.1467773 44.7523029,0.191721,-44.9440239,40.0304294,0.2005237,0.0123913 C01 [X(C12H6N2)] -0.3931524 0.6692989 -0.0035411 0.5782401 0.0867722 0.0013862 -1.2912594 -1.2831151 -0.0004172 0.0053964 0.0044556 0.1182398 -0.162916 -0.0209796 -0.0013939 1.7551973 1.691565 0.0018997 -0.0064538 -0.0042817 0.235508 0.4038115 0.1216974 0.0004159 -1.8197132 -0.8675103 -0.0033528 0.0058992 0.0034868 0.1956651 -1.288449 -0.8778456 -0.0027136 1.0637526 0.8247329 0.0019249 -0.008414 -0.0049411 0.1956471 1.9895132 0.5566484 0.004734 -1.2190011 -0.460965 -0.0022966 0.0099322 0.0039952 0.2355299 -1.3543256 -0.2151593 -0.0047372 1.1624308 0.6497321 0.0026029 -0.0088794 -0.0023395 0.1182045 0.243019 -0.1513368 0.0009269 -0.3931097 -0.6347642 0.0008075 0.0016551 0.0016188 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0.000000233 -0.000019563 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:1.713,1.7466,-.002;.9632,.591,-.0013;-.4483,.3873,-.0057;-2.4311,-.7783,-.0091;-3.2955,-1.9127,-.0089;-4.67,-2.0058,-.0136;-5.3659,-.7748,-.0198;-4.6599,.454,-.0207;-3.196,.4854,-.0154;-1.1805,1.6702,-.0118;-.4411,2.9341,-.0128;.9759,2.9534,-.0081;2.8073,1.729,.0017;-5.1868,-2.9705,-.0128;-6.4574,-.7697,-.0238;-5.1933,1.4058,-.0251;-1.0134,3.8631,-.0171;1.5023,3.9097,-.0091;-1.1152,-.7475,-.0046;-2.4939,1.5977,-.016; Gaussian 16 28-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:1.713,1.7466,-.002;.9632,.591,-.0013;-.4483,.3873,-.0057;-2.4311,-.7783,-.0091;-3.2955,-1.9127,-.0089;-4.67,-2.0058,-.0136;-5.3659,-.7748,-.0198;-4.6599,.454,-.0207;-3.196,.4854,-.0154;-1.1805,1.6702,-.0118;-.4411,2.9341,-.0128;.9759,2.9534,-.0081;2.8073,1.729,.0017;-5.1868,-2.9705,-.0128;-6.4574,-.7697,-.0238;-5.1933,1.4058,-.0251;-1.0134,3.8631,-.0171;1.5023,3.9097,-.0091;-1.1152,-.7475,-.0046;-2.4939,1.5977,-.016; chk=phenazine-H2.a7.q3.m4.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.q3.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2.a7.q3.m4.chk" Charge = 3 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 46 43 741.3204558793 20 20 20 1.00e+00 60 F 0.000000 1.377592 0.000000 2.553299 1.426197 0.000000 4.852729 3.660099 2.299973 0.000000 6.202914 4.940167 3.660095 1.426212 0.000000 7.404266 6.202904 4.852716 2.553285 1.377605 0.000000 7.514537 6.474785 5.052967 2.934787 2.362472 1.414088 0.000000 6.502739 5.624847 4.212129 2.546837 2.731841 2.459797 1.417119 0.000000 5.068439 4.160561 2.749395 1.477173 2.400173 2.894583 2.509276 1.464294 0.000000 2.894591 2.400144 1.477198 2.749399 4.160587 5.068438 4.847159 3.685832 2.337900 0.000000 2.459801 2.731804 2.546860 4.212133 5.624873 6.502739 6.165136 4.893801 3.685837 1.464294 0.000000 1.414092 2.362444 2.934810 5.052978 6.474807 7.514540 7.356386 6.165139 4.847164 2.509281 1.417122 0.000000 1.094443 2.166983 3.521306 5.807546 7.106803 8.358140 8.548104 7.575338 6.130766 3.988316 3.464811 2.203044 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-0.0 1.0 -0.12 0.0251 0.0949 -16.105 3.374 12.731 -5.747 1.204 4.543 -5.372 1.126 4.247 10 C 13 0.89 0.4559 1.0E-4 -0.4559 0.89 4.0E-4 1.0E-4 -3.0E-4 1.0 -0.3127 -0.2657 0.5784 -41.956 -35.654 77.61 -14.971 -12.722 27.693 -13.995 -11.893 25.888 11 C 13 0.9985 -0.0543 -1.0E-4 0.0543 0.9985 -0.0011 1.0E-4 0.0011 1.0 -0.0602 0.0144 0.0458 -8.08 1.933 6.147 -2.883 0.69 2.194 -2.695 0.645 2.051 12 C 13 -0.0582 0.9983 -0.0015 -0.0 0.0015 1.0 0.9983 0.0582 -1.0E-4 -0.0156 -0.0148 0.0304 -8.342 -7.87 16.213 -2.977 -2.808 5.785 -2.783 -2.625 5.408 13 H 1 0.0582 0.9983 -0.0022 -0.0 0.0023 1.0 0.9983 -0.0582 2.0E-4 -0.0156 -0.0148 0.0304 -8.344 -7.871 16.215 -2.977 -2.809 5.786 -2.783 -2.626 5.409 14 H 1 0.2478 0.9688 0.0011 -6.0E-4 -0.001 1.0 0.9688 -0.2478 3.0E-4 -0.0106 -0.01 0.0205 -5.635 -5.31 10.945 -2.011 -1.895 3.906 -1.88 -1.771 3.651 15 H 1 0.9994 -0.0334 2.0E-4 -2.0E-4 -3.0E-4 1.0 0.0334 0.9994 3.0E-4 -0.0357 -0.0056 0.0413 -19.072 -2.984 22.057 -6.805 -1.065 7.87 -6.362 -0.996 7.357 16 H 1 0.9994 0.0334 -1.0E-4 1.0E-4 -5.0E-4 1.0 -0.0334 0.9994 5.0E-4 -0.0357 -0.0056 0.0413 -19.072 -2.984 22.057 -6.805 -1.065 7.87 -6.362 -0.996 7.357 17 H 1 -0.2478 0.9688 0.0013 6.0E-4 -0.0012 1.0 0.9688 0.2478 -3.0E-4 -0.0106 -0.01 0.0205 -5.636 -5.31 10.946 -2.011 -1.895 3.906 -1.88 -1.771 3.651 18 H 1 0.0 1.0 -1.0E-4 1.0 -0.0 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.5776 0.1705 0.4071 -22.277 6.576 15.701 -7.949 2.346 5.602 -7.431 2.193 5.237 19 N 14 0.0007 1.8999 -0.0007 1.8999 82.0087 -41.4481 -71.0789 -0.0003 0.0007 0.0005 92.1815 -31.2754 -60.9061 -0.0003 0.0007 0.0005 0.0105 27.4342 0.0004 0.0021 4.5527 -0.0257 0.0002 0.6699 0.0013 0.0063 -211.5925 -462.8525 -67.9673 -0.0042 0.0129 -0.0026 0.0097 0.0007 0.0004 -253.1455 -483.1386 -106.0778 -0.0037 0.0058 0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS11 ZGHIDA 2020-01-28T00:00:00.000 0 phenazine-H2.a7.q3.m4 3 4 Version=EM64L-G16RevB.01 State=4-A HF=-568.9963802 S2=4.191437 S2-1=0. S2A=3.775055 RMSD=7.494e-09 Dipole=-0.3785746,0.6445113,-0.0034198 Quadrupole=44.9602082,0.3213311,-45.2815393,40.100712,0.2022371,0.0112327 PG=C01 [X(C12H6N2)] 0 1.7130260525 1.7466354657 -0.0020291029 0 0.9632294871 0.5909694787 -0.0013108704 0 -0.4483422811 0.3872937952 -0.0056644085 0 -2.4310878072 -0.778289526 -0.0091381446 0 -3.2955175916 -1.9126802426 -0.0089115978 0 -4.6699663583 -2.0057538299 -0.013619736 0 -5.3658529351 -0.7747585432 -0.0197810548 0 -4.6599163094 0.4540122619 -0.0206669685 0 -3.1959680767 0.4854181766 -0.01544591 0 -1.1805399779 1.6702442247 -0.011762422 0 -0.4411219536 2.934133734 -0.0127751763 0 0.9758612737 2.9533698937 -0.0080845574 0 2.8073207462 1.7290085201 0.0017254111 0 -5.1867706474 -2.9704898921 -0.0127950252 0 -6.4574442526 -0.7696595891 -0.0238371777 0 -5.1933291823 1.4058346812 -0.0250844875 0 -1.0133733555 3.8631255886 -0.0170633192 0 1.502292308 3.9096571843 -0.0090664061 0 -1.1152320804 -0.7474672527 -0.0046074013 0 -2.4938700583 1.5977112707 -0.0160066449