Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H2+.b3.q1.m4 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 44 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 1 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.b3.q1.m4.gjf-169257/Gau-14258.inp" -scrdir="/temporal/zghida/phenazine-H2+.b3.q1.m4.gjf-169257/" chk=phenazine-H2+.b3.q1.m4.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+.b3.q1.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 8 15 9 16 20 11 20 12 17 18 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 120.4489 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 14 5 5 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 7 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.1018 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 179.9717 0.0013 179.9091 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 741.0966270209 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) 0.01677 0.01680 0.01685 0.01685 0.01690 0.01695 0.01706 0.01919 0.01920 0.02002 0.02010 0.02087 0.02087 0.02216 0.02223 0.02354 0.02355 0.12682 0.16000 0.16000 0.16000 0.16003 0.16106 0.21689 0.22429 0.23055 0.23323 0.23828 0.24584 0.24980 0.25000 0.27673 0.33582 0.33630 0.33631 0.33672 0.33682 0.33900 0.35071 0.35734 0.38631 0.38767 0.38909 0.40208 0.41178 0.42729 0.42962 0.44789 0.45768 0.47028 0.50003 0.51329 0.51519 0.53935 -3.74513465e-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 2.59996 2.62068 2.69793 2.05222 2.73713 2.53710 2.69793 2.73713 2.53710 2.59996 2.05222 2.62068 2.64324 2.05155 2.68956 2.05172 2.53762 2.68956 2.53763 2.64325 2.05172 2.05155 2.21669 2.03352 2.16295 2.08671 2.07930 2.07893 2.12496 2.07930 2.07893 2.12495 2.03352 2.08671 2.16295 2.21670 2.04332 2.12749 2.11238 2.09901 2.12150 2.06267 2.09452 2.11696 2.07171 2.09452 2.11696 2.07171 2.09901 2.06267 2.12150 2.04332 2.12749 2.11237 2.03738 2.04516 0.00000 3.14155 -0.00001 3.14159 -0.00002 3.14159 -3.14157 0.00004 0.00004 -3.14159 -3.14157 -0.00001 -3.14153 0.00008 0.00006 3.14155 -3.14156 -0.00007 -0.00006 3.14156 3.14156 -0.00001 3.14155 -0.00007 -0.00004 -3.14153 0.00001 -3.14154 -0.00001 -3.14158 3.14154 -0.00003 0.00003 -3.14158 -3.14158 -0.00001 0.00008 -3.14149 -0.00005 3.14158 3.14158 0.00001 -0.00007 3.14149 0.00003 -3.14157 -3.14159 -0.00001 0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00002 -0.00006 0.00003 -0.00002 0.00004 0.00002 0.00002 0.00007 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00004 0.00007 0.00000 0.00001 -0.00007 0.00007 -0.00008 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00007 0.00001 -0.00008 -0.00007 0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00005 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00009 -0.00017 -0.00017 0.00004 0.00004 0.00000 -0.00017 0.00004 0.00001 -0.00009 0.00004 -0.00017 0.00023 0.00002 -0.00024 -0.00001 0.00011 -0.00024 0.00011 0.00023 -0.00001 0.00002 -0.00010 0.00016 -0.00031 0.00015 -0.00009 0.00017 -0.00008 -0.00009 0.00017 -0.00008 0.00016 0.00015 -0.00031 -0.00010 0.00004 0.00026 -0.00030 -0.00006 -0.00002 0.00008 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00002 -0.00006 0.00008 -0.00002 0.00004 0.00026 -0.00030 0.00019 0.00011 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00005 0.00007 0.00006 -0.00002 0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00001 -0.00003 -0.00006 -0.00004 0.00004 0.00001 0.00003 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00003 0.00006 0.00008 -0.00002 0.00000 0.00000 0.00003 -0.00005 -0.00008 0.00002 0.00001 -0.00001 -0.00002 0.00016 0.00018 -0.00006 0.00004 0.00010 -0.00007 -0.00006 0.00010 -0.00007 0.00016 0.00005 0.00018 0.00001 0.00002 0.00007 0.00002 0.00000 0.00007 0.00000 0.00001 0.00002 0.00002 -0.00016 0.00015 -0.00021 0.00006 -0.00006 -0.00002 0.00008 -0.00006 -0.00002 0.00008 0.00015 0.00006 -0.00021 -0.00016 0.00003 0.00009 -0.00012 0.00003 -0.00024 0.00021 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00003 0.00021 -0.00023 0.00003 0.00009 -0.00012 -0.00011 -0.00009 -0.00001 0.00009 0.00003 0.00001 0.00004 0.00002 -0.00005 -0.00008 -0.00009 -0.00001 -0.00007 0.00001 -0.00018 -0.00020 -0.00016 0.00010 -0.00008 0.00018 0.00015 0.00009 0.00007 0.00001 0.00011 0.00019 0.00010 -0.00017 -0.00002 -0.00012 0.00000 -0.00006 0.00010 0.00003 -0.00007 -0.00002 -0.00000 0.00005 -0.00021 -0.00026 0.00011 0.00002 0.00004 -0.00005 0.00020 0.00027 -0.00008 -0.00006 0.00001 0.00003 0.00008 0.00001 -0.00023 0.00008 0.00014 -0.00007 -0.00023 0.00014 -0.00007 0.00008 0.00008 0.00001 0.00024 0.00004 -0.00017 0.00001 0.00011 -0.00016 0.00011 0.00024 0.00001 0.00004 -0.00026 0.00031 -0.00052 0.00021 -0.00015 0.00015 0.00000 -0.00015 0.00015 0.00000 0.00031 0.00021 -0.00052 -0.00027 0.00007 0.00035 -0.00042 -0.00003 -0.00026 0.00029 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 -0.00003 0.00028 -0.00025 0.00007 0.00035 -0.00042 0.00008 0.00002 0.00001 0.00007 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00005 -0.00007 -0.00001 -0.00006 -0.00000 -0.00013 -0.00014 -0.00010 0.00008 -0.00004 0.00013 0.00010 0.00006 0.00004 0.00000 0.00008 0.00014 0.00006 -0.00013 -0.00002 -0.00009 0.00001 -0.00002 0.00008 0.00005 -0.00006 -0.00002 -0.00002 0.00002 -0.00015 -0.00018 0.00009 0.00003 0.00004 -0.00003 0.00015 0.00020 -0.00006 -0.00005 0.00000 0.00001 2.60004 2.62069 2.69770 2.05230 2.73727 2.53703 2.69770 2.73727 2.53703 2.60004 2.05230 2.62069 2.64348 2.05159 2.68940 2.05173 2.53774 2.68939 2.53774 2.64349 2.05173 2.05158 2.21643 2.03383 2.16243 2.08692 2.07915 2.07908 2.12496 2.07915 2.07908 2.12496 2.03383 2.08692 2.16243 2.21643 2.04339 2.12784 2.11196 2.09898 2.12125 2.06296 2.09459 2.11691 2.07169 2.09459 2.11691 2.07169 2.09898 2.06296 2.12125 2.04339 2.12784 2.11195 2.03746 2.04518 0.00001 -3.14156 0.00001 -3.14159 0.00000 -3.14159 3.14158 -0.00001 -0.00003 3.14159 3.14156 -0.00001 3.14153 -0.00006 -0.00004 -3.14155 3.14158 0.00006 0.00004 -3.14157 -3.14158 -0.00000 -3.14155 0.00006 0.00002 3.14153 -0.00000 3.14156 0.00000 3.14158 -3.14156 0.00001 -0.00002 3.14158 3.14159 0.00001 -0.00007 3.14151 0.00004 -3.14158 -3.14157 -0.00001 0.00007 -3.14150 -0.00003 3.14156 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000027 0.000615 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.865525e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 8 15 9 16 20 11 20 12 17 18 1.3758 1.3868 1.4277 1.086 1.4484 1.3426 1.4277 1.4484 1.3426 1.3758 1.086 1.3868 1.3987 1.0856 1.4233 1.0857 1.3429 1.4233 1.3429 1.3987 1.0857 1.0856 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 127.0072 116.5122 123.9281 119.5597 119.1351 119.114 121.751 119.135 119.1141 121.7509 116.5122 119.5596 123.9282 127.0073 117.0738 121.896 121.0302 120.2646 121.5532 118.1822 120.0071 121.2929 118.7 120.0071 121.2929 118.7 120.2646 118.1824 121.553 117.0738 121.8962 121.03 116.7331 117.1792 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 14 5 5 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 7 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 0.0001 -180.0024 -0.0005 -180.0001 -0.0009 -180.0002 180.0015 0.0021 0.0022 180.0003 180.0015 -0.0003 180.0037 0.0044 0.0035 -180.0023 180.0018 -0.004 -0.0034 -180.0021 -180.0017 -0.0003 -180.0023 -0.0041 -0.0024 180.0037 0.0009 180.0032 -0.0006 180.0005 -180.0029 -0.0019 0.0019 180.0006 180.0009 -0.0004 0.0044 180.0057 -0.0026 -180.001 -180.0008 0.0008 -0.0041 -180.0058 0.0018 180.0014 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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1.324 2.604 -3.672 1.238 2.434 10 C 13 0.6 0.8 0.0 0.8 -0.6 1.0E-4 -1.0E-4 -0.0 1.0 -0.1387 -0.0406 0.1793 -18.611 -5.445 24.056 -6.641 -1.943 8.584 -6.208 -1.816 8.024 11 C 13 -4.0E-4 -1.0E-4 1.0 0.9704 0.2416 4.0E-4 -0.2416 0.9704 -0.0 -0.0397 -0.0367 0.0765 -5.332 -4.929 10.26 -1.902 -1.759 3.661 -1.778 -1.644 3.422 12 C 13 0.9273 -0.3744 3.0E-4 -3.0E-4 1.0E-4 1.0 0.3744 0.9273 -0.0 -0.0169 -0.0165 0.0334 -9.035 -8.803 17.838 -3.224 -3.141 6.365 -3.014 -2.936 5.95 13 H 1 0.9273 0.3744 -0.0 0.0 0.0 1.0 -0.3744 0.9273 -0.0 -0.0169 -0.0165 0.0334 -9.035 -8.803 17.838 -3.224 -3.141 6.365 -3.014 -2.936 5.95 14 H 1 0.0 0.0 1.0 0.8423 0.539 -0.0 -0.539 0.8423 0.0 -0.0159 -0.008 0.024 -8.495 -4.286 12.781 -3.031 -1.529 4.561 -2.834 -1.43 4.263 15 H 1 0.9943 -0.1068 -1.0E-4 1.0E-4 -0.0 1.0 0.1068 0.9943 -0.0 -0.0145 -0.0093 0.0238 -7.732 -4.941 12.673 -2.759 -1.763 4.522 -2.579 -1.648 4.227 16 H 1 0.9943 0.1068 1.0E-4 -1.0E-4 0.0 1.0 -0.1068 0.9943 -0.0 -0.0145 -0.0093 0.0238 -7.732 -4.941 12.673 -2.759 -1.763 4.522 -2.579 -1.648 4.227 17 H 1 -0.0 0.0 1.0 0.8423 -0.539 0.0 0.539 0.8423 0.0 -0.0159 -0.008 0.024 -8.495 -4.286 12.781 -3.031 -1.529 4.561 -2.834 -1.43 4.263 18 H 1 0.0 1.0 0.0 1.0 -0.0 -0.0 0.0 -0.0 1.0 -0.1982 -0.1436 0.3418 -7.645 -5.538 13.182 -2.728 -1.976 4.704 -2.55 -1.847 4.397 19 N 14 -0.0000 -0.7858 -0.0003 0.7858 -26.0465 -61.5008 -76.9011 0.0000 0.0001 0.0001 28.7696 -6.6846 -22.0850 0.0000 0.0001 0.0001 -0.0000 -0.2198 0.0004 -0.0001 -31.2363 -0.0028 -0.0000 -0.1061 -0.0016 0.0001 -2017.1151 -586.2491 -75.1189 0.0004 0.0013 0.0001 -0.0007 0.0001 -0.0001 -419.3313 -483.2659 -130.2164 0.0025 0.0003 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -569.9496904 3.771821 0. 3.75021 7.97E-9 6.102E-5 14.6194752,1.7998987,-16.4193739,11.5160505,0.0753002,-0.0071056 C01 [X(C12H6N2)] -0.1566692 0.2665247 -0.0012959 0.000114467 -0.000012690 0.000000597 -0.000202638 0.000034080 -0.000002649 0.000071148 -0.000099541 0.000003524 0.000052052 -0.000109676 0.000006603 0.000069255 0.000193461 -0.000008066 -0.000045155 -0.000105964 0.000001824 -0.000008186 -0.000076984 0.000002711 0.000095108 0.000102780 0.000003682 -0.000091188 -0.000032192 -0.000001245 0.000070743 0.000064022 -0.000001367 -0.000133969 -0.000032550 0.000005129 0.000069458 -0.000029868 -0.000000675 0.000048267 0.000003293 0.000001742 -0.000026442 -0.000040676 0.000003109 -0.000011755 0.000038276 -0.000002360 -0.000030523 -0.000015327 -0.000000018 0.000028032 0.000019065 -0.000000260 -0.000027580 0.000028741 -0.000000643 -0.000023684 0.000040411 -0.000004954 -0.000017410 0.000031338 -0.000006684 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:1.5426,1.6892,-.0031;.9543,.4455,-.0019;-.473,.4157,-.0066;-2.4439,-.7429,-.0103;-3.1642,-1.9756,-.0096;-4.537,-1.8848,-.0145;-5.2968,-.7246,-.02;-4.6037,.4903,-.0207;-3.1805,.5042,-.0159;-1.2045,1.6658,-.0121;-.5002,2.9026,-.0129;.8985,2.9174,-.0083;1.5097,-.4877,.0023;-2.6189,-2.9147,-.0055;-6.3821,-.7497,-.0236;-5.1258,1.4423,-.0248;-1.078,3.8218,-.0172;1.4483,3.8535,-.0088;-1.1016,-.7706,-.0057;-2.5472,1.6884,-.0166; Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H2+.b3.q1.m4 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:1.5426,1.6892,-.0031;.9543,.4455,-.0019;-.473,.4157,-.0066;-2.4439,-.7429,-.0103;-3.1642,-1.9756,-.0096;-4.537,-1.8847,-.0145;-5.2968,-.7246,-.02;-4.6037,.4903,-.0207;-3.1805,.5042,-.0159;-1.2045,1.6658,-.0121;-.5002,2.9026,-.0129;.8985,2.9174,-.0083;1.5097,-.4877,.0023;-2.6189,-2.9147,-.0055;-6.3821,-.7497,-.0236;-5.1258,1.4423,-.0248;-1.078,3.8218,-.0172;1.4483,3.8535,-.0089;-1.1016,-.7706,-.0057;-2.5472,1.6884,-.0166; phenazine-H2+.b3.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 8 15 9 16 20 11 20 12 17 18 1.3758 1.3868 1.4277 1.086 1.4484 1.3426 1.4277 1.4484 1.3426 1.3758 1.086 1.3868 1.3987 1.0856 1.4233 1.0857 1.3429 1.4233 1.3429 1.3987 1.0857 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 127.0072 116.5122 123.9281 119.5597 119.1351 119.114 121.751 119.135 119.1141 121.7509 116.5122 119.5596 123.9282 127.0073 117.0738 121.896 121.0302 120.2646 121.5532 118.1822 120.0071 121.2929 118.7 120.0071 121.2929 118.7 120.2646 118.1824 121.553 117.0738 121.8962 121.03 116.7331 117.1792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 14 5 5 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 7 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 0.0001 179.9976 -0.0005 179.9999 -0.0009 179.9998 -179.9985 0.0021 0.0022 -179.9997 -179.9985 -0.0003 -179.9963 0.0044 0.0035 179.9977 -179.9982 -0.004 -0.0034 179.9979 179.9983 -0.0003 179.9977 -0.0041 -0.0024 -179.9963 0.0009 -179.9968 -0.0006 -179.9995 179.9971 -0.0019 0.0019 -179.9994 -179.9991 -0.0004 0.0044 -179.9943 -0.0026 179.999 179.9992 0.0008 -0.0041 179.9942 0.0018 -179.9986 -179.9999 -0.0003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01363 0.01480 0.01535 0.01541 0.01555 0.01780 0.02157 0.02284 0.02385 0.02567 0.02634 0.02717 0.02872 0.03206 0.03218 0.03305 0.03454 0.09998 0.10401 0.10635 0.10797 0.11728 0.11756 0.17202 0.17408 0.18084 0.18458 0.18960 0.19831 0.20423 0.21615 0.23018 0.23088 0.26463 0.27474 0.29897 0.34054 0.34647 0.34989 0.36310 0.36357 0.36448 0.36512 0.36595 0.36688 0.40385 0.41225 0.42469 0.43627 0.47613 0.47700 0.48997 0.51078 0.57431 Angle between quadratic step and forces= 25.53 degrees. 1 2 0.00019145 0.00000005 0.00000004 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 2.59996 2.62068 2.69793 2.05222 2.73713 2.53710 2.69793 2.73713 2.53710 2.59996 2.05222 2.62068 2.64324 2.05155 2.68956 2.05172 2.53762 2.68956 2.53763 2.64325 2.05172 2.05155 2.21669 2.03352 2.16295 2.08671 2.07930 2.07893 2.12496 2.07930 2.07893 2.12495 2.03352 2.08671 2.16295 2.21670 2.04332 2.12749 2.11238 2.09901 2.12150 2.06267 2.09452 2.11696 2.07171 2.09452 2.11696 2.07171 2.09901 2.06267 2.12150 2.04332 2.12749 2.11237 2.03738 2.04516 0.00000 3.14155 -0.00001 3.14159 -0.00002 3.14159 -3.14157 0.00004 0.00004 -3.14159 -3.14157 -0.00001 -3.14153 0.00008 0.00006 3.14155 -3.14156 -0.00007 -0.00006 3.14156 3.14156 -0.00001 3.14155 -0.00007 -0.00004 -3.14153 0.00001 -3.14154 -0.00001 -3.14158 3.14154 -0.00003 0.00003 -3.14158 -3.14158 -0.00001 0.00008 -3.14149 -0.00005 3.14158 3.14158 0.00001 -0.00007 3.14149 0.00003 -3.14157 -3.14159 -0.00001 0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00002 -0.00006 0.00003 -0.00002 0.00004 0.00002 0.00002 0.00007 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00004 0.00007 0.00000 0.00001 -0.00007 0.00007 -0.00008 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00007 0.00001 -0.00008 -0.00007 0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00005 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00001 -0.00027 0.00008 0.00016 -0.00008 -0.00027 0.00016 -0.00008 0.00013 0.00008 0.00001 0.00024 0.00003 -0.00019 -0.00000 0.00009 -0.00018 0.00009 0.00023 -0.00000 0.00003 -0.00035 0.00038 -0.00064 0.00026 -0.00016 0.00015 0.00001 -0.00016 0.00015 0.00001 0.00038 0.00026 -0.00064 -0.00035 0.00008 0.00036 -0.00044 0.00002 -0.00038 0.00036 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00036 -0.00037 0.00008 0.00036 -0.00044 0.00006 -0.00001 -0.00000 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00004 -0.00004 -0.00001 -0.00003 0.00001 -0.00006 -0.00008 -0.00006 0.00004 -0.00003 0.00007 0.00006 0.00004 0.00003 0.00001 0.00004 0.00007 0.00004 -0.00006 -0.00001 -0.00006 0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00008 -0.00010 0.00005 0.00002 0.00001 -0.00001 0.00007 0.00010 -0.00003 -0.00002 -0.00000 0.00001 0.00013 0.00001 -0.00027 0.00008 0.00016 -0.00008 -0.00027 0.00016 -0.00008 0.00013 0.00008 0.00001 0.00024 0.00003 -0.00019 -0.00000 0.00009 -0.00018 0.00009 0.00023 -0.00000 0.00003 -0.00035 0.00038 -0.00064 0.00026 -0.00016 0.00015 0.00001 -0.00016 0.00015 0.00001 0.00038 0.00026 -0.00064 -0.00035 0.00008 0.00036 -0.00044 0.00002 -0.00038 0.00036 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00036 -0.00037 0.00008 0.00036 -0.00044 0.00006 -0.00001 -0.00000 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00004 -0.00004 -0.00001 -0.00003 0.00001 -0.00006 -0.00008 -0.00006 0.00004 -0.00003 0.00007 0.00006 0.00004 0.00003 0.00001 0.00004 0.00007 0.00004 -0.00006 -0.00001 -0.00006 0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00008 -0.00010 0.00005 0.00002 0.00001 -0.00001 0.00007 0.00010 -0.00003 -0.00002 -0.00000 0.00001 2.60009 2.62069 2.69766 2.05230 2.73729 2.53702 2.69766 2.73729 2.53702 2.60009 2.05230 2.62069 2.64348 2.05157 2.68938 2.05172 2.53772 2.68938 2.53772 2.64348 2.05172 2.05157 2.21634 2.03390 2.16231 2.08697 2.07914 2.07908 2.12496 2.07914 2.07908 2.12496 2.03390 2.08697 2.16231 2.21634 2.04341 2.12785 2.11193 2.09903 2.12113 2.06303 2.09455 2.11693 2.07171 2.09455 2.11693 2.07171 2.09903 2.06303 2.12113 2.04341 2.12785 2.11193 2.03743 2.04515 0.00000 3.14159 -0.00000 3.14159 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 3.14159 -0.00000 -0.00000 -3.14159 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000027 0.000672 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.275175e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 8 15 9 16 20 11 20 12 17 18 1.3758 1.3868 1.4277 1.086 1.4484 1.3426 1.4277 1.4484 1.3426 1.3758 1.086 1.3868 1.3987 1.0856 1.4233 1.0857 1.3429 1.4233 1.3429 1.3987 1.0857 1.0856 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 127.0072 116.5122 123.9281 119.5597 119.1351 119.114 121.751 119.135 119.1141 121.7509 116.5122 119.5596 123.9282 127.0073 117.0738 121.896 121.0302 120.2646 121.5532 118.1822 120.0071 121.2929 118.7 120.0071 121.2929 118.7 120.2646 118.1824 121.553 117.0738 121.8962 121.03 116.7331 117.1792 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 14 5 5 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 7 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 0.0001 179.9976 -0.0005 179.9999 -0.0009 179.9998 -179.9985 0.0021 0.0022 180.0003 180.0015 -0.0003 -179.9963 0.0044 0.0035 179.9977 -179.9982 -0.004 -0.0034 -180.0021 179.9983 -0.0003 179.9977 -0.0041 -0.0024 -179.9963 0.0009 180.0032 -0.0006 180.0005 -180.0029 -0.0019 0.0019 180.0006 180.0009 -0.0004 0.0044 -179.9943 -0.0026 -180.001 -180.0008 0.0008 -0.0041 179.9942 0.0018 180.0014 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 752.0876775835 20 20 20 1.00e+00 60 F 0.000000 1.375839 0.000000 2.384296 1.427685 0.000000 4.669889 3.600056 2.286193 0.000000 5.965313 4.777428 3.600056 1.427684 0.000000 7.052336 5.965313 4.669888 2.384295 1.375839 0.000000 7.252906 6.359713 4.956714 2.852956 2.472467 1.386804 0.000000 6.262166 5.558203 4.131324 2.487070 2.855340 2.376014 1.398744 0.000000 4.869524 4.135253 2.708910 1.448428 2.479882 2.747248 2.447205 1.423255 0.000000 2.747249 2.479882 1.448426 2.708911 4.135252 4.869523 4.739320 3.596700 2.292132 0.000000 2.376016 2.855339 2.487068 4.131322 5.558201 6.262162 6.013669 4.760019 3.596698 1.423253 0.000000 1.386802 2.472465 2.852955 4.956714 6.359712 7.252904 7.186472 6.013671 4.739320 2.447205 1.398746 0.000000 2.177205 1.085988 2.178857 3.961837 4.904978 6.205993 6.810628 6.191133 4.793954 3.464795 3.941325 3.459498 0.000000 6.205994 4.904978 3.961837 2.178856 1.085988 2.177205 3.459499 3.941325 3.464796 4.793953 6.191130 6.810627 4.789071 0.000000 8.291607 7.433206 6.022935 3.938244 3.443563 2.166295 1.085632 2.168096 3.438452 5.713396 6.923649 8.151987 7.896196 4.341629 0.000000 6.672991 6.161277 4.764651 3.459406 3.940783 3.378728 2.173630 1.085725 2.159638 3.927638 4.850630 6.202216 6.910466 5.026760 2.526529 0.000000 3.378728 3.940782 3.459405 4.764652 6.161277 6.672990 6.202216 4.850633 3.927638 2.159638 1.085724 2.173631 5.026759 6.910466 7.002285 4.695323 0.000000 2.166295 3.443563 3.938243 6.022935 7.433205 8.291604 8.151985 6.923650 5.713395 3.438451 2.168097 1.085632 4.341629 7.896195 9.083216 7.002283 2.526526 0.000000 3.611524 2.388723 1.342575 1.342575 2.388723 3.611524 4.195438 3.722168 2.438663 2.438662 3.722166 4.195437 2.626604 2.626604 5.280568 4.592485 4.592484 5.280567 0.000000 4.089815 3.715540 2.433462 2.433462 3.715538 4.089812 3.658265 2.380028 1.342852 1.342854 2.380028 3.658267 4.603651 4.603650 4.544367 2.590320 2.590323 4.544367 2.852429 0.000000 C12H6N2(1+,4) 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:-3.5262,.6884,-.0001;-2.3887,1.4625,0;-1.1431,.7648,0;1.1431,.7648,0;2.3887,1.4625,0;3.5262,.6884,-.0001;3.5932,-.6967,-.0001;2.38,-1.3928,0;1.1461,-.6836,0;-1.1461,-.6836,.0001;-2.38,-1.3928,0;-3.5932,-.6967,-.0001;-2.3945,2.5484,-.0001;2.3945,2.5484,0;4.5416,-1.2251,-.0001;2.3477,-2.4781,0;-2.3477,-2.4781,0;-4.5416,-1.2251,-.0001;0,1.469,.0001;0,-1.3834,.0001; 2.1815970 0.5012191 0.4075785 1 -569.949690354 3.7718 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=844965977. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.81D-14 1.59D-09 XBig12= 3.70D+03 4.37D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.81D-14 1.59D-09 XBig12= 5.71D+02 5.45D+00. 60 vectors produced by pass 2 Test12= 2.81D-14 1.59D-09 XBig12= 2.65D+01 1.39D+00. 60 vectors produced by pass 3 Test12= 2.81D-14 1.59D-09 XBig12= 2.95D-01 1.07D-01. 60 vectors produced by pass 4 Test12= 2.81D-14 1.59D-09 XBig12= 2.78D-03 6.35D-03. 60 vectors produced by pass 5 Test12= 2.81D-14 1.59D-09 XBig12= 1.40D-05 3.66D-04. 60 vectors produced by pass 6 Test12= 2.81D-14 1.59D-09 XBig12= 5.27D-08 2.93D-05. 31 vectors produced by pass 7 Test12= 2.81D-14 1.59D-09 XBig12= 1.73D-10 1.98D-06. 3 vectors produced by pass 8 Test12= 2.81D-14 1.59D-09 XBig12= 4.69D-13 6.51D-08. 1 vectors produced by pass 9 Test12= 2.81D-14 1.59D-09 XBig12= 1.98D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 455 with 63 vectors. Isotropic polarizability for W= 0.000000 172.65 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 4-A -569.9496904 3.771821 0. 3.75021 8.186E-9 6.101E-5 0.1429597 0.1522537 14.6194745,1.7999083,-16.4193829,11.5160607,0.0753002,-0.0071057 C01 [X(C12H6N2)] -0.1566944 0.2665153 -0.0012958 0.33087 0.0175342 0.001031 1.124396 0.5216599 0.0024833 -0.0017704 -0.0012408 0.0094513 -0.0549508 0.0036817 -0.0002693 -0.7456037 -0.0694576 -0.0022657 0.0016124 0.0002563 0.0234437 -0.7459921 -0.5107633 -0.0017687 -0.6532806 -0.3878309 -0.0008121 -0.0013956 -0.0003284 0.16277 -0.9672014 -0.530147 -0.0024688 -0.387622 -0.1666095 -0.0004737 -0.0028093 -0.0009527 0.1627683 -0.3813273 -0.5639644 0.0000631 0.1853292 0.2569009 0.0000318 -0.0018467 -0.00247 0.0234372 0.9618101 0.7732246 0.0012492 -0.3336541 -0.1092653 -0.0008162 0.0040866 0.0029217 0.0094639 0.3987218 0.0298432 0.0013169 0.9984498 0.26656 0.0026458 -0.0011182 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-0.000004955 -0.000017747 0.000031140 -0.000006680 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:1.5426,1.6892,-.0031;.9543,.4455,-.0019;-.473,.4157,-.0066;-2.4439,-.7429,-.0103;-3.1642,-1.9756,-.0096;-4.537,-1.8848,-.0145;-5.2968,-.7246,-.02;-4.6037,.4903,-.0207;-3.1805,.5042,-.0159;-1.2045,1.6658,-.0121;-.5002,2.9026,-.0129;.8985,2.9174,-.0083;1.5097,-.4877,.0023;-2.6189,-2.9147,-.0055;-6.3821,-.7497,-.0236;-5.1258,1.4423,-.0248;-1.078,3.8218,-.0172;1.4483,3.8535,-.0088;-1.1016,-.7706,-.0057;-2.5472,1.6884,-.0166; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 54 C1[X(C12H6N2)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.5426,1.6892,-.0031;.9543,.4455,-.0019;-.473,.4157,-.0066;-2.4439,-.7429,-.0103;-3.1642,-1.9756,-.0096;-4.537,-1.8847,-.0145;-5.2968,-.7246,-.02;-4.6037,.4903,-.0207;-3.1805,.5042,-.0159;-1.2045,1.6658,-.0121;-.5002,2.9026,-.0129;.8985,2.9174,-.0083;1.5097,-.4877,.0023;-2.6189,-2.9147,-.0055;-6.3821,-.7497,-.0236;-5.1258,1.4423,-.0248;-1.078,3.8218,-.0172;1.4483,3.8535,-.0089;-1.1016,-.7706,-.0057;-2.5472,1.6884,-.0166; chk=phenazine-H2+.b3.q1.m4.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+.b3.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.b3.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 47 44 752.0876775835 20 20 20 1.00e+00 60 F 0.000000 1.375839 0.000000 2.384296 1.427685 0.000000 4.669889 3.600056 2.286193 0.000000 5.965313 4.777428 3.600056 1.427684 0.000000 7.052336 5.965313 4.669888 2.384295 1.375839 0.000000 7.252906 6.359713 4.956714 2.852956 2.472467 1.386804 0.000000 6.262166 5.558203 4.131324 2.487070 2.855340 2.376014 1.398744 0.000000 4.869524 4.135253 2.708910 1.448428 2.479882 2.747248 2.447205 1.423255 0.000000 2.747249 2.479882 1.448426 2.708911 4.135252 4.869523 4.739320 3.596700 2.292132 0.000000 2.376016 2.855339 2.487068 4.131322 5.558201 6.262162 6.013669 4.760019 3.596698 1.423253 0.000000 1.386802 2.472465 2.852955 4.956714 6.359712 7.252904 7.186472 6.013671 4.739320 2.447205 1.398746 0.000000 2.177205 1.085988 2.178857 3.961837 4.904978 6.205993 6.810628 6.191133 4.793954 3.464795 3.941325 3.459498 0.000000 6.205994 4.904978 3.961837 2.178856 1.085988 2.177205 3.459499 3.941325 3.464796 4.793953 6.191130 6.810627 4.789071 0.000000 8.291607 7.433206 6.022935 3.938244 3.443563 2.166295 1.085632 2.168096 3.438452 5.713396 6.923649 8.151987 7.896196 4.341629 0.000000 6.672991 6.161277 4.764651 3.459406 3.940783 3.378728 2.173630 1.085725 2.159638 3.927638 4.850630 6.202216 6.910466 5.026760 2.526529 0.000000 3.378728 3.940782 3.459405 4.764652 6.161277 6.672990 6.202216 4.850633 3.927638 2.159638 1.085724 2.173631 5.026759 6.910466 7.002285 4.695323 0.000000 2.166295 3.443563 3.938243 6.022935 7.433205 8.291604 8.151985 6.923650 5.713395 3.438451 2.168097 1.085632 4.341629 7.896195 9.083216 7.002283 2.526526 0.000000 3.611524 2.388723 1.342575 1.342575 2.388723 3.611524 4.195438 3.722168 2.438663 2.438662 3.722166 4.195437 2.626604 2.626604 5.280568 4.592485 4.592484 5.280567 0.000000 4.089815 3.715540 2.433462 2.433462 3.715538 4.089812 3.658265 2.380028 1.342852 1.342854 2.380028 3.658267 4.603651 4.603650 4.544367 2.590320 2.590323 4.544367 2.852429 0.000000 C12H6N2(1+,4) 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:-3.5262,.6884,-.0001;-2.3887,1.4625,0;-1.1431,.7648,0;1.1431,.7648,0;2.3887,1.4625,0;3.5262,.6884,-.0001;3.5932,-.6967,-.0001;2.38,-1.3928,0;1.1461,-.6836,0;-1.1461,-.6836,.0001;-2.38,-1.3928,0;-3.5932,-.6967,-.0001;-2.3945,2.5484,-.0001;2.3945,2.5484,0;4.5416,-1.2251,-.0001;2.3477,-2.4781,0;-2.3477,-2.4781,0;-4.5416,-1.2251,-.0001;0,1.469,.0001;0,-1.3834,.0001; 2.1815970 0.5012191 0.4075785 16 -570.108063624 3.7723 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 0.36132 0.02793 0.04615 0.04615 0.02793 0.36132 0.01403 0.05235 -0.01465 -0.01465 0.05235 0.01403 0.00857 0.00857 0.00991 0.00149 0.00149 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11.51668 24.54227 24.69866 24.92282 24.96856 25.10089 25.10177 25.43465 25.45606 25.56363 25.57866 25.78449 25.79390 36.02322 36.18904 -14.51600 -14.51343 -10.40521 -10.40520 -10.40058 -10.40057 -10.38084 -10.38084 -10.37757 -10.37757 -10.37630 -10.37630 -10.37417 -10.37417 -1.16333 -1.09524 -1.04543 -1.01188 -0.94807 -0.92810 -0.91298 -0.85082 -0.81544 -0.79325 -0.77411 -0.72639 -0.71838 -0.67629 -0.65861 -0.62828 -0.62516 -0.61855 -0.61842 -0.60927 -0.58873 -0.56765 -0.54876 -0.54645 -0.52493 -0.49476 -0.49143 -0.43522 -0.43314 -0.42820 -0.35800 -0.26676 -0.26332 -0.25735 -0.19890 -0.18043 -0.16834 -0.12037 -0.11538 -0.10539 -0.10011 -0.09276 -0.08005 -0.07252 -0.07052 -0.06194 -0.05768 -0.05253 -0.04689 -0.04322 -0.03649 -0.02785 -0.02293 -0.01906 -0.01542 -0.01326 -0.00668 0.00136 0.00159 0.01114 0.01588 0.01633 0.01636 0.02220 0.02229 0.02506 0.02876 0.02879 0.03179 0.03336 0.03777 0.03891 0.04254 0.05067 0.06148 0.07200 0.07265 0.08430 0.08997 0.09080 0.09158 0.09284 0.09691 0.09948 0.10164 0.10293 0.10661 0.11400 0.12435 0.12725 0.13436 0.13440 0.14009 0.14322 0.14865 0.15092 0.15872 0.15888 0.16064 0.16469 0.17027 0.17448 0.17643 0.17743 0.18275 0.19114 0.19884 0.20256 0.20595 0.21259 0.22011 0.22038 0.23028 0.23112 0.23711 0.24118 0.24236 0.25490 0.26281 0.26654 0.27824 0.28565 0.29215 0.29689 0.29943 0.30655 0.32325 0.32839 0.33569 0.33850 0.33888 0.34073 0.35338 0.35404 0.35818 0.36167 0.36538 0.37957 0.38990 0.39023 0.39628 0.39641 0.40692 0.40923 0.41935 0.41959 0.42080 0.42407 0.42865 0.43497 0.44763 0.45669 0.45673 0.45909 0.46052 0.46468 0.47749 0.48224 0.48473 0.50037 0.50142 0.50837 0.50999 0.52030 0.52120 0.52701 0.53647 0.54420 0.54586 0.54621 0.55088 0.55472 0.56004 0.56135 0.57397 0.58180 0.58940 0.59184 0.59624 0.60059 0.60498 0.60704 0.61558 0.63397 0.63940 0.64048 0.64733 0.64896 0.66093 0.66298 0.66883 0.68025 0.68357 0.69878 0.69923 0.71010 0.71199 0.71653 0.72752 0.73124 0.74607 0.75608 0.76428 0.77276 0.78534 0.79306 0.79354 0.80306 0.81377 0.81455 0.83455 0.83496 0.84501 0.84808 0.87018 0.88247 0.88447 0.90380 0.91701 0.93894 0.94669 0.97136 0.98112 0.98288 0.98508 0.98968 1.02825 1.03165 1.03978 1.05812 1.05837 1.05928 1.06551 1.08115 1.10945 1.12283 1.13189 1.13518 1.14358 1.14397 1.15814 1.16544 1.17377 1.18216 1.19195 1.20075 1.20517 1.21323 1.23221 1.23361 1.24192 1.25856 1.25870 1.27931 1.28161 1.29108 1.30052 1.30734 1.32447 1.33112 1.34190 1.35303 1.35322 1.35805 1.36475 1.36588 1.37286 1.38373 1.39152 1.39499 1.40299 1.40346 1.43958 1.44227 1.45163 1.46136 1.46879 1.51099 1.51551 1.52898 1.53062 1.55935 1.56075 1.56906 1.57461 1.60804 1.61230 1.62511 1.62703 1.64622 1.65232 1.65949 1.70572 1.70802 1.73824 1.73887 1.74022 1.76697 1.76757 1.77825 1.81474 1.81531 1.82005 1.82881 1.84454 1.84855 1.86325 1.86357 1.86648 1.88594 1.89034 1.90542 1.93737 1.96229 1.96740 1.96840 1.99107 2.00130 2.01595 2.05515 2.08128 2.09435 2.10967 2.11784 2.12404 2.12774 2.14629 2.19335 2.19473 2.20549 2.25469 2.26084 2.26438 2.26644 2.27626 2.28777 2.36494 2.38375 2.40017 2.40128 2.40623 2.41606 2.43358 2.44443 2.46454 2.48420 2.50054 2.50335 2.52969 2.53724 2.53737 2.54268 2.56433 2.57308 2.58343 2.60159 2.61272 2.62620 2.63322 2.63464 2.64161 2.64696 2.66194 2.67587 2.67961 2.68435 2.68967 2.69402 2.72077 2.72615 2.72931 2.74482 2.75609 2.75867 2.76367 2.80469 2.81501 2.81553 2.83496 2.84037 2.85850 2.86561 2.86920 2.87379 2.90261 2.91008 2.91510 2.91702 2.93118 2.95316 2.95517 2.95918 2.98884 3.00031 3.00215 3.02657 3.05044 3.06265 3.07210 3.07423 3.07608 3.08301 3.10556 3.12058 3.12503 3.12590 3.13302 3.15850 3.17293 3.18040 3.19407 3.19571 3.19953 3.22209 3.22857 3.25889 3.26250 3.29405 3.30314 3.30903 3.32349 3.36837 3.39341 3.39764 3.39790 3.39817 3.45137 3.45443 3.45904 3.50293 3.51718 3.53898 3.54025 3.54244 3.54930 3.56858 3.58407 3.58981 3.59890 3.61097 3.61494 3.63166 3.64811 3.65130 3.67779 3.68015 3.72214 3.72550 3.75370 3.76093 3.76790 3.77138 3.83618 3.85058 3.85486 3.85697 3.86477 3.91224 3.95611 3.96270 3.97002 3.98018 3.99261 4.06886 4.07189 4.08770 4.10294 4.13144 4.13872 4.14466 4.14567 4.16754 4.18830 4.18870 4.23691 4.24708 4.25424 4.26863 4.30101 4.30126 4.30532 4.34328 4.34568 4.37695 4.39009 4.39451 4.40229 4.42627 4.47727 4.47758 4.49027 4.52644 4.54574 4.55683 4.57871 4.58634 4.61175 4.61623 4.63330 4.64468 4.69693 4.69861 4.70474 4.71766 4.75801 4.77857 4.79117 4.79998 4.82066 4.83955 4.85436 4.96907 4.97594 5.08701 5.12135 5.19848 5.28002 5.28511 5.51868 5.52910 5.58768 5.59993 5.61742 5.64395 5.71015 5.76349 5.76651 6.17120 6.18073 6.19237 6.28157 6.32951 6.75137 6.90695 6.91192 6.94070 6.94198 7.02143 7.02157 7.03788 7.04357 7.04806 7.04909 7.06130 7.06145 7.06246 7.10011 7.16102 7.16869 7.22784 7.24737 7.24834 7.28858 7.29493 7.31563 7.31733 7.32088 7.32284 7.37583 7.37593 7.39655 7.41221 7.41783 7.44453 7.46021 7.47241 7.47308 7.56311 7.60840 7.64956 7.65867 7.66001 7.69682 7.70443 7.72438 7.76523 7.77291 7.84738 7.85442 7.92782 8.00965 8.01169 8.05318 8.06478 8.09706 8.11364 8.15345 8.22236 8.23451 8.23545 8.23640 8.23822 8.25409 8.25427 8.28267 8.28286 8.38488 8.39422 8.41898 8.47433 8.53789 8.55418 8.58995 9.11051 9.13761 9.33805 9.35666 9.45848 9.47634 9.58154 9.59212 10.17817 10.24265 10.27918 10.41064 10.47158 10.56970 10.95239 11.06723 11.09575 11.51884 24.54647 24.70594 24.93323 24.97603 25.10133 25.10212 25.43843 25.45967 25.56829 25.58331 25.78955 25.79900 36.02688 36.19266 4-A. 0.4876 0.873 0.0 -0.0 0.0 1.0 0.873 -0.4876 0.0 -0.6049 -0.4329 1.0378 -81.166 -58.094 139.26 -28.962 -20.729 49.691 -27.074 -19.378 46.452 1 C 13 -0.3375 0.9413 -0.0 0.9413 0.3375 0.0 -0.0 0.0 1.0 -0.1474 -0.0227 0.1701 -19.782 -3.042 22.825 -7.059 -1.086 8.144 -6.599 -1.015 7.613 2 C 13 -0.0 0.0 1.0 0.3807 0.9247 0.0 0.9247 -0.3807 0.0 -0.0909 -0.0076 0.0985 -12.196 -1.021 13.217 -4.352 -0.364 4.716 -4.068 -0.341 4.409 3 C 13 0.0 -0.0 1.0 -0.3807 0.9247 0.0 0.9247 0.3807 -0.0 -0.0909 -0.0076 0.0985 -12.196 -1.021 13.217 -4.352 -0.364 4.716 -4.068 -0.341 4.409 4 C 13 0.3375 0.9413 -0.0 0.9413 -0.3375 -0.0 0.0 0.0 1.0 -0.1474 -0.0227 0.1701 -19.782 -3.042 22.824 -7.059 -1.085 8.144 -6.599 -1.015 7.613 5 C 13 -0.4876 0.873 0.0 1.0E-4 -0.0 1.0 0.873 0.4876 -0.0 -0.6049 -0.4329 1.0378 -81.166 -58.093 139.259 -28.962 -20.729 49.691 -27.074 -19.378 46.452 6 C 13 0.9646 -0.2639 3.0E-4 -3.0E-4 1.0E-4 1.0 0.2639 0.9646 -0.0 -0.0413 -0.0364 0.0778 -5.548 -4.887 10.435 -1.98 -1.744 3.723 -1.85 -1.63 3.481 7 C 13 -0.5918 0.8061 1.0E-4 0.8061 0.5918 -1.0E-4 1.0E-4 0.0 1.0 -0.1508 -0.0445 0.1953 -20.239 -5.971 26.211 -7.222 -2.131 9.353 -6.751 -1.992 8.743 8 C 13 1.0E-4 0.0 1.0 -0.2981 0.9545 0.0 0.9545 0.2981 -1.0E-4 -0.0862 0.0297 0.0565 -11.564 3.986 7.578 -4.126 1.422 2.704 -3.857 1.33 2.528 9 C 13 -1.0E-4 0.0 1.0 0.2981 0.9545 0.0 0.9545 -0.2981 1.0E-4 -0.0862 0.0297 0.0565 -11.564 3.986 7.578 -4.126 1.422 2.704 -3.857 1.33 2.528 10 C 13 0.5918 0.8061 0.0 0.8061 -0.5918 1.0E-4 -1.0E-4 -0.0 1.0 -0.1508 -0.0445 0.1953 -20.239 -5.971 26.21 -7.222 -2.131 9.353 -6.751 -1.992 8.743 11 C 13 0.9646 0.2638 -2.0E-4 2.0E-4 1.0E-4 1.0 -0.2638 0.9646 -0.0 -0.0413 -0.0364 0.0778 -5.548 -4.887 10.435 -1.98 -1.744 3.723 -1.851 -1.63 3.481 12 C 13 0.9273 -0.3743 1.0E-4 -1.0E-4 0.0 1.0 0.3743 0.9273 -0.0 -0.0181 -0.0157 0.0338 -9.665 -8.368 18.033 -3.449 -2.986 6.435 -3.224 -2.791 6.015 13 H 1 0.9273 0.3744 -1.0E-4 0.0 0.0 1.0 -0.3744 0.9273 -0.0 -0.0181 -0.0157 0.0338 -9.664 -8.368 18.033 -3.449 -2.986 6.435 -3.224 -2.791 6.015 14 H 1 0.0 0.0 1.0 0.8389 0.5442 -0.0 -0.5442 0.8389 0.0 -0.0153 -0.0091 0.0244 -8.161 -4.845 13.006 -2.912 -1.729 4.641 -2.722 -1.616 4.338 15 H 1 0.995 -0.1003 -1.0E-4 1.0E-4 -0.0 1.0 0.1003 0.995 -0.0 -0.0147 -0.0087 0.0235 -7.847 -4.666 12.513 -2.8 -1.665 4.465 -2.617 -1.557 4.174 16 H 1 0.995 0.1003 1.0E-4 -1.0E-4 0.0 1.0 -0.1003 0.995 -0.0 -0.0147 -0.0087 0.0235 -7.847 -4.666 12.513 -2.8 -1.665 4.465 -2.617 -1.557 4.174 17 H 1 -0.0 0.0 1.0 0.8389 -0.5442 0.0 0.5442 0.8389 0.0 -0.0153 -0.0091 0.0244 -8.161 -4.845 13.006 -2.912 -1.729 4.641 -2.722 -1.616 4.338 18 H 1 0.0 1.0 0.0 1.0 -0.0 -0.0 0.0 -0.0 1.0 -0.2161 -0.1572 0.3733 -8.333 -6.064 14.397 -2.973 -2.164 5.137 -2.78 -2.023 4.802 19 N 14 -0.0000 -0.8274 -0.0003 0.8274 -26.5663 -62.4974 -78.3058 0.0000 0.0001 0.0001 29.2236 -6.7076 -22.5160 0.0000 0.0001 0.0001 0.0001 -0.4080 0.0005 -0.0001 -32.8973 -0.0028 0.0000 -0.2271 -0.0016 0.0001 -2055.1710 -602.1707 -83.4446 0.0004 0.0012 0.0001 -0.0007 0.0001 -0.0000 -426.7133 -495.3960 -134.9397 0.0027 0.0003 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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-BELVIS26 ZGHIDA 2020-01-28T00:00:00.000 0 phenazine-H2+.b3.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-570.1080636 S2=3.77226 S2-1=0. S2A=3.750222 RMSD=5.280e-09 Dipole=-0.1649682,0.2806289,-0.0013575 Quadrupole=14.8659219,1.8738932,-16.7398151,11.6709753,0.0768223,-0.0075824 PG=C01 [X(C12H6N2)] 0 1.5426236042 1.6892436198 -0.0030786291 0 0.9543158762 0.4455292353 -0.0018957153 0 -0.4730493412 0.4156985438 -0.006565115 0 -2.4439135275 -0.7429026839 -0.010274364 0 -3.1641759053 -1.9755838659 -0.0096168772 0 -4.5370040254 -1.8847503867 -0.0145258982 0 -5.2967943958 -0.7246154291 -0.0199996219 0 -4.6036753384 0.4903204725 -0.0206715462 0 -3.1804965691 0.5042367474 -0.0158566741 0 -1.2045110395 1.6658470983 -0.0121313282 0 -0.5001920577 2.9026101446 -0.0129383065 0 0.8984688955 2.9173553238 -0.0083171116 0 1.509675876 -0.4877053926 0.002266139 0 -2.6188524603 -2.9147187141 -0.0054823152 0 -6.3821293703 -0.7497337435 -0.0235879802 0 -5.12575986 1.4422702564 -0.0248107467 0 -1.0780484179 3.821773679 -0.0171790754 0 1.4482646865 3.8534750289 -0.0088496725 0 -1.1016329408 -0.7706357488 -0.0056656663 0 -2.5471686894 1.6883592148 -0.0166434954