Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2+.a4.q0.m3 EM64L-G16RevB.01 29-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 45 47 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.a4.q0.m3.gjf-172776/Gau-20292.inp" -scrdir="/temporal/zghida/phenazine-H2+.a4.q0.m3.gjf-172776/" chk=phenazine-H2+.a4.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+.a4.q0.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 20 11 20 12 17 18 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 8 20 20 11 20 20 12 17 17 11 18 18 4 10 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 16 7 7 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 738.1894398313 20 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01680 0.01684 0.01691 0.01692 0.01695 0.01698 0.01704 0.01926 0.01930 0.01987 0.01988 0.02115 0.02115 0.02176 0.02181 0.02318 0.02322 0.15550 0.16000 0.16000 0.16000 0.16001 0.16115 0.19448 0.22086 0.22358 0.23410 0.23910 0.24894 0.25000 0.25077 0.26367 0.33630 0.33669 0.33682 0.33682 0.33706 0.34052 0.35569 0.36566 0.38892 0.38980 0.40203 0.41044 0.41142 0.41545 0.43063 0.44789 0.45906 0.50046 0.50057 0.50950 0.51382 0.53060 -2.95145731e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.55459 2.71704 2.05265 2.67043 2.75396 2.53283 2.70427 2.75397 2.53189 2.58678 2.04929 2.71705 2.05290 2.55458 2.05265 2.67043 2.53282 2.70426 2.53190 2.58679 2.04929 2.05290 2.05638 2.13227 2.09453 2.19181 2.01763 2.14120 2.12436 2.08405 2.08578 2.11335 2.10727 2.04755 2.12837 2.10924 2.09922 2.07473 2.05638 2.09452 2.13228 2.19181 2.01763 2.12436 2.14120 2.08405 2.11335 2.08578 2.10726 2.04755 2.12837 2.10923 2.07474 2.09922 2.04547 2.04547 0.00007 -3.14153 -0.00003 -3.14152 3.14156 0.00007 -0.00001 3.14154 -0.00009 3.14156 3.14155 0.00001 3.14148 -0.00016 0.00000 3.14145 -3.14145 -0.00000 0.00024 3.14141 -3.14149 -0.00032 -3.14142 0.00031 -0.00025 3.14146 3.14149 0.00001 0.00024 -3.14152 -3.14147 -0.00004 0.00003 -3.14139 -0.00026 -3.14143 0.00015 3.14129 0.00013 -3.14157 -3.14152 -0.00003 -0.00001 -3.14155 -0.00007 3.14142 -3.14156 -0.00006 0.00014 -0.00012 0.00012 -0.00012 0.00039 0.00012 -0.00021 0.00039 -0.00008 0.00005 0.00003 -0.00012 0.00002 0.00015 0.00012 -0.00012 0.00012 -0.00021 -0.00008 0.00005 0.00003 0.00002 0.00018 -0.00007 -0.00011 -0.00012 -0.00002 0.00015 -0.00013 -0.00001 0.00002 -0.00002 0.00007 -0.00006 -0.00002 -0.00010 0.00007 0.00003 0.00018 -0.00011 -0.00007 -0.00012 -0.00002 -0.00013 0.00015 -0.00001 -0.00002 0.00003 0.00007 -0.00006 -0.00002 -0.00009 0.00003 0.00007 0.00014 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 -0.00016 0.00024 -0.00001 -0.00026 0.00053 -0.00014 -0.00006 0.00053 0.00002 -0.00017 0.00015 0.00024 0.00010 -0.00016 -0.00001 -0.00026 -0.00013 -0.00006 0.00001 -0.00017 0.00015 0.00010 -0.00009 0.00001 0.00009 0.00032 -0.00028 0.00047 -0.00019 0.00004 0.00004 -0.00008 0.00004 -0.00013 0.00010 -0.00003 -0.00019 0.00021 -0.00009 0.00009 0.00001 0.00032 -0.00028 -0.00019 0.00047 0.00004 -0.00008 0.00004 0.00004 -0.00013 0.00010 -0.00002 0.00021 -0.00019 0.00027 0.00027 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00006 0.00003 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00003 0.00002 -0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00038 -0.00047 0.00035 -0.00014 0.00071 0.00029 -0.00049 0.00070 -0.00028 0.00023 -0.00005 -0.00048 -0.00004 0.00039 0.00035 -0.00014 0.00029 -0.00049 -0.00028 0.00023 -0.00005 -0.00004 0.00078 -0.00022 -0.00056 -0.00059 0.00006 0.00034 -0.00040 -0.00004 0.00005 -0.00001 0.00031 -0.00023 -0.00008 -0.00051 0.00052 -0.00001 0.00078 -0.00056 -0.00022 -0.00059 0.00005 -0.00040 0.00035 -0.00004 -0.00001 0.00006 0.00031 -0.00023 -0.00008 -0.00051 -0.00001 0.00052 0.00041 0.00041 -0.00009 -0.00011 0.00004 -0.00008 0.00006 -0.00007 -0.00001 0.00008 0.00015 0.00005 0.00007 -0.00003 0.00025 0.00034 0.00008 0.00026 -0.00015 0.00003 -0.00051 0.00039 -0.00027 0.00063 -0.00038 -0.00062 0.00040 0.00016 0.00021 -0.00002 -0.00042 -0.00009 -0.00019 0.00015 -0.00005 -0.00039 0.00051 -0.00041 -0.00030 0.00067 -0.00020 -0.00005 -0.00010 0.00005 0.00001 -0.00009 0.00010 0.00023 -0.00006 0.00006 0.00022 -0.00023 0.00033 -0.00040 0.00124 0.00015 -0.00055 0.00124 -0.00026 0.00006 0.00010 -0.00024 0.00006 0.00023 0.00033 -0.00040 0.00016 -0.00055 -0.00027 0.00006 0.00010 0.00006 0.00069 -0.00021 -0.00048 -0.00027 -0.00023 0.00082 -0.00059 0.00000 0.00009 -0.00010 0.00034 -0.00036 0.00002 -0.00054 0.00033 0.00021 0.00069 -0.00048 -0.00022 -0.00027 -0.00023 -0.00059 0.00082 -0.00000 -0.00010 0.00010 0.00035 -0.00036 0.00002 -0.00054 0.00021 0.00033 0.00068 0.00068 -0.00008 -0.00008 0.00003 -0.00008 0.00004 -0.00007 0.00000 0.00007 0.00011 0.00002 0.00004 -0.00005 0.00025 0.00032 0.00008 0.00025 -0.00013 0.00005 -0.00048 0.00036 -0.00027 0.00057 -0.00035 -0.00056 0.00038 0.00015 0.00020 -0.00003 -0.00040 -0.00010 -0.00018 0.00013 -0.00005 -0.00035 0.00047 -0.00038 -0.00027 0.00063 -0.00016 -0.00002 -0.00007 0.00007 0.00003 -0.00007 0.00008 0.00020 -0.00006 0.00005 2.55481 2.71681 2.05298 2.67003 2.75520 2.53299 2.70371 2.75520 2.53163 2.58684 2.04939 2.71681 2.05296 2.55481 2.05298 2.67003 2.53298 2.70371 2.53164 2.58684 2.04939 2.05296 2.05707 2.13206 2.09405 2.19154 2.01740 2.14202 2.12377 2.08405 2.08588 2.11326 2.10761 2.04719 2.12839 2.10870 2.09955 2.07494 2.05707 2.09405 2.13207 2.19154 2.01740 2.12377 2.14202 2.08405 2.11326 2.08587 2.10761 2.04719 2.12839 2.10869 2.07494 2.09955 2.04616 2.04616 -0.00001 3.14158 0.00001 3.14159 -3.14158 -0.00000 -0.00000 -3.14157 0.00002 3.14158 3.14159 -0.00004 -3.14146 0.00016 0.00008 -3.14148 -3.14158 0.00004 -0.00024 -3.14142 3.14143 0.00025 3.14141 -0.00026 0.00012 -3.14158 -3.14150 -0.00002 -0.00016 3.14156 3.14154 0.00008 -0.00001 3.14144 0.00021 3.14138 -0.00012 -3.14126 -0.00003 -3.14159 -3.14159 0.00004 0.00002 3.14157 0.00001 -3.14157 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000092 0.001031 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.475747e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 20 11 20 12 17 18 1.3518 1.4378 1.0862 1.4131 1.4573 1.3403 1.431 1.4573 1.3398 1.3689 1.0844 1.4378 1.0863 1.3518 1.0862 1.4131 1.3403 1.431 1.3398 1.3689 1.0844 1.0863 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 8 20 20 11 20 20 12 17 17 11 18 18 4 10 117.8221 122.1703 120.0075 125.5814 115.6014 122.6818 121.7168 119.4072 119.5066 121.0862 120.7374 117.316 121.9466 120.8503 120.2764 118.8733 117.822 120.0073 122.1707 125.5816 115.6015 121.7168 122.6817 119.4075 121.0862 119.5063 120.7373 117.3159 121.9468 120.8501 118.8736 120.2762 117.197 117.197 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 16 7 7 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 9 9 20 20 11 11 11 11 20 20 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 4 20 10 10 12 17 12 17 9 9 1 18 1 0.0038 180.0039 -0.0016 180.0042 -180.0016 0.0042 -0.0004 -180.003 -0.0052 179.998 179.9974 0.0005 -180.0065 -0.0093 0.0002 -180.0079 -179.9921 -0.0003 0.0138 -180.0105 180.006 -0.0183 180.0098 0.0176 -0.0144 -180.0078 -180.0058 0.0008 0.0136 180.0041 180.0071 -0.0024 0.0018 180.0116 -0.0151 180.0094 0.0088 -180.0171 0.0074 -179.9985 -179.9957 -0.0015 -0.0005 180.0027 -0.004 -180.0098 180.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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2.967 10 C 13 1.0E-4 0.0 1.0 0.9999 0.0164 -1.0E-4 -0.0164 0.9999 -0.0 -0.0507 0.0216 0.0291 -6.809 2.899 3.91 -2.43 1.035 1.395 -2.271 0.967 1.304 11 C 13 0.9906 -0.1369 0.0 -0.0 1.0E-4 1.0 0.1369 0.9906 -1.0E-4 -0.0429 -0.0162 0.0591 -5.758 -2.175 7.932 -2.054 -0.776 2.83 -1.921 -0.725 2.646 12 C 13 -0.0 1.0E-4 1.0 -0.1878 0.9822 -1.0E-4 0.9822 0.1878 -0.0 -0.0129 -0.0107 0.0236 -6.901 -5.687 12.587 -2.462 -2.029 4.491 -2.302 -1.897 4.199 13 H 1 -0.0 -0.0 1.0 -0.1765 0.9843 0.0 0.9843 0.1765 0.0 -0.0042 3.0E-4 0.0038 -2.218 0.169 2.049 -0.791 0.06 0.731 -0.74 0.056 0.684 14 H 1 0.0 -0.0 1.0 -0.5822 0.8131 0.0 0.8131 0.5822 -0.0 -0.0063 -0.0041 0.0103 -3.336 -2.175 5.511 -1.191 -0.776 1.967 -1.113 -0.726 1.838 15 H 1 0.0 -2.0E-4 1.0 -0.1878 0.9822 2.0E-4 0.9822 0.1878 0.0 -0.0129 -0.0107 0.0236 -6.901 -5.687 12.587 -2.462 -2.029 4.491 -2.302 -1.897 4.199 16 H 1 0.0 0.0 1.0 -0.1765 0.9843 -0.0 0.9843 0.1765 -0.0 -0.0042 3.0E-4 0.0038 -2.218 0.169 2.049 -0.791 0.06 0.731 -0.74 0.056 0.684 17 H 1 -1.0E-4 1.0E-4 1.0 -0.5822 0.8131 -1.0E-4 0.8131 0.5822 0.0 -0.0063 -0.0041 0.0103 -3.336 -2.175 5.511 -1.19 -0.776 1.967 -1.113 -0.726 1.838 18 H 1 -0.0 -2.0E-4 1.0 0.9607 0.2774 1.0E-4 -0.2774 0.9607 2.0E-4 -0.05 -0.003 0.0531 -1.93 -0.116 2.046 -0.689 -0.042 0.73 -0.644 -0.039 0.683 19 N 14 0.0000 -0.0000 0.0001 0.0001 -56.4188 -81.4460 -80.6195 3.4048 0.0000 -0.0000 16.4093 -8.6179 -7.7914 3.4048 0.0000 -0.0000 0.0005 -0.0000 -0.0013 -0.0000 -0.0001 -0.0004 0.0000 0.0000 0.0014 0.0002 -2420.9117 -678.2523 -80.7778 7.0194 0.0034 41.7206 -0.0003 -0.0001 0.0002 -544.4136 -543.9160 -130.0972 -0.0022 0.0004 1.7457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -570.2353749 2.018066 0. 2.000172 2.642E-9 2.085E-4 4.6976661,1.095031,-5.7926971,9.4720199,0.01152,0.0147552 C01 [X(C12H6N2)] -0.0000074 -0.0000033 0.0000222 -0.000354809 0.000202807 0.000000240 -0.000075851 -0.000188370 -0.000003972 0.000551246 -0.000305778 -0.000008223 0.000240351 -0.000611218 -0.000019310 0.000079171 0.000325295 -0.000017192 -0.000219304 -0.000062192 0.000015493 0.000356439 -0.000205877 -0.000015244 0.000076588 0.000189558 -0.000014793 -0.000551806 0.000302566 0.000044583 -0.000244965 0.000612885 0.000005976 -0.000077173 -0.000325069 -0.000007497 0.000216202 0.000063933 -0.000004376 0.000117155 0.000021785 0.000001262 0.000032151 -0.000014863 0.000000312 -0.000024769 -0.000005593 0.000002181 -0.000117321 -0.000021427 0.000004857 -0.000031928 0.000014954 0.000000127 0.000025202 0.000005486 0.000005128 -0.000281858 0.000047180 0.000019208 0.000285278 -0.000046063 -0.000008760 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:1.6343,1.666,-.0022;.9285,.5131,-.0017;-.481,.4119,-.0063;-2.4616,-.7328,-.0102;-3.1962,-1.9609,-.0094;-4.5651,-1.9573,-.0142;-5.2992,-.721,-.0198;-4.5933,.4319,-.0205;-3.1838,.533,-.0161;-1.2032,1.6777,-.0121;-.4686,2.9058,-.0126;.9003,2.9023,-.0079;2.7205,1.6791,.0015;-2.6249,-2.8826,-.005;-5.1153,-2.894,-.0137;-6.3853,-.7341,-.0235;-1.04,3.8275,-.017;1.4505,3.839,-.0085;-1.1222,-.7651,-.0055;-2.5426,1.71,-.0169; Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2+.a4.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:1.6343,1.666,-.0022;.9285,.5131,-.0017;-.481,.4119,-.0063;-2.4616,-.7328,-.0102;-3.1962,-1.9609,-.0094;-4.5651,-1.9573,-.0142;-5.2992,-.721,-.0198;-4.5933,.4319,-.0205;-3.1838,.533,-.0161;-1.2032,1.6777,-.0121;-.4686,2.9058,-.0126;.9003,2.9022,-.0079;2.7205,1.6791,.0015;-2.6249,-2.8826,-.005;-5.1153,-2.894,-.0137;-6.3853,-.7341,-.0235;-1.04,3.8275,-.017;1.4505,3.839,-.0085;-1.1222,-.7651,-.0055;-2.5426,1.71,-.0169; phenazine-H2+.a4.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 20 11 20 12 17 18 1.3518 1.4378 1.0862 1.4131 1.4573 1.3403 1.431 1.4573 1.3398 1.3689 1.0844 1.4378 1.0863 1.3518 1.0862 1.4131 1.3403 1.431 1.3398 1.3689 1.0844 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 8 20 20 11 20 20 12 17 17 11 18 18 4 10 117.8221 122.1703 120.0075 125.5814 115.6014 122.6818 121.7168 119.4072 119.5066 121.0862 120.7374 117.316 121.9466 120.8503 120.2764 118.8733 117.822 120.0073 122.1707 125.5816 115.6015 121.7168 122.6817 119.4075 121.0862 119.5063 120.7373 117.3159 121.9468 120.8501 118.8736 120.2762 117.197 117.197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 16 7 7 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 4 20 10 10 12 17 12 17 9 9 1 18 1 18 0.0038 -179.9961 -0.0016 -179.9958 179.9984 0.0042 -0.0004 179.997 -0.0052 179.998 179.9974 0.0005 179.9935 -0.0093 0.0002 179.9921 -179.9921 -0.0003 0.0138 179.9895 -179.994 -0.0183 -179.9902 0.0176 -0.0144 179.9922 179.9942 0.0008 0.0136 -179.9959 -179.9929 -0.0024 0.0018 -179.9884 -0.0151 -179.9906 0.0088 179.9829 0.0074 -179.9985 -179.9957 -0.0015 -0.0005 -179.9973 -0.004 179.9902 -179.9979 -0.0037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01262 0.01510 0.01512 0.01777 0.01783 0.01974 0.02091 0.02297 0.02320 0.02545 0.02611 0.02803 0.03008 0.03078 0.03127 0.03352 0.03444 0.10541 0.10617 0.11055 0.11082 0.12103 0.12113 0.17024 0.17031 0.18265 0.18468 0.19202 0.19643 0.19856 0.21446 0.21653 0.22579 0.24114 0.28406 0.34628 0.34784 0.35410 0.35796 0.36116 0.36174 0.36251 0.36664 0.36687 0.37736 0.39031 0.44083 0.47033 0.50109 0.51284 0.52119 0.52662 0.53247 0.58860 Angle between quadratic step and forces= 19.52 degrees. 1 2 0.00037975 0.00000029 0.00000017 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.55459 2.71704 2.05265 2.67043 2.75396 2.53283 2.70427 2.75397 2.53189 2.58678 2.04929 2.71705 2.05290 2.55458 2.05265 2.67043 2.53282 2.70426 2.53190 2.58679 2.04929 2.05290 2.05638 2.13227 2.09453 2.19181 2.01763 2.14120 2.12436 2.08405 2.08578 2.11335 2.10727 2.04755 2.12837 2.10924 2.09922 2.07473 2.05638 2.09452 2.13228 2.19181 2.01763 2.12436 2.14120 2.08405 2.11335 2.08578 2.10726 2.04755 2.12837 2.10923 2.07474 2.09922 2.04547 2.04547 0.00007 -3.14153 -0.00003 -3.14152 3.14156 0.00007 -0.00001 3.14154 -0.00009 3.14156 3.14155 0.00001 3.14148 -0.00016 0.00000 3.14145 -3.14145 -0.00000 0.00024 3.14141 -3.14149 -0.00032 -3.14142 0.00031 -0.00025 3.14146 3.14149 0.00001 0.00024 -3.14152 -3.14147 -0.00004 0.00003 -3.14139 -0.00026 -3.14143 0.00015 3.14129 0.00013 -3.14157 -3.14152 -0.00003 -0.00001 -3.14155 -0.00007 3.14142 -3.14156 -0.00006 0.00014 -0.00012 0.00012 -0.00012 0.00039 0.00012 -0.00021 0.00039 -0.00008 0.00005 0.00003 -0.00012 0.00002 0.00015 0.00012 -0.00012 0.00012 -0.00021 -0.00008 0.00005 0.00003 0.00002 0.00018 -0.00007 -0.00011 -0.00012 -0.00002 0.00015 -0.00013 -0.00001 0.00002 -0.00002 0.00007 -0.00006 -0.00002 -0.00010 0.00007 0.00003 0.00018 -0.00011 -0.00007 -0.00012 -0.00002 -0.00013 0.00015 -0.00001 -0.00002 0.00003 0.00007 -0.00006 -0.00002 -0.00009 0.00003 0.00007 0.00014 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 0.00039 -0.00060 0.00039 -0.00055 0.00162 0.00008 -0.00075 0.00161 -0.00038 0.00024 0.00012 -0.00061 -0.00000 0.00040 0.00039 -0.00056 0.00008 -0.00074 -0.00039 0.00023 0.00012 -0.00000 0.00105 -0.00053 -0.00052 -0.00058 -0.00015 0.00093 -0.00078 -0.00001 0.00014 -0.00012 0.00035 -0.00034 -0.00001 -0.00065 0.00046 0.00020 0.00105 -0.00052 -0.00053 -0.00058 -0.00015 -0.00078 0.00093 -0.00002 -0.00013 0.00014 0.00035 -0.00034 -0.00001 -0.00065 0.00019 0.00046 0.00090 0.00091 -0.00007 -0.00007 0.00003 -0.00007 0.00003 -0.00007 0.00001 0.00005 0.00009 0.00004 0.00005 -0.00001 0.00011 0.00016 -0.00000 0.00014 -0.00014 0.00001 -0.00024 0.00018 -0.00010 0.00032 -0.00017 -0.00031 0.00025 0.00014 0.00010 -0.00001 -0.00024 -0.00007 -0.00012 0.00004 -0.00003 -0.00020 0.00026 -0.00016 -0.00015 0.00030 -0.00013 -0.00003 -0.00008 0.00003 0.00001 -0.00005 0.00007 0.00017 -0.00004 0.00006 0.00039 -0.00060 0.00039 -0.00055 0.00162 0.00008 -0.00075 0.00161 -0.00038 0.00024 0.00012 -0.00061 -0.00000 0.00040 0.00039 -0.00056 0.00008 -0.00074 -0.00039 0.00023 0.00012 -0.00000 0.00105 -0.00053 -0.00052 -0.00058 -0.00015 0.00093 -0.00078 -0.00001 0.00014 -0.00012 0.00035 -0.00034 -0.00001 -0.00065 0.00046 0.00020 0.00105 -0.00052 -0.00053 -0.00058 -0.00015 -0.00078 0.00093 -0.00002 -0.00013 0.00014 0.00035 -0.00034 -0.00001 -0.00065 0.00019 0.00046 0.00090 0.00091 -0.00007 -0.00007 0.00003 -0.00007 0.00003 -0.00007 0.00001 0.00005 0.00009 0.00004 0.00005 -0.00001 0.00011 0.00016 -0.00000 0.00014 -0.00014 0.00000 -0.00024 0.00018 -0.00010 0.00032 -0.00017 -0.00031 0.00025 0.00014 0.00010 -0.00001 -0.00024 -0.00007 -0.00012 0.00004 -0.00003 -0.00020 0.00026 -0.00016 -0.00015 0.00030 -0.00013 -0.00003 -0.00008 0.00003 0.00001 -0.00005 0.00007 0.00017 -0.00004 0.00006 2.55498 2.71645 2.05304 2.66987 2.75558 2.53291 2.70352 2.75558 2.53151 2.58702 2.04941 2.71645 2.05290 2.55498 2.05304 2.66987 2.53291 2.70352 2.53151 2.58702 2.04941 2.05290 2.05743 2.13175 2.09400 2.19123 2.01748 2.14213 2.12358 2.08404 2.08592 2.11323 2.10761 2.04721 2.12836 2.10858 2.09968 2.07493 2.05743 2.09400 2.13175 2.19123 2.01748 2.12358 2.14213 2.08404 2.11323 2.08592 2.10761 2.04721 2.12836 2.10858 2.07493 2.09968 2.04638 2.04638 0.00000 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000092 0.001098 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.975524e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 20 11 20 12 17 18 1.3518 1.4378 1.0862 1.4131 1.4573 1.3403 1.431 1.4573 1.3398 1.3689 1.0844 1.4378 1.0863 1.3518 1.0862 1.4131 1.3403 1.431 1.3398 1.3689 1.0844 1.0863 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 8 20 20 11 20 20 12 17 17 11 18 18 4 10 117.8221 122.1703 120.0075 125.5814 115.6014 122.6818 121.7168 119.4072 119.5066 121.0862 120.7374 117.316 121.9466 120.8503 120.2764 118.8733 117.822 120.0073 122.1707 125.5816 115.6015 121.7168 122.6817 119.4075 121.0862 119.5063 120.7373 117.3159 121.9468 120.8501 118.8736 120.2762 117.197 117.197 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 16 7 7 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 9 9 20 20 11 11 11 11 20 20 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 4 20 10 10 12 17 12 17 9 9 1 18 1 0.0038 -179.9961 -0.0016 -179.9958 179.9984 0.0042 -0.0004 -180.003 -0.0052 179.998 179.9974 0.0005 179.9935 -0.0093 0.0002 -180.0079 -179.9921 -0.0003 0.0138 179.9895 180.006 -0.0183 -179.9902 0.0176 -0.0144 179.9922 179.9942 0.0008 0.0136 180.0041 180.0071 -0.0024 0.0018 -179.9884 -0.0151 180.0094 0.0088 179.9829 0.0074 -179.9985 -179.9957 -0.0015 -0.0005 -179.9973 -0.004 179.9902 -179.9979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 748.1531392411 20 20 20 1.00e+00 60 F 0.000000 1.351830 0.000000 2.459154 1.413128 0.000000 4.746679 3.611763 2.287597 0.000000 6.040579 4.809744 3.605911 1.431036 0.000000 7.180614 6.023456 4.721532 2.433940 1.368867 0.000000 7.332888 6.348731 4.949540 2.837580 2.441231 1.437803 0.000000 6.348729 5.522353 4.112299 2.429104 2.770761 2.389357 1.351827 0.000000 4.949536 4.112297 2.705455 1.457337 2.493936 2.847761 2.459156 1.413131 0.000000 2.837572 2.429097 1.457331 2.719258 4.148719 4.951361 4.746681 3.611766 2.287598 0.000000 2.441226 2.770758 2.493932 4.148717 5.578985 6.358581 6.040574 4.809740 3.605905 1.431033 0.000000 1.437798 2.389357 2.847761 4.951362 6.358587 7.313392 7.180614 6.023456 4.721530 2.433938 1.368870 0.000000 1.086214 2.137977 3.443170 5.715887 6.946730 8.142673 8.371098 7.419349 6.014466 3.923683 3.416871 2.192997 0.000000 6.231366 4.914915 3.930611 2.155962 1.084440 2.149591 3.438663 3.854927 3.461027 4.776782 6.176987 6.774274 7.027187 0.000000 8.145603 6.937942 5.692583 3.422397 2.133876 1.086348 2.180799 3.366638 3.933872 6.017099 7.431700 8.353670 9.072621 2.490447 0.000000 8.371098 7.419351 6.014470 3.923690 3.416872 2.192999 1.086214 2.137978 3.443174 5.715890 6.946727 8.142674 9.420139 4.330915 2.505622 0.000000 3.438660 3.854925 3.461022 4.776776 6.176981 6.774263 6.231353 4.914904 3.930599 2.155959 1.084440 2.149595 4.330916 6.894723 7.860488 7.027177 0.000000 2.180798 3.366640 3.933871 6.017098 7.431703 8.353668 8.145600 6.937938 5.692579 3.422394 2.133876 1.086348 2.505626 7.860498 9.404369 9.072619 2.490449 0.000000 3.675388 2.416370 1.340318 1.339820 2.394085 3.643496 4.177219 3.671694 2.436243 2.444184 3.728656 4.188052 4.554131 2.596486 4.525165 5.263212 4.593348 5.274084 0.000000 4.177217 3.671693 2.436243 2.444185 3.728657 4.188048 3.675383 2.416367 1.340313 1.339826 2.394083 3.643498 5.263210 4.593352 5.274080 4.554130 2.596479 4.525164 2.853763 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:-3.5723,.8253,0;-2.3627,1.4289,0;-1.1139,.7676,0;1.1724,.6886,0;2.4462,1.3406,.0001;3.6051,.6121,0;3.5723,-.8253,.0001;2.3627,-1.4289,0;1.1139,-.7676,-.0002;-1.1724,-.6886,-.0001;-2.4462,-1.3406,.0001;-3.6051,-.6121,.0001;-4.5003,1.3898,0;2.4502,2.4251,.0001;4.5681,1.1149,0;4.5003,-1.3898,.0002;-2.4502,-2.4251,.0001;-4.5681,-1.1149,.0001;.0536,1.4259,-.0001;-.0536,-1.4259,-.0001; 2.3174068 0.4796084 0.3973692 1 -570.235374901 2.0181 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=844965991. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.83D-14 1.59D-09 XBig12= 1.09D+03 1.76D+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= 1.69D+02 1.78D+00. 60 vectors produced by pass 2 Test12= 2.83D-14 1.59D-09 XBig12= 2.08D+00 3.41D-01. 60 vectors produced by pass 3 Test12= 2.83D-14 1.59D-09 XBig12= 2.71D-02 4.52D-02. 60 vectors produced by pass 4 Test12= 2.83D-14 1.59D-09 XBig12= 3.13D-04 3.05D-03. 60 vectors produced by pass 5 Test12= 2.83D-14 1.59D-09 XBig12= 1.44D-06 1.70D-04. 56 vectors produced by pass 6 Test12= 2.83D-14 1.59D-09 XBig12= 4.38D-09 8.25D-06. 28 vectors produced by pass 7 Test12= 2.83D-14 1.59D-09 XBig12= 1.88D-11 4.42D-07. 3 vectors produced by pass 8 Test12= 2.83D-14 1.59D-09 XBig12= 7.06D-14 3.39D-08. 1 vectors produced by pass 9 Test12= 2.83D-14 1.59D-09 XBig12= 2.48D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 448 with 63 vectors. Isotropic polarizability for W= 0.000000 145.59 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 -570.2353749 2.018066 0. 2.000172 1.79E-9 2.085E-4 0.1441619 0.1532837 4.6976728,1.0950223,-5.7926952,9.4720115,0.0115201,0.0147552 C01 [X(C12H6N2)] -0.0000076 -0.0000031 0.0000222 0.1360426 -0.0877385 0.0009327 -0.2102419 -0.1911522 -0.000412 0.0012674 0.0000025 -0.070395 0.0144355 0.0205904 0.0003775 0.0262461 -0.0873015 0.0000267 0.0003819 0.0000162 -0.1123928 0.2108249 0.1831046 -0.0003601 -0.1954443 -0.1136873 0.0000802 0.0006264 0.001395 0.1794468 -0.1143209 -0.1056661 -0.0006438 0.2640161 0.2936863 0.0004867 -0.0015994 -0.0007879 0.1417363 -0.0878186 -0.083281 0.0003966 -0.0370234 0.1004665 -0.000737 0.0001625 -0.0009104 -0.1307332 -0.0907939 -0.0543385 0.0001948 0.0514095 0.2519378 -0.0007155 -0.0000695 -0.0011437 -0.1069807 0.1360416 -0.0877405 0.000912 -0.2102417 -0.1911547 -0.0004161 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0.000047148 0.000019208 0.000285335 -0.000046042 -0.000008760 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:1.6343,1.666,-.0022;.9285,.5131,-.0017;-.481,.4119,-.0063;-2.4616,-.7328,-.0102;-3.1962,-1.9609,-.0094;-4.5651,-1.9573,-.0142;-5.2992,-.721,-.0198;-4.5933,.4319,-.0205;-3.1838,.533,-.0161;-1.2032,1.6777,-.0121;-.4686,2.9058,-.0126;.9003,2.9023,-.0079;2.7205,1.6791,.0015;-2.6249,-2.8826,-.005;-5.1153,-2.894,-.0137;-6.3853,-.7341,-.0235;-1.04,3.8275,-.017;1.4505,3.839,-.0085;-1.1222,-.7651,-.0055;-2.5426,1.71,-.0169; Gaussian 16 29-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:1.6343,1.666,-.0022;.9285,.5131,-.0017;-.481,.4119,-.0063;-2.4616,-.7328,-.0102;-3.1962,-1.9609,-.0094;-4.5651,-1.9573,-.0142;-5.2992,-.721,-.0198;-4.5933,.4319,-.0205;-3.1838,.533,-.0161;-1.2032,1.6777,-.0121;-.4686,2.9058,-.0126;.9003,2.9022,-.0079;2.7205,1.6791,.0015;-2.6249,-2.8826,-.005;-5.1153,-2.894,-.0137;-6.3853,-.7341,-.0235;-1.04,3.8275,-.017;1.4505,3.839,-.0085;-1.1222,-.7651,-.0055;-2.5426,1.71,-.0169; chk=phenazine-H2+.a4.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+.a4.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a4.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 47 45 748.1531392411 20 20 20 1.00e+00 60 F 0.000000 1.351830 0.000000 2.459154 1.413128 0.000000 4.746679 3.611763 2.287597 0.000000 6.040579 4.809744 3.605911 1.431036 0.000000 7.180614 6.023456 4.721532 2.433940 1.368867 0.000000 7.332888 6.348731 4.949540 2.837580 2.441231 1.437803 0.000000 6.348729 5.522353 4.112299 2.429104 2.770761 2.389357 1.351827 0.000000 4.949536 4.112297 2.705455 1.457337 2.493936 2.847761 2.459156 1.413131 0.000000 2.837572 2.429097 1.457331 2.719258 4.148719 4.951361 4.746681 3.611766 2.287598 0.000000 2.441226 2.770758 2.493932 4.148717 5.578985 6.358581 6.040574 4.809740 3.605905 1.431033 0.000000 1.437798 2.389357 2.847761 4.951362 6.358587 7.313392 7.180614 6.023456 4.721530 2.433938 1.368870 0.000000 1.086214 2.137977 3.443170 5.715887 6.946730 8.142673 8.371098 7.419349 6.014466 3.923683 3.416871 2.192997 0.000000 6.231366 4.914915 3.930611 2.155962 1.084440 2.149591 3.438663 3.854927 3.461027 4.776782 6.176987 6.774274 7.027187 0.000000 8.145603 6.937942 5.692583 3.422397 2.133876 1.086348 2.180799 3.366638 3.933872 6.017099 7.431700 8.353670 9.072621 2.490447 0.000000 8.371098 7.419351 6.014470 3.923690 3.416872 2.192999 1.086214 2.137978 3.443174 5.715890 6.946727 8.142674 9.420139 4.330915 2.505622 0.000000 3.438660 3.854925 3.461022 4.776776 6.176981 6.774263 6.231353 4.914904 3.930599 2.155959 1.084440 2.149595 4.330916 6.894723 7.860488 7.027177 0.000000 2.180798 3.366640 3.933871 6.017098 7.431703 8.353668 8.145600 6.937938 5.692579 3.422394 2.133876 1.086348 2.505626 7.860498 9.404369 9.072619 2.490449 0.000000 3.675388 2.416370 1.340318 1.339820 2.394085 3.643496 4.177219 3.671694 2.436243 2.444184 3.728656 4.188052 4.554131 2.596486 4.525165 5.263212 4.593348 5.274084 0.000000 4.177217 3.671693 2.436243 2.444185 3.728657 4.188048 3.675383 2.416367 1.340313 1.339826 2.394083 3.643498 5.263210 4.593352 5.274080 4.554130 2.596479 4.525164 2.853763 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:-3.5723,.8253,0;-2.3627,1.4289,0;-1.1139,.7676,0;1.1724,.6886,0;2.4462,1.3406,.0001;3.6051,.6121,0;3.5723,-.8253,.0001;2.3627,-1.4289,0;1.1139,-.7676,-.0002;-1.1724,-.6886,-.0001;-2.4462,-1.3406,.0001;-3.6051,-.6121,.0001;-4.5003,1.3898,0;2.4502,2.4251,.0001;4.5681,1.1149,0;4.5003,-1.3898,.0002;-2.4502,-2.4251,.0001;-4.5681,-1.1149,.0001;.0536,1.4259,-.0001;-.0536,-1.4259,-.0001; 2.3174068 0.4796084 0.3973692 15 -570.404255921 2.0173 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 0.00868 0.32481 0.00721 0.02266 -0.00520 0.04930 0.00868 0.32481 0.00721 0.02266 -0.00520 0.04930 0.01287 0.00100 0.00374 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0.24420 0.25434 0.25461 0.25505 0.26488 0.26838 0.27227 0.27610 0.27695 0.27744 0.28280 0.29261 0.29998 0.30467 0.30495 0.30499 0.31255 0.31304 0.31825 0.32002 0.32600 0.33231 0.33835 0.34622 0.35071 0.35953 0.36686 0.37175 0.37805 0.37920 0.38543 0.41084 0.41237 0.42383 0.42693 0.43060 0.43889 0.43953 0.44787 0.45895 0.46535 0.46836 0.47300 0.47649 0.49301 0.50213 0.50392 0.50794 0.51245 0.51308 0.51351 0.52405 0.53320 0.53792 0.53953 0.54391 0.54392 0.55119 0.55856 0.56641 0.56917 0.57901 0.58443 0.58956 0.60082 0.60149 0.60899 0.61479 0.61850 0.62542 0.63084 0.63309 0.63943 0.64674 0.64813 0.64842 0.66438 0.66579 0.66658 0.67551 0.67655 0.68543 0.69372 0.70738 0.70968 0.71006 0.72165 0.72627 0.72766 0.72890 0.73998 0.74066 0.74568 0.75215 0.75746 0.75908 0.76851 0.78256 0.78703 0.79732 0.79879 0.81146 0.81195 0.81909 0.81932 0.82588 0.82644 0.84482 0.85828 0.86247 0.86697 0.87542 0.88457 0.89753 0.91151 0.91956 0.92356 0.93763 0.94701 0.95045 0.95276 0.95665 0.95780 0.96585 0.97083 0.97885 0.98917 1.01111 1.01317 1.03799 1.05475 1.07825 1.10765 1.11956 1.12027 1.13720 1.15119 1.15778 1.16145 1.17261 1.19413 1.21011 1.21467 1.21684 1.22328 1.22770 1.24689 1.27225 1.27637 1.29213 1.29683 1.30514 1.31295 1.32230 1.32787 1.33056 1.34703 1.34881 1.35262 1.35809 1.36538 1.36885 1.38566 1.39978 1.41754 1.42037 1.42309 1.42911 1.44056 1.44559 1.46503 1.47142 1.48431 1.49958 1.51843 1.52001 1.52168 1.52707 1.53583 1.54192 1.55711 1.56110 1.56206 1.56211 1.58107 1.60712 1.62491 1.63311 1.63956 1.65608 1.65712 1.67135 1.68260 1.71298 1.71993 1.72661 1.73096 1.73611 1.74429 1.77071 1.77562 1.78802 1.81980 1.82119 1.83221 1.88258 1.89641 1.90424 1.92472 1.93179 1.93398 1.95369 1.95657 1.96352 1.98482 1.98695 1.99051 2.00514 2.01431 2.02013 2.02027 2.02675 2.04511 2.04785 2.06800 2.06971 2.09944 2.10780 2.11036 2.14162 2.17327 2.20600 2.22627 2.23195 2.28089 2.28649 2.29266 2.32111 2.32578 2.35757 2.36070 2.40014 2.40846 2.41608 2.42293 2.43409 2.44773 2.46883 2.47885 2.51576 2.54954 2.55298 2.56285 2.57027 2.57995 2.58992 2.64487 2.64502 2.65936 2.67347 2.68286 2.69678 2.70391 2.72963 2.74159 2.74657 2.75305 2.75924 2.76290 2.77277 2.77707 2.79171 2.80105 2.80257 2.82493 2.83304 2.84507 2.84932 2.85747 2.86317 2.88299 2.90298 2.91457 2.91537 2.91553 2.94218 2.94257 2.95362 2.96884 2.96926 2.97774 2.98073 3.00521 3.01987 3.03953 3.04194 3.04664 3.05140 3.07333 3.07751 3.08758 3.10189 3.10649 3.10948 3.10994 3.11420 3.16977 3.16980 3.19174 3.19421 3.21792 3.24031 3.24382 3.25635 3.25756 3.27085 3.27398 3.28808 3.30041 3.30816 3.32653 3.33111 3.35071 3.36430 3.36446 3.38144 3.38394 3.39826 3.40501 3.46052 3.49008 3.51049 3.51715 3.51954 3.52465 3.56078 3.56186 3.56348 3.61002 3.61018 3.61942 3.65549 3.65826 3.71063 3.71574 3.71578 3.72451 3.72479 3.74928 3.76228 3.76589 3.78355 3.78731 3.78752 3.79550 3.81040 3.81699 3.85079 3.85289 3.87963 3.89336 3.91400 3.93793 3.94218 3.99072 4.00072 4.00232 4.04345 4.04616 4.09747 4.10927 4.11251 4.14330 4.15445 4.17147 4.22493 4.23098 4.23674 4.26051 4.26259 4.30620 4.31122 4.33020 4.36568 4.38172 4.38722 4.40517 4.40662 4.42841 4.43601 4.43778 4.44935 4.45167 4.48020 4.48348 4.48943 4.48998 4.51656 4.55522 4.58465 4.61612 4.64711 4.64830 4.65675 4.67990 4.69199 4.74757 4.76468 4.78645 4.79317 4.80626 4.81400 4.85487 4.88616 4.90943 4.91556 4.94885 4.95373 4.96189 4.98339 5.02721 5.03473 5.04734 5.10946 5.20232 5.27258 5.35159 5.38140 5.47970 5.53305 5.62593 5.62653 5.66642 5.68409 5.78700 5.78957 5.88501 5.95125 6.00110 6.29863 6.34881 6.39865 6.43921 6.47933 6.88389 7.06857 7.07498 7.11996 7.12957 7.15726 7.16094 7.20680 7.21345 7.22488 7.22791 7.24286 7.25068 7.27464 7.27484 7.31428 7.33557 7.37628 7.43185 7.43998 7.44688 7.46531 7.46600 7.47736 7.50098 7.52587 7.52654 7.54091 7.54525 7.55680 7.57832 7.59608 7.61377 7.64789 7.65105 7.70565 7.70847 7.82451 7.82873 7.84819 7.85220 7.87242 7.90970 7.93893 7.99462 8.00728 8.03807 8.08260 8.08901 8.13743 8.22907 8.24819 8.27455 8.28128 8.30499 8.37695 8.37774 8.37932 8.39009 8.40544 8.40705 8.44058 8.44089 8.45255 8.50451 8.52105 8.60532 8.65431 8.69038 8.70383 8.73657 9.28452 9.32962 9.45554 9.48940 9.64871 9.66071 9.75184 9.75710 10.34583 10.41118 10.44575 10.57045 10.64232 10.73925 11.10878 11.21782 11.24875 11.66341 24.64984 24.78151 25.10014 25.14494 25.28584 25.31015 25.51046 25.51989 25.86909 25.87995 26.02363 26.02533 36.20516 36.37632 3-A. -0.0 0.0 1.0 -0.6512 0.7589 -0.0 0.7589 0.6512 -0.0 -0.1149 -0.003 0.1179 -15.416 -0.401 15.818 -5.501 -0.143 5.644 -5.142 -0.134 5.276 1 C 13 0.9999 -0.0131 -0.0 0.0 0.0 1.0 0.0131 0.9999 -0.0 -0.5668 -0.4356 1.0024 -76.059 -58.451 134.509 -27.14 -20.857 47.996 -25.37 -19.497 44.868 2 C 13 0.0 -0.0 1.0 0.6048 0.7963 -0.0 0.7963 -0.6048 -1.0E-4 -0.0762 -0.0388 0.115 -10.229 -5.207 15.436 -3.65 -1.858 5.508 -3.412 -1.737 5.149 3 C 13 -0.0 -1.0E-4 1.0 0.9998 0.0219 0.0 -0.0219 0.9998 1.0E-4 -0.0395 -0.0289 0.0684 -5.295 -3.884 9.179 -1.89 -1.386 3.275 -1.766 -1.295 3.062 4 C 13 -0.0 -1.0E-4 1.0 0.9993 0.0379 0.0 -0.0379 0.9993 1.0E-4 -0.0513 0.0217 0.0296 -6.889 2.912 3.978 -2.458 1.039 1.419 -2.298 0.971 1.327 5 C 13 0.9916 -0.1296 -0.0 0.0 -0.0 1.0 0.1296 0.9916 0.0 -0.0461 -0.0191 0.0653 -6.192 -2.565 8.758 -2.21 -0.915 3.125 -2.066 -0.856 2.921 6 C 13 -1.0E-4 1.0E-4 1.0 -0.6512 0.7589 -1.0E-4 0.7589 0.6512 -0.0 -0.1149 -0.003 0.1179 -15.416 -0.401 15.818 -5.501 -0.143 5.644 -5.142 -0.134 5.276 7 C 13 0.9999 -0.0131 2.0E-4 -2.0E-4 0.0 1.0 0.0131 0.9999 -0.0 -0.5668 -0.4356 1.0024 -76.059 -58.451 134.509 -27.14 -20.857 47.996 -25.37 -19.497 44.868 8 C 13 -1.0E-4 1.0E-4 1.0 0.6048 0.7963 0.0 0.7963 -0.6048 1.0E-4 -0.0762 -0.0388 0.115 -10.229 -5.207 15.436 -3.65 -1.858 5.508 -3.412 -1.737 5.149 9 C 13 -0.0 -0.0 1.0 0.9998 0.0219 0.0 -0.0219 0.9998 0.0 -0.0395 -0.0289 0.0684 -5.295 -3.884 9.179 -1.89 -1.386 3.275 -1.766 -1.295 3.062 10 C 13 1.0E-4 0.0 1.0 0.9993 0.0379 -1.0E-4 -0.0379 0.9993 -0.0 -0.0513 0.0217 0.0296 -6.889 2.912 3.978 -2.458 1.039 1.419 -2.298 0.971 1.327 11 C 13 0.9916 -0.1296 0.0 -0.0 1.0E-4 1.0 0.1296 0.9916 -1.0E-4 -0.0461 -0.0191 0.0653 -6.192 -2.565 8.758 -2.21 -0.915 3.125 -2.066 -0.856 2.921 12 C 13 -0.0 2.0E-4 1.0 -0.1677 0.9858 -2.0E-4 0.9858 0.1677 -0.0 -0.0127 -0.0113 0.024 -6.751 -6.043 12.795 -2.409 -2.156 4.565 -2.252 -2.016 4.268 13 H 1 -0.0 -0.0 1.0 -0.1713 0.9852 0.0 0.9852 0.1713 0.0 -0.0042 5.0E-4 0.0038 -2.266 0.261 2.005 -0.809 0.093 0.715 -0.756 0.087 0.669 14 H 1 0.0 -0.0 1.0 -0.5662 0.8243 0.0 0.8243 0.5662 -0.0 -0.0061 -0.0037 0.0099 -3.28 -1.982 5.261 -1.17 -0.707 1.877 -1.094 -0.661 1.755 15 H 1 1.0E-4 -4.0E-4 1.0 -0.1677 0.9858 4.0E-4 0.9858 0.1677 0.0 -0.0127 -0.0113 0.024 -6.751 -6.043 12.795 -2.409 -2.156 4.565 -2.252 -2.016 4.268 16 H 1 0.0 0.0 1.0 -0.1713 0.9852 -0.0 0.9852 0.1713 -0.0 -0.0042 5.0E-4 0.0038 -2.266 0.261 2.005 -0.809 0.093 0.715 -0.756 0.087 0.669 17 H 1 -1.0E-4 1.0E-4 1.0 -0.5662 0.8243 -1.0E-4 0.8243 0.5662 0.0 -0.0061 -0.0037 0.0099 -3.28 -1.982 5.261 -1.17 -0.707 1.877 -1.094 -0.661 1.755 18 H 1 -0.0 -2.0E-4 1.0 0.9454 0.3258 1.0E-4 -0.3258 0.9454 2.0E-4 -0.0507 -0.0029 0.0536 -1.955 -0.11 2.066 -0.698 -0.039 0.737 -0.652 -0.037 0.689 19 N 14 0.0000 0.0000 0.0001 0.0001 -57.4356 -84.2177 -83.1510 3.6942 0.0001 -0.0001 17.4992 -9.2829 -8.2163 3.6942 0.0001 -0.0001 0.0005 0.0000 -0.0014 -0.0000 -0.0001 -0.0008 0.0000 0.0000 0.0015 0.0001 -2469.4107 -718.9310 -95.2565 7.8632 0.0041 49.1868 -0.0007 0.0000 0.0001 -562.5971 -566.7129 -140.1858 -0.0029 0.0007 2.5535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BELVIS22 ZGHIDA 2020-01-29T00:00:00.000 0 phenazine-H2+.a4.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-570.4042559 S2=2.017327 S2-1=0. S2A=2.000165 RMSD=5.250e-09 Dipole=-0.0000055,-0.0000084,0.0000218 Quadrupole=4.9481014,1.1605062,-6.1086076,10.1526752,0.0116402,0.0161318 PG=C01 [X(C12H6N2)] 0 1.6343400077 1.6659646642 -0.0021935154 0 0.9284568091 0.5130671914 -0.0016582147 0 -0.4810405281 0.4119362465 -0.006309408 0 -2.4616142521 -0.732797274 -0.0101562976 0 -3.1962475848 -1.9608756894 -0.0093693988 0 -4.5651015049 -1.9572925579 -0.0141651391 0 -5.2991533237 -0.7210026044 -0.0197995278 0 -4.5932672032 0.4318901031 -0.0204761434 0 -3.1837666426 0.5330196342 -0.0161347974 0 -1.2031904461 1.6777485955 -0.0121065584 0 -0.4685659001 2.9058290246 -0.0126156054 0 0.9002908978 2.9022501153 -0.0078803021 0 2.7204685173 1.6790985083 0.0014969554 0 -2.624861724 -2.8825638829 -0.0049907249 0 -5.1152675292 -2.8940262907 -0.0136567666 0 -6.3852814241 -0.7341401791 -0.0234979572 0 -1.0399572967 3.8275138474 -0.0169731061 0 1.4504509001 3.8389870775 -0.0084650249 0 -1.1221913039 -0.7650840142 -0.0055456957 0 -2.5426184685 1.7100358845 -0.0168997721