Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H2+.b1.q1.m2 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 45 46 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-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+.b1.q1.m2.gjf-169243/Gau-7970.inp" -scrdir="/temporal/zghida/phenazine-H2+.b1.q1.m2.gjf-169243/" chk=phenazine-H2+.b1.q1.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2+.b1.q1.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3646 1.4258 1.4328 1.1005 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 1 1 3 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 2 2 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 3 13 13 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 120.7675 121.1578 118.0746 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 D49 12 12 2 1 1 13 13 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 2 2 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 3 3 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 13 11 10 19 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 -179.9786 0.078 0.065 -179.9865 179.9455 -0.106 -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|estimate D2E/DX2 240 A 240 A 434 240 741.2530900514 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) 0.01677 0.01681 0.01684 0.01688 0.01690 0.01695 0.01709 0.01914 0.01968 0.01972 0.01973 0.02036 0.02122 0.02146 0.02224 0.02234 0.02342 0.12257 0.15985 0.16000 0.16000 0.16000 0.16127 0.22000 0.22661 0.23382 0.23842 0.24483 0.25000 0.25000 0.25000 0.27151 0.32603 0.33586 0.33629 0.33632 0.33683 0.33710 0.34428 0.35919 0.38136 0.38622 0.38900 0.40367 0.41279 0.42280 0.43057 0.44268 0.45768 0.46958 0.48952 0.49871 0.50090 0.53298 -4.37500951e-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 2.59370 2.66186 2.70393 2.05488 2.74289 2.53491 2.68439 2.72435 2.53908 2.64385 2.05086 2.64987 2.05014 2.64385 2.05014 2.68440 2.05086 2.53907 2.70393 2.53492 2.59370 2.05488 2.12944 2.06690 2.14015 2.07614 2.08685 2.07673 2.11961 2.08080 2.07949 2.12289 2.09668 2.06328 2.12322 2.10570 2.08703 2.09045 2.10570 2.09046 2.08703 2.09668 2.12322 2.06328 2.08080 2.12289 2.07949 2.08685 2.11961 2.07673 2.06690 2.07614 2.14015 2.12944 2.04068 2.04068 -0.00022 3.14134 -0.00007 0.00023 -3.14141 -3.14134 0.00021 0.00004 3.14150 -3.14150 -0.00004 -3.14135 0.00019 0.00005 -3.14154 3.14156 -0.00002 -0.00011 3.14152 3.14156 0.00001 3.14149 -0.00018 0.00002 3.14154 -3.14158 -0.00006 -0.00002 3.14156 -3.14154 0.00004 -0.00005 -3.14154 3.14156 0.00007 0.00011 -3.14152 -3.14158 -0.00003 0.00015 -3.14140 -0.00033 3.14144 3.14139 -0.00002 -0.00013 3.14133 0.00035 -3.14143 -0.00013 0.00012 0.00000 0.00002 -0.00000 -0.00004 -0.00008 -0.00006 0.00007 0.00003 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00008 0.00001 0.00007 0.00000 -0.00004 -0.00013 0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00005 -0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00006 0.00005 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00013 0.00012 -0.00003 0.00004 0.00016 -0.00006 -0.00019 0.00007 0.00011 0.00015 0.00001 -0.00018 0.00003 0.00015 0.00003 -0.00019 0.00001 0.00011 -0.00003 -0.00006 -0.00013 0.00004 0.00002 -0.00000 0.00005 -0.00005 -0.00001 0.00005 -0.00003 0.00001 0.00005 -0.00005 0.00001 0.00019 -0.00020 -0.00001 -0.00024 0.00025 -0.00001 0.00025 -0.00024 0.00001 -0.00020 0.00019 0.00001 -0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00000 -0.00005 0.00005 0.00002 0.00009 0.00009 0.00004 -0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00003 0.00003 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00002 0.00003 0.00005 -0.00001 -0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00001 -0.00000 -0.00018 0.00023 0.00006 0.00005 -0.00008 -0.00006 -0.00011 -0.00020 0.00012 0.00002 0.00004 0.00010 -0.00001 0.00002 -0.00001 -0.00011 0.00004 0.00012 0.00006 -0.00006 -0.00018 0.00005 -0.00012 0.00023 -0.00011 -0.00011 -0.00010 -0.00003 0.00013 0.00003 -0.00015 0.00011 0.00003 0.00024 -0.00027 -0.00006 0.00009 -0.00003 -0.00006 -0.00004 0.00010 0.00003 -0.00027 0.00024 0.00003 0.00011 -0.00015 -0.00010 0.00013 -0.00003 0.00023 -0.00011 -0.00011 -0.00012 -0.00025 -0.00025 -0.00020 0.00015 0.00012 0.00020 0.00007 -0.00014 -0.00027 -0.00012 -0.00010 0.00001 0.00003 -0.00015 -0.00028 -0.00003 -0.00006 0.00003 -0.00000 0.00018 0.00001 0.00012 -0.00005 0.00023 0.00029 -0.00008 0.00003 -0.00005 0.00007 0.00004 0.00005 -0.00008 -0.00007 0.00012 -0.00007 0.00011 -0.00008 -0.00023 -0.00006 -0.00005 0.00012 -0.00021 -0.00038 0.00004 -0.00002 0.00002 -0.00004 0.00021 0.00023 -0.00004 0.00002 -0.00031 0.00036 0.00003 0.00008 0.00008 -0.00012 -0.00030 -0.00012 0.00023 0.00017 0.00004 -0.00008 0.00001 0.00017 0.00001 -0.00030 0.00004 0.00023 0.00003 -0.00013 -0.00031 0.00008 -0.00011 0.00022 -0.00006 -0.00016 -0.00012 0.00002 0.00010 0.00004 -0.00010 0.00006 0.00003 0.00043 -0.00047 -0.00007 -0.00014 0.00022 -0.00007 0.00021 -0.00014 0.00003 -0.00047 0.00043 0.00004 0.00006 -0.00010 -0.00012 0.00010 0.00002 0.00022 -0.00016 -0.00007 -0.00011 -0.00016 -0.00016 -0.00017 0.00012 0.00010 0.00016 0.00005 -0.00012 -0.00023 -0.00009 -0.00007 0.00002 0.00003 -0.00013 -0.00024 -0.00002 -0.00005 0.00002 -0.00001 0.00015 0.00000 0.00011 -0.00003 0.00020 0.00024 -0.00007 0.00002 -0.00004 0.00005 0.00003 0.00003 -0.00007 -0.00006 0.00011 -0.00005 0.00010 -0.00006 -0.00019 -0.00005 -0.00004 0.00010 -0.00018 -0.00032 0.00003 -0.00002 0.00001 -0.00003 0.00018 0.00019 -0.00003 0.00002 2.59339 2.66222 2.70395 2.05496 2.74297 2.53479 2.68410 2.72423 2.53930 2.64402 2.05090 2.64979 2.05015 2.64402 2.05015 2.68410 2.05090 2.53930 2.70395 2.53479 2.59339 2.05496 2.12934 2.06712 2.14009 2.07598 2.08673 2.07674 2.11971 2.08084 2.07939 2.12295 2.09672 2.06372 2.12275 2.10563 2.08689 2.09067 2.10563 2.09067 2.08689 2.09672 2.12275 2.06372 2.08084 2.12295 2.07939 2.08673 2.11971 2.07674 2.06712 2.07598 2.14009 2.12934 2.04052 2.04052 -0.00039 3.14147 0.00003 0.00039 -3.14136 -3.14146 -0.00002 -0.00005 3.14143 -3.14148 -0.00001 -3.14148 -0.00005 0.00002 -3.14158 3.14158 -0.00003 0.00004 3.14153 -3.14151 -0.00003 -3.14149 0.00007 -0.00005 3.14156 3.14156 -0.00001 0.00001 3.14159 3.14158 -0.00002 0.00006 -3.14159 -3.14153 0.00001 -0.00008 -3.14157 3.14156 0.00007 -0.00003 3.14146 -0.00030 3.14143 3.14140 -0.00005 0.00005 3.14152 0.00032 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000034 0.000530 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.187508e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3725 1.4086 1.4309 1.0874 1.4515 1.3414 1.4205 1.4417 1.3436 1.3991 1.0853 1.4023 1.0849 1.3991 1.0849 1.4205 1.0853 1.3436 1.4309 1.3414 1.3725 1.0874 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 3 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 2 2 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 3 13 13 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 10 122.008 118.4244 122.6218 118.9538 119.5675 118.9876 121.4449 119.2213 119.1459 121.6328 120.1312 118.2175 121.6513 120.6476 119.5783 119.7742 120.6476 119.7744 119.5781 120.1312 121.6515 118.2174 119.2212 121.6329 119.1459 119.5675 121.4448 118.9877 118.4244 118.9538 122.6217 122.0081 116.9223 116.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 12 2 1 1 13 13 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 2 2 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 3 3 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 13 11 10 19 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 -0.0129 179.9857 -0.0042 0.0133 -179.9895 -179.9853 0.0119 0.0025 179.9948 -179.9947 -0.0024 -179.9861 0.0111 0.0026 -179.9968 179.9984 -0.0011 -0.0063 179.996 -180.002 0.0004 -180.0058 -0.0101 0.0011 179.997 180.0006 -0.0036 -0.0012 179.998 180.003 0.0022 -0.0027 -179.9969 -180.0019 0.0039 0.0064 -179.9959 180.0008 -0.0015 0.0085 180.0108 -0.019 179.9915 179.9885 -0.001 -0.0075 179.9849 0.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-0.0526 0.0102 0.0424 -7.058 1.362 5.696 -2.518 0.486 2.032 -2.354 0.454 1.9 10 C 13 -5.0E-4 -1.0E-4 1.0 0.4751 0.88 4.0E-4 0.88 -0.4751 4.0E-4 -0.2975 0.0693 0.2282 -39.924 9.297 30.627 -14.246 3.317 10.929 -13.317 3.101 10.216 11 C 13 0.001 -0.001 1.0 -0.537 0.8436 0.0014 0.8436 0.537 -3.0E-4 -0.5259 -0.4293 0.9552 -70.574 -57.609 128.182 -25.182 -20.556 45.739 -23.541 -19.216 42.757 12 C 13 5.0E-4 -7.0E-4 1.0 -0.6589 0.7522 9.0E-4 0.7522 0.6589 1.0E-4 -0.0151 -0.0107 0.0258 -8.033 -5.721 13.754 -2.866 -2.041 4.908 -2.68 -1.908 4.588 13 H 1 -0.0924 0.9957 0.0 -0.0 -0.0 1.0 0.9957 0.0924 0.0 -0.0199 0.0025 0.0174 -10.61 1.352 9.258 -3.786 0.483 3.303 -3.539 0.451 3.088 14 H 1 0.9801 0.1983 -1.0E-4 1.0E-4 -2.0E-4 1.0 -0.1983 0.9801 2.0E-4 -0.0087 0.003 0.0057 -4.637 1.613 3.024 -1.655 0.575 1.079 -1.547 0.538 1.009 15 H 1 0.9801 -0.1983 -1.0E-4 1.0E-4 0.0 1.0 0.1983 0.9801 -1.0E-4 -0.0087 0.003 0.0057 -4.637 1.613 3.024 -1.655 0.575 1.079 -1.547 0.538 1.009 16 H 1 0.0924 0.9957 -0.0 0.0 0.0 1.0 0.9957 -0.0924 -0.0 -0.0199 0.0025 0.0174 -10.61 1.352 9.258 -3.786 0.483 3.304 -3.539 0.451 3.088 17 H 1 5.0E-4 8.0E-4 1.0 0.6589 0.7522 -9.0E-4 0.7522 -0.6589 1.0E-4 -0.0151 -0.0107 0.0258 -8.033 -5.721 13.754 -2.866 -2.041 4.908 -2.68 -1.908 4.588 18 H 1 2.0E-4 -2.0E-4 1.0 0.0587 0.9983 2.0E-4 0.9983 -0.0587 -2.0E-4 -0.3713 0.1777 0.1936 -14.321 6.854 7.466 -5.11 2.446 2.664 -4.777 2.286 2.491 19 N 14 2.6331 0.0000 -0.0012 2.6331 -27.4762 -61.5301 -76.9511 0.0000 0.0024 -0.0001 27.8430 -6.2109 -21.6320 0.0000 0.0024 -0.0001 82.8842 0.0000 0.0001 7.0616 0.0000 -0.0165 1.5261 0.0000 -0.0064 0.0019 -2093.5416 -585.3284 -75.2035 0.0001 0.0310 0.0000 -0.0014 0.0020 -0.0002 -423.5750 -484.8769 -130.2385 -0.0003 0.0114 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -569.9374555 1.781386 0. 0.857103 2.713E-9 7.952E-5 14.1978936,1.8847271,-16.0826207,11.0612559,0.0674234,-0.0142519 C01 [X(C12H6N2)] -0.8930566 -0.5250019 -0.001957 0.000035052 -0.000238895 0.000006157 0.000019840 0.000186265 -0.000013176 -0.000057040 -0.000049804 0.000012079 -0.000174609 0.000040000 0.000005940 0.000146916 0.000119964 0.000002874 -0.000034434 -0.000033331 -0.000004855 -0.000045835 -0.000013226 -0.000001868 0.000177278 0.000070310 0.000013883 -0.000050762 -0.000172508 -0.000007971 -0.000071660 -0.000026061 0.000000501 0.000172406 -0.000072940 0.000005207 -0.000191543 0.000146914 -0.000003825 0.000009438 -0.000021395 0.000004657 -0.000039251 -0.000037276 -0.000000733 0.000007592 -0.000004883 0.000002205 -0.000000576 0.000008538 -0.000000696 -0.000051866 -0.000016297 -0.000002187 -0.000014121 0.000018639 -0.000000757 0.000123461 -0.000023950 -0.000009408 0.000039714 0.000119935 -0.000008026 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:1.5812,1.6623,-.0034;.9466,.4453,-.0022;-.4841,.4233,-.0067;-2.4594,-.7323,-.01;-3.1767,-1.9584,-.009;-4.5757,-1.9535,-.0137;-5.2864,-.7447,-.0194;-4.6102,.4801,-.0205;-3.19,.5106,-.0158;-1.2197,1.6745,-.0125;-.5046,2.9139,-.0138;.8674,2.8766,-.0091;1.4876,-.498,.0019;-2.6104,-2.8842,-.0045;-5.1145,-2.8952,-.0129;-6.3712,-.7575,-.023;-5.1437,1.4252,-.0249;-1.0657,3.8454,-.0184;-1.116,-.76,-.0054;-2.5609,1.6978,-.0169; Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H2+.b1.q1.m2 EM64L-G16RevB.01 54 C1[X(C12H6N2)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.5812,1.6623,-.0034;.9466,.4453,-.0022;-.4841,.4233,-.0067;-2.4594,-.7322,-.01;-3.1767,-1.9584,-.009;-4.5757,-1.9535,-.0137;-5.2864,-.7447,-.0194;-4.6102,.4801,-.0205;-3.19,.5106,-.0158;-1.2197,1.6745,-.0125;-.5046,2.9139,-.0138;.8674,2.8766,-.0091;1.4876,-.498,.0019;-2.6104,-2.8842,-.0045;-5.1145,-2.8952,-.0129;-6.3712,-.7575,-.023;-5.1437,1.4252,-.0249;-1.0657,3.8454,-.0184;-1.116,-.76,-.0054;-2.5609,1.6978,-.0169; phenazine-H2+.b1.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3725 1.4086 1.4309 1.0874 1.4515 1.3414 1.4205 1.4417 1.3436 1.3991 1.0853 1.4023 1.0849 1.3991 1.0849 1.4205 1.0853 1.3436 1.4309 1.3414 1.3725 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 3 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 2 2 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 3 13 13 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 10 122.008 118.4244 122.6218 118.9538 119.5675 118.9876 121.4449 119.2213 119.1459 121.6328 120.1312 118.2175 121.6513 120.6476 119.5783 119.7742 120.6476 119.7744 119.5781 120.1312 121.6515 118.2174 119.2212 121.6329 119.1459 119.5675 121.4448 118.9877 118.4244 118.9538 122.6217 122.0081 116.9223 116.9223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 2 1 1 13 13 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 2 2 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 3 3 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 13 11 10 19 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 -0.0129 179.9857 -0.0042 0.0133 -179.9895 -179.9853 0.0119 0.0025 179.9948 -179.9947 -0.0024 -179.9861 0.0111 0.0026 -179.9968 179.9984 -0.0011 -0.0063 179.996 179.998 0.0004 179.9942 -0.0101 0.0011 179.997 -179.9994 -0.0036 -0.0012 179.998 -179.997 0.0022 -0.0027 -179.9969 179.9981 0.0039 0.0064 -179.9959 -179.9992 -0.0015 0.0085 -179.9892 -0.019 179.9915 179.9885 -0.001 -0.0075 179.9849 0.0202 -179.9907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00883 0.01361 0.01450 0.01500 0.01663 0.01938 0.02156 0.02394 0.02430 0.02463 0.02575 0.02609 0.02661 0.02839 0.02845 0.02995 0.09815 0.10339 0.10679 0.11021 0.12209 0.12511 0.17382 0.18185 0.18649 0.18800 0.19063 0.19889 0.20941 0.21552 0.23039 0.23415 0.27279 0.27441 0.30391 0.34115 0.34259 0.35033 0.36041 0.36100 0.36593 0.36603 0.36713 0.36731 0.39611 0.41066 0.42676 0.42868 0.47410 0.47733 0.48842 0.51053 0.57401 Angle between quadratic step and forces= 79.57 degrees. 1 2 3 0.00083438 0.00000102 0.00000000 0.00000087 0.00000037 0.00000037 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 2.59370 2.66186 2.70393 2.05488 2.74289 2.53491 2.68439 2.72435 2.53908 2.64385 2.05086 2.64987 2.05014 2.64385 2.05014 2.68440 2.05086 2.53907 2.70393 2.53492 2.59370 2.05488 2.12944 2.06690 2.14015 2.07614 2.08685 2.07673 2.11961 2.08080 2.07949 2.12289 2.09668 2.06328 2.12322 2.10570 2.08703 2.09045 2.10570 2.09046 2.08703 2.09668 2.12322 2.06328 2.08080 2.12289 2.07949 2.08685 2.11961 2.07673 2.06690 2.07614 2.14015 2.12944 2.04068 2.04068 -0.00022 3.14134 -0.00007 0.00023 -3.14141 -3.14134 0.00021 0.00004 3.14150 -3.14150 -0.00004 -3.14135 0.00019 0.00005 -3.14154 3.14156 -0.00002 -0.00011 3.14152 3.14156 0.00001 3.14149 -0.00018 0.00002 3.14154 -3.14158 -0.00006 -0.00002 3.14156 -3.14154 0.00004 -0.00005 -3.14154 3.14156 0.00007 0.00011 -3.14152 -3.14158 -0.00003 0.00015 -3.14140 -0.00033 3.14144 3.14139 -0.00002 -0.00013 3.14133 0.00035 -3.14143 -0.00013 0.00012 0.00000 0.00002 -0.00000 -0.00004 -0.00008 -0.00006 0.00007 0.00003 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00008 0.00001 0.00007 0.00000 -0.00004 -0.00013 0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00005 -0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00006 0.00005 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00326 -0.00168 -0.00039 0.00044 0.00011 0.00009 0.00004 -0.00017 -0.00029 -0.00027 0.00031 0.00019 0.00003 -0.00006 -0.00000 0.00019 -0.00000 -0.00030 0.00003 0.00031 0.00011 -0.00017 -0.00039 0.00009 -0.00014 0.00030 -0.00007 -0.00023 -0.00016 0.00001 0.00015 0.00005 -0.00016 0.00011 0.00005 0.00047 -0.00052 -0.00010 -0.00007 0.00017 -0.00010 0.00017 -0.00007 0.00005 -0.00052 0.00047 0.00005 0.00011 -0.00016 -0.00016 0.00015 0.00001 0.00030 -0.00023 -0.00007 -0.00014 -0.00026 -0.00026 0.00313 0.00177 0.00007 -0.00306 -0.00202 -0.00176 -0.00071 -0.00004 0.00111 -0.00111 0.00004 -0.00159 -0.00053 -0.00006 -0.00011 0.00041 0.00036 0.00011 0.00048 -0.00037 -0.00001 0.00003 0.00051 -0.00000 0.00020 0.00005 0.00025 0.00002 0.00017 -0.00018 -0.00004 0.00003 -0.00011 -0.00012 -0.00026 -0.00009 -0.00045 0.00004 -0.00031 -0.00048 -0.00012 0.00316 0.00165 0.00204 0.00052 0.00046 0.00161 -0.00326 -0.00168 2.59331 2.66230 2.70403 2.05497 2.74294 2.53475 2.68410 2.72408 2.53938 2.64404 2.05089 2.64981 2.05013 2.64404 2.05013 2.68410 2.05089 2.53938 2.70403 2.53475 2.59331 2.05497 2.12930 2.06720 2.14009 2.07590 2.08669 2.07673 2.11976 2.08085 2.07933 2.12300 2.09673 2.06376 2.12270 2.10560 2.08696 2.09062 2.10560 2.09062 2.08696 2.09673 2.12270 2.06376 2.08085 2.12300 2.07933 2.08669 2.11976 2.07673 2.06720 2.07590 2.14009 2.12930 2.04042 2.04042 0.00291 -3.14007 0.00000 -0.00283 3.13976 3.14009 -0.00050 0.00000 -3.14057 3.14057 0.00000 3.14024 -0.00033 -0.00002 3.14154 -3.14121 0.00034 -0.00000 -3.14119 3.14119 0.00000 3.14152 0.00033 0.00002 -3.14145 -3.14153 0.00019 0.00000 -3.14146 3.14146 0.00000 -0.00002 3.14153 3.14145 -0.00019 0.00002 3.14121 -3.14154 -0.00034 -0.00033 -3.14152 0.00283 -3.14009 -3.13976 0.00050 0.00033 -3.14024 -0.00291 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000034 0.004618 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.670821e-07 6-31G(d,p) (6D, 7F) 240 A 240 A 240 434 240 46 45 751.5278716987 20 20 20 1.00e+00 60 F 0.000000 1.372528 0.000000 2.408487 1.430857 0.000000 4.696836 3.603765 2.288421 0.000000 5.978860 4.772717 3.594725 1.420519 0.000000 7.140195 6.020826 4.731867 2.443466 1.399064 0.000000 7.277197 6.345536 4.942257 2.827032 2.433888 1.402252 0.000000 6.303266 5.556871 4.126466 2.468966 2.828614 2.433887 1.399063 0.000000 4.908258 4.137083 2.707289 1.441665 2.468965 2.827031 2.443467 1.420521 0.000000 2.800957 2.490739 1.451476 2.707289 4.126465 4.942256 4.731867 3.594726 2.288421 0.000000 2.432586 2.863584 2.490738 4.137082 5.556869 6.345535 6.020827 4.772718 3.603765 1.430856 0.000000 1.408597 2.432585 2.800955 4.908257 6.303264 7.277196 7.140195 5.978861 4.696836 2.408486 1.372529 0.000000 2.162274 1.087396 2.176287 3.953904 4.887546 6.235585 6.778453 6.175709 4.785063 3.471186 3.950935 3.431078 0.000000 6.183826 4.872085 3.931925 2.157202 1.085268 2.174557 3.426120 3.913761 3.443856 4.766099 6.168609 6.729117 4.742067 0.000000 8.099589 6.920658 5.696719 3.424616 2.152392 1.084886 2.157353 3.412765 3.911896 6.004321 7.415955 8.312416 7.023829 2.504146 0.000000 8.312417 7.415956 6.004320 3.911896 3.412767 2.157356 1.084886 2.152389 3.424616 5.696718 6.920656 8.099588 7.863056 4.320469 2.479727 0.000000 6.729117 6.168609 4.766098 3.443855 3.913761 3.426121 2.174558 1.085268 2.157202 3.931924 4.872084 6.183825 6.904526 4.998816 4.320467 2.504145 0.000000 3.431078 3.950935 3.471185 4.785064 6.175709 6.778454 6.235587 4.887548 3.953905 2.176287 1.087396 2.162274 5.038251 6.904527 7.863056 7.023828 4.742067 0.000000 3.625279 2.388953 1.341419 1.343621 2.383766 3.659790 4.170367 3.707678 2.432197 2.436728 3.724423 4.142298 2.616774 2.597144 4.532855 5.255150 4.582254 4.605631 0.000000 4.142300 3.724425 2.436728 2.432197 3.707677 4.170366 3.659789 2.383766 1.343620 1.341420 2.388954 3.625280 4.605631 4.582254 5.255149 4.532852 2.597142 2.616776 2.851054 0.000000 C12H6N2(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.6548,.7043,0;-2.4909,1.4318,-.0002;-1.2464,.7257,.0001;1.042,.7208,.0001;2.2818,1.4143,0;3.4854,.7011,0;3.4854,-.7011,-.0001;2.2818,-1.4143,-.0001;1.042,-.7208,.0001;-1.2464,-.7257,.0001;-2.4909,-1.4318,-.0001;-3.6548,-.7043,0;-2.4793,2.5191,-.0004;2.2628,2.4994,.0001;4.4271,1.2399,-.0001;4.4271,-1.2399,-.0002;2.2628,-2.4994,-.0001;-2.4793,-2.5191,-.0002;-.102,1.4255,.0001;-.102,-1.4255,.0002; 2.1838677 0.4996545 0.4066220 1 -569.937455468 1.7814 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=844965977. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.81D-14 1.59D-09 XBig12= 3.85D+03 5.44D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.81D-14 1.59D-09 XBig12= 5.78D+02 5.62D+00. 60 vectors produced by pass 2 Test12= 2.81D-14 1.59D-09 XBig12= 2.59D+01 1.29D+00. 60 vectors produced by pass 3 Test12= 2.81D-14 1.59D-09 XBig12= 4.04D-01 2.19D-01. 60 vectors produced by pass 4 Test12= 2.81D-14 1.59D-09 XBig12= 3.89D-03 9.90D-03. 60 vectors produced by pass 5 Test12= 2.81D-14 1.59D-09 XBig12= 1.79D-05 5.00D-04. 56 vectors produced by pass 6 Test12= 2.81D-14 1.59D-09 XBig12= 5.17D-08 2.47D-05. 31 vectors produced by pass 7 Test12= 2.81D-14 1.59D-09 XBig12= 1.83D-10 1.58D-06. 3 vectors produced by pass 8 Test12= 2.81D-14 1.59D-09 XBig12= 6.14D-13 8.37D-08. 3 vectors produced by pass 9 Test12= 2.81D-14 1.59D-09 XBig12= 2.47D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 453 with 63 vectors. Isotropic polarizability for W= 0.000000 173.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.832 0.000 134.479 0.053 0.000 45.192 804.946 0.000 274.038 0.043 0.001 71.668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.48143 0.02374 0.05010 0.01408 -0.02442 0.00017 0.00017 -0.02442 0.01408 0.05010 0.02374 0.48143 0.02077 0.00379 0.00096 0.00096 0.00379 0.02077 -0.00647 -0.00647 541.21912 26.69222 56.32460 15.82444 -27.45517 0.19339 0.19374 -27.45539 15.82445 56.32456 26.69237 541.21830 92.85648 16.95287 4.30945 4.30927 16.95298 92.85644 -2.09074 -2.09075 193.12044 9.52445 20.09802 5.64656 -9.79669 0.06901 0.06913 -9.79677 5.64656 20.09800 9.52450 193.12015 33.13350 6.04921 1.53772 1.53765 6.04924 33.13349 -0.74603 -0.74603 180.53127 8.90357 18.78786 5.27847 -9.15806 0.06451 0.06462 -9.15813 5.27847 18.78785 8.90362 180.53099 30.97359 5.65487 1.43748 1.43742 5.65490 30.97358 -0.69740 -0.69740 1 2 3 4 5 6 7 8 9 10 11 12 13 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7.466 -5.11 2.446 2.664 -4.777 2.286 2.491 19 N 14 -2.9662 0.0006 0.0010 0.0012 2.0821 2.4268 17.1196 96.3576 115.2255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0833 96.3576 115.2255 246.6257 250.3580 265.5680 408.0394 413.1993 430.3253 431.8285 482.1440 493.7398 498.0938 570.6392 607.5032 654.8840 660.4842 741.1038 772.6976 777.1455 844.4036 849.1228 858.1235 870.6286 905.2415 922.3946 997.2914 1025.1243 1032.8826 1045.4904 1119.1342 1177.3639 1188.5480 1214.8573 1272.4614 1291.4303 1313.0536 1359.1713 1375.2706 1391.3093 1413.6337 1419.4574 1456.9586 1467.9805 1526.3849 1532.7684 1584.7493 1595.1751 3194.9718 3196.7891 3215.9004 3222.5112 3227.9618 3233.4469 3.9629 6.6246 4.1967 5.3235 6.1086 6.1272 3.1964 7.3829 3.0446 6.1538 7.3570 7.8431 2.9160 7.9806 8.9114 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -569.9374555 1.781386 0. 0.857103 6.069E-10 7.952E-5 0.141873 0.1518825 14.1978935,1.8847272,-16.0826207,11.0612557,0.0674235,-0.0142518 C01 [X(C12H6N2)] -0.8930556 -0.5250022 -0.001957 0.359514 0.0249558 0.0028264 1.1744542 0.6488279 0.0010989 0.0015071 -0.0004704 -0.0451292 -0.2255429 -0.1192134 -0.0019549 -0.7484796 -0.2858822 -0.0013633 -0.0057785 -0.002768 0.1680765 -0.4603429 -0.3191448 -0.0004406 -0.5808703 -0.343349 -0.0009571 0.0037088 0.0023074 0.0608274 -1.0690649 -0.5593086 -0.0028162 -0.5377212 -0.2859634 -0.0002633 -0.0046652 -0.0015759 0.2062204 -0.1090963 -0.5514636 0.0015501 0.2531708 0.283248 0.0002086 -0.0009992 -0.0025761 0.0114348 0.7523585 0.8414047 -0.0003373 -0.0869898 0.0052532 -0.0001695 0.0033377 0.0029505 -0.0395196 0.502548 0.0520537 0.0015808 0.9804546 0.2550529 0.0017641 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-0.000023937 -0.000009407 0.000039708 0.000119948 -0.000008028 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:1.5812,1.6623,-.0034;.9466,.4453,-.0022;-.4841,.4233,-.0067;-2.4594,-.7323,-.01;-3.1767,-1.9584,-.009;-4.5757,-1.9535,-.0137;-5.2864,-.7447,-.0194;-4.6102,.4801,-.0205;-3.19,.5106,-.0158;-1.2197,1.6745,-.0125;-.5046,2.9139,-.0138;.8674,2.8766,-.0091;1.4876,-.498,.0019;-2.6104,-2.8842,-.0045;-5.1145,-2.8952,-.0129;-6.3712,-.7575,-.023;-5.1437,1.4252,-.0249;-1.0657,3.8454,-.0184;-1.116,-.76,-.0054;-2.5609,1.6978,-.0169; Gaussian 16 27-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:1.5812,1.6623,-.0034;.9466,.4453,-.0022;-.4841,.4233,-.0067;-2.4594,-.7322,-.01;-3.1767,-1.9584,-.009;-4.5757,-1.9535,-.0137;-5.2864,-.7447,-.0194;-4.6102,.4801,-.0205;-3.19,.5106,-.0158;-1.2197,1.6745,-.0125;-.5046,2.9139,-.0138;.8674,2.8766,-.0091;1.4876,-.498,.0019;-2.6104,-2.8842,-.0045;-5.1145,-2.8952,-.0129;-6.3712,-.7575,-.023;-5.1437,1.4252,-.0249;-1.0657,3.8454,-.0184;-1.116,-.76,-.0054;-2.5609,1.6978,-.0169; chk=phenazine-H2+.b1.q1.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2+.b1.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.b1.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 46 45 751.5278716987 20 20 20 1.00e+00 60 F 0.000000 1.372528 0.000000 2.408487 1.430857 0.000000 4.696836 3.603765 2.288421 0.000000 5.978860 4.772717 3.594725 1.420519 0.000000 7.140195 6.020826 4.731867 2.443466 1.399064 0.000000 7.277197 6.345536 4.942257 2.827032 2.433888 1.402252 0.000000 6.303266 5.556871 4.126466 2.468966 2.828614 2.433887 1.399063 0.000000 4.908258 4.137083 2.707289 1.441665 2.468965 2.827031 2.443467 1.420521 0.000000 2.800957 2.490739 1.451476 2.707289 4.126465 4.942256 4.731867 3.594726 2.288421 0.000000 2.432586 2.863584 2.490738 4.137082 5.556869 6.345535 6.020827 4.772718 3.603765 1.430856 0.000000 1.408597 2.432585 2.800955 4.908257 6.303264 7.277196 7.140195 5.978861 4.696836 2.408486 1.372529 0.000000 2.162274 1.087396 2.176287 3.953904 4.887546 6.235585 6.778453 6.175709 4.785063 3.471186 3.950935 3.431078 0.000000 6.183826 4.872085 3.931925 2.157202 1.085268 2.174557 3.426120 3.913761 3.443856 4.766099 6.168609 6.729117 4.742067 0.000000 8.099589 6.920658 5.696719 3.424616 2.152392 1.084886 2.157353 3.412765 3.911896 6.004321 7.415955 8.312416 7.023829 2.504146 0.000000 8.312417 7.415956 6.004320 3.911896 3.412767 2.157356 1.084886 2.152389 3.424616 5.696718 6.920656 8.099588 7.863056 4.320469 2.479727 0.000000 6.729117 6.168609 4.766098 3.443855 3.913761 3.426121 2.174558 1.085268 2.157202 3.931924 4.872084 6.183825 6.904526 4.998816 4.320467 2.504145 0.000000 3.431078 3.950935 3.471185 4.785064 6.175709 6.778454 6.235587 4.887548 3.953905 2.176287 1.087396 2.162274 5.038251 6.904527 7.863056 7.023828 4.742067 0.000000 3.625279 2.388953 1.341419 1.343621 2.383766 3.659790 4.170367 3.707678 2.432197 2.436728 3.724423 4.142298 2.616774 2.597144 4.532855 5.255150 4.582254 4.605631 0.000000 4.142300 3.724425 2.436728 2.432197 3.707677 4.170366 3.659789 2.383766 1.343620 1.341420 2.388954 3.625280 4.605631 4.582254 5.255149 4.532852 2.597142 2.616776 2.851054 0.000000 C12H6N2(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.6548,.7043,0;-2.4909,1.4318,-.0002;-1.2464,.7257,.0001;1.042,.7208,.0001;2.2818,1.4143,0;3.4854,.7011,0;3.4854,-.7011,-.0001;2.2818,-1.4143,-.0001;1.042,-.7208,.0001;-1.2464,-.7257,.0001;-2.4909,-1.4318,-.0001;-3.6548,-.7043,0;-2.4793,2.5191,-.0004;2.2628,2.4994,.0001;4.4271,1.2399,-.0001;4.4271,-1.2399,-.0002;2.2628,-2.4994,-.0001;-2.4793,-2.5191,-.0002;-.102,1.4255,.0001;-.102,-1.4255,.0002; 2.1838677 0.4996545 0.4066220 15 -570.095469039 1.7814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.48435 0.04290 0.05398 0.01401 -0.01092 0.00372 0.00372 -0.01092 0.01401 0.05398 0.04290 0.48435 0.02011 0.00322 0.00086 0.00086 0.00322 0.02011 0.00089 0.00089 544.49812 48.22367 60.68515 15.75136 -12.27741 4.18127 4.18149 -12.27755 15.75138 60.68512 48.22374 544.49733 89.86875 14.41172 3.83119 3.83103 14.41182 89.86871 0.28684 0.28683 194.29047 17.20740 21.65397 5.62048 -4.38088 1.49198 1.49206 -4.38094 5.62048 21.65396 17.20743 194.29019 32.06740 5.14246 1.36706 1.36701 5.14249 32.06739 0.10235 0.10235 181.62502 16.08568 20.24239 5.25409 -4.09530 1.39472 1.39480 -4.09535 5.25410 20.24238 16.08571 181.62476 29.97699 4.80723 1.27795 1.27789 4.80726 29.97698 0.09568 0.09568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.615567 0.205927 0.013081 -0.025005 0.145807 0.032306 0.032304 0.145808 -0.025005 0.013081 0.205926 0.615567 0.009646 0.017612 -0.008032 -0.008032 0.017612 0.009646 0.209815 0.209815 -0.031656 0.111212 -0.024054 -0.021320 0.142362 0.032037 0.032036 0.142363 -0.021320 -0.024053 0.111211 -0.031654 0.005174 -0.019606 0.005272 0.005272 -0.019606 0.005174 0.193548 0.193547 -0.583910 -0.317139 0.010973 0.046326 -0.288170 -0.064343 -0.064340 -0.288171 0.046326 0.010973 -0.317137 -0.583913 -0.014820 0.001994 0.002760 0.002760 0.001994 -0.014820 -0.403363 -0.403362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.688658 0.068356 -0.048467 0.000290 0.002799 0.003409 -0.003409 -0.002799 -0.000290 0.048467 -0.068356 0.688659 0.018374 0.003491 -0.002949 0.002949 -0.003491 -0.018374 -0.001383 0.001383 -0.000385 0.000281 0.000038 -0.000007 0.000014 -0.000014 -0.000008 -0.000010 -0.000003 0.000033 0.000258 -0.000450 0.000001 0.000000 0.000001 0.000001 -0.000001 0.000002 -0.000134 -0.000146 0.000068 -0.000050 -0.000029 0.000011 0.000024 0.000005 0.000004 0.000003 -0.000011 0.000025 0.000027 -0.000113 0.000006 -0.000001 0.000001 -0.000000 0.000000 -0.000007 0.000129 -0.000134 PT16581.400S 2020-01-27T22:50:34.000 -14.51494 -14.51493 -10.40811 -10.40776 -10.40343 -10.40295 -10.40115 -10.40078 -10.37941 -10.37940 -10.37586 -10.37584 -10.37255 -10.37204 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2.21527 2.22604 2.25120 2.25880 2.25955 2.27858 2.29473 2.34879 2.37688 2.37692 2.38793 2.40369 2.41994 2.42233 2.42711 2.45238 2.49153 2.49409 2.50574 2.50651 2.50794 2.52465 2.55276 2.57397 2.57896 2.58474 2.58764 2.58957 2.60097 2.61926 2.64220 2.65107 2.66217 2.66731 2.66760 2.67440 2.67773 2.71379 2.71735 2.71904 2.72395 2.73636 2.73802 2.76270 2.77165 2.79008 2.79875 2.81374 2.82209 2.82565 2.83001 2.83971 2.86598 2.87164 2.88384 2.88878 2.89047 2.90059 2.91312 2.92607 2.93817 2.93890 2.94866 2.96509 2.98042 2.99664 3.00597 3.01892 3.04471 3.05085 3.06207 3.07239 3.09156 3.10273 3.10579 3.12449 3.13176 3.13544 3.14614 3.16649 3.16886 3.19555 3.19736 3.19833 3.20398 3.22721 3.24448 3.26769 3.29582 3.30912 3.31126 3.35060 3.36654 3.39081 3.39551 3.40261 3.40694 3.40731 3.45148 3.46155 3.48648 3.51257 3.52207 3.53453 3.54145 3.54537 3.55618 3.58969 3.59403 3.59941 3.62625 3.62831 3.63550 3.64197 3.64323 3.66671 3.68146 3.68530 3.71228 3.71571 3.74301 3.76144 3.79684 3.82253 3.83003 3.86220 3.86223 3.86456 3.91949 3.92678 3.95921 3.96297 3.96368 4.00394 4.04077 4.06704 4.08780 4.11249 4.11514 4.13371 4.13505 4.13780 4.14354 4.18170 4.18847 4.19312 4.20452 4.24706 4.26815 4.28940 4.29339 4.29857 4.30112 4.31351 4.35343 4.38642 4.40056 4.43404 4.43941 4.44296 4.47406 4.48673 4.50823 4.51329 4.54450 4.58164 4.58403 4.58522 4.58859 4.59195 4.64645 4.66705 4.69047 4.72330 4.74006 4.75534 4.76204 4.79919 4.83294 4.83972 4.86123 4.87626 4.89280 5.03837 5.08463 5.12070 5.20323 5.24402 5.27960 5.49394 5.52188 5.53329 5.57976 5.61004 5.62508 5.69663 5.72543 5.81652 6.15425 6.15729 6.17588 6.25216 6.38167 6.76373 6.87799 6.90168 6.90767 6.98022 6.98869 7.00325 7.02175 7.02684 7.03893 7.04160 7.04320 7.06657 7.09119 7.09695 7.14879 7.20102 7.21690 7.22873 7.26595 7.28690 7.29183 7.29583 7.30559 7.31032 7.31425 7.37184 7.38067 7.40077 7.40421 7.44206 7.44217 7.44782 7.46209 7.46262 7.46429 7.54847 7.65560 7.65740 7.66770 7.69264 7.71261 7.74149 7.77016 7.77413 7.83177 7.86107 7.93165 7.94241 7.99082 8.03856 8.07163 8.09993 8.12650 8.15192 8.17174 8.20721 8.22197 8.24600 8.24977 8.25884 8.26551 8.26815 8.29937 8.36304 8.40615 8.46907 8.47972 8.55428 8.57471 8.59409 9.13208 9.16473 9.28288 9.39055 9.49803 9.51199 9.53361 9.65016 10.16401 10.22900 10.26337 10.39730 10.45740 10.55623 10.94245 11.05626 11.09097 11.52296 24.31566 24.70012 24.87538 25.05403 25.11118 25.13184 25.27818 25.48742 25.56229 25.58943 25.75484 25.80926 36.01690 36.19190 2-A. 9.0E-4 0.001 1.0 0.5361 0.8442 -0.0013 0.8442 -0.5361 -2.0E-4 -0.5839 -0.4689 1.0529 -78.355 -62.928 141.284 -27.959 -22.454 50.413 -26.136 -20.991 47.127 1 C 13 -6.0E-4 2.0E-4 1.0 -0.464 0.8859 -4.0E-4 0.8859 0.464 4.0E-4 -0.3171 0.0754 0.2417 -42.557 10.119 32.438 -15.185 3.611 11.575 -14.195 3.376 10.82 2 C 13 0.5667 0.8239 0.0 -0.0011 7.0E-4 1.0 0.8239 -0.5667 0.0013 -0.0574 0.011 0.0464 -7.701 1.472 6.229 -2.748 0.525 2.223 -2.569 0.491 2.078 3 C 13 0.997 -0.0778 1.0E-4 0.0778 0.997 -1.0E-4 -1.0E-4 2.0E-4 1.0 -0.025 -0.0213 0.0463 -3.359 -2.858 6.216 -1.198 -1.02 2.218 -1.12 -0.953 2.074 4 C 13 -0.0 -1.0E-4 1.0 -0.4878 0.873 0.0 0.873 0.4878 1.0E-4 -0.2882 0.1408 0.1474 -38.67 18.894 19.776 -13.798 6.742 7.057 -12.899 6.302 6.597 5 C 13 1.0E-4 -1.0E-4 1.0 -0.6931 0.7209 1.0E-4 0.7209 0.6931 -1.0E-4 -0.0643 0.0288 0.0356 -8.634 3.859 4.775 -3.081 1.377 1.704 -2.88 1.287 1.593 6 C 13 1.0E-4 -0.0 1.0 0.6931 0.7209 -0.0 0.7209 -0.6931 -1.0E-4 -0.0643 0.0288 0.0356 -8.634 3.859 4.775 -3.081 1.377 1.704 -2.88 1.287 1.593 7 C 13 0.0 -0.0 1.0 0.4878 0.873 -0.0 0.873 -0.4878 -0.0 -0.2882 0.1408 0.1474 -38.67 18.894 19.776 -13.798 6.742 7.057 -12.899 6.302 6.597 8 C 13 0.997 0.0779 1.0E-4 -0.0779 0.997 2.0E-4 -0.0 -2.0E-4 1.0 -0.025 -0.0213 0.0463 -3.359 -2.858 6.216 -1.198 -1.02 2.218 -1.12 -0.953 2.074 9 C 13 -0.5667 0.8239 -0.0 -0.001 -6.0E-4 1.0 0.8239 0.5667 0.0012 -0.0574 0.011 0.0464 -7.701 1.472 6.229 -2.748 0.525 2.223 -2.569 0.491 2.078 10 C 13 -5.0E-4 -1.0E-4 1.0 0.464 0.8859 4.0E-4 0.8859 -0.464 4.0E-4 -0.3171 0.0754 0.2417 -42.557 10.119 32.437 -15.185 3.611 11.574 -14.195 3.375 10.82 11 C 13 9.0E-4 -9.0E-4 1.0 -0.5361 0.8442 0.0013 0.8442 0.5361 -3.0E-4 -0.5839 -0.4689 1.0529 -78.356 -62.928 141.284 -27.959 -22.454 50.414 -26.137 -20.991 47.127 12 C 13 6.0E-4 -8.0E-4 1.0 -0.663 0.7486 0.001 0.7486 0.663 1.0E-4 -0.0148 -0.0111 0.0259 -7.907 -5.922 13.829 -2.822 -2.113 4.935 -2.638 -1.975 4.613 13 H 1 -0.0926 0.9957 0.0 -0.0 -0.0 1.0 0.9957 0.0926 0.0 -0.0199 0.002 0.0179 -10.634 1.064 9.57 -3.794 0.38 3.415 -3.547 0.355 3.192 14 H 1 0.9783 0.2071 -1.0E-4 1.0E-4 -2.0E-4 1.0 -0.2071 0.9783 2.0E-4 -0.0087 0.0028 0.0059 -4.619 1.473 3.146 -1.648 0.525 1.123 -1.541 0.491 1.049 15 H 1 0.9783 -0.2071 -1.0E-4 1.0E-4 0.0 1.0 0.2071 0.9783 -0.0 -0.0087 0.0028 0.0059 -4.619 1.473 3.146 -1.648 0.525 1.123 -1.541 0.491 1.049 16 H 1 0.0926 0.9957 -0.0 0.0 0.0 1.0 0.9957 -0.0926 -0.0 -0.0199 0.002 0.0179 -10.634 1.064 9.57 -3.794 0.38 3.415 -3.547 0.355 3.192 17 H 1 5.0E-4 8.0E-4 1.0 0.663 0.7486 -0.001 0.7486 -0.663 1.0E-4 -0.0148 -0.0111 0.0259 -7.907 -5.922 13.829 -2.822 -2.113 4.935 -2.638 -1.975 4.613 18 H 1 2.0E-4 -2.0E-4 1.0 0.0841 0.9965 2.0E-4 0.9965 -0.0841 -2.0E-4 -0.4034 0.1934 0.2099 -15.557 7.46 8.097 -5.551 2.662 2.889 -5.189 2.488 2.701 19 N 14 2.6802 0.0000 -0.0012 2.6802 -27.9593 -62.5056 -78.3489 0.0000 0.0023 -0.0001 28.3120 -6.2343 -22.0776 0.0000 0.0023 -0.0001 85.4616 0.0000 0.0001 7.3727 0.0000 -0.0158 2.0147 0.0000 -0.0067 0.0020 -2129.8929 -601.2436 -83.5105 0.0001 0.0277 0.0000 -0.0013 0.0021 -0.0001 -430.7406 -497.0497 -134.9070 -0.0003 0.0125 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS26 ZGHIDA 2020-01-27T00:00:00.000 0 phenazine-H2+.b1.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-570.095469 S2=1.781442 S2-1=0. S2A=0.857405 RMSD=3.840e-09 Dipole=-0.9090443,-0.5344011,-0.0019733 Quadrupole=14.4525537,1.9613593,-16.413913,11.2211872,0.0689789,-0.0148277 PG=C01 [X(C12H6N2)] 0 1.5812358899 1.6622717982 -0.0034022267 0 0.9465750164 0.4452924761 -0.0022436468 0 -0.4841057117 0.423254754 -0.0066844639 0 -2.4593695734 -0.7322502556 -0.0099830899 0 -3.1766826456 -1.9583564736 -0.0089757513 0 -4.5757303696 -1.9535329924 -0.0136590663 0 -5.2863582063 -0.7446964435 -0.0194089398 0 -4.6101568765 0.4801011352 -0.0205497682 0 -3.1899707362 0.5105637301 -0.0158120629 0 -1.2196790478 1.6745267444 -0.0125322385 0 -0.504620746 2.9138975243 -0.0138345239 0 0.8673921172 2.8765787068 -0.0090619762 0 1.4875695524 -0.4979663716 0.0018786581 0 -2.6103900763 -2.8841527437 -0.0045076418 0 -5.1144981795 -2.8951837334 -0.0128941651 0 -6.371162639 -0.7574898075 -0.0230265683 0 -5.1436684373 1.4251684788 -0.0249203709 0 -1.065694052 3.8453510045 -0.0183708738 0 -1.116042844 -0.7599860383 -0.0053888945 0 -2.5608894345 1.6978169073 -0.0169233893