Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2+.a1.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;-2.6836,-2.9334,-.0098;-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+.a1.q0.m3.gjf-172733/Gau-18061.inp" -scrdir="/temporal/zghida/phenazine-H2+.a1.q0.m3.gjf-172733/" chk=phenazine-H2+.a1.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+.a1.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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 10 19 5 9 19 6 13 7 14 8 15 9 16 20 11 20 12 17 18 1.3646 1.4258 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 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 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 1 11 3 9 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 12 12 19 20 12 3 10 19 19 9 19 19 6 13 13 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 120.7675 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 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 D49 12 2 2 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 13 13 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 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 11 11 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 12 12 3 11 18 10 19 11 20 11 20 4 4 6 13 6 13 8 20 8 20 3 3 7 14 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 0.078 179.9999 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 -179.9366 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|estimate D2E/DX2 240 A 240 A 434 240 739.7884123250 20 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01679 0.01684 0.01688 0.01690 0.01693 0.01699 0.01730 0.01964 0.01970 0.01981 0.02086 0.02131 0.02151 0.02191 0.02223 0.02348 0.02352 0.15098 0.15891 0.16000 0.16000 0.16007 0.16058 0.18732 0.22002 0.22658 0.22758 0.24486 0.24754 0.25004 0.25182 0.26515 0.32197 0.33630 0.33632 0.33676 0.33683 0.33713 0.34785 0.36639 0.38652 0.38763 0.39252 0.40485 0.41146 0.41760 0.43103 0.44823 0.45780 0.49007 0.49899 0.50281 0.51097 0.54808 -3.22952027e-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 D49 2.59141 2.66580 2.67986 2.76058 2.53831 2.70142 2.73411 2.53279 2.58685 2.05000 2.70038 2.05190 2.58700 2.05188 2.69988 2.05018 2.53282 2.70008 2.53163 2.59961 2.05060 2.05467 2.13828 2.10938 2.04198 2.12111 2.12010 2.07539 2.08160 2.12620 2.09685 2.05172 2.13461 2.10989 2.09433 2.07897 2.10922 2.07926 2.09470 2.09558 2.13377 2.05383 2.07943 2.11586 2.08789 2.09451 2.10869 2.07998 2.10178 2.05312 2.12828 2.08044 2.09273 2.11002 2.04115 2.05437 0.00001 0.00002 3.14156 -0.00006 -3.14148 0.00009 -3.14157 3.14151 -0.00014 -3.14146 0.00031 0.00005 -3.14148 -3.14155 0.00011 -0.00026 -3.14141 3.14134 0.00018 3.14126 -0.00033 0.00012 -3.14155 -3.14154 -0.00003 -0.00008 3.14155 3.14159 0.00004 -0.00013 -3.14155 3.14142 0.00001 0.00030 3.14146 -3.14146 -0.00030 0.00000 -3.14115 -0.00007 -3.14159 3.14158 0.00006 -0.00002 3.14151 0.00002 -3.14152 3.14154 -0.00001 0.00006 -0.00005 -0.00013 0.00011 0.00003 -0.00004 -0.00004 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00009 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00005 -0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00004 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 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00007 0.00011 0.00008 -0.00009 0.00012 0.00012 -0.00004 -0.00003 0.00006 -0.00004 0.00001 -0.00002 0.00001 0.00008 0.00006 -0.00011 0.00007 -0.00009 0.00002 0.00007 -0.00001 0.00010 0.00006 -0.00015 0.00025 -0.00010 -0.00007 0.00020 -0.00013 0.00006 -0.00019 0.00013 -0.00000 -0.00011 0.00011 0.00001 0.00011 -0.00012 0.00005 0.00013 -0.00018 -0.00005 -0.00014 0.00019 0.00003 -0.00014 0.00011 0.00007 -0.00017 0.00009 -0.00011 0.00015 -0.00003 0.00023 0.00028 0.00004 -0.00004 -0.00002 0.00004 -0.00005 -0.00011 -0.00007 -0.00002 0.00002 -0.00004 -0.00014 0.00000 -0.00004 0.00005 0.00001 0.00013 -0.00011 0.00008 -0.00016 0.00016 0.00020 -0.00010 -0.00005 -0.00005 -0.00001 0.00005 0.00003 0.00001 -0.00002 0.00009 0.00001 0.00011 0.00004 -0.00018 0.00006 -0.00010 0.00013 0.00003 -0.00021 0.00011 0.00007 0.00007 0.00003 0.00003 0.00007 -0.00003 -0.00005 0.00001 -0.00001 0.00012 -0.00009 -0.00047 0.00035 0.00014 -0.00021 -0.00019 0.00006 0.00003 -0.00003 0.00008 0.00002 0.00003 0.00002 -0.00020 -0.00002 0.00017 -0.00034 0.00012 0.00009 -0.00003 0.00004 -0.00006 -0.00004 0.00010 -0.00007 -0.00002 0.00012 -0.00033 0.00021 -0.00012 0.00039 -0.00026 0.00001 0.00020 -0.00021 0.00001 -0.00022 0.00021 -0.00012 -0.00027 0.00039 0.00011 0.00020 -0.00031 -0.00000 0.00017 -0.00017 -0.00013 0.00034 -0.00021 0.00014 -0.00008 -0.00006 -0.00022 -0.00034 -0.00005 0.00001 0.00006 0.00005 -0.00010 -0.00002 -0.00000 0.00014 0.00015 -0.00010 -0.00027 -0.00002 -0.00008 -0.00010 -0.00016 0.00016 -0.00018 0.00025 -0.00010 0.00032 0.00024 -0.00008 -0.00003 -0.00002 0.00003 0.00004 0.00002 -0.00001 -0.00003 0.00010 -0.00004 0.00012 -0.00002 -0.00020 0.00014 -0.00006 0.00028 -0.00003 -0.00037 -0.00002 -0.00006 -0.00004 -0.00008 0.00000 0.00002 0.00003 -0.00003 0.00007 0.00001 0.00011 -0.00016 -0.00036 0.00043 0.00005 -0.00009 -0.00006 0.00002 0.00000 0.00003 0.00004 0.00003 0.00001 0.00002 -0.00012 0.00004 0.00005 -0.00026 0.00003 0.00011 0.00004 0.00003 0.00003 0.00002 -0.00005 0.00017 -0.00012 0.00005 -0.00012 0.00008 -0.00006 0.00020 -0.00014 0.00000 0.00009 -0.00010 0.00002 -0.00011 0.00009 -0.00007 -0.00014 0.00021 0.00007 0.00006 -0.00012 0.00003 0.00003 -0.00006 -0.00006 0.00017 -0.00011 0.00002 0.00007 -0.00009 0.00001 -0.00006 -0.00001 -0.00003 0.00004 0.00009 -0.00015 -0.00013 -0.00008 0.00012 0.00017 -0.00015 -0.00040 -0.00002 -0.00012 -0.00005 -0.00015 0.00030 -0.00029 0.00033 -0.00026 0.00048 0.00045 -0.00018 -0.00008 -0.00008 0.00002 0.00009 0.00005 -0.00000 -0.00005 0.00019 -0.00003 0.00023 0.00001 -0.00038 0.00020 -0.00017 0.00041 0.00000 -0.00059 0.00009 0.00001 0.00003 -0.00004 0.00003 0.00009 -0.00001 -0.00008 0.00008 -0.00000 2.59153 2.66564 2.67950 2.76101 2.53836 2.70133 2.73405 2.53282 2.58686 2.05004 2.70041 2.05193 2.58701 2.05190 2.69976 2.05022 2.53287 2.69982 2.53166 2.59972 2.05064 2.05470 2.13831 2.10939 2.04193 2.12128 2.11997 2.07544 2.08147 2.12628 2.09679 2.05192 2.13447 2.10989 2.09442 2.07887 2.10924 2.07916 2.09479 2.09551 2.13363 2.05404 2.07950 2.11592 2.08777 2.09454 2.10872 2.07992 2.10173 2.05330 2.12816 2.08046 2.09279 2.10993 2.04117 2.05431 -0.00001 -0.00002 -3.14159 0.00004 3.14155 -0.00004 3.14155 -3.14156 0.00003 3.14158 -0.00009 0.00003 3.14159 3.14158 -0.00004 0.00004 3.14148 -3.14151 -0.00007 -3.14144 0.00011 -0.00006 3.14156 3.14157 -0.00001 0.00001 -3.14159 3.14159 -0.00001 0.00006 -3.14158 -3.14153 0.00002 -0.00008 -3.14153 3.14155 0.00011 0.00000 3.14144 0.00002 -3.14158 -3.14157 0.00002 0.00001 -3.14158 0.00001 3.14158 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000027 0.000887 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.563046e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 10 19 5 9 19 6 13 7 14 8 15 9 16 20 11 20 12 17 18 1.3713 1.4107 1.4181 1.4608 1.3432 1.4295 1.4468 1.3403 1.3689 1.0848 1.429 1.0858 1.369 1.0858 1.4287 1.0849 1.3403 1.4288 1.3397 1.3757 1.0851 1.0873 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 1 11 3 9 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 12 12 19 20 12 3 10 19 19 9 19 19 6 13 13 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 122.5142 120.8584 116.997 121.5304 121.4726 118.9112 119.2666 121.8222 120.1408 117.555 122.3042 120.8877 119.9963 119.116 120.8496 119.1331 120.0173 120.0679 122.2561 117.6759 119.1427 121.23 119.6272 120.0067 120.8191 119.1742 120.4234 117.6353 121.9413 119.2004 119.9044 120.8952 116.9494 117.7066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 12 2 2 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 13 13 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 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 11 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 12 3 11 18 10 19 11 20 11 20 4 4 6 13 6 13 8 20 8 20 3 3 7 14 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 0.0003 0.0009 -180.002 -0.0032 180.0064 0.005 180.0016 -180.0046 -0.0081 180.0077 0.0178 0.0028 180.0067 180.0025 0.0064 -0.0146 180.0103 -180.0144 0.0106 -180.0188 -0.019 0.0069 180.0023 180.0028 -0.0018 -0.0046 -180.0025 180.0 0.002 -0.0077 -179.9975 -180.0098 0.0004 0.0171 -180.0074 180.0074 -0.0172 0.0 180.0251 -0.004 -179.9999 -180.0006 0.0035 -0.0012 -180.0046 0.001 180.0039 -180.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-0.0247 0.0737 -6.569 -3.316 9.886 -2.344 -1.183 3.527 -2.191 -1.106 3.297 10 C 13 1.0E-4 -0.0 1.0 0.62 0.7846 -0.0 0.7846 -0.62 -1.0E-4 -0.0659 -0.0116 0.0775 -8.85 -1.552 10.401 -3.158 -0.554 3.711 -2.952 -0.518 3.469 11 C 13 0.0 -0.0 1.0 0.999 0.0449 -0.0 -0.0449 0.999 0.0 -0.0818 -0.0453 0.1271 -10.981 -6.078 17.059 -3.918 -2.169 6.087 -3.663 -2.027 5.69 12 C 13 1.0E-4 -2.0E-4 1.0 -0.1969 0.9804 2.0E-4 0.9804 0.1969 -0.0 -0.002 -0.0017 0.0038 -1.076 -0.931 2.007 -0.384 -0.332 0.716 -0.359 -0.311 0.67 13 H 1 0.0 5.0E-4 1.0 0.1147 0.9934 -5.0E-4 0.9934 -0.1147 0.0 -7.0E-4 -7.0E-4 0.0014 -0.379 -0.355 0.735 -0.135 -0.127 0.262 -0.126 -0.119 0.245 14 H 1 -0.0 -1.0E-4 1.0 0.2013 0.9795 1.0E-4 0.9795 -0.2013 0.0 -6.0E-4 -4.0E-4 0.001 -0.328 -0.189 0.517 -0.117 -0.067 0.185 -0.11 -0.063 0.173 15 H 1 -2.0E-4 -2.0E-4 1.0 0.552 0.8338 3.0E-4 0.8338 -0.552 0.0 -0.0013 -0.0012 0.0025 -0.702 -0.65 1.352 -0.25 -0.232 0.483 -0.234 -0.217 0.451 16 H 1 1.0E-4 -1.0E-4 1.0 0.9834 0.1814 -1.0E-4 -0.1814 0.9834 1.0E-4 -0.0084 -0.0026 0.011 -4.476 -1.404 5.88 -1.597 -0.501 2.098 -1.493 -0.468 1.961 17 H 1 1.0E-4 -0.0 1.0 0.8564 -0.5163 -1.0E-4 0.5163 0.8564 -0.0 -0.0183 -0.0131 0.0314 -9.765 -7.014 16.779 -3.484 -2.503 5.987 -3.257 -2.34 5.597 18 H 1 2.0E-4 0.0 1.0 -0.3241 0.946 0.0 0.946 0.3241 -2.0E-4 -0.0417 -0.0166 0.0583 -1.61 -0.639 2.249 -0.574 -0.228 0.803 -0.537 -0.213 0.75 19 N 14 -1.2635 1.5382 -0.0004 1.9906 -62.7116 -79.3195 -80.6820 4.8759 0.0006 -0.0002 11.5261 -5.0818 -6.4443 4.8759 0.0006 -0.0002 -27.2929 13.5553 0.0021 -11.9917 20.3990 -0.0052 -1.0765 0.5322 -0.0022 0.0003 -2535.5396 -681.8728 -80.8988 89.3171 0.0152 31.4719 -0.0015 0.0009 -0.0003 -543.7589 -528.5048 -134.9658 -0.0047 0.0033 2.4886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -570.225088 2.005788 0. 2.000019 9.867E-9 6.038E-5 1.821498,2.96969,-4.7911879,7.1363232,0.0036024,0.0033712 C01 [X(C12H6N2)] -0.7426336 0.2486284 -0.0030191 0.000013996 0.000092902 -0.000001841 -0.000159868 -0.000049696 -0.000001273 0.000215792 -0.000061032 0.000026493 -0.000102918 0.000067329 0.000012747 0.000084967 0.000046170 0.000015010 0.000017245 -0.000033650 -0.000005983 -0.000016544 0.000031831 0.000003325 0.000095538 0.000058193 0.000030120 -0.000004865 -0.000139503 -0.000048617 0.000008450 0.000129233 -0.000006736 -0.000137019 -0.000085202 0.000005980 0.000063764 -0.000063264 0.000002526 -0.000021544 -0.000022741 -0.000002025 -0.000018126 0.000004461 -0.000000546 -0.000003893 -0.000017865 -0.000004333 -0.000031748 -0.000005865 -0.000002920 0.000019810 0.000023851 -0.000001550 0.000002642 0.000010112 -0.000002093 0.000009579 -0.000067424 -0.000023178 -0.000035260 0.000082158 0.000004893 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:1.5805,1.6779,-.004;.9375,.4666,-.003;-.4788,.395,-.0071;-2.4622,-.7444,-.0103;-3.1975,-1.9704,-.0098;-4.5662,-1.951,-.0141;-5.2823,-.7144,-.0194;-4.6171,.4821,-.0201;-3.1886,.5068,-.0154;-1.2068,1.6615,-.0122;-.4902,2.8976,-.0131;.8854,2.9054,-.0091;-2.6308,-2.8954,-.0058;-5.1224,-2.8836,-.0137;-6.368,-.7323,-.0228;-5.1376,1.434,-.024;-1.0694,3.8152,-.0171;1.4385,3.8415,-.0097;-1.1225,-.7839,-.006;-2.5463,1.6832,-.0163; Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2+.a1.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:1.5805,1.6779,-.004;.9375,.4666,-.003;-.4788,.395,-.0071;-2.4622,-.7444,-.0103;-3.1975,-1.9704,-.0098;-4.5662,-1.951,-.0141;-5.2824,-.7144,-.0194;-4.6171,.4821,-.0201;-3.1886,.5068,-.0154;-1.2068,1.6615,-.0122;-.4902,2.8976,-.0132;.8854,2.9054,-.0091;-2.6308,-2.8954,-.0058;-5.1224,-2.8836,-.0137;-6.368,-.7323,-.0228;-5.1376,1.434,-.024;-1.0694,3.8152,-.0171;1.4385,3.8415,-.0097;-1.1225,-.7839,-.006;-2.5463,1.6832,-.0163; phenazine-H2+.a1.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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 10 19 5 9 19 6 13 7 14 8 15 9 16 20 11 20 12 17 18 1.3713 1.4107 1.4181 1.4608 1.3432 1.4295 1.4468 1.3403 1.3689 1.0848 1.429 1.0858 1.369 1.0858 1.4287 1.0849 1.3403 1.4288 1.3397 1.3757 1.0851 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 11 3 9 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 12 12 19 20 12 3 10 19 19 9 19 19 6 13 13 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 122.5142 120.8584 116.997 121.5304 121.4726 118.9112 119.2666 121.8222 120.1408 117.555 122.3042 120.8877 119.9963 119.116 120.8496 119.1331 120.0173 120.0679 122.2561 117.6759 119.1427 121.23 119.6272 120.0067 120.8191 119.1742 120.4234 117.6353 121.9413 119.2004 119.9044 120.8952 116.9494 117.7066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D49 12 2 2 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 13 13 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 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 11 11 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 12 12 3 11 18 10 19 11 20 11 20 4 4 6 13 6 13 8 20 8 20 3 3 7 14 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 0.0003 0.0009 179.998 -0.0032 -179.9936 0.005 -179.9984 179.9954 -0.0081 -179.9923 0.0178 0.0028 -179.9933 -179.9975 0.0064 -0.0146 -179.9897 179.9856 0.0106 179.9812 -0.019 0.0069 -179.9977 -179.9972 -0.0018 -0.0046 179.9975 180.0 0.002 -0.0077 -179.9975 179.9902 0.0004 0.0171 179.9926 -179.9926 -0.0172 0.0 -179.9749 -0.004 -179.9999 179.9994 0.0035 -0.0012 179.9954 0.001 -179.9961 179.9967 -0.0004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01268 0.01516 0.01660 0.01719 0.01882 0.01977 0.02172 0.02254 0.02275 0.02398 0.02538 0.02659 0.02754 0.02867 0.03077 0.03213 0.03422 0.10430 0.10689 0.10785 0.11377 0.12038 0.12425 0.16330 0.17809 0.18722 0.18783 0.19832 0.19952 0.20534 0.21281 0.22169 0.22841 0.24578 0.29283 0.34148 0.35217 0.35369 0.35810 0.36222 0.36263 0.36474 0.36511 0.36762 0.38542 0.39990 0.43471 0.46777 0.48866 0.50271 0.50448 0.51980 0.52812 0.58603 Angle between quadratic step and forces= 38.59 degrees. 1 2 0.00017636 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 D49 2.59141 2.66580 2.67986 2.76058 2.53831 2.70142 2.73411 2.53279 2.58685 2.05000 2.70038 2.05190 2.58700 2.05188 2.69988 2.05018 2.53282 2.70008 2.53163 2.59961 2.05060 2.05467 2.13828 2.10938 2.04198 2.12111 2.12010 2.07539 2.08160 2.12620 2.09685 2.05172 2.13461 2.10989 2.09433 2.07897 2.10922 2.07926 2.09470 2.09558 2.13377 2.05383 2.07943 2.11586 2.08789 2.09451 2.10869 2.07998 2.10178 2.05312 2.12828 2.08044 2.09273 2.11002 2.04115 2.05437 0.00001 0.00002 3.14156 -0.00006 -3.14148 0.00009 -3.14157 3.14151 -0.00014 -3.14146 0.00031 0.00005 -3.14148 -3.14155 0.00011 -0.00026 -3.14141 3.14134 0.00018 3.14126 -0.00033 0.00012 -3.14155 -3.14154 -0.00003 -0.00008 3.14155 3.14159 0.00004 -0.00013 -3.14155 3.14142 0.00001 0.00030 3.14146 -3.14146 -0.00030 0.00000 -3.14115 -0.00007 -3.14159 3.14158 0.00006 -0.00002 3.14151 0.00002 -3.14152 3.14154 -0.00001 0.00006 -0.00005 -0.00013 0.00011 0.00003 -0.00004 -0.00004 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00009 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00005 -0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00004 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 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00018 -0.00024 -0.00048 0.00049 0.00010 -0.00010 -0.00020 0.00009 0.00003 0.00001 0.00006 0.00001 0.00004 0.00001 -0.00014 0.00002 0.00013 -0.00032 0.00003 0.00020 0.00002 0.00003 -0.00006 0.00007 0.00000 0.00011 -0.00011 0.00007 -0.00020 0.00014 -0.00007 0.00029 -0.00022 -0.00001 0.00016 -0.00015 0.00000 -0.00016 0.00016 -0.00008 -0.00023 0.00031 0.00010 0.00011 -0.00021 -0.00005 0.00006 -0.00002 -0.00004 0.00034 -0.00030 0.00008 0.00004 -0.00012 -0.00007 -0.00013 -0.00001 -0.00002 0.00003 0.00006 -0.00011 -0.00009 -0.00003 0.00008 0.00014 -0.00013 -0.00031 -0.00005 -0.00012 -0.00004 -0.00011 0.00026 -0.00018 0.00025 -0.00018 0.00033 0.00033 -0.00012 -0.00004 -0.00005 0.00003 0.00008 0.00004 0.00000 -0.00004 0.00013 -0.00004 0.00017 -0.00001 -0.00030 0.00013 -0.00013 0.00030 -0.00000 -0.00044 0.00007 -0.00000 0.00001 -0.00006 0.00002 0.00008 -0.00002 -0.00007 0.00006 0.00001 0.00018 -0.00024 -0.00048 0.00049 0.00010 -0.00010 -0.00020 0.00009 0.00003 0.00001 0.00006 0.00001 0.00004 0.00001 -0.00014 0.00002 0.00013 -0.00032 0.00003 0.00020 0.00002 0.00003 -0.00006 0.00007 0.00000 0.00011 -0.00011 0.00007 -0.00020 0.00014 -0.00007 0.00029 -0.00022 -0.00001 0.00016 -0.00015 0.00000 -0.00016 0.00016 -0.00008 -0.00023 0.00031 0.00010 0.00011 -0.00021 -0.00005 0.00006 -0.00002 -0.00004 0.00034 -0.00030 0.00008 0.00004 -0.00012 -0.00007 -0.00013 -0.00001 -0.00002 0.00003 0.00006 -0.00011 -0.00009 -0.00003 0.00008 0.00014 -0.00013 -0.00031 -0.00005 -0.00012 -0.00004 -0.00011 0.00026 -0.00018 0.00025 -0.00018 0.00033 0.00033 -0.00012 -0.00004 -0.00005 0.00003 0.00008 0.00004 0.00000 -0.00004 0.00013 -0.00004 0.00017 -0.00001 -0.00030 0.00013 -0.00013 0.00030 -0.00000 -0.00044 0.00007 -0.00000 0.00001 -0.00006 0.00002 0.00008 -0.00002 -0.00007 0.00006 0.00001 2.59159 2.66556 2.67938 2.76107 2.53841 2.70132 2.73392 2.53288 2.58688 2.05002 2.70044 2.05192 2.58704 2.05189 2.69973 2.05020 2.53295 2.69976 2.53165 2.59981 2.05062 2.05470 2.13821 2.10945 2.04198 2.12122 2.11999 2.07546 2.08139 2.12633 2.09678 2.05201 2.13439 2.10987 2.09449 2.07882 2.10923 2.07910 2.09486 2.09550 2.13355 2.05414 2.07953 2.11598 2.08768 2.09446 2.10875 2.07997 2.10175 2.05347 2.12797 2.08052 2.09277 2.10990 2.04109 2.05423 0.00000 -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 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000027 0.000647 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.782205e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 10 19 5 9 19 6 13 7 14 8 15 9 16 20 11 20 12 17 18 1.3713 1.4107 1.4181 1.4608 1.3432 1.4295 1.4468 1.3403 1.3689 1.0848 1.429 1.0858 1.369 1.0858 1.4287 1.0849 1.3403 1.4288 1.3397 1.3757 1.0851 1.0873 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 1 11 3 9 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 12 12 19 20 12 3 10 19 19 9 19 19 6 13 13 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 122.5142 120.8584 116.997 121.5304 121.4726 118.9112 119.2666 121.8222 120.1408 117.555 122.3042 120.8877 119.9963 119.116 120.8496 119.1331 120.0173 120.0679 122.2561 117.6759 119.1427 121.23 119.6272 120.0067 120.8191 119.1742 120.4234 117.6353 121.9413 119.2004 119.9044 120.8952 116.9494 117.7066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 12 2 2 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 13 13 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 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 11 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 12 3 11 18 10 19 11 20 11 20 4 4 6 13 6 13 8 20 8 20 3 3 7 14 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 0.0003 0.0009 179.998 -0.0032 180.0064 0.005 180.0016 179.9954 -0.0081 -179.9923 0.0178 0.0028 -179.9933 -179.9975 0.0064 -0.0146 180.0103 179.9856 0.0106 179.9812 -0.019 0.0069 -179.9977 180.0028 -0.0018 -0.0046 179.9975 180.0 0.002 -0.0077 -179.9975 179.9902 0.0004 0.0171 -180.0074 -179.9926 -0.0172 0.0 -179.9749 -0.004 -179.9999 -180.0006 0.0035 -0.0012 179.9954 0.001 -179.9961 -180.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 750.0530935209 20 20 20 1.00e+00 60 F 0.000000 1.371316 0.000000 2.426213 1.418121 0.000000 4.712915 3.609021 2.287450 0.000000 6.011599 4.799734 3.603685 1.429532 0.000000 7.138043 6.011362 4.712871 2.425421 1.368903 0.000000 7.267913 6.331029 4.930033 2.820303 2.433981 1.428977 0.000000 6.311965 5.554655 4.139237 2.479487 2.833710 2.433590 1.368982 0.000000 4.910825 4.126330 2.712127 1.446831 2.477242 2.817583 2.423889 1.428714 0.000000 2.787410 2.454775 1.460835 2.713814 4.141699 4.933168 4.717546 3.608501 2.293658 0.000000 2.403321 2.819259 2.502652 4.141711 5.570215 6.334314 6.000985 4.781885 3.605198 1.428822 0.000000 1.410680 2.439290 2.857084 4.952574 6.359507 7.301034 7.151541 6.012516 4.727665 2.434053 1.375653 0.000000 6.216943 4.902700 3.931703 2.157583 1.084815 2.153587 3.433323 3.918282 3.447686 4.774269 6.175922 6.783306 0.000000 8.107769 6.924334 5.684383 3.413549 2.130521 1.085821 2.175074 3.403368 3.903122 5.999144 7.408088 8.343008 2.491604 0.000000 8.305936 7.403274 5.996161 3.905821 3.403722 2.175249 1.085807 2.130802 3.412338 5.689325 6.908339 8.114497 4.318123 2.485929 0.000000 6.722571 6.151649 4.773246 3.450086 3.918387 3.432844 2.153249 1.084909 2.158271 3.937365 4.872434 6.200148 5.002776 4.317585 2.491294 0.000000 3.404555 3.903987 3.470849 4.767666 6.164595 6.743674 6.185988 4.867853 3.928929 2.158096 1.085131 2.156252 6.889925 7.829469 6.982464 4.713838 0.000000 2.168313 3.411836 3.943863 6.020494 7.434396 8.343240 8.119481 6.925017 5.703501 3.427796 2.147237 1.087284 7.870530 9.395291 9.047694 7.002915 2.508059 0.000000 3.656050 2.409890 1.343214 1.340296 2.390254 3.636134 4.160438 3.716835 2.436128 2.446870 3.735448 4.200296 2.594909 4.517482 5.245772 4.586916 4.599444 5.287046 0.000000 4.126870 3.690146 2.435998 2.429117 3.711186 4.157837 3.637936 2.393941 1.340310 1.339680 2.387981 3.642874 4.579428 5.243259 4.521067 2.603239 2.593587 4.531744 2.848476 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:3.6155,-.8326,-.0002;2.4273,-1.5171,-.0001;1.1893,-.8254,0;-1.0964,-.7371,.0002;-2.3706,-1.3852,0;-3.52,-.6416,-.0001;-3.4698,.7865,-.0002;-2.2705,1.4468,-.0001;-1.0471,.7089,.0003;1.2453,.6344,.0001;2.5091,1.3009,0;3.6787,.5767,-.0002;-2.3819,-2.4699,0;-4.4866,-1.1362,-.0002;-4.399,1.3481,-.0004;-2.2058,2.5298,-.0001;2.5059,2.3861,.0001;4.6446,1.076,-.0002;.0176,-1.4822,.0002;.122,1.3643,.0003; 2.2405873 0.4907867 0.4025997 1 -570.225088021 2.0058 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= 1.08D+03 1.74D+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= 1.76D+02 1.71D+00. 60 vectors produced by pass 2 Test12= 2.83D-14 1.59D-09 XBig12= 2.65D+00 3.26D-01. 60 vectors produced by pass 3 Test12= 2.83D-14 1.59D-09 XBig12= 2.97D-02 3.13D-02. 60 vectors produced by pass 4 Test12= 2.83D-14 1.59D-09 XBig12= 3.33D-04 3.01D-03. 60 vectors produced by pass 5 Test12= 2.83D-14 1.59D-09 XBig12= 2.07D-06 2.20D-04. 53 vectors produced by pass 6 Test12= 2.83D-14 1.59D-09 XBig12= 6.41D-09 9.21D-06. 22 vectors produced by pass 7 Test12= 2.83D-14 1.59D-09 XBig12= 2.37D-11 5.63D-07. 3 vectors produced by pass 8 Test12= 2.83D-14 1.59D-09 XBig12= 6.63D-14 2.81D-08. 1 vectors produced by pass 9 Test12= 2.83D-14 1.59D-09 XBig12= 3.18D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 439 with 63 vectors. Isotropic polarizability for W= 0.000000 144.68 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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -570.225088 2.005788 0. 2.000019 6.706E-9 6.039E-5 0.1444635 0.1535867 1.8214759,2.9696972,-4.7911732,7.1362999,0.0036026,0.0033712 C01 [X(C12H6N2)] -0.7426361 0.2486263 -0.0030191 -0.0081171 -0.1020366 0.0003109 -0.2180558 -0.0663102 -0.0005661 0.0005471 -0.0002332 -0.0305999 0.0895342 -0.0126537 0.0005765 0.014891 -0.0254337 -0.0001114 0.0005249 -0.0001859 -0.0870826 -0.020787 0.1633812 -0.0009106 -0.1603552 -0.1458798 0.000195 -0.0001349 0.0011747 0.1457654 -0.1590047 -0.0975602 -0.0007111 0.3811783 0.2258776 0.0010659 -0.0018769 -0.0004233 0.166655 -0.0140134 -0.0759716 0.0005067 -0.0119711 0.1430212 -0.0006863 0.0004123 -0.0008802 -0.1259987 -0.1743433 0.0030988 -0.000199 0.1082294 0.2308994 -0.0004742 -0.0004861 -0.0007536 -0.1031451 0.1701797 -0.1004464 0.0011242 -0.1914251 -0.1422227 -0.0004699 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-0.000067435 -0.000023177 -0.000035394 0.000082001 0.000004894 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:1.5805,1.6779,-.004;.9375,.4666,-.003;-.4788,.395,-.0071;-2.4622,-.7444,-.0103;-3.1975,-1.9704,-.0098;-4.5662,-1.951,-.0141;-5.2823,-.7144,-.0194;-4.6171,.4821,-.0201;-3.1886,.5068,-.0154;-1.2068,1.6615,-.0122;-.4902,2.8976,-.0131;.8854,2.9054,-.0091;-2.6308,-2.8954,-.0058;-5.1224,-2.8836,-.0137;-6.368,-.7323,-.0228;-5.1376,1.434,-.024;-1.0694,3.8152,-.0171;1.4385,3.8415,-.0097;-1.1225,-.7839,-.006;-2.5463,1.6832,-.0163; 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:1.5805,1.6779,-.004;.9375,.4666,-.003;-.4788,.395,-.0071;-2.4622,-.7444,-.0103;-3.1975,-1.9704,-.0098;-4.5662,-1.951,-.0141;-5.2824,-.7144,-.0194;-4.6171,.4821,-.0201;-3.1886,.5068,-.0154;-1.2068,1.6615,-.0122;-.4902,2.8976,-.0132;.8854,2.9054,-.0091;-2.6308,-2.8954,-.0058;-5.1224,-2.8836,-.0137;-6.368,-.7323,-.0228;-5.1376,1.434,-.024;-1.0694,3.8152,-.0171;1.4385,3.8415,-.0097;-1.1225,-.7839,-.006;-2.5463,1.6832,-.0163; chk=phenazine-H2+.a1.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+.a1.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a1.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 47 45 750.0530935209 20 20 20 1.00e+00 60 F 0.000000 1.371316 0.000000 2.426213 1.418121 0.000000 4.712915 3.609021 2.287450 0.000000 6.011599 4.799734 3.603685 1.429532 0.000000 7.138043 6.011362 4.712871 2.425421 1.368903 0.000000 7.267913 6.331029 4.930033 2.820303 2.433981 1.428977 0.000000 6.311965 5.554655 4.139237 2.479487 2.833710 2.433590 1.368982 0.000000 4.910825 4.126330 2.712127 1.446831 2.477242 2.817583 2.423889 1.428714 0.000000 2.787410 2.454775 1.460835 2.713814 4.141699 4.933168 4.717546 3.608501 2.293658 0.000000 2.403321 2.819259 2.502652 4.141711 5.570215 6.334314 6.000985 4.781885 3.605198 1.428822 0.000000 1.410680 2.439290 2.857084 4.952574 6.359507 7.301034 7.151541 6.012516 4.727665 2.434053 1.375653 0.000000 6.216943 4.902700 3.931703 2.157583 1.084815 2.153587 3.433323 3.918282 3.447686 4.774269 6.175922 6.783306 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0.96074 0.96824 0.97013 0.97492 0.99429 1.00374 1.00647 1.03156 1.03692 1.05904 1.08462 1.09390 1.11777 1.12041 1.12396 1.13266 1.14504 1.15520 1.16702 1.19034 1.20594 1.21442 1.21946 1.24151 1.24909 1.25638 1.26217 1.27732 1.28264 1.29592 1.30170 1.31144 1.31617 1.32035 1.34320 1.34760 1.35362 1.35717 1.36623 1.37322 1.37403 1.38533 1.39236 1.40278 1.42090 1.42878 1.42912 1.43831 1.44803 1.45678 1.46497 1.48078 1.49151 1.49805 1.51280 1.51563 1.52278 1.52879 1.54891 1.54964 1.55298 1.55410 1.56446 1.56717 1.58895 1.60240 1.60504 1.61648 1.62642 1.63690 1.64091 1.67211 1.67278 1.71353 1.71442 1.72681 1.73632 1.73888 1.75992 1.77864 1.78384 1.78687 1.82260 1.83556 1.85317 1.88803 1.89870 1.91216 1.92032 1.92960 1.95370 1.97016 1.97084 1.97086 1.97652 1.99520 1.99738 1.99962 2.00768 2.02126 2.02687 2.03538 2.03965 2.05808 2.06957 2.07454 2.09694 2.15519 2.15659 2.16261 2.17669 2.20789 2.24338 2.25128 2.25242 2.26242 2.29767 2.31419 2.34258 2.35736 2.36218 2.38197 2.41083 2.41813 2.42448 2.42786 2.43298 2.47075 2.47693 2.54624 2.54787 2.55039 2.55852 2.56357 2.58985 2.59106 2.62108 2.64092 2.65631 2.66905 2.67663 2.67746 2.70419 2.71677 2.73223 2.75374 2.75407 2.75621 2.76123 2.77503 2.79817 2.80379 2.81336 2.81397 2.82542 2.82668 2.83870 2.84392 2.86322 2.87532 2.88422 2.88725 2.89648 2.91009 2.91629 2.92747 2.95378 2.97111 2.97334 2.99136 3.00327 3.00679 3.01468 3.02168 3.03870 3.04103 3.04981 3.06787 3.07127 3.08050 3.08967 3.10311 3.10382 3.10581 3.13170 3.14473 3.15162 3.15298 3.18104 3.18830 3.21389 3.22946 3.23113 3.23574 3.25280 3.28395 3.28967 3.30256 3.30877 3.32912 3.33337 3.34978 3.35295 3.35733 3.36708 3.37040 3.40111 3.44212 3.45201 3.45497 3.46436 3.48767 3.49873 3.51336 3.53487 3.56901 3.56956 3.57996 3.60492 3.61336 3.62797 3.64754 3.66156 3.69062 3.69576 3.72102 3.72382 3.73260 3.75457 3.76463 3.76966 3.77845 3.79550 3.79861 3.80494 3.81016 3.81802 3.83583 3.84846 3.87213 3.89032 3.90516 3.92405 3.96730 3.99752 3.99840 4.01761 4.04564 4.04843 4.09415 4.12265 4.12821 4.13610 4.13910 4.18425 4.23128 4.23554 4.23717 4.25157 4.27251 4.29394 4.30727 4.32156 4.34018 4.34347 4.35634 4.37076 4.37594 4.40581 4.42417 4.43753 4.45485 4.46409 4.48276 4.48959 4.49717 4.53837 4.54220 4.55609 4.57606 4.60063 4.60329 4.63009 4.69851 4.71378 4.72428 4.73032 4.74867 4.76378 4.76891 4.79507 4.80717 4.85417 4.86718 4.87882 4.90905 4.94656 4.96584 4.97961 4.99516 5.01746 5.02592 5.05121 5.12502 5.21385 5.28184 5.30066 5.37465 5.43257 5.51444 5.59484 5.67665 5.73714 5.75173 5.79406 5.81292 5.86433 5.94573 5.99938 6.30863 6.33612 6.36419 6.41139 6.54831 6.91765 7.05208 7.07267 7.08001 7.15661 7.16184 7.16904 7.19088 7.20327 7.21142 7.21487 7.23341 7.23493 7.23790 7.26850 7.34750 7.39896 7.40079 7.41087 7.45532 7.46100 7.47098 7.47120 7.48175 7.48865 7.49731 7.53685 7.54786 7.55230 7.56598 7.59006 7.59484 7.60813 7.62359 7.63510 7.64321 7.71557 7.82521 7.83064 7.83113 7.85977 7.86812 7.90816 7.94267 7.96867 8.00428 8.02690 8.09135 8.10696 8.15242 8.22974 8.25498 8.26589 8.28293 8.31111 8.34412 8.36305 8.37501 8.38322 8.40131 8.41692 8.42765 8.43396 8.45457 8.52285 8.54786 8.60366 8.71452 8.71836 8.73840 8.77795 9.30123 9.33633 9.43921 9.52279 9.64985 9.68219 9.72435 9.81191 10.34458 10.40988 10.44238 10.57269 10.64191 10.73892 11.11503 11.22116 11.25747 11.68598 24.31338 24.85439 25.05519 25.19493 25.28917 25.43952 25.51266 25.58152 25.59122 25.89931 25.96297 26.06068 36.19427 36.37422 3-A. 1.0E-4 0.0 1.0 0.4501 0.893 -1.0E-4 0.893 -0.4501 -1.0E-4 -0.5655 -0.4692 1.0347 -75.88 -62.965 138.845 -27.076 -22.467 49.543 -25.311 -21.003 46.314 1 C 13 1.0E-4 -0.0 1.0 0.9979 -0.0653 -1.0E-4 0.0653 0.9979 0.0 -0.5492 -0.4655 1.0148 -73.7 -62.472 136.172 -26.298 -22.292 48.589 -24.584 -20.838 45.422 2 C 13 1.0E-4 -0.0 1.0 0.556 0.8312 -0.0 0.8312 -0.556 -1.0E-4 -0.0936 -0.0573 0.1509 -12.554 -7.692 20.246 -4.48 -2.745 7.224 -4.188 -2.566 6.753 3 C 13 0.0 -2.0E-4 1.0 0.0085 1.0 2.0E-4 1.0 -0.0085 -0.0 -0.0108 -0.0022 0.013 -1.443 -0.301 1.744 -0.515 -0.108 0.622 -0.481 -0.101 0.582 4 C 13 -2.0E-4 -2.0E-4 1.0 -0.1291 0.9916 2.0E-4 0.9916 0.1291 2.0E-4 -0.0043 -0.0022 0.0065 -0.578 -0.296 0.874 -0.206 -0.106 0.312 -0.193 -0.099 0.292 5 C 13 -1.0E-4 0.0 1.0 0.1492 0.9888 -0.0 0.9888 -0.1492 1.0E-4 -0.0035 -0.0 0.0036 -0.476 -0.001 0.477 -0.17 -0.0 0.17 -0.159 -0.0 0.159 6 C 13 -1.0E-4 1.0E-4 1.0 0.2797 0.9601 -0.0 0.9601 -0.2797 1.0E-4 -0.0061 0.0017 0.0044 -0.821 0.226 0.595 -0.293 0.081 0.212 -0.274 0.075 0.198 7 C 13 0.3689 0.9295 -1.0E-4 2.0E-4 0.0 1.0 0.9295 -0.3689 -2.0E-4 -0.0019 -3.0E-4 0.0022 -0.257 -0.037 0.295 -0.092 -0.013 0.105 -0.086 -0.012 0.098 8 C 13 -1.0E-4 -1.0E-4 1.0 0.1011 0.9949 1.0E-4 0.9949 -0.1011 1.0E-4 -0.0136 0.0027 0.0109 -1.824 0.364 1.46 -0.651 0.13 0.521 -0.608 0.122 0.487 9 C 13 1.0E-4 0.0 1.0 0.9957 0.0923 -1.0E-4 -0.0923 0.9957 0.0 -0.0501 -0.0257 0.0758 -6.725 -3.451 10.177 -2.4 -1.231 3.631 -2.243 -1.151 3.395 10 C 13 1.0E-4 -0.0 1.0 0.6076 0.7942 -0.0 0.7942 -0.6076 -1.0E-4 -0.0694 -0.0143 0.0837 -9.308 -1.918 11.226 -3.321 -0.684 4.006 -3.105 -0.64 3.745 11 C 13 0.0 -0.0 1.0 0.9981 0.0624 -0.0 -0.0624 0.9981 0.0 -0.0864 -0.0455 0.1319 -11.592 -6.102 17.694 -4.136 -2.177 6.314 -3.867 -2.035 5.902 12 C 13 0.0 -2.0E-4 1.0 -0.1887 0.982 2.0E-4 0.982 0.1887 -0.0 -0.002 -0.0017 0.0037 -1.068 -0.931 1.999 -0.381 -0.332 0.713 -0.356 -0.311 0.667 13 H 1 0.0 5.0E-4 1.0 0.1112 0.9938 -5.0E-4 0.9938 -0.1112 0.0 -7.0E-4 -7.0E-4 0.0014 -0.383 -0.355 0.738 -0.137 -0.127 0.263 -0.128 -0.118 0.246 14 H 1 -0.0 -1.0E-4 1.0 0.1926 0.9813 1.0E-4 0.9813 -0.1926 0.0 -6.0E-4 -3.0E-4 0.001 -0.342 -0.174 0.516 -0.122 -0.062 0.184 -0.114 -0.058 0.172 15 H 1 -1.0E-4 -2.0E-4 1.0 0.5547 0.832 2.0E-4 0.832 -0.5547 0.0 -0.0013 -0.0012 0.0025 -0.69 -0.634 1.324 -0.246 -0.226 0.472 -0.23 -0.211 0.442 16 H 1 1.0E-4 -1.0E-4 1.0 0.9866 0.1632 -1.0E-4 -0.1632 0.9866 1.0E-4 -0.0084 -0.0024 0.0108 -4.495 -1.282 5.777 -1.604 -0.457 2.061 -1.499 -0.428 1.927 17 H 1 1.0E-4 -0.0 1.0 0.8536 -0.521 -1.0E-4 0.521 0.8536 -0.0 -0.0178 -0.0138 0.0316 -9.504 -7.347 16.85 -3.391 -2.621 6.013 -3.17 -2.451 5.621 18 H 1 2.0E-4 1.0E-4 1.0 -0.2954 0.9554 0.0 0.9554 0.2954 -2.0E-4 -0.0434 -0.0186 0.062 -1.676 -0.718 2.393 -0.598 -0.256 0.854 -0.559 -0.239 0.798 19 N 14 -1.3322 1.6185 -0.0004 2.0963 -64.4309 -81.7305 -83.2022 5.2316 0.0006 -0.0003 12.0237 -5.2760 -6.7477 5.2316 0.0006 -0.0003 -30.5542 15.2213 0.0023 -13.1612 22.2128 -0.0054 -1.4607 0.7800 -0.0024 0.0003 -2612.2111 -716.9028 -95.3159 99.6768 0.0172 36.2532 -0.0022 0.0012 -0.0005 -562.5028 -552.0151 -144.7010 -0.0054 0.0039 3.4481 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2020-01-28T00:00:00.000 0 phenazine-H2+.a1.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-570.3931946 S2=2.006628 S2-1=0. S2A=2.000025 RMSD=4.303e-09 Dipole=-0.7823348,0.2610439,-0.0031779 Quadrupole=1.8081944,3.2085506,-5.0167451,7.4830113,0.003508,0.0033009 PG=C01 [X(C12H6N2)] 0 1.5805471874 1.6778534684 -0.0040270352 0 0.9375171463 0.4666479511 -0.0030044194 0 -0.4787886097 0.3950297409 -0.0070638618 0 -2.4622219858 -0.7444484423 -0.0102666873 0 -3.1974799012 -1.9703995336 -0.0097672337 0 -4.5662385831 -1.9510005215 -0.0141377633 0 -5.2823498539 -0.7144193324 -0.0193968729 0 -4.6170899703 0.4820511866 -0.0201008674 0 -3.1885983874 0.5068196892 -0.0153827875 0 -1.2068028254 1.6615241661 -0.0122456628 0 -0.4901941362 2.8976480067 -0.013149855 0 0.8854311046 2.9053743264 -0.0090827056 0 -2.6308006786 -2.8954305495 -0.0057807757 0 -5.1223642857 -2.8835941853 -0.0137097617 0 -6.36800408 -0.732282962 -0.0228247691 0 -5.1375684896 1.4339518496 -0.0240098268 0 -1.0694364953 3.8152382471 -0.0170534976 0 1.4384738019 3.8414997645 -0.009673526 0 -1.1225130877 -0.7838858503 -0.0059933466 0 -2.5463008704 1.6832053801 -0.0162657446