Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2+.q0.m3 EM64L-G16RevB.01 28-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 45 47 240 (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 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.q0.m3.gjf-172752/Gau-20909.inp" -scrdir="/temporal/zghida/phenazine-H2+.q0.m3.gjf-172752/" chk=phenazine-H2+.q0.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2+.q0.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 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 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 18 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 2 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 3 3 11 11 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 1 -0.1018 179.9569 0.078 -179.9793 0.065 -179.9865 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 434 240 739.6994339278 20 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01679 0.01683 0.01688 0.01689 0.01692 0.01699 0.01722 0.01931 0.01969 0.01975 0.01978 0.02130 0.02151 0.02163 0.02223 0.02275 0.02347 0.13914 0.15983 0.16000 0.16000 0.16006 0.16103 0.20898 0.21812 0.22004 0.23077 0.23811 0.24507 0.24977 0.25086 0.25910 0.31319 0.33525 0.33632 0.33645 0.33683 0.33761 0.34397 0.36960 0.38636 0.39024 0.39605 0.40279 0.41167 0.41710 0.43152 0.43914 0.45992 0.49548 0.49896 0.51271 0.52359 0.53675 -7.32217198e-07 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 2.56617 2.67224 2.05581 2.67837 2.76172 2.53099 2.69953 2.73150 2.53578 2.58779 2.05017 2.69875 2.05185 2.58839 2.05203 2.69853 2.05018 2.53724 2.72054 2.53277 2.55681 2.05047 2.02855 2.13384 2.12079 2.17655 2.02508 2.13457 2.12354 2.07794 2.08292 2.12232 2.09661 2.05230 2.13428 2.10818 2.09537 2.07964 2.11004 2.07913 2.09402 2.09597 2.13342 2.05380 2.07763 2.12078 2.08478 2.09726 2.10785 2.07807 2.04448 2.06275 2.17595 2.19444 2.04204 2.04984 0.00006 3.14145 -0.00008 -3.14147 -0.00006 -3.14152 0.00006 -3.14157 3.14153 -0.00011 -3.14151 0.00022 0.00001 -3.14153 -3.14158 0.00006 -0.00013 -3.14148 3.14146 0.00011 3.14137 -0.00022 0.00008 -3.14156 -3.14157 -0.00002 -0.00004 3.14157 -3.14159 0.00002 -0.00008 -3.14157 3.14149 0.00000 0.00016 3.14152 -3.14153 -0.00017 0.00001 -3.14134 -0.00008 -3.14155 3.14155 0.00008 -0.00002 3.14154 0.00009 3.14155 -0.00003 -0.00001 0.00004 0.00001 0.00018 -0.00010 -0.00007 -0.00010 0.00010 0.00008 -0.00000 -0.00006 -0.00001 0.00008 -0.00001 -0.00008 -0.00000 0.00012 -0.00004 -0.00013 0.00004 0.00002 0.00010 -0.00006 -0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00006 -0.00005 -0.00001 -0.00008 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00004 -0.00005 -0.00020 0.00063 -0.00017 -0.00008 0.00008 0.00007 -0.00001 0.00008 -0.00010 0.00005 -0.00001 0.00005 -0.00009 0.00008 0.00009 0.00012 -0.00016 -0.00017 0.00005 -0.00001 -0.00013 0.00014 0.00012 -0.00017 0.00038 -0.00021 0.00001 0.00007 -0.00008 -0.00002 -0.00006 0.00008 0.00001 -0.00009 0.00008 0.00003 0.00008 -0.00011 -0.00001 0.00006 -0.00004 -0.00002 -0.00009 0.00010 0.00002 -0.00010 0.00007 -0.00010 -0.00031 0.00041 0.00014 0.00027 0.00020 0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00005 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00003 0.00000 0.00004 0.00000 -0.00000 0.00002 -0.00001 -0.00010 -0.00008 0.00017 0.00014 0.00027 -0.00016 -0.00018 -0.00038 0.00024 0.00020 -0.00007 -0.00013 -0.00004 0.00021 -0.00004 -0.00022 -0.00006 0.00028 -0.00016 -0.00027 0.00019 0.00004 0.00053 -0.00023 -0.00030 -0.00030 0.00011 -0.00007 -0.00004 0.00005 -0.00019 0.00014 -0.00003 0.00020 -0.00017 -0.00004 0.00007 -0.00003 -0.00006 -0.00002 0.00008 -0.00005 -0.00021 0.00026 0.00013 0.00002 -0.00015 -0.00020 0.00013 0.00007 0.00040 -0.00017 -0.00022 -0.00053 -0.00013 -0.00012 -0.00017 0.00026 0.00019 -0.00023 0.00014 -0.00013 -0.00011 -0.00007 0.00016 0.00020 -0.00014 -0.00043 0.00001 -0.00010 -0.00002 -0.00013 0.00023 -0.00025 0.00026 -0.00022 0.00047 0.00044 -0.00017 -0.00008 -0.00005 0.00003 0.00008 0.00005 0.00000 -0.00003 0.00016 -0.00003 0.00020 0.00001 -0.00031 0.00016 -0.00013 0.00034 -0.00003 -0.00051 0.00013 -0.00011 0.00009 -0.00014 0.00004 0.00008 -0.00017 0.00008 -0.00006 -0.00004 0.00013 -0.00006 0.00090 -0.00033 -0.00027 -0.00030 0.00031 0.00019 0.00001 -0.00023 0.00001 0.00020 0.00001 -0.00031 0.00002 0.00037 -0.00004 -0.00043 0.00002 0.00008 0.00052 -0.00036 -0.00016 -0.00019 -0.00006 0.00031 -0.00025 0.00006 -0.00013 0.00006 -0.00005 0.00014 -0.00009 -0.00003 -0.00002 0.00005 -0.00003 0.00006 -0.00003 -0.00007 -0.00015 0.00022 0.00012 -0.00007 -0.00005 -0.00018 0.00003 0.00014 0.00030 -0.00048 0.00019 -0.00040 0.00014 0.00008 -0.00014 0.00026 0.00015 -0.00024 0.00012 -0.00013 -0.00012 -0.00008 0.00013 0.00017 -0.00012 -0.00038 0.00002 -0.00007 -0.00001 -0.00010 0.00020 -0.00024 0.00022 -0.00021 0.00043 0.00040 -0.00015 -0.00008 -0.00005 0.00002 0.00007 0.00003 -0.00000 -0.00004 0.00015 -0.00001 0.00019 0.00002 -0.00028 0.00015 -0.00012 0.00031 -0.00002 -0.00046 0.00013 -0.00007 0.00010 -0.00011 0.00004 0.00007 -0.00015 0.00007 2.56612 2.67220 2.05594 2.67831 2.76261 2.53066 2.69927 2.73120 2.53609 2.58798 2.05018 2.69852 2.05186 2.58859 2.05204 2.69822 2.05020 2.53761 2.72050 2.53233 2.55683 2.05055 2.02908 2.13348 2.12063 2.17637 2.02502 2.13488 2.12329 2.07801 2.08280 2.12238 2.09656 2.05244 2.13419 2.10815 2.09535 2.07968 2.11000 2.07919 2.09399 2.09591 2.13327 2.05401 2.07774 2.12071 2.08473 2.09708 2.10788 2.07822 2.04478 2.06227 2.17614 2.19404 2.04218 2.04992 -0.00008 -3.14147 0.00007 3.14147 0.00007 3.14154 -0.00005 3.14154 -3.14153 0.00006 3.14156 -0.00016 0.00003 3.14158 -3.14159 -0.00004 0.00006 3.14146 -3.14150 -0.00010 -3.14139 0.00018 -0.00008 3.14154 3.14156 -0.00000 0.00002 -3.14158 3.14159 -0.00001 0.00007 -3.14158 -3.14151 0.00002 -0.00012 -3.14152 3.14154 0.00014 -0.00001 3.14139 0.00005 3.14156 -3.14154 -0.00002 0.00002 -3.14157 -0.00006 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000040 0.000651 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.640894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.358 1.4141 1.0879 1.4173 1.4614 1.3393 1.4285 1.4454 1.3419 1.3694 1.0849 1.4281 1.0858 1.3697 1.0859 1.428 1.0849 1.3427 1.4396 1.3403 1.353 1.0851 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 116.2276 122.2601 121.5122 124.7072 116.0287 122.3017 121.6696 119.0575 119.3426 121.5999 120.1268 117.5881 122.285 120.7899 120.0558 119.1543 120.8961 119.1252 119.9787 120.0904 122.2358 117.6738 119.0393 121.5119 119.4488 120.1642 120.771 119.0648 117.1401 118.1869 124.673 125.7321 117.0005 117.4471 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 13 2 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 2 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 3 3 11 11 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 0.0035 -180.0081 -0.0047 180.0068 -0.0032 180.0043 0.0036 180.0014 -180.0038 -0.006 180.0048 0.0127 0.0007 180.0035 -179.9993 0.0035 -0.0075 180.0064 -180.0075 0.0064 -180.0129 -0.0129 0.0043 180.0017 180.0014 -0.0012 -0.0025 -180.0012 180.0 0.0014 -0.0045 -179.9987 -180.0058 0.0 0.0094 -180.0043 180.0038 -0.0098 0.0007 180.0147 -0.0047 180.0026 -180.0024 0.0048 -0.0009 -180.0032 0.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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-0.0374 -0.0096 0.047 -5.021 -1.292 6.313 -1.792 -0.461 2.252 -1.675 -0.431 2.106 10 C 13 0.0 -0.0 1.0 0.4082 0.9129 0.0 0.9129 -0.4082 -0.0 -0.1852 0.0325 0.1527 -24.849 4.364 20.485 -8.867 1.557 7.31 -8.289 1.456 6.833 11 C 13 -0.4914 0.871 0.0 0.0 -0.0 1.0 0.871 0.4914 -0.0 -0.5144 -0.3993 0.9138 -69.032 -53.584 122.617 -24.632 -19.12 43.753 -23.027 -17.874 40.901 12 C 13 -0.0 0.0 1.0 0.4767 0.8791 -0.0 0.8791 -0.4767 0.0 -0.026 0.0082 0.0178 -13.854 4.369 9.485 -4.943 1.559 3.385 -4.621 1.457 3.164 13 H 1 0.0 0.0 1.0 -0.4187 0.9081 -0.0 0.9081 0.4187 -0.0 -0.0018 -9.0E-4 0.0027 -0.947 -0.498 1.445 -0.338 -0.178 0.515 -0.316 -0.166 0.482 14 H 1 6.0E-4 8.0E-4 1.0 0.6331 0.774 -0.001 0.774 -0.6331 0.0 -9.0E-4 -8.0E-4 0.0017 -0.469 -0.44 0.909 -0.167 -0.157 0.324 -0.156 -0.147 0.303 15 H 1 0.3687 0.9296 -0.0 -0.0 0.0 1.0 0.9296 -0.3687 0.0 -0.0017 -5.0E-4 0.0022 -0.915 -0.242 1.158 -0.327 -0.087 0.413 -0.305 -0.081 0.386 16 H 1 0.3102 0.9507 2.0E-4 -1.0E-4 -2.0E-4 1.0 0.9507 -0.3102 1.0E-4 -0.0018 -0.0015 0.0033 -0.974 -0.812 1.786 -0.347 -0.29 0.637 -0.325 -0.271 0.596 17 H 1 1.0E-4 1.0E-4 1.0 0.7154 0.6987 -1.0E-4 -0.6987 0.7154 0.0 -0.0151 -0.0094 0.0245 -8.057 -5.007 13.065 -2.875 -1.787 4.662 -2.688 -1.67 4.358 18 H 1 -0.4339 0.9009 -1.0E-4 0.9009 0.4339 -2.0E-4 1.0E-4 2.0E-4 1.0 -0.0516 -0.0033 0.0548 -1.989 -0.126 2.115 -0.71 -0.045 0.755 -0.664 -0.042 0.706 19 N 14 -1.1073 0.3384 -0.0002 1.1579 -62.3603 -78.6991 -80.6102 -0.7451 0.0007 0.0000 11.5296 -4.8092 -6.7204 -0.7451 0.0007 0.0000 -24.1756 9.0374 0.0013 -9.6544 -10.2831 -0.0014 -0.7801 -0.0021 -0.0011 0.0005 -2523.0289 -675.8063 -80.7793 -65.5446 0.0163 17.8880 0.0001 0.0008 -0.0001 -535.1327 -527.2053 -134.9924 -0.0011 0.0029 -0.1730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -570.233188 2.035549 0. 2.000501 9.956E-9 9.566E-5 5.9277297,-0.9313592,-4.9963705,5.043365,0.0239216,0.0065243 C01 [X(C12H6N2)] -0.4429541 -0.1063716 -0.0012749 -0.000201315 -0.000020881 0.000011279 0.000093665 -0.000021670 -0.000002636 0.000075514 -0.000227189 0.000018275 -0.000202054 0.000082050 0.000007087 0.000162797 0.000059354 0.000010564 -0.000108340 0.000038453 -0.000004323 -0.000024785 -0.000116919 0.000002506 0.000153168 0.000122639 0.000017276 -0.000089841 -0.000245796 -0.000027530 -0.000282479 0.000204664 -0.000007660 0.000010958 -0.000123903 0.000009624 0.000124702 0.000091948 -0.000006306 0.000038850 -0.000003334 -0.000005355 -0.000019050 -0.000006645 -0.000001277 0.000002506 0.000004334 -0.000000461 0.000005433 0.000000775 -0.000002619 -0.000021630 -0.000015413 -0.000001707 -0.000022705 0.000005684 -0.000002925 0.000131587 0.000065517 -0.000016977 0.000173020 0.000106331 0.000003166 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:1.6235,1.6675,-.0028;.9285,.5008,-.002;-.4855,.4038,-.0064;-2.4635,-.7425,-.01;-3.1932,-1.9706,-.0093;-4.5625,-1.9565,-.014;-5.2808,-.7222,-.0198;-4.6188,.4769,-.0206;-3.1911,.5065,-.0157;-1.2152,1.67,-.0122;-.4979,2.9182,-.0132;.8535,2.8536,-.0085;2.711,1.6956,.0009;-2.6232,-2.8937,-.0049;-5.1159,-2.8906,-.0135;-6.3665,-.7425,-.0235;-5.1424,1.4271,-.0249;-1.0718,3.8391,-.0175;-1.122,-.7747,-.0053;-2.5553,1.6891,-.0167; Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2+.q0.m3 EM64L-G16RevB.01 54 C1[X(C12H6N2)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6235,1.6675,-.0028;.9285,.5008,-.002;-.4855,.4038,-.0064;-2.4635,-.7425,-.01;-3.1932,-1.9706,-.0093;-4.5625,-1.9565,-.014;-5.2808,-.7222,-.0198;-4.6188,.4769,-.0206;-3.1911,.5065,-.0157;-1.2152,1.67,-.0122;-.4979,2.9182,-.0132;.8535,2.8536,-.0085;2.711,1.6956,.0009;-2.6232,-2.8937,-.0049;-5.1159,-2.8906,-.0135;-6.3665,-.7425,-.0235;-5.1424,1.4271,-.0249;-1.0718,3.8391,-.0175;-1.122,-.7747,-.0053;-2.5553,1.6891,-.0167; phenazine-H2+.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.358 1.4141 1.0879 1.4173 1.4614 1.3393 1.4285 1.4454 1.3419 1.3694 1.0849 1.4281 1.0858 1.3697 1.0859 1.428 1.0849 1.3427 1.4396 1.3403 1.353 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 116.2276 122.2601 121.5122 124.7072 116.0287 122.3017 121.6696 119.0575 119.3426 121.5999 120.1268 117.5881 122.285 120.7899 120.0558 119.1543 120.8961 119.1252 119.9787 120.0904 122.2358 117.6738 119.0393 121.5119 119.4488 120.1642 120.771 119.0648 117.1401 118.1869 124.673 125.7321 117.0005 117.4471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 18 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 2 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 3 3 11 11 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 1 0.0035 179.9919 -0.0047 -179.9932 -0.0032 -179.9957 0.0036 -179.9986 179.9962 -0.006 -179.9952 0.0127 0.0007 -179.9965 -179.9993 0.0035 -0.0075 -179.9936 179.9925 0.0064 179.9871 -0.0129 0.0043 -179.9983 -179.9986 -0.0012 -0.0025 179.9988 -180.0 0.0014 -0.0045 -179.9987 179.9942 0.0 0.0094 179.9957 -179.9962 -0.0098 0.0007 -179.9853 -0.0047 -179.9974 179.9976 0.0048 -0.0009 179.9968 0.0053 179.9975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01295 0.01316 0.01667 0.01698 0.01730 0.01980 0.02209 0.02271 0.02295 0.02524 0.02600 0.02667 0.02810 0.02995 0.03144 0.03310 0.04041 0.10184 0.10446 0.10691 0.10778 0.12041 0.12423 0.17484 0.18351 0.18481 0.18757 0.19574 0.20040 0.20484 0.21381 0.21826 0.22929 0.24621 0.29282 0.33399 0.35016 0.35361 0.35644 0.36187 0.36257 0.36435 0.36493 0.36789 0.38623 0.40126 0.43637 0.46957 0.49862 0.50647 0.51582 0.52115 0.52902 0.58554 Angle between quadratic step and forces= 20.75 degrees. 1 2 0.00016090 0.00000004 0.00000003 0.00000001 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 2.56617 2.67224 2.05581 2.67837 2.76172 2.53099 2.69953 2.73150 2.53578 2.58779 2.05017 2.69875 2.05185 2.58839 2.05203 2.69853 2.05018 2.53724 2.72054 2.53277 2.55681 2.05047 2.02855 2.13384 2.12079 2.17655 2.02508 2.13457 2.12354 2.07794 2.08292 2.12232 2.09661 2.05230 2.13428 2.10818 2.09537 2.07964 2.11004 2.07913 2.09402 2.09597 2.13342 2.05380 2.07763 2.12078 2.08478 2.09726 2.10785 2.07807 2.04448 2.06275 2.17595 2.19444 2.04204 2.04984 0.00006 3.14145 -0.00008 -3.14147 -0.00006 -3.14152 0.00006 -3.14157 3.14153 -0.00011 -3.14151 0.00022 0.00001 -3.14153 -3.14158 0.00006 -0.00013 -3.14148 3.14146 0.00011 3.14137 -0.00022 0.00008 -3.14156 -3.14157 -0.00002 -0.00004 3.14157 -3.14159 0.00002 -0.00008 -3.14157 3.14149 0.00000 0.00016 3.14152 -3.14153 -0.00017 0.00001 -3.14134 -0.00008 -3.14155 3.14155 0.00008 -0.00002 3.14154 0.00009 3.14155 -0.00003 -0.00001 0.00004 0.00001 0.00018 -0.00010 -0.00007 -0.00010 0.00010 0.00008 -0.00000 -0.00006 -0.00001 0.00008 -0.00001 -0.00008 -0.00000 0.00012 -0.00004 -0.00013 0.00004 0.00002 0.00010 -0.00006 -0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00006 -0.00005 -0.00001 -0.00008 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00000 0.00015 0.00010 0.00093 -0.00046 -0.00034 -0.00051 0.00047 0.00029 -0.00002 -0.00030 -0.00002 0.00031 -0.00002 -0.00040 -0.00002 0.00052 -0.00004 -0.00056 0.00005 0.00007 0.00056 -0.00034 -0.00023 -0.00020 -0.00006 0.00023 -0.00016 0.00010 -0.00020 0.00011 -0.00008 0.00027 -0.00019 -0.00005 -0.00004 0.00008 -0.00005 0.00009 -0.00004 -0.00010 -0.00024 0.00034 0.00018 -0.00004 -0.00014 -0.00022 0.00004 0.00018 0.00036 -0.00033 -0.00002 -0.00043 0.00004 0.00002 -0.00006 0.00014 0.00008 -0.00012 0.00006 -0.00008 -0.00006 -0.00002 0.00007 0.00011 -0.00008 -0.00022 -0.00001 -0.00006 -0.00001 -0.00006 0.00013 -0.00011 0.00013 -0.00011 0.00022 0.00022 -0.00008 -0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00000 -0.00002 0.00008 -0.00002 0.00010 -0.00000 -0.00016 0.00007 -0.00007 0.00017 -0.00001 -0.00026 0.00008 -0.00005 0.00004 -0.00008 0.00002 0.00006 -0.00009 0.00004 -0.00015 -0.00000 0.00015 0.00010 0.00093 -0.00046 -0.00034 -0.00051 0.00047 0.00029 -0.00002 -0.00030 -0.00002 0.00031 -0.00002 -0.00040 -0.00002 0.00052 -0.00004 -0.00056 0.00005 0.00007 0.00056 -0.00034 -0.00023 -0.00020 -0.00006 0.00023 -0.00016 0.00010 -0.00020 0.00011 -0.00008 0.00027 -0.00019 -0.00005 -0.00004 0.00008 -0.00005 0.00009 -0.00004 -0.00010 -0.00024 0.00034 0.00018 -0.00004 -0.00014 -0.00022 0.00004 0.00018 0.00036 -0.00033 -0.00002 -0.00043 0.00004 0.00002 -0.00006 0.00014 0.00008 -0.00012 0.00006 -0.00008 -0.00006 -0.00002 0.00007 0.00011 -0.00008 -0.00022 -0.00001 -0.00006 -0.00001 -0.00006 0.00013 -0.00011 0.00013 -0.00011 0.00022 0.00022 -0.00008 -0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00000 -0.00002 0.00008 -0.00002 0.00010 -0.00000 -0.00016 0.00007 -0.00007 0.00017 -0.00001 -0.00026 0.00008 -0.00005 0.00004 -0.00008 0.00002 0.00006 -0.00009 0.00004 2.56603 2.67224 2.05596 2.67847 2.76265 2.53053 2.69919 2.73099 2.53625 2.58809 2.05015 2.69845 2.05183 2.58870 2.05201 2.69812 2.05017 2.53776 2.72050 2.53221 2.55686 2.05054 2.02912 2.13351 2.12056 2.17635 2.02502 2.13479 2.12337 2.07804 2.08272 2.12243 2.09653 2.05257 2.13409 2.10813 2.09533 2.07972 2.10998 2.07922 2.09398 2.09587 2.13317 2.05414 2.07781 2.12074 2.08464 2.09704 2.10789 2.07825 2.04484 2.06242 2.17593 2.19401 2.04208 2.04986 -0.00000 3.14159 0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000040 0.000582 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.214108e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.358 1.4141 1.0879 1.4173 1.4614 1.3393 1.4285 1.4454 1.3419 1.3694 1.0849 1.4281 1.0858 1.3697 1.0859 1.428 1.0849 1.3427 1.4396 1.3403 1.353 1.0851 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 116.2276 122.2601 121.5122 124.7072 116.0287 122.3017 121.6696 119.0575 119.3426 121.5999 120.1268 117.5881 122.285 120.7899 120.0558 119.1543 120.8961 119.1252 119.9787 120.0904 122.2358 117.6738 119.0393 121.5119 119.4488 120.1642 120.771 119.0648 117.1401 118.1869 124.673 125.7321 117.0005 117.4471 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 13 2 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 2 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 3 3 11 11 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 0.0035 179.9919 -0.0047 -179.9932 -0.0032 180.0043 0.0036 -179.9986 -180.0038 -0.006 -179.9952 0.0127 0.0007 180.0035 -179.9993 0.0035 -0.0075 -179.9936 179.9925 0.0064 179.9871 -0.0129 0.0043 -179.9983 180.0014 -0.0012 -0.0025 -180.0012 -180.0 0.0014 -0.0045 180.0013 179.9942 0.0 0.0094 179.9957 180.0038 -0.0098 0.0007 -179.9853 -0.0047 180.0026 179.9976 0.0048 -0.0009 179.9968 0.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 45 750.4004542586 20 20 20 1.00e+00 60 F 0.000000 1.357960 0.000000 2.458588 1.417334 0.000000 4.744583 3.612687 2.286122 0.000000 6.036191 4.805858 3.601269 1.428531 0.000000 7.169333 6.015789 4.710928 2.424807 1.369401 0.000000 7.306185 6.328689 4.925799 2.817458 2.432479 1.428117 0.000000 6.354807 5.547395 4.133984 2.476361 2.832430 2.434032 1.369718 0.000000 4.952601 4.119655 2.707593 1.445448 2.477050 2.818999 2.424170 1.427998 0.000000 2.838678 2.441830 1.461438 2.716265 4.143187 4.935129 4.717200 3.606652 2.293030 0.000000 2.462714 2.806935 2.514512 4.155000 5.582531 6.346900 6.010708 4.789712 3.615196 1.439646 0.000000 1.414091 2.353933 2.791821 4.892197 6.296637 7.243558 7.100420 5.966100 4.676275 2.383337 1.353004 0.000000 1.087887 2.145839 3.447638 5.720076 6.949814 8.138871 8.349572 7.430426 6.020710 3.926285 3.434016 2.188905 0.000000 6.232034 4.912966 3.929743 2.157125 1.084901 2.153915 3.432015 3.917071 3.447256 4.775910 6.188286 6.716977 7.036664 0.000000 8.136111 6.930928 5.682813 3.413238 2.131571 1.085792 2.174693 3.404022 3.904509 6.001241 7.420820 8.284303 9.071630 2.492795 0.000000 8.345586 7.400289 5.991757 3.903080 3.402713 2.174454 1.085886 2.131121 3.412248 5.688292 6.916756 8.066025 9.399277 4.317445 2.485597 0.000000 6.770206 6.141250 4.768095 3.447307 3.917119 3.432894 2.153708 1.084911 2.157607 3.934764 4.877990 6.163288 7.858050 5.001577 4.317771 2.491113 0.000000 3.461345 3.891766 3.485032 4.788251 6.184840 6.765575 6.206505 4.887224 3.949375 2.173857 1.085061 2.162949 4.347985 6.909184 7.851342 7.001779 4.731533 0.000000 3.674459 2.414847 1.339342 1.341877 2.391658 3.637830 4.159207 3.714058 2.433642 2.446416 3.745257 4.131152 4.560027 2.596881 4.519857 5.244670 4.583875 4.614039 0.000000 4.178880 3.680945 2.436467 2.433265 3.714802 4.161551 3.639019 2.393149 1.342651 1.340283 2.396596 3.602243 5.266353 4.583237 5.246913 4.520835 2.600343 2.612154 2.850343 0.000000 C12H6N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:3.67,-.7368,-.0001;2.4791,-1.3894,-.0001;1.2114,-.7554,0;-1.0746,-.7393,.0001;-2.3266,-1.4271,0;-3.4993,-.72,-.0001;-3.4919,.7081,-.0001;-2.3129,1.4053,-.0001;-1.0677,.7062,.0002;1.2253,.7059,.0001;2.4768,1.4175,0;3.6084,.6759,-.0001;4.6213,-1.2646,-.0001;-2.304,-2.5118,0;-4.4503,-1.2441,-.0001;-4.4377,1.2415,-.0002;-2.2819,2.4897,-.0001;2.4496,2.5022,0;.0649,-1.4478,.0002;.0802,1.4025,.0001; 2.2406495 0.4912690 0.4029262 1 -570.233188036 2.0355 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=844965984. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.83D-14 1.59D-09 XBig12= 1.03D+03 1.71D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.83D-14 1.59D-09 XBig12= 1.59D+02 1.58D+00. 60 vectors produced by pass 2 Test12= 2.83D-14 1.59D-09 XBig12= 2.21D+00 2.30D-01. 60 vectors produced by pass 3 Test12= 2.83D-14 1.59D-09 XBig12= 3.03D-02 3.44D-02. 60 vectors produced by pass 4 Test12= 2.83D-14 1.59D-09 XBig12= 3.87D-04 4.00D-03. 60 vectors produced by pass 5 Test12= 2.83D-14 1.59D-09 XBig12= 2.02D-06 1.67D-04. 54 vectors produced by pass 6 Test12= 2.83D-14 1.59D-09 XBig12= 5.73D-09 6.61D-06. 27 vectors produced by pass 7 Test12= 2.83D-14 1.59D-09 XBig12= 1.98D-11 3.98D-07. 3 vectors produced by pass 8 Test12= 2.83D-14 1.59D-09 XBig12= 8.49D-14 2.24D-08. 1 vectors produced by pass 9 Test12= 2.83D-14 1.59D-09 XBig12= 4.51D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 445 with 63 vectors. Isotropic polarizability for W= 0.000000 142.50 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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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) 0 3-A -570.233188 2.03555 0. 2.000501 3.044E-9 9.567E-5 0.1440665 0.1532262 5.9277457,-0.9313668,-4.9963789,5.0433792,0.0239216,0.0065244 C01 [X(C12H6N2)] -0.4429528 -0.1063724 -0.0012748 0.0732505 -0.1079122 0.000719 -0.229909 -0.2274759 -0.000292 0.0011436 0.0001802 -0.0508562 0.11883 0.0699803 0.0005784 0.13546 -0.0087388 0.0001799 0.0003724 -0.0000507 -0.1073834 0.0849683 0.1432601 -0.0006718 -0.2021195 -0.1254098 0.0000889 0.0002392 0.0012398 0.1657606 -0.2182523 -0.084123 -0.0009691 0.3959517 0.2123586 0.0011735 -0.0022538 -0.0004529 0.1450336 0.0220554 -0.0790123 0.0006786 0.0131615 0.1365821 -0.0006382 0.0004642 -0.0009538 -0.1203214 -0.2022097 0.0206018 -0.000374 0.1232334 0.2124015 -0.0004259 -0.0006654 -0.0007407 -0.103469 0.1733867 -0.095549 0.0012042 -0.1920924 -0.1043694 -0.000626 0.0014263 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-0.000016975 0.000173023 0.000106374 0.000003168 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:1.6235,1.6675,-.0028;.9285,.5008,-.002;-.4855,.4038,-.0064;-2.4635,-.7425,-.01;-3.1932,-1.9706,-.0093;-4.5625,-1.9565,-.014;-5.2808,-.7222,-.0198;-4.6188,.4769,-.0206;-3.1911,.5065,-.0157;-1.2152,1.67,-.0122;-.4979,2.9182,-.0132;.8535,2.8536,-.0085;2.711,1.6956,.0009;-2.6232,-2.8937,-.0049;-5.1159,-2.8906,-.0135;-6.3665,-.7425,-.0235;-5.1424,1.4271,-.0249;-1.0718,3.8391,-.0175;-1.122,-.7747,-.0053;-2.5553,1.6891,-.0167; 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:1.6235,1.6675,-.0028;.9285,.5008,-.002;-.4855,.4038,-.0064;-2.4635,-.7425,-.01;-3.1932,-1.9706,-.0093;-4.5625,-1.9565,-.014;-5.2808,-.7222,-.0198;-4.6188,.4769,-.0206;-3.1911,.5065,-.0157;-1.2152,1.67,-.0122;-.4979,2.9182,-.0132;.8535,2.8536,-.0085;2.711,1.6956,.0009;-2.6232,-2.8937,-.0049;-5.1159,-2.8906,-.0135;-6.3665,-.7425,-.0235;-5.1424,1.4271,-.0249;-1.0718,3.8391,-.0175;-1.122,-.7747,-.0053;-2.5553,1.6891,-.0167; chk=phenazine-H2+.q0.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2+.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 47 45 750.4004542586 20 20 20 1.00e+00 60 F 0.000000 1.357960 0.000000 2.458588 1.417334 0.000000 4.744583 3.612687 2.286122 0.000000 6.036191 4.805858 3.601269 1.428531 0.000000 7.169333 6.015789 4.710928 2.424807 1.369401 0.000000 7.306185 6.328689 4.925799 2.817458 2.432479 1.428117 0.000000 6.354807 5.547395 4.133984 2.476361 2.832430 2.434032 1.369718 0.000000 4.952601 4.119655 2.707593 1.445448 2.477050 2.818999 2.424170 1.427998 0.000000 2.838678 2.441830 1.461438 2.716265 4.143187 4.935129 4.717200 3.606652 2.293030 0.000000 2.462714 2.806935 2.514512 4.155000 5.582531 6.346900 6.010708 4.789712 3.615196 1.439646 0.000000 1.414091 2.353933 2.791821 4.892197 6.296637 7.243558 7.100420 5.966100 4.676275 2.383337 1.353004 0.000000 1.087887 2.145839 3.447638 5.720076 6.949814 8.138871 8.349572 7.430426 6.020710 3.926285 3.434016 2.188905 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4.73039 4.74270 4.75949 4.76240 4.77679 4.79087 4.84775 4.85877 4.86687 4.88889 4.91355 4.92390 4.97693 4.97947 4.99770 5.01158 5.04166 5.13187 5.21297 5.27817 5.32898 5.37311 5.44595 5.49259 5.61047 5.67072 5.73652 5.75564 5.78941 5.80536 5.86175 5.90552 5.98771 6.29132 6.33875 6.35833 6.40944 6.54574 6.91170 7.03571 7.05416 7.07535 7.08446 7.14652 7.16392 7.19130 7.19189 7.19638 7.21364 7.22385 7.23471 7.23939 7.25373 7.26682 7.35581 7.37636 7.41071 7.42438 7.43018 7.46930 7.47774 7.48193 7.48623 7.49436 7.53272 7.55365 7.55594 7.56853 7.59924 7.59939 7.62533 7.63295 7.63400 7.64413 7.81300 7.81538 7.83202 7.83244 7.85845 7.87008 7.88563 7.92425 7.95149 7.99886 8.02409 8.08811 8.09804 8.16056 8.21318 8.24950 8.26153 8.30250 8.32111 8.34571 8.35913 8.37578 8.38575 8.40187 8.41008 8.41761 8.44182 8.45525 8.52387 8.56454 8.57802 8.64609 8.71632 8.72699 8.75511 9.24487 9.33174 9.44039 9.56044 9.61965 9.65281 9.68270 9.81231 10.34495 10.40997 10.44511 10.57318 10.64189 10.73907 11.11529 11.22681 11.25713 11.67788 24.62444 24.88718 25.07392 25.11034 25.29161 25.31012 25.44718 25.59056 25.81144 25.89767 25.99245 26.06032 36.20395 36.37324 -14.33994 -14.33923 -10.24303 -10.24243 -10.23441 -10.23361 -10.21179 -10.21105 -10.20939 -10.20068 -10.20060 -10.19986 -10.19484 -10.19453 -0.99525 -0.92760 -0.87786 -0.84797 -0.77795 -0.76876 -0.74591 -0.69192 -0.65501 -0.62262 -0.58895 -0.57288 -0.55604 -0.51257 -0.49805 -0.48506 -0.45928 -0.45659 -0.44877 -0.44601 -0.42163 -0.39061 -0.38552 -0.38099 -0.36732 -0.34237 -0.32513 -0.28356 -0.27016 -0.26825 -0.24149 -0.14112 -0.10896 -0.08210 -0.04595 -0.02164 -0.00868 -0.00453 0.00201 0.00879 0.01713 0.02539 0.03013 0.03500 0.04524 0.04981 0.06083 0.06178 0.06812 0.07505 0.08187 0.08796 0.08916 0.09360 0.09420 0.10302 0.10661 0.10821 0.11118 0.11544 0.12042 0.12552 0.12674 0.12796 0.12952 0.13475 0.13794 0.14538 0.14807 0.16108 0.16433 0.16459 0.16566 0.17537 0.17968 0.18069 0.18638 0.19658 0.20638 0.21154 0.21155 0.21900 0.22015 0.22404 0.22638 0.23184 0.23537 0.24047 0.24403 0.24719 0.25160 0.25395 0.25969 0.26688 0.27028 0.27514 0.27678 0.28049 0.28320 0.29050 0.29756 0.30194 0.30470 0.30583 0.31124 0.31924 0.32172 0.32328 0.32741 0.33535 0.33787 0.34518 0.35133 0.36074 0.36622 0.37313 0.37689 0.38364 0.40227 0.40397 0.40409 0.42064 0.42305 0.43626 0.43855 0.44464 0.44970 0.46055 0.46583 0.46764 0.47269 0.48337 0.49406 0.50214 0.50219 0.50656 0.51419 0.51861 0.52134 0.52179 0.52742 0.53044 0.54056 0.54067 0.55089 0.55557 0.55899 0.57259 0.57469 0.57895 0.58036 0.58613 0.59869 0.60336 0.60464 0.61091 0.61792 0.62427 0.62801 0.62982 0.63858 0.64223 0.64430 0.65089 0.65584 0.66634 0.67267 0.67413 0.68727 0.68869 0.69127 0.69909 0.70480 0.71849 0.72098 0.72644 0.72704 0.73211 0.73589 0.73976 0.74768 0.74947 0.75480 0.76003 0.76922 0.78094 0.78604 0.80059 0.80274 0.81240 0.81991 0.82419 0.82523 0.83271 0.83781 0.84462 0.84552 0.85115 0.87501 0.87542 0.87937 0.89318 0.91348 0.91706 0.92741 0.92818 0.94259 0.94521 0.96137 0.96285 0.96357 0.96868 0.97697 0.98958 0.99517 1.00132 1.01732 1.03301 1.05773 1.08476 1.09359 1.09765 1.11041 1.12155 1.12793 1.14327 1.15291 1.15560 1.19153 1.20230 1.21851 1.22616 1.24794 1.26275 1.26537 1.27048 1.27638 1.27911 1.28515 1.30303 1.31074 1.31510 1.32497 1.33829 1.34691 1.35431 1.35568 1.35800 1.36275 1.38264 1.38915 1.39729 1.41393 1.42759 1.42991 1.43094 1.44018 1.44542 1.45847 1.46675 1.47608 1.48388 1.50495 1.50968 1.51435 1.52161 1.52999 1.53515 1.54360 1.55012 1.55630 1.56215 1.56475 1.59715 1.61069 1.61601 1.62426 1.63880 1.63992 1.66988 1.67509 1.69789 1.71215 1.72353 1.72548 1.73735 1.75685 1.76643 1.76693 1.77426 1.78503 1.81420 1.81827 1.85469 1.86249 1.89773 1.90847 1.91383 1.92875 1.93285 1.95785 1.96499 1.97121 1.97417 1.99160 2.00124 2.00565 2.01494 2.01531 2.02863 2.02986 2.06921 2.07099 2.08384 2.08689 2.09659 2.13931 2.15784 2.15886 2.16926 2.21551 2.21900 2.24544 2.25750 2.25918 2.29996 2.31714 2.34370 2.35178 2.35814 2.38070 2.41653 2.41999 2.42542 2.42883 2.44059 2.46644 2.50810 2.54292 2.55177 2.55943 2.56457 2.57529 2.59359 2.60380 2.61650 2.64247 2.66006 2.66842 2.66938 2.69956 2.71284 2.72914 2.73266 2.74530 2.74954 2.75005 2.76261 2.76825 2.79005 2.81479 2.81530 2.81698 2.82333 2.83718 2.83897 2.86064 2.86239 2.86658 2.87988 2.88550 2.88608 2.89986 2.90049 2.93345 2.94790 2.96841 2.99110 2.99302 2.99946 3.00482 3.00735 3.02510 3.03075 3.04528 3.05084 3.05872 3.06241 3.08234 3.09604 3.10368 3.10439 3.13506 3.13724 3.14703 3.16164 3.16965 3.17977 3.21516 3.22515 3.22685 3.24675 3.25795 3.26413 3.26825 3.29554 3.30657 3.30883 3.32621 3.33847 3.35055 3.35869 3.36027 3.37018 3.38475 3.39944 3.43007 3.43155 3.45312 3.46907 3.47467 3.48860 3.52813 3.54016 3.56736 3.57056 3.57482 3.60873 3.61179 3.63679 3.65831 3.67234 3.69938 3.70077 3.71396 3.73060 3.74777 3.76064 3.76465 3.76862 3.78434 3.78793 3.79150 3.80146 3.80715 3.81598 3.82818 3.86709 3.87060 3.89038 3.92216 3.96359 3.97728 3.98318 4.00194 4.01892 4.03140 4.04344 4.09391 4.12499 4.12798 4.13602 4.14631 4.17647 4.22873 4.23614 4.24087 4.27091 4.27680 4.29793 4.31144 4.31414 4.34881 4.35831 4.36285 4.40253 4.40265 4.41728 4.43805 4.45157 4.46417 4.47543 4.48284 4.49142 4.53730 4.54333 4.55734 4.59440 4.59761 4.60534 4.64439 4.65818 4.69632 4.70690 4.72150 4.73424 4.74413 4.76158 4.76660 4.78217 4.79837 4.85624 4.86572 4.87382 4.89359 4.91470 4.92475 4.97728 4.98477 4.99970 5.01300 5.04396 5.13695 5.21419 5.27992 5.33342 5.37354 5.45234 5.50048 5.61630 5.67192 5.73714 5.76283 5.79048 5.81083 5.86644 5.91114 5.98934 6.29999 6.33935 6.36416 6.42331 6.54672 6.91508 7.07012 7.07801 7.09897 7.11831 7.16428 7.19657 7.19925 7.20156 7.21387 7.22471 7.23540 7.24007 7.24497 7.26988 7.27835 7.35723 7.38996 7.41673 7.42861 7.43791 7.46946 7.47767 7.48191 7.48834 7.49493 7.53639 7.55357 7.55948 7.57325 7.60079 7.60333 7.62593 7.63886 7.64074 7.64512 7.81998 7.83035 7.83236 7.83903 7.86522 7.87411 7.89555 7.94266 7.95408 8.00464 8.02794 8.09070 8.10190 8.17317 8.22332 8.25573 8.26877 8.30552 8.33043 8.34672 8.37581 8.37753 8.39752 8.40196 8.41635 8.41772 8.44695 8.45525 8.52392 8.57144 8.58542 8.65076 8.71637 8.72722 8.75752 9.25586 9.33215 9.44053 9.57060 9.62600 9.65342 9.68271 9.81232 10.34582 10.41111 10.44619 10.57411 10.64245 10.73967 11.11663 11.22838 11.25823 11.67947 24.63279 24.88917 25.08542 25.11681 25.29175 25.31629 25.44719 25.59055 25.81474 25.89768 25.99703 26.06033 36.20437 36.37369 3-A. 0.0 0.0 1.0 0.861 -0.5086 -0.0 0.5086 0.861 -0.0 -0.2045 0.0051 0.1994 -27.445 0.681 26.764 -9.793 0.243 9.55 -9.155 0.227 8.928 1 C 13 0.9999 0.0134 -1.0E-4 1.0E-4 0.0 1.0 -0.0134 0.9999 -0.0 -0.5549 -0.4271 0.9819 -74.458 -57.309 131.767 -26.568 -20.449 47.018 -24.836 -19.116 43.953 2 C 13 1.0E-4 0.0 1.0 0.5531 0.8331 -1.0E-4 0.8331 -0.5531 -1.0E-4 -0.1098 -0.0187 0.1285 -14.732 -2.513 17.245 -5.257 -0.897 6.154 -4.914 -0.838 5.752 3 C 13 -1.0E-4 -0.0 1.0 -0.0236 0.9997 0.0 0.9997 0.0236 1.0E-4 -0.0351 0.0124 0.0226 -4.704 1.667 3.036 -1.678 0.595 1.083 -1.569 0.556 1.013 4 C 13 -0.118 0.993 0.0 0.993 0.118 2.0E-4 -2.0E-4 -0.0 1.0 -0.0117 -0.0065 0.0182 -1.574 -0.868 2.442 -0.562 -0.31 0.871 -0.525 -0.289 0.814 5 C 13 -1.0E-4 0.0 1.0 0.2363 0.9717 -0.0 0.9717 -0.2363 1.0E-4 -0.0256 0.0113 0.0143 -3.439 1.52 1.919 -1.227 0.542 0.685 -1.147 0.507 0.64 6 C 13 0.2484 0.9687 -0.0 0.9687 -0.2484 1.0E-4 -1.0E-4 0.0 1.0 -0.0101 -0.0064 0.0165 -1.356 -0.862 2.218 -0.484 -0.308 0.792 -0.452 -0.288 0.74 7 C 13 -2.0E-4 1.0E-4 1.0 0.2604 0.9655 -0.0 0.9655 -0.2604 2.0E-4 -0.0222 0.0077 0.0145 -2.98 1.036 1.944 -1.063 0.37 0.694 -0.994 0.346 0.648 8 C 13 0.0183 0.9998 -0.0 0.9998 -0.0183 2.0E-4 -2.0E-4 0.0 1.0 -0.0125 4.0E-4 0.0121 -1.674 0.049 1.625 -0.597 0.018 0.58 -0.558 0.016 0.542 9 C 13 1.0E-4 -0.0 1.0 0.8497 -0.5273 -1.0E-4 0.5273 0.8497 -1.0E-4 -0.0403 -0.0115 0.0518 -5.409 -1.542 6.951 -1.93 -0.55 2.48 -1.804 -0.514 2.319 10 C 13 0.0 -0.0 1.0 0.3851 0.9229 0.0 0.9229 -0.3851 -0.0 -0.1901 0.033 0.1571 -25.507 4.424 21.083 -9.102 1.579 7.523 -8.508 1.476 7.033 11 C 13 -0.4895 0.872 0.0 0.0 -0.0 1.0 0.872 0.4895 -0.0 -0.5554 -0.448 1.0035 -74.535 -60.12 134.654 -26.596 -21.452 48.048 -24.862 -20.054 44.916 12 C 13 -0.0 0.0 1.0 0.4839 0.8751 -0.0 0.8751 -0.4839 0.0 -0.0252 0.0067 0.0186 -13.455 3.549 9.907 -4.801 1.266 3.535 -4.488 1.184 3.304 13 H 1 0.0 0.0 1.0 -0.3993 0.9168 -0.0 0.9168 0.3993 -0.0 -0.0017 -0.001 0.0027 -0.916 -0.514 1.43 -0.327 -0.183 0.51 -0.305 -0.171 0.477 14 H 1 1.0E-4 1.0E-4 1.0 0.6184 0.7858 -2.0E-4 0.7858 -0.6184 0.0 -0.001 -7.0E-4 0.0017 -0.517 -0.379 0.897 -0.185 -0.135 0.32 -0.173 -0.127 0.299 15 H 1 0.36 0.933 -0.0 -0.0 0.0 1.0 0.933 -0.36 0.0 -0.0017 -4.0E-4 0.002 -0.882 -0.21 1.092 -0.315 -0.075 0.39 -0.294 -0.07 0.364 16 H 1 0.3145 0.9493 3.0E-4 -1.0E-4 -2.0E-4 1.0 0.9493 -0.3145 1.0E-4 -0.0017 -0.0015 0.0033 -0.927 -0.821 1.748 -0.331 -0.293 0.624 -0.309 -0.274 0.583 17 H 1 1.0E-4 1.0E-4 1.0 0.7295 0.6839 -2.0E-4 -0.6839 0.7295 0.0 -0.015 -0.0099 0.0249 -8.004 -5.296 13.3 -2.856 -1.89 4.746 -2.67 -1.767 4.436 18 H 1 -0.3903 0.9207 -1.0E-4 0.9207 0.3903 -2.0E-4 1.0E-4 2.0E-4 1.0 -0.0542 -0.0035 0.0577 -2.09 -0.134 2.224 -0.746 -0.048 0.794 -0.697 -0.045 0.742 19 N 14 -1.2087 0.3774 -0.0002 1.2662 -64.2338 -81.1724 -83.1397 -0.8323 0.0008 -0.0000 11.9482 -4.9904 -6.9577 -0.8323 0.0008 -0.0000 -28.4654 10.4480 0.0015 -11.0678 -11.6581 -0.0013 -1.1876 0.0759 -0.0011 0.0005 -2604.9766 -711.1098 -95.2170 -75.4490 0.0184 20.7780 -0.0003 0.0011 -0.0002 -554.5624 -550.9196 -144.7772 -0.0014 0.0035 -0.2506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 ZGHIDA 2020-01-29T00:00:00.000 0 phenazine-H2+.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-570.4019479 S2=2.032714 S2-1=0. S2A=2.000445 RMSD=7.355e-09 Dipole=-0.4850878,-0.1133831,-0.0013982 Quadrupole=6.1807785,-1.0079358,-5.1728427,5.2069138,0.0250185,0.0068162 PG=C01 [X(C12H6N2)] 0 1.6234898613 1.6674915473 -0.0027926716 0 0.9285435847 0.5008273373 -0.0019698273 0 -0.4854559859 0.4037707786 -0.0064244939 0 -2.4634582387 -0.7424619217 -0.0099601912 0 -3.1931594343 -1.9705646406 -0.0092838908 0 -4.5624795476 -1.9564551911 -0.0140173933 0 -5.2808260503 -0.722168382 -0.0197697783 0 -4.618768561 0.4769171963 -0.0206421584 0 -3.1910849564 0.506476336 -0.0156731424 0 -1.2151712431 1.669978602 -0.0121943527 0 -0.497942084 2.9182427024 -0.0131754542 0 0.853506344 2.8535548035 -0.0084768429 0 2.7110084395 1.6955804016 0.0008889011 0 -2.6231717244 -2.8936603247 -0.0048922758 0 -5.1159498564 -2.8905934538 -0.0134690205 0 -6.3665152193 -0.7425294294 -0.0234588726 0 -5.1424101764 1.4270813111 -0.0249470051 0 -1.0718428404 3.8390989645 -0.0174698816 0 -1.1219750688 -0.7746516848 -0.0052900704 0 -2.5553112426 1.6890594477 -0.0166815781