Gaussian 16 GINC-BELVIS18 ZGHIDA phenazine-H2+.a5.q0.m3 EM64L-G16RevB.01 30-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;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.a5.q0.m3.gjf-172788/Gau-16413.inp" -scrdir="/temporal/zghida/phenazine-H2+.a5.q0.m3.gjf-172788/" chk=phenazine-H2+.a5.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+.a5.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 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 9 16 20 11 20 12 17 18 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 15 6 6 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 8 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 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 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 739.6428832327 20 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01679 0.01683 0.01686 0.01692 0.01692 0.01699 0.01720 0.01926 0.01928 0.01988 0.02012 0.02097 0.02115 0.02179 0.02219 0.02320 0.02357 0.14824 0.15966 0.16000 0.16006 0.16033 0.16129 0.19798 0.20783 0.22408 0.23396 0.23877 0.24737 0.24944 0.25033 0.26543 0.31221 0.33614 0.33645 0.33673 0.33681 0.33895 0.34273 0.36509 0.38794 0.38874 0.39897 0.40265 0.41055 0.41912 0.43055 0.44216 0.45708 0.49316 0.50114 0.51493 0.52396 0.53599 -4.24135622e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.55566 2.71547 2.05289 2.67023 2.75380 2.53425 2.70540 2.74004 2.53402 2.59779 2.05140 2.66190 2.05154 2.55364 2.71814 2.05104 2.53064 2.70205 2.53461 2.58825 2.04947 2.05309 2.05565 2.13283 2.09471 2.19207 2.01752 2.14121 2.12446 2.09014 2.07294 2.12011 2.10231 2.05150 2.12938 2.04741 2.11585 2.11992 2.21481 2.03775 2.17471 2.07073 2.07394 2.12179 2.08745 2.08419 2.11008 2.08892 2.10738 2.04837 2.12743 2.10956 2.07486 2.09876 2.04124 2.04869 -0.00000 3.14159 0.00002 -3.14159 -3.14157 0.00000 -0.00003 -3.14154 0.00006 3.14159 3.14157 -0.00009 -3.14151 0.00017 -0.00003 -3.14156 3.14156 0.00003 -0.00010 -3.14150 3.14149 0.00009 3.14142 -0.00017 0.00011 -3.14157 -3.14155 -0.00004 -0.00006 -3.14157 -0.00007 -3.14154 0.00015 3.14156 -3.14156 -0.00016 0.00000 -3.14140 -0.00005 3.14158 -3.14158 0.00005 -0.00000 3.14153 0.00001 -3.14157 3.14157 -0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00018 -0.00010 -0.00004 -0.00009 0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00001 0.00006 -0.00004 -0.00009 0.00002 0.00001 -0.00002 0.00006 -0.00004 -0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00004 0.00004 -0.00010 0.00038 -0.00008 -0.00009 0.00002 0.00009 0.00005 0.00004 -0.00012 0.00003 -0.00004 0.00005 0.00004 0.00001 -0.00007 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00000 -0.00004 0.00010 -0.00014 0.00027 -0.00013 0.00009 -0.00004 -0.00006 -0.00006 -0.00013 0.00019 -0.00002 -0.00007 0.00009 0.00010 -0.00005 0.00015 -0.00010 -0.00007 -0.00002 0.00009 -0.00000 -0.00005 0.00005 0.00007 -0.00007 0.00000 -0.00007 0.00009 -0.00002 0.00015 0.00010 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00004 -0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00019 0.00002 0.00001 0.00039 -0.00023 -0.00009 -0.00031 0.00019 0.00004 -0.00006 0.00004 0.00002 0.00018 -0.00021 0.00001 0.00015 -0.00008 -0.00022 0.00008 0.00002 -0.00008 0.00029 -0.00019 -0.00010 -0.00022 0.00002 -0.00001 -0.00002 0.00005 -0.00006 0.00001 -0.00006 0.00006 0.00000 0.00016 -0.00004 -0.00013 -0.00038 0.00020 -0.00016 -0.00004 0.00003 0.00008 -0.00012 -0.00002 -0.00002 0.00005 0.00001 0.00003 -0.00004 -0.00008 -0.00006 0.00014 -0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00000 -0.00004 0.00001 0.00007 -0.00012 -0.00013 -0.00001 0.00006 0.00019 -0.00015 -0.00036 0.00010 -0.00005 0.00007 -0.00008 0.00021 -0.00022 0.00024 -0.00019 0.00039 0.00036 -0.00027 -0.00008 -0.00011 0.00008 0.00013 -0.00006 0.00018 -0.00011 -0.00034 0.00008 -0.00007 0.00035 0.00000 -0.00043 0.00011 0.00004 -0.00001 -0.00008 -0.00000 0.00012 -0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00014 0.00006 -0.00008 0.00077 -0.00031 -0.00018 -0.00029 0.00028 0.00008 -0.00002 -0.00008 0.00006 0.00014 -0.00016 0.00004 0.00016 -0.00015 -0.00026 0.00004 0.00006 -0.00004 0.00033 -0.00019 -0.00014 -0.00012 -0.00012 0.00027 -0.00015 0.00014 -0.00009 -0.00005 -0.00012 -0.00007 0.00019 0.00015 -0.00011 -0.00004 -0.00028 0.00016 -0.00002 -0.00014 -0.00004 0.00007 -0.00003 -0.00003 -0.00008 0.00010 0.00008 -0.00004 -0.00004 -0.00015 0.00003 0.00012 0.00014 0.00006 0.00001 0.00001 -0.00004 -0.00001 -0.00004 -0.00000 0.00007 -0.00011 -0.00012 -0.00001 0.00005 0.00016 -0.00013 -0.00031 0.00009 -0.00003 0.00006 -0.00006 0.00018 -0.00020 0.00021 -0.00017 0.00034 0.00032 -0.00023 -0.00006 -0.00010 0.00007 0.00010 -0.00006 0.00016 -0.00009 -0.00029 0.00008 -0.00006 0.00031 0.00000 -0.00038 0.00010 0.00005 -0.00001 -0.00006 0.00000 0.00011 -0.00001 -0.00005 0.00004 0.00001 2.55567 2.71533 2.05295 2.67015 2.75457 2.53395 2.70522 2.73976 2.53429 2.59787 2.05137 2.66182 2.05160 2.55378 2.71798 2.05108 2.53080 2.70191 2.53436 2.58829 2.04953 2.05305 2.05598 2.13264 2.09457 2.19194 2.01740 2.14147 2.12432 2.09028 2.07284 2.12006 2.10219 2.05142 2.12957 2.04756 2.11574 2.11988 2.21453 2.03791 2.17469 2.07059 2.07390 2.12186 2.08742 2.08417 2.11000 2.08902 2.10747 2.04833 2.12739 2.10942 2.07489 2.09888 2.04138 2.04876 0.00001 -3.14159 -0.00003 3.14158 3.14158 -0.00000 0.00003 3.14154 -0.00006 3.14158 -3.14156 0.00007 3.14154 -0.00014 0.00005 3.14159 -3.14156 -0.00003 0.00008 3.14149 -3.14149 -0.00008 -3.14142 0.00015 -0.00011 3.14156 3.14154 0.00003 0.00004 3.14156 0.00009 3.14156 -0.00014 -3.14155 3.14157 0.00015 0.00000 3.14141 0.00005 -3.14156 -3.14159 -0.00001 0.00000 -3.14155 -0.00000 3.14157 -3.14158 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000032 0.000533 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.117425e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 9 16 20 11 20 12 17 18 1.3524 1.437 1.0863 1.413 1.4572 1.3411 1.4316 1.45 1.3409 1.3747 1.0856 1.4086 1.0856 1.3513 1.4384 1.0854 1.3392 1.4299 1.3413 1.3696 1.0845 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 117.7799 122.202 120.018 125.5961 115.5951 122.6822 121.7227 119.7563 118.7705 121.4732 120.4535 117.5421 122.0044 117.3082 121.2292 121.4626 126.8993 116.7546 124.6015 118.6439 118.8281 121.5697 119.6021 119.4155 120.8984 119.6861 120.7442 117.3629 121.8929 120.8691 118.8808 120.2501 116.9545 117.3814 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 8 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 -0.0002 -180.0003 0.0009 180.0001 180.001 0.0002 -0.0019 180.0029 0.0034 179.9998 -180.0014 -0.005 180.0045 0.0096 -0.002 180.0017 -180.0018 0.0018 -0.0059 180.0052 -180.0061 0.005 -180.0098 -0.0096 0.0065 180.0015 180.0027 -0.0023 -0.0035 180.0015 -0.0043 180.0031 0.0087 -180.0022 180.0018 -0.0091 0.0 180.0112 -0.0028 -180.0009 -179.9993 0.0027 0.0 -180.0036 0.0006 180.0015 -180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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-1.733 -0.701 2.434 10 C 13 1.0E-4 -0.0 1.0 0.9994 -0.035 -1.0E-4 0.035 0.9994 0.0 -0.0699 0.0305 0.0395 -9.385 4.087 5.299 -3.349 1.458 1.891 -3.131 1.363 1.767 11 C 13 0.9894 -0.1452 -1.0E-4 1.0E-4 -0.0 1.0 0.1452 0.9894 0.0 -0.0529 0.0035 0.0494 -7.099 0.474 6.625 -2.533 0.169 2.364 -2.368 0.158 2.21 12 C 13 0.0 -0.0 1.0 -0.2315 0.9728 0.0 0.9728 0.2315 -0.0 -0.0129 -0.0106 0.0236 -6.907 -5.672 12.58 -2.465 -2.024 4.489 -2.304 -1.892 4.196 13 H 1 1.0E-4 0.0 1.0 0.9931 0.1171 -1.0E-4 -0.1171 0.9931 -0.0 -0.0069 -0.0027 0.0097 -3.696 -1.458 5.154 -1.319 -0.52 1.839 -1.233 -0.486 1.719 14 H 1 -1.0E-4 0.0 1.0 0.9186 -0.3952 1.0E-4 0.3952 0.9186 0.0 -0.0135 -0.0096 0.0231 -7.204 -5.146 12.35 -2.571 -1.836 4.407 -2.403 -1.717 4.12 15 H 1 -1.0E-4 1.0E-4 1.0 -0.6931 0.7209 -1.0E-4 0.7209 0.6931 0.0 -0.0131 -0.0091 0.0223 -7.01 -4.871 11.881 -2.501 -1.738 4.24 -2.338 -1.625 3.963 16 H 1 0.0 0.0 1.0 -0.0793 0.9969 -0.0 0.9969 0.0793 -0.0 -0.0034 1.0E-4 0.0034 -1.836 0.038 1.798 -0.655 0.014 0.641 -0.612 0.013 0.6 17 H 1 -0.0 1.0E-4 1.0 -0.5785 0.8157 -0.0 0.8157 0.5785 -0.0 -0.0059 -0.0054 0.0113 -3.124 -2.905 6.029 -1.115 -1.036 2.151 -1.042 -0.969 2.011 18 H 1 -0.3728 0.9279 -0.0 0.9279 0.3728 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.0504 -0.0019 0.0523 -1.945 -0.072 2.017 -0.694 -0.026 0.72 -0.649 -0.024 0.673 19 N 14 0.4875 0.3424 -0.0002 0.5958 -62.2183 -78.8446 -80.6160 4.2081 -0.0002 0.0002 11.6746 -4.9516 -6.7230 4.2081 -0.0002 0.0002 31.7165 9.3608 0.0010 -4.3709 -11.1847 -0.0024 -0.0195 0.0033 -0.0013 -0.0004 -2521.7240 -674.7444 -80.7739 74.4081 -0.0047 24.5146 0.0004 -0.0003 0.0001 -536.5511 -528.6277 -134.5714 0.0023 0.0004 2.0737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -570.2380785 2.028542 0. 2.000396 6.329E-9 7.079E-5 2.3698749,2.6285131,-4.998388,6.926152,0.0085252,0.0052489 C01 [X(C12H6N2)] 0.0908566 0.216062 -0.0003124 -0.000104295 0.000061595 -0.000001497 0.000023155 -0.000034977 0.000000805 0.000076747 -0.000258202 0.000014956 -0.000180258 0.000052579 0.000004294 0.000062617 -0.000010925 0.000011316 0.000015229 0.000057855 -0.000008437 -0.000099848 -0.000061053 0.000000185 0.000130921 0.000024098 0.000016616 -0.000016670 -0.000121218 -0.000020688 -0.000169113 0.000212083 -0.000008146 -0.000030338 -0.000067544 0.000003995 0.000079364 0.000010476 0.000001127 0.000010169 -0.000005744 -0.000000327 -0.000000210 0.000011010 -0.000000478 -0.000005753 -0.000008588 0.000000575 -0.000004138 0.000006448 -0.000003321 -0.000004732 0.000012586 -0.000000835 -0.000001288 -0.000018270 -0.000000541 0.000114421 0.000093166 -0.000013444 0.000104021 0.000044625 0.000003844 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:1.6302,1.6645,-.0018;.9243,.511,-.0013;-.4851,.4092,-.0062;-2.4665,-.7313,-.0104;-3.1903,-1.9665,-.0099;-4.5649,-1.9686,-.0149;-5.213,-.7179,-.0207;-4.6269,.4996,-.0218;-3.1887,.5259,-.0163;-1.2076,1.6747,-.0121;-.4742,2.9022,-.0128;.8954,2.8994,-.0078;2.7164,1.6785,.0021;-2.6136,-2.8862,-.0053;-5.1264,-2.8977,-.0146;-5.1644,1.4425,-.0262;-1.0453,3.8241,-.0173;1.4446,3.8368,-.0083;-1.1261,-.7687,-.0053;-2.5486,1.7022,-.0171; Gaussian 16 GINC-BELVIS18 ZGHIDA phenazine-H2+.a5.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:1.6302,1.6645,-.0018;.9243,.511,-.0013;-.4851,.4092,-.0062;-2.4665,-.7313,-.0104;-3.1903,-1.9665,-.0099;-4.5649,-1.9686,-.0149;-5.213,-.7179,-.0207;-4.6269,.4996,-.0218;-3.1887,.5259,-.0163;-1.2076,1.6747,-.0121;-.4742,2.9022,-.0128;.8954,2.8994,-.0078;2.7165,1.6785,.0021;-2.6136,-2.8862,-.0053;-5.1264,-2.8977,-.0146;-5.1644,1.4425,-.0262;-1.0453,3.8241,-.0173;1.4446,3.8368,-.0083;-1.1261,-.7687,-.0053;-2.5486,1.7022,-.0171; phenazine-H2+.a5.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 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 9 16 20 11 20 12 17 18 1.3524 1.437 1.0863 1.413 1.4572 1.3411 1.4316 1.45 1.3409 1.3747 1.0856 1.4086 1.0856 1.3513 1.4384 1.0854 1.3392 1.4299 1.3413 1.3696 1.0845 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 117.7799 122.202 120.018 125.5961 115.5951 122.6822 121.7227 119.7563 118.7705 121.4732 120.4535 117.5421 122.0044 117.3082 121.2292 121.4626 126.8993 116.7546 124.6015 118.6439 118.8281 121.5697 119.6021 119.4155 120.8984 119.6861 120.7442 117.3629 121.8929 120.8691 118.8808 120.2501 116.9545 117.3814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 6 6 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 8 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.0002 179.9997 0.0009 -179.9999 -179.999 0.0002 -0.0019 -179.9971 0.0034 179.9998 179.9986 -0.005 -179.9955 0.0096 -0.002 -179.9983 179.9982 0.0018 -0.0059 -179.9948 179.9939 0.005 179.9902 -0.0096 0.0065 -179.9985 -179.9973 -0.0023 -0.0035 -179.9985 -0.0043 -179.9969 0.0087 179.9978 -179.9982 -0.0091 0.0 -179.9888 -0.0028 179.9991 -179.9993 0.0027 0.0 179.9964 0.0006 -179.9985 179.9986 -0.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01300 0.01528 0.01654 0.01776 0.01847 0.01962 0.02099 0.02283 0.02334 0.02519 0.02642 0.02714 0.02912 0.03082 0.03130 0.03276 0.03404 0.10154 0.10550 0.10636 0.11072 0.11674 0.12109 0.16944 0.17543 0.18514 0.18624 0.19319 0.19977 0.20461 0.21384 0.21952 0.22843 0.24588 0.28806 0.34041 0.34893 0.35024 0.35836 0.36130 0.36200 0.36353 0.36499 0.36657 0.38257 0.40269 0.43694 0.46998 0.49513 0.50693 0.51869 0.52510 0.52977 0.58643 Angle between quadratic step and forces= 20.10 degrees. 1 2 0.00014623 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.55566 2.71547 2.05289 2.67023 2.75380 2.53425 2.70540 2.74004 2.53402 2.59779 2.05140 2.66190 2.05154 2.55364 2.71814 2.05104 2.53064 2.70205 2.53461 2.58825 2.04947 2.05309 2.05565 2.13283 2.09471 2.19207 2.01752 2.14121 2.12446 2.09014 2.07294 2.12011 2.10231 2.05150 2.12938 2.04741 2.11585 2.11992 2.21481 2.03775 2.17471 2.07073 2.07394 2.12179 2.08745 2.08419 2.11008 2.08892 2.10738 2.04837 2.12743 2.10956 2.07486 2.09876 2.04124 2.04869 -0.00000 3.14159 0.00002 -3.14159 -3.14157 0.00000 -0.00003 -3.14154 0.00006 3.14159 3.14157 -0.00009 -3.14151 0.00017 -0.00003 -3.14156 3.14156 0.00003 -0.00010 -3.14150 3.14149 0.00009 3.14142 -0.00017 0.00011 -3.14157 -3.14155 -0.00004 -0.00006 -3.14157 -0.00007 -3.14154 0.00015 3.14156 -3.14156 -0.00016 0.00000 -3.14140 -0.00005 3.14158 -3.14158 0.00005 -0.00000 3.14153 0.00001 -3.14157 3.14157 -0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00018 -0.00010 -0.00004 -0.00009 0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00001 0.00006 -0.00004 -0.00009 0.00002 0.00001 -0.00002 0.00006 -0.00004 -0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00005 -0.00001 0.00087 -0.00042 -0.00021 -0.00045 0.00035 0.00011 -0.00004 -0.00007 0.00004 0.00021 -0.00028 0.00003 0.00029 -0.00009 -0.00038 0.00004 0.00004 -0.00006 0.00035 -0.00026 -0.00009 -0.00014 -0.00013 0.00024 -0.00011 0.00011 -0.00010 -0.00001 -0.00011 0.00005 0.00006 0.00015 -0.00010 -0.00005 -0.00035 0.00015 -0.00012 -0.00004 0.00005 0.00007 -0.00012 -0.00004 -0.00009 0.00013 0.00007 -0.00002 -0.00005 -0.00011 -0.00001 0.00012 0.00010 0.00005 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 -0.00005 -0.00006 0.00000 0.00002 0.00009 -0.00008 -0.00017 0.00003 -0.00003 0.00003 -0.00003 0.00010 -0.00009 0.00011 -0.00009 0.00017 0.00017 -0.00011 -0.00003 -0.00005 0.00004 0.00006 -0.00003 0.00007 -0.00005 -0.00015 0.00004 -0.00003 0.00016 -0.00000 -0.00020 0.00005 0.00002 -0.00001 -0.00005 0.00000 0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00015 0.00005 -0.00001 0.00087 -0.00042 -0.00021 -0.00045 0.00035 0.00011 -0.00004 -0.00007 0.00004 0.00021 -0.00028 0.00003 0.00029 -0.00009 -0.00038 0.00004 0.00004 -0.00006 0.00035 -0.00026 -0.00009 -0.00014 -0.00013 0.00024 -0.00011 0.00011 -0.00010 -0.00001 -0.00011 0.00005 0.00006 0.00015 -0.00010 -0.00005 -0.00035 0.00015 -0.00012 -0.00004 0.00005 0.00007 -0.00012 -0.00004 -0.00009 0.00013 0.00007 -0.00002 -0.00005 -0.00011 -0.00001 0.00012 0.00010 0.00005 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 -0.00005 -0.00006 0.00000 0.00002 0.00009 -0.00008 -0.00017 0.00003 -0.00003 0.00003 -0.00003 0.00010 -0.00009 0.00011 -0.00009 0.00017 0.00017 -0.00011 -0.00003 -0.00005 0.00004 0.00006 -0.00003 0.00007 -0.00005 -0.00015 0.00004 -0.00003 0.00016 -0.00000 -0.00020 0.00005 0.00002 -0.00001 -0.00005 0.00000 0.00006 -0.00001 -0.00003 0.00002 0.00001 2.55566 2.71532 2.05294 2.67023 2.75467 2.53384 2.70519 2.73960 2.53437 2.59790 2.05136 2.66183 2.05158 2.55385 2.71786 2.05106 2.53093 2.70196 2.53424 2.58829 2.04952 2.05303 2.05600 2.13257 2.09462 2.19192 2.01739 2.14145 2.12435 2.09025 2.07284 2.12010 2.10220 2.05155 2.12944 2.04756 2.11575 2.11988 2.21446 2.03791 2.17459 2.07069 2.07399 2.12186 2.08733 2.08415 2.10998 2.08905 2.10745 2.04835 2.12738 2.10946 2.07485 2.09888 2.04134 2.04874 -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 -0.00000 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000032 0.000572 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.455075e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 9 16 20 11 20 12 17 18 1.3524 1.437 1.0863 1.413 1.4572 1.3411 1.4316 1.45 1.3409 1.3747 1.0856 1.4086 1.0856 1.3513 1.4384 1.0854 1.3392 1.4299 1.3413 1.3696 1.0845 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 117.7799 122.202 120.018 125.5961 115.5951 122.6822 121.7227 119.7563 118.7705 121.4732 120.4535 117.5421 122.0044 117.3082 121.2292 121.4626 126.8993 116.7546 124.6015 118.6439 118.8281 121.5697 119.6021 119.4155 120.8984 119.6861 120.7442 117.3629 121.8929 120.8691 118.8808 120.2501 116.9545 117.3814 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 8 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 -0.0002 179.9997 0.0009 180.0001 -179.999 0.0002 -0.0019 -179.9971 0.0034 -180.0002 179.9986 -0.005 180.0045 0.0096 -0.002 180.0017 179.9982 0.0018 -0.0059 -179.9948 -180.0061 0.005 179.9902 -0.0096 0.0065 -179.9985 180.0027 -0.0023 -0.0035 -179.9985 -0.0043 -179.9969 0.0087 -180.0022 180.0018 -0.0091 0.0 180.0112 -0.0028 179.9991 180.0007 0.0027 0.0 -180.0036 0.0006 -179.9985 179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 240 A 240 A 240 434 240 47 45 750.2575871409 20 20 20 1.00e+00 60 F 0.000000 1.352396 0.000000 2.459724 1.413025 0.000000 4.745855 3.611184 2.286235 0.000000 6.035035 4.802874 3.600322 1.431635 0.000000 7.181891 6.023277 4.722217 2.436046 1.374689 0.000000 7.246124 6.259148 4.860465 2.746594 2.377127 1.408617 0.000000 6.364599 5.551158 4.142777 2.486489 2.854121 2.469019 1.351328 0.000000 4.951635 4.113036 2.706170 1.449969 2.492490 2.848972 2.375927 1.438378 0.000000 2.837878 2.428855 1.457248 2.715490 4.146046 4.954321 4.665627 3.615518 2.290079 0.000000 2.441394 2.770100 2.492955 4.143856 5.575060 6.360690 5.963355 4.797570 3.607644 1.429865 0.000000 1.436966 2.388586 2.847240 4.948213 6.353768 7.315264 7.099193 6.021182 4.723742 2.433665 1.369642 0.000000 1.086340 2.138916 3.443966 5.715787 6.940864 8.143713 8.283714 7.437359 6.016626 3.924113 3.417293 2.192463 0.000000 6.222475 4.904852 3.923092 2.159919 1.085552 2.156381 3.385105 3.939255 3.460326 4.772753 6.171109 6.766598 7.017543 0.000000 8.152697 6.944814 5.698961 3.430535 2.148456 1.085628 2.181544 3.433929 3.933988 6.021994 7.435191 8.358809 9.080347 2.512884 0.000000 6.798325 6.159597 4.792120 3.464799 3.939449 3.463392 2.160984 1.085362 2.177997 3.963648 4.912148 6.232577 7.884481 5.024476 4.340429 0.000000 3.438400 3.854383 3.460549 4.771995 6.175157 6.778136 6.164407 4.886659 3.933464 2.155514 1.084534 2.149821 4.330723 6.891186 7.863761 4.758077 0.000000 2.180209 3.366282 3.933464 6.013732 7.427067 8.355709 8.066625 6.928199 5.694741 3.421871 2.134377 1.086447 2.505197 7.852937 9.409208 7.029449 2.490025 0.000000 3.676658 2.416938 1.341070 1.340944 2.386558 3.642193 4.087299 3.723504 2.435325 2.444829 3.728328 4.188281 4.555641 2.587765 4.531619 4.604176 4.593572 5.274430 0.000000 4.179009 3.671505 2.435147 2.434930 3.724436 4.188112 3.599468 2.401097 1.339156 1.341260 2.396473 3.646198 5.265143 4.588909 5.273006 2.628719 2.600459 4.527991 2.851174 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:3.5417,-.8446,-.0001;2.3306,-1.4464,0;1.0828,-.7834,0;-1.2018,-.6963,.0001;-2.4714,-1.3578,0;-3.6369,-.6288,-.0001;-3.5211,.775,-.0001;-2.3773,1.4948,-.0001;-1.1452,.7526,.0001;1.1434,.6726,.0001;2.4171,1.3224,0;3.5758,.592,-.0001;4.4692,-1.4101,-.0001;-2.4718,-2.4433,0;-4.6064,-1.1174,-.0001;-2.3315,2.5792,-.0001;2.4234,2.4069,0;4.5393,1.0941,-.0001;-.0863,-1.4405,.0001;.0222,1.4087,.0001; 2.2471568 0.4903080 0.4024888 1 -570.238078542 2.0285 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= 1.03D+03 1.72D+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= 1.57D+02 1.56D+00. 60 vectors produced by pass 2 Test12= 2.83D-14 1.59D-09 XBig12= 2.68D+00 2.35D-01. 60 vectors produced by pass 3 Test12= 2.83D-14 1.59D-09 XBig12= 2.90D-02 3.59D-02. 60 vectors produced by pass 4 Test12= 2.83D-14 1.59D-09 XBig12= 2.74D-04 2.98D-03. 60 vectors produced by pass 5 Test12= 2.83D-14 1.59D-09 XBig12= 1.57D-06 1.86D-04. 58 vectors produced by pass 6 Test12= 2.83D-14 1.59D-09 XBig12= 4.49D-09 5.85D-06. 26 vectors produced by pass 7 Test12= 2.83D-14 1.59D-09 XBig12= 1.62D-11 4.50D-07. 3 vectors produced by pass 8 Test12= 2.83D-14 1.59D-09 XBig12= 7.31D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 447 with 63 vectors. Isotropic polarizability for W= 0.000000 142.98 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 -570.2380785 2.028543 0. 2.000396 5.786E-9 7.079E-5 0.1440354 0.1531575 2.3699055,2.6285027,-4.9984081,6.9261749,0.0085255,0.005249 C01 [X(C12H6N2)] 0.0908589 0.2160634 -0.0003124 0.1346427 -0.0841922 0.0009994 -0.2155299 -0.2276429 -0.0003889 0.0013481 0.0001053 -0.0765507 0.0534115 0.0643499 0.0004253 0.043403 -0.0627335 0.000038 0.0004644 0.0001061 -0.1079672 0.1151621 0.1369153 -0.000582 -0.2132068 -0.1644329 0.0001052 0.0003472 0.0013832 0.1711024 -0.2260387 -0.1519098 -0.0009207 0.3419691 0.1562137 0.0012319 -0.0022475 -0.0006002 0.1406509 0.1013675 -0.0268611 0.0008518 0.0688733 0.1661739 -0.0004811 0.0006279 -0.000845 -0.1133846 -0.2081354 0.0230186 -0.0005881 0.0874111 0.1918575 -0.0003706 -0.0007677 -0.000585 -0.0651232 -0.1344824 -0.1305161 0.0001601 -0.1607106 -0.0339931 -0.0007072 0.0002557 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0.000093101 -0.000013444 0.000103981 0.000044792 0.000003844 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:1.6302,1.6645,-.0018;.9243,.511,-.0013;-.4851,.4092,-.0062;-2.4665,-.7313,-.0104;-3.1903,-1.9665,-.0099;-4.5649,-1.9686,-.0149;-5.213,-.7179,-.0207;-4.6269,.4996,-.0218;-3.1887,.5259,-.0163;-1.2076,1.6747,-.0121;-.4742,2.9022,-.0128;.8954,2.8994,-.0078;2.7164,1.6785,.0021;-2.6136,-2.8862,-.0053;-5.1264,-2.8977,-.0146;-5.1644,1.4425,-.0262;-1.0453,3.8241,-.0173;1.4446,3.8368,-.0083;-1.1261,-.7687,-.0053;-2.5486,1.7022,-.0171; Gaussian 16 30-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:1.6302,1.6645,-.0018;.9243,.511,-.0013;-.4851,.4092,-.0062;-2.4665,-.7313,-.0104;-3.1903,-1.9665,-.0099;-4.5649,-1.9686,-.0149;-5.213,-.7179,-.0207;-4.6269,.4996,-.0218;-3.1887,.5259,-.0163;-1.2076,1.6747,-.0121;-.4742,2.9022,-.0128;.8954,2.8994,-.0078;2.7165,1.6785,.0021;-2.6136,-2.8862,-.0053;-5.1264,-2.8977,-.0146;-5.1644,1.4425,-.0262;-1.0453,3.8241,-.0173;1.4446,3.8368,-.0083;-1.1261,-.7687,-.0053;-2.5486,1.7022,-.0171; chk=phenazine-H2+.a5.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+.a5.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a5.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 47 45 750.2575871409 20 20 20 1.00e+00 60 F 0.000000 1.352396 0.000000 2.459724 1.413025 0.000000 4.745855 3.611184 2.286235 0.000000 6.035035 4.802874 3.600322 1.431635 0.000000 7.181891 6.023277 4.722217 2.436046 1.374689 0.000000 7.246124 6.259148 4.860465 2.746594 2.377127 1.408617 0.000000 6.364599 5.551158 4.142777 2.486489 2.854121 2.469019 1.351328 0.000000 4.951635 4.113036 2.706170 1.449969 2.492490 2.848972 2.375927 1.438378 0.000000 2.837878 2.428855 1.457248 2.715490 4.146046 4.954321 4.665627 3.615518 2.290079 0.000000 2.441394 2.770100 2.492955 4.143856 5.575060 6.360690 5.963355 4.797570 3.607644 1.429865 0.000000 1.436966 2.388586 2.847240 4.948213 6.353768 7.315264 7.099193 6.021182 4.723742 2.433665 1.369642 0.000000 1.086340 2.138916 3.443966 5.715787 6.940864 8.143713 8.283714 7.437359 6.016626 3.924113 3.417293 2.192463 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3.646198 5.265143 4.588909 5.273006 2.628719 2.600459 4.527991 2.851174 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:3.5417,-.8446,-.0001;2.3306,-1.4464,0;1.0828,-.7834,0;-1.2018,-.6963,.0001;-2.4714,-1.3578,0;-3.6369,-.6288,-.0001;-3.5211,.775,-.0001;-2.3773,1.4948,-.0001;-1.1452,.7526,.0001;1.1434,.6726,.0001;2.4171,1.3224,0;3.5758,.592,-.0001;4.4692,-1.4101,-.0001;-2.4718,-2.4433,0;-4.6064,-1.1174,-.0001;-2.3315,2.5792,-.0001;2.4234,2.4069,0;4.5393,1.0941,-.0001;-.0863,-1.4405,.0001;.0222,1.4087,.0001; 2.2471568 0.4903080 0.4024888 17 -570.406814721 2.0264 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 0.00705 0.32601 0.00337 -0.00825 0.04410 0.01447 0.32352 0.01206 0.06108 0.03090 -0.00749 0.05119 0.01310 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11.67673 24.66074 24.82185 25.08386 25.13247 25.26816 25.29678 25.51764 25.55037 25.84794 25.86999 26.02039 26.03033 36.20316 36.37440 -14.33984 -14.33982 -10.24025 -10.23966 -10.23820 -10.23650 -10.20896 -10.20690 -10.20502 -10.20429 -10.20241 -10.20167 -10.20014 -10.19499 -0.99578 -0.92820 -0.87803 -0.84843 -0.77861 -0.76724 -0.74595 -0.69113 -0.65659 -0.62285 -0.59814 -0.56464 -0.55985 -0.50746 -0.49863 -0.48686 -0.46251 -0.45694 -0.45101 -0.44251 -0.41170 -0.39742 -0.39068 -0.38615 -0.36771 -0.34242 -0.32601 -0.28367 -0.26992 -0.26928 -0.24162 -0.10911 -0.10872 -0.10746 -0.04711 -0.02361 -0.00712 -0.00432 -0.00183 0.01047 0.02003 0.02440 0.03128 0.03757 0.04046 0.04995 0.06070 0.06228 0.06413 0.07524 0.08548 0.08841 0.08937 0.09378 0.09672 0.10030 0.10305 0.11083 0.11464 0.11576 0.12004 0.12565 0.12719 0.12947 0.13130 0.13466 0.13557 0.14261 0.14781 0.15791 0.16259 0.16671 0.16776 0.17262 0.17993 0.18118 0.18461 0.20412 0.20615 0.20930 0.21161 0.21870 0.21948 0.22301 0.22623 0.23099 0.23474 0.23911 0.24220 0.24529 0.25210 0.26084 0.26576 0.26796 0.27119 0.27482 0.27829 0.28141 0.28291 0.29047 0.29738 0.30416 0.30480 0.30851 0.31540 0.31694 0.31740 0.31768 0.32783 0.33765 0.33976 0.34374 0.35183 0.35925 0.36710 0.37166 0.38304 0.38327 0.39006 0.40454 0.40533 0.42160 0.43042 0.43603 0.43717 0.44488 0.44853 0.46400 0.47014 0.47109 0.47369 0.47574 0.47993 0.49824 0.49875 0.50883 0.51347 0.51700 0.52584 0.52654 0.53718 0.53905 0.54551 0.54677 0.55213 0.55579 0.56015 0.56552 0.56907 0.57432 0.58100 0.58936 0.59590 0.60039 0.60290 0.60596 0.61251 0.62464 0.63444 0.63660 0.63961 0.64572 0.64743 0.65117 0.66165 0.66683 0.66922 0.67448 0.68675 0.68808 0.69042 0.70143 0.70614 0.70976 0.71652 0.72050 0.72933 0.73441 0.73824 0.74308 0.74838 0.75233 0.76158 0.76345 0.76793 0.77787 0.78668 0.80228 0.80696 0.81162 0.81399 0.81983 0.82192 0.83750 0.84344 0.84525 0.85235 0.85767 0.86451 0.87562 0.88091 0.88268 0.91493 0.92123 0.92679 0.93218 0.93685 0.94998 0.95719 0.95733 0.96125 0.96898 0.98457 0.98834 1.00529 1.01749 1.02267 1.03946 1.05802 1.06653 1.09451 1.12067 1.12445 1.12993 1.13387 1.14633 1.16871 1.19123 1.19596 1.20561 1.20776 1.21928 1.22480 1.23186 1.24753 1.26371 1.27847 1.28681 1.29705 1.30445 1.30456 1.32099 1.32324 1.33834 1.34755 1.34828 1.35707 1.36081 1.36615 1.38201 1.39303 1.39751 1.41927 1.42280 1.43205 1.43456 1.44706 1.45478 1.46297 1.47569 1.48794 1.49931 1.51112 1.52185 1.52189 1.52236 1.52581 1.54467 1.55056 1.55627 1.55825 1.56744 1.59209 1.61252 1.61563 1.62278 1.63025 1.64533 1.66337 1.67807 1.68471 1.70971 1.71124 1.72936 1.75256 1.75698 1.76198 1.76889 1.77693 1.78739 1.81791 1.81985 1.83863 1.87783 1.89504 1.90545 1.90904 1.92229 1.93215 1.94806 1.95191 1.97361 1.98364 1.99486 2.00626 2.00914 2.00993 2.01518 2.02541 2.03314 2.04161 2.05246 2.07083 2.08650 2.10089 2.13757 2.13783 2.15657 2.17046 2.21441 2.22891 2.24980 2.26433 2.27447 2.28902 2.29241 2.32130 2.35786 2.35905 2.39530 2.40793 2.41882 2.42899 2.42900 2.43966 2.46565 2.48734 2.54462 2.55422 2.55817 2.56459 2.56683 2.58863 2.59280 2.63175 2.65013 2.65315 2.67827 2.68742 2.69431 2.69710 2.72533 2.73092 2.73582 2.74901 2.75678 2.76776 2.77675 2.78786 2.79797 2.79800 2.80688 2.81437 2.82856 2.85072 2.85535 2.85760 2.87053 2.87833 2.88451 2.88705 2.89691 2.92091 2.93332 2.94346 2.95687 2.97046 2.98403 2.98870 3.00892 3.01499 3.02041 3.03169 3.03790 3.04016 3.05956 3.07857 3.08057 3.09137 3.10521 3.11206 3.11537 3.12306 3.12656 3.17071 3.17987 3.20174 3.21732 3.22594 3.23732 3.24365 3.24804 3.25881 3.26987 3.27933 3.29152 3.30564 3.32489 3.32830 3.34351 3.34639 3.35234 3.37035 3.38208 3.38582 3.39161 3.41705 3.46515 3.48812 3.48817 3.50623 3.52700 3.53910 3.54989 3.56443 3.58220 3.60342 3.61414 3.63980 3.65200 3.67209 3.69789 3.70817 3.71380 3.72097 3.73181 3.73656 3.76341 3.77140 3.78242 3.78312 3.78948 3.81048 3.81408 3.82129 3.84950 3.86280 3.87352 3.91286 3.91985 3.92551 3.94245 3.99367 4.00110 4.01114 4.03086 4.04631 4.10520 4.11949 4.12245 4.13705 4.14609 4.16884 4.23041 4.23743 4.24070 4.25912 4.28322 4.29259 4.30773 4.33385 4.33445 4.35426 4.38953 4.39282 4.40803 4.42161 4.43559 4.45361 4.46566 4.47737 4.47963 4.49028 4.49367 4.54092 4.55119 4.55181 4.59332 4.62043 4.65124 4.65351 4.68276 4.69371 4.70254 4.74012 4.76490 4.77650 4.78662 4.79537 4.80874 4.85156 4.88466 4.90575 4.91617 4.93218 4.94068 4.97391 4.98016 4.99453 5.03896 5.05299 5.06744 5.15599 5.27899 5.34361 5.36246 5.44902 5.50655 5.62544 5.67541 5.70397 5.76412 5.77084 5.79737 5.87051 5.93409 5.98367 6.31095 6.35485 6.38469 6.44132 6.48676 6.90604 7.06953 7.07799 7.10770 7.12557 7.15976 7.19486 7.20223 7.21314 7.21654 7.21712 7.23084 7.23741 7.26820 7.27150 7.32386 7.33288 7.38047 7.41502 7.43744 7.44045 7.46627 7.46992 7.48698 7.49227 7.49888 7.54200 7.54430 7.55105 7.57273 7.58672 7.60153 7.62341 7.63652 7.65052 7.70940 7.74620 7.82421 7.82818 7.83551 7.85630 7.86975 7.89066 7.93974 7.97712 8.01170 8.03317 8.08598 8.11379 8.16719 8.21466 8.25098 8.27103 8.29199 8.31319 8.37818 8.38616 8.38828 8.40666 8.41034 8.41050 8.42398 8.43554 8.44094 8.51042 8.55565 8.58521 8.64950 8.69439 8.70329 8.74982 9.27935 9.31870 9.46745 9.50367 9.62369 9.65751 9.74699 9.75684 10.34611 10.41138 10.44592 10.57333 10.64268 10.74011 11.11481 11.22661 11.25651 11.67832 24.66597 24.82861 25.09267 25.13746 25.26916 25.29920 25.51901 25.55192 25.85014 25.87257 26.02233 26.03314 36.20359 36.37485 3-A. 0.0 0.0 1.0 -0.6521 0.7581 0.0 0.7581 0.6521 -0.0 -0.137 0.0072 0.1298 -18.386 0.971 17.414 -6.56 0.347 6.214 -6.133 0.324 5.809 1 C 13 0.9999 -0.015 -0.0 0.0 0.0 1.0 0.015 0.9999 -0.0 -0.5773 -0.4168 0.9941 -77.463 -55.935 133.398 -27.641 -19.959 47.6 -25.839 -18.658 44.497 2 C 13 1.0E-4 -0.0 1.0 0.6068 0.7949 -0.0 0.7949 -0.6068 -1.0E-4 -0.1006 -0.0252 0.1258 -13.496 -3.383 16.879 -4.816 -1.207 6.023 -4.502 -1.128 5.63 3 C 13 -1.0E-4 -0.0 1.0 0.3691 0.9294 1.0E-4 0.9294 -0.3691 1.0E-4 -0.0419 0.0112 0.0307 -5.627 1.504 4.123 -2.008 0.537 1.471 -1.877 0.502 1.375 4 C 13 0.6 0.8 1.0E-4 2.0E-4 -2.0E-4 1.0 0.8 -0.6 -3.0E-4 -0.0509 0.0059 0.045 -6.826 0.79 6.036 -2.436 0.282 2.154 -2.277 0.264 2.013 5 C 13 0.0 0.0 1.0 0.9749 0.2228 -0.0 -0.2228 0.9749 -0.0 -0.0985 -0.0157 0.1142 -13.211 -2.112 15.323 -4.714 -0.754 5.468 -4.407 -0.704 5.111 6 C 13 0.5111 0.8595 -0.0 -1.0E-4 1.0E-4 1.0 0.8595 -0.5111 1.0E-4 -0.5839 -0.4375 1.0214 -78.35 -58.707 137.057 -27.957 -20.948 48.905 -26.135 -19.583 45.717 7 C 13 -1.0E-4 1.0E-4 1.0 -0.3034 0.9529 -1.0E-4 0.9529 0.3034 1.0E-4 -0.1362 0.0058 0.1304 -18.277 0.775 17.502 -6.522 0.277 6.245 -6.097 0.259 5.838 8 C 13 0.5202 0.8541 0.0 -1.0E-4 0.0 1.0 0.8541 -0.5202 1.0E-4 -0.0509 -0.0148 0.0657 -6.837 -1.983 8.82 -2.439 -0.708 3.147 -2.28 -0.661 2.942 9 C 13 0.9991 0.0428 0.0 -0.0 -0.0 1.0 -0.0428 0.9991 0.0 -0.0396 -0.0169 0.0565 -5.313 -2.266 7.579 -1.896 -0.808 2.704 -1.772 -0.756 2.528 10 C 13 1.0E-4 -0.0 1.0 0.9995 -0.0301 -1.0E-4 0.0301 0.9995 0.0 -0.0707 0.0307 0.04 -9.488 4.122 5.365 -3.385 1.471 1.915 -3.165 1.375 1.79 11 C 13 0.9906 -0.1367 -1.0E-4 1.0E-4 -0.0 1.0 0.1367 0.9906 0.0 -0.0561 5.0E-4 0.0556 -7.524 0.068 7.456 -2.685 0.024 2.661 -2.51 0.023 2.487 12 C 13 0.0 -0.0 1.0 -0.2082 0.9781 0.0 0.9781 0.2082 -0.0 -0.0128 -0.0112 0.0239 -6.806 -5.971 12.777 -2.429 -2.13 4.559 -2.27 -1.992 4.262 13 H 1 1.0E-4 0.0 1.0 0.9949 0.1007 -1.0E-4 -0.1007 0.9949 -0.0 -0.0067 -0.0024 0.0091 -3.568 -1.291 4.859 -1.273 -0.461 1.734 -1.19 -0.431 1.621 14 H 1 -1.0E-4 0.0 1.0 0.9125 -0.4091 1.0E-4 0.4091 0.9125 0.0 -0.0132 -0.0104 0.0236 -7.064 -5.535 12.599 -2.521 -1.975 4.496 -2.356 -1.846 4.203 15 H 1 -1.0E-4 1.0E-4 1.0 0.7082 -0.706 1.0E-4 0.706 0.7082 0.0 -0.0129 -0.0098 0.0227 -6.868 -5.232 12.1 -2.451 -1.867 4.318 -2.291 -1.745 4.036 16 H 1 0.0 -0.0 1.0 -0.0824 0.9966 0.0 0.9966 0.0824 -0.0 -0.0036 3.0E-4 0.0033 -1.91 0.163 1.747 -0.681 0.058 0.623 -0.637 0.054 0.583 17 H 1 0.0 0.0 1.0 -0.5652 0.8249 -0.0 0.8249 0.5652 -0.0 -0.0057 -0.005 0.0107 -3.033 -2.676 5.709 -1.082 -0.955 2.037 -1.012 -0.893 1.904 18 H 1 -0.3288 0.9444 -0.0 0.9444 0.3288 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.0532 -0.0013 0.0545 -2.051 -0.05 2.101 -0.732 -0.018 0.75 -0.684 -0.017 0.701 19 N 14 0.5643 0.3737 -0.0002 0.6769 -63.9851 -81.3176 -83.1456 4.6296 -0.0002 0.0002 12.1643 -5.1682 -6.9961 4.6296 -0.0002 0.0002 36.4637 10.7226 0.0011 -4.7700 -12.7431 -0.0024 0.0911 0.0758 -0.0014 -0.0004 -2599.1473 -710.2176 -95.2058 85.5236 -0.0057 29.7135 0.0002 -0.0005 0.0001 -555.8176 -552.2454 -144.3561 0.0024 0.0005 3.0494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 ZGHIDA 2020-01-30T00:00:00.000 0 phenazine-H2+.a5.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-570.4068147 S2=2.02635 S2-1=0. S2A=2.00035 RMSD=4.332e-09 Dipole=0.1099135,0.2425523,-0.0003162 Quadrupole=2.3034171,2.8980314,-5.2014485,7.2988363,0.0080383,0.0053442 PG=C01 [X(C12H6N2)] 0 1.6302058602 1.6645148242 -0.001801735 0 0.9242540963 0.5109957014 -0.0012820388 0 -0.4850937243 0.4092333757 -0.0061528374 0 -2.466491947 -0.7313429805 -0.0103668929 0 -3.1902705877 -1.9665449037 -0.0098512901 0 -4.5649483812 -1.968589126 -0.0149327283 0 -5.2130335578 -0.7179271562 -0.0207070077 0 -4.6268545377 0.4996447104 -0.0217589666 0 -3.1887275064 0.5259357213 -0.0163335833 0 -1.2076351833 1.6747252937 -0.0121426971 0 -0.474200471 2.9021559845 -0.0127944479 0 0.8954294775 2.8993992561 -0.007803089 0 2.7164496464 1.6784653608 0.0021305837 0 -2.6135892785 -2.8862412651 -0.0052781949 0 -5.1264292519 -2.8977427068 -0.0145831639 0 -5.1644490916 1.4425036362 -0.0262474428 0 -1.0453289649 3.8241137328 -0.0173345289 0 1.4446476143 3.8368033928 -0.0083161486 0 -1.1260794231 -0.7687329355 -0.0052734067 0 -2.5486047881 1.702192484 -0.0171113837