Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2+.a1.q2.m3 EM64L-G16RevB.01 28-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 44 46 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 2 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.a1.q2.m3.gjf-172737/Gau-20178.inp" -scrdir="/temporal/zghida/phenazine-H2+.a1.q2.m3.gjf-172737/" chk=phenazine-H2+.a1.q2.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2+.a1.q2.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 10 19 5 9 19 6 13 7 14 8 15 9 16 20 11 20 12 17 18 1.3646 1.4258 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 10 19 19 9 19 19 6 13 13 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 120.4489 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 2 2 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 13 13 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 11 18 10 19 11 20 11 20 4 4 6 13 6 13 8 20 8 20 3 3 7 14 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.1018 0.078 179.9999 0.065 -179.9865 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 739.7884123250 20 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01677 0.01681 0.01689 0.01690 0.01696 0.01699 0.01704 0.01965 0.01976 0.02008 0.02078 0.02119 0.02144 0.02178 0.02224 0.02343 0.02357 0.08819 0.12948 0.16000 0.16001 0.16010 0.16062 0.16233 0.17769 0.22006 0.22702 0.23106 0.24475 0.24971 0.25004 0.26255 0.30215 0.33628 0.33632 0.33657 0.33683 0.33733 0.33931 0.34690 0.38393 0.38671 0.39135 0.40375 0.41397 0.41809 0.42802 0.43866 0.45844 0.49337 0.50021 0.51255 0.59160 0.66438 -6.89534037e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.38557 2.60922 2.59335 2.96033 2.48918 2.71318 2.77576 2.48348 2.64726 2.05405 2.65054 2.05247 2.65981 2.05283 2.68953 2.05351 2.49503 2.71141 2.46547 2.65377 2.05456 2.05331 2.34989 2.16804 1.88916 2.34156 2.05247 2.06912 2.12758 2.08648 2.09898 2.06045 2.12376 2.10901 2.08150 2.09267 2.11495 2.09214 2.07609 2.09398 2.11537 2.07384 2.08032 2.04794 2.15493 2.13170 2.00312 2.14837 2.12342 2.05263 2.10713 1.90416 2.22619 2.15284 2.16144 2.21493 -0.00005 -0.00034 -3.14137 0.00036 3.14158 -0.00031 3.14134 3.14159 0.00005 -3.14130 -0.00010 -0.00006 3.14157 -3.14153 0.00010 0.00009 -3.14152 3.14156 -0.00005 3.14157 0.00011 0.00000 -3.14159 3.14155 -0.00004 0.00004 -3.14159 -3.14155 0.00000 -0.00001 -3.14159 -3.14157 0.00004 -0.00005 3.14156 3.14152 -0.00005 0.00001 3.14158 -0.00005 3.14157 3.14148 -0.00009 -0.00001 -3.14154 0.00034 3.14140 -3.14128 -0.00022 -0.00010 0.00001 0.00001 -0.00017 0.00003 0.00009 -0.00010 -0.00000 0.00010 -0.00002 -0.00003 -0.00001 0.00005 -0.00001 0.00008 -0.00002 -0.00001 0.00008 0.00000 -0.00010 -0.00001 -0.00002 0.00015 -0.00008 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00003 -0.00001 0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00002 -0.00010 0.00002 0.00008 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -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 -0.00001 0.00001 -0.00001 0.00001 -0.00069 0.00002 -0.00001 -0.00022 0.00031 0.00018 -0.00046 0.00008 0.00016 -0.00005 0.00013 -0.00007 0.00004 -0.00008 0.00037 -0.00005 0.00006 0.00005 -0.00005 -0.00036 -0.00006 -0.00007 0.00006 -0.00024 0.00037 -0.00029 -0.00008 0.00005 -0.00003 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00007 -0.00006 0.00013 -0.00001 0.00011 -0.00010 0.00005 0.00011 -0.00016 -0.00034 0.00004 0.00031 0.00000 0.00019 -0.00020 0.00015 -0.00033 0.00018 -0.00001 -0.00002 0.00002 0.00025 -0.00017 -0.00025 0.00002 0.00022 0.00020 -0.00000 -0.00002 -0.00022 0.00008 0.00006 0.00001 -0.00006 -0.00011 -0.00007 -0.00004 0.00005 0.00008 0.00001 -0.00010 -0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00003 -0.00000 0.00006 0.00002 -0.00003 0.00000 0.00003 -0.00000 0.00006 0.00002 0.00001 -0.00002 -0.00024 0.00016 -0.00021 0.00020 0.00052 0.00009 0.00012 -0.00030 -0.00019 0.00009 -0.00009 -0.00010 0.00007 0.00000 -0.00022 0.00004 0.00002 0.00005 -0.00007 0.00001 -0.00013 0.00018 0.00000 -0.00001 0.00004 0.00004 0.00053 -0.00035 -0.00013 -0.00002 0.00015 -0.00003 -0.00018 0.00022 -0.00009 0.00002 0.00007 0.00006 -0.00017 0.00012 0.00005 0.00007 -0.00012 -0.00008 0.00016 -0.00008 0.00010 -0.00010 0.00001 0.00037 0.00004 -0.00040 0.00003 -0.00025 0.00022 -0.00044 0.00017 0.00028 -0.00024 -0.00006 0.00003 0.00016 -0.00007 -0.00018 0.00001 0.00015 0.00009 0.00000 -0.00005 -0.00015 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00000 -0.00004 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00000 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00008 0.00007 0.00002 -0.00004 -0.00016 0.00006 -0.00015 0.00007 -0.00018 0.00011 0.00010 -0.00052 0.00012 0.00027 -0.00055 -0.00002 0.00022 -0.00004 -0.00009 -0.00003 0.00006 -0.00002 0.00030 -0.00004 -0.00008 0.00024 -0.00004 -0.00037 -0.00002 -0.00003 0.00059 -0.00059 0.00024 -0.00031 0.00007 0.00002 -0.00021 0.00019 -0.00009 0.00003 0.00006 0.00004 -0.00012 0.00009 -0.00002 0.00001 0.00000 -0.00009 0.00027 -0.00018 0.00014 0.00000 -0.00015 0.00002 0.00007 -0.00010 0.00003 -0.00006 0.00003 -0.00030 -0.00016 0.00046 -0.00025 -0.00009 0.00005 0.00041 -0.00025 -0.00043 0.00003 0.00037 0.00029 0.00000 -0.00008 -0.00037 0.00012 0.00004 0.00002 -0.00007 -0.00009 -0.00006 -0.00007 0.00005 0.00004 0.00001 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00005 0.00006 0.00006 -0.00001 -0.00001 0.00005 0.00001 0.00014 0.00009 0.00003 -0.00005 -0.00040 0.00022 -0.00035 0.00027 2.38539 2.60933 2.59346 2.95982 2.48929 2.71345 2.77521 2.48347 2.64748 2.05401 2.65045 2.05245 2.65988 2.05280 2.68983 2.05347 2.49496 2.71165 2.46543 2.65340 2.05455 2.05329 2.35049 2.16744 1.88940 2.34125 2.05253 2.06914 2.12737 2.08667 2.09889 2.06048 2.12381 2.10905 2.08138 2.09276 2.11493 2.09215 2.07610 2.09389 2.11563 2.07366 2.08047 2.04794 2.15478 2.13172 2.00319 2.14827 2.12345 2.05257 2.10716 1.90387 2.22603 2.15329 2.16119 2.21485 -0.00000 0.00007 3.14157 -0.00007 -3.14157 0.00006 -3.14155 3.14159 -0.00003 3.14152 0.00002 -0.00002 3.14159 3.14158 0.00001 0.00002 3.14159 -3.14158 -0.00002 3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00001 -0.00001 -3.14158 3.14158 0.00002 0.00000 3.14157 -0.00000 3.14157 -3.14157 0.00000 0.00002 3.14159 -0.00006 -3.14156 3.14155 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000038 0.000813 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.343354e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 10 19 5 9 19 6 13 7 14 8 15 9 16 20 11 20 12 17 18 1.2624 1.3807 1.3723 1.5665 1.3172 1.4358 1.4689 1.3142 1.4009 1.087 1.4026 1.0861 1.4075 1.0863 1.4232 1.0867 1.3203 1.4348 1.3047 1.4043 1.0872 1.0866 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 10 19 19 9 19 19 6 13 13 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 134.639 124.2194 108.2407 134.1616 117.5977 118.5521 121.9015 119.5464 120.2626 118.055 121.6824 120.8376 119.2612 119.9012 121.1778 119.8709 118.9513 119.9761 121.2017 118.8222 119.1937 117.3381 123.4682 122.1372 114.7702 123.0925 121.6632 117.607 120.7298 109.1004 127.5512 123.3484 123.8414 126.9062 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 2 2 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 13 13 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 11 18 10 19 11 20 11 20 4 4 6 13 6 13 8 20 8 20 3 3 7 14 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 -0.0031 -0.0195 180.0128 0.0209 -180.0004 -0.0175 -180.0143 179.9997 0.003 180.0168 -0.006 -0.0037 179.9984 180.0035 0.0056 0.0051 180.0039 -180.0019 -0.0031 179.9989 0.0062 0.0 -179.9998 179.9978 -0.002 0.0024 -179.9996 -179.9978 0.0002 -0.0008 180.0003 -179.9989 0.0022 -0.0029 -180.0016 179.996 -0.0027 0.0005 179.9992 -0.0031 179.9984 -180.0066 -0.0051 -0.0004 180.0029 0.0195 -180.0111 180.018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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6.591 -6.266 0.105 6.161 9 C 13 -0.0 -1.0E-4 1.0 0.9731 0.2304 0.0 -0.2304 0.9731 1.0E-4 -0.1653 -0.0358 0.201 -22.18 -4.799 26.978 -7.914 -1.712 9.627 -7.398 -1.601 8.999 10 C 13 0.0117 0.9999 -2.0E-4 0.9999 -0.0117 2.0E-4 -2.0E-4 2.0E-4 1.0 -0.1221 -0.0253 0.1474 -16.39 -3.391 19.781 -5.848 -1.21 7.058 -5.467 -1.131 6.598 11 C 13 7.0E-4 0.0024 1.0 0.3578 0.9338 -0.0025 0.9338 -0.3578 2.0E-4 -0.0114 -0.0091 0.0206 -1.532 -1.226 2.758 -0.547 -0.437 0.984 -0.511 -0.409 0.92 12 C 13 0.996 -0.0896 1.0E-4 -1.0E-4 1.0E-4 1.0 0.0896 0.996 -1.0E-4 -0.0194 -0.0089 0.0284 -10.373 -4.77 15.142 -3.701 -1.702 5.403 -3.46 -1.591 5.051 13 H 1 0.0042 1.0 -3.0E-4 -0.0 3.0E-4 1.0 1.0 -0.0042 0.0 -0.006 -0.0055 0.0115 -3.198 -2.934 6.132 -1.141 -1.047 2.188 -1.067 -0.979 2.045 14 H 1 0.1919 0.9814 1.0E-4 -0.0 -1.0E-4 1.0 0.9814 -0.1919 0.0 -0.0083 -0.0054 0.0137 -4.439 -2.885 7.324 -1.584 -1.03 2.613 -1.481 -0.962 2.443 15 H 1 0.9993 -0.037 1.0E-4 -1.0E-4 0.0 1.0 0.037 0.9993 -0.0 -0.0168 -0.0093 0.0261 -8.951 -4.975 13.926 -3.194 -1.775 4.969 -2.986 -1.659 4.645 16 H 1 4.0E-4 1.0E-4 1.0 0.9961 -0.0886 -3.0E-4 0.0886 0.9961 -1.0E-4 -0.0109 -0.0074 0.0183 -5.824 -3.951 9.775 -2.078 -1.41 3.488 -1.943 -1.318 3.261 17 H 1 -1.0E-4 0.0 1.0 -0.5498 0.8353 -1.0E-4 0.8353 0.5498 0.0 -0.0073 -0.0028 0.0101 -3.913 -1.472 5.384 -1.396 -0.525 1.921 -1.305 -0.491 1.796 18 H 1 0.9765 -0.2154 0.0 -0.0 -1.0E-4 1.0 0.2154 0.9765 1.0E-4 -0.3958 -0.0012 0.397 -15.264 -0.048 15.311 -5.447 -0.017 5.464 -5.091 -0.016 5.107 19 N 14 -1.0276 1.9082 -0.0002 2.1672 24.5699 -50.6225 -74.3157 4.5732 -0.0003 -0.0002 58.0260 -17.1664 -40.8596 4.5732 -0.0003 -0.0002 -5.1283 17.5425 -0.0001 -16.9870 26.0848 -0.0038 -1.1353 0.1523 -0.0012 0.0016 -1135.7949 -510.6521 -70.9228 98.9015 0.0029 30.8451 -0.0030 -0.0002 -0.0007 -354.4828 -481.8699 -118.1709 0.0002 -0.0034 1.3020 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 3-A -569.5160838 2.064581 0. 2.001943 9.041E-9 8.232E-5 23.579549,6.798262,-30.377811,26.878783,0.1007775,-0.0056389 C01 [X(C12H6N2)] -0.7469459 0.4112032 -0.0032994 -0.000218387 -0.000097404 0.000012062 0.000149195 0.000015851 0.000020924 -0.000131950 0.000212690 -0.000030558 0.000006672 0.000241135 -0.000010991 0.000073003 -0.000138945 0.000005592 -0.000141210 0.000057431 -0.000000459 0.000005448 -0.000093528 -0.000002286 -0.000104944 0.000070540 0.000002339 0.000094025 -0.000101894 0.000004376 0.000092245 -0.000235515 0.000011100 0.000121465 0.000048899 0.000009740 -0.000025523 0.000128053 -0.000046919 -0.000004274 0.000015915 -0.000000683 0.000025832 -0.000002061 0.000000178 0.000011238 0.000010983 0.000001022 0.000031259 -0.000000678 -0.000001995 -0.000009795 -0.000016277 0.000004148 0.000013925 -0.000029878 0.000014789 0.000011989 -0.000088683 0.000006760 -0.000000214 0.000003365 0.000000862 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:1.4493,1.7052,-.0045;.9372,.5514,-.0035;-.4131,.3063,-.0067;-2.4615,-.7865,-.0103;-3.2209,-2.005,-.0099;-4.6212,-1.9641,-.0143;-5.3047,-.7393,-.0192;-4.6083,.4838,-.02;-3.1851,.4917,-.0156;-1.1612,1.6827,-.0123;-.4583,2.9335,-.013;.9449,2.9905,-.0087;-2.6773,-2.9462,-.006;-5.1795,-2.8958,-.0138;-6.3909,-.726,-.0226;-5.1374,1.4329,-.0238;-1.0513,3.8447,-.0171;1.5048,3.9217,-.0094;-1.1473,-.7873,-.0064;-2.4631,1.5972,-.0161; Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2+.a1.q2.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:1.4493,1.7052,-.0045;.9372,.5514,-.0035;-.4131,.3063,-.0067;-2.4615,-.7865,-.0103;-3.2209,-2.005,-.0098;-4.6212,-1.9641,-.0143;-5.3047,-.7393,-.0192;-4.6083,.4838,-.02;-3.1851,.4917,-.0156;-1.1612,1.6827,-.0123;-.4583,2.9335,-.013;.9449,2.9905,-.0087;-2.6773,-2.9462,-.006;-5.1795,-2.8958,-.0138;-6.3909,-.726,-.0226;-5.1374,1.4329,-.0238;-1.0513,3.8447,-.0171;1.5048,3.9217,-.0094;-1.1473,-.7873,-.0064;-2.4631,1.5972,-.0161; phenazine-H2+.a1.q2.m3 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 3 10 19 5 9 19 6 13 7 14 8 15 9 16 20 11 20 12 17 18 1.2624 1.3807 1.3723 1.5665 1.3172 1.4358 1.4689 1.3142 1.4009 1.087 1.4026 1.0861 1.4075 1.0863 1.4232 1.0867 1.3203 1.4348 1.3047 1.4043 1.0872 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 10 19 19 9 19 19 6 13 13 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 134.639 124.2194 108.2407 134.1616 117.5977 118.5521 121.9015 119.5464 120.2626 118.055 121.6824 120.8376 119.2612 119.9012 121.1778 119.8709 118.9513 119.9761 121.2017 118.8222 119.1937 117.3381 123.4682 122.1372 114.7702 123.0925 121.6632 117.607 120.7298 109.1004 127.5512 123.3484 123.8414 126.9062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 2 2 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 13 13 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 11 18 10 19 11 20 11 20 4 4 6 13 6 13 8 20 8 20 3 3 7 14 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.0031 -0.0195 -179.9872 0.0209 179.9996 -0.0175 179.9857 179.9997 0.003 -179.9832 -0.006 -0.0037 179.9984 -179.9965 0.0056 0.0051 -179.9961 179.9981 -0.0031 179.9989 0.0062 0.0 -179.9998 179.9978 -0.002 0.0024 -179.9996 -179.9978 0.0002 -0.0008 -179.9997 -179.9989 0.0022 -0.0029 179.9984 179.996 -0.0027 0.0005 179.9992 -0.0031 179.9984 179.9934 -0.0051 -0.0004 -179.9971 0.0195 179.9889 -179.982 -0.0126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00740 0.01107 0.01206 0.01239 0.01386 0.01704 0.01728 0.02012 0.02121 0.02271 0.02364 0.02436 0.02542 0.02596 0.02628 0.02788 0.03606 0.05806 0.09389 0.10444 0.10877 0.11369 0.11436 0.12365 0.12557 0.13862 0.14956 0.16954 0.17632 0.18029 0.18394 0.18999 0.19734 0.26214 0.27604 0.29132 0.33620 0.34333 0.36171 0.36250 0.36371 0.36407 0.36475 0.36492 0.36928 0.38193 0.41564 0.45726 0.46152 0.50031 0.51557 0.56645 0.63308 0.69911 Angle between quadratic step and forces= 36.41 degrees. 1 2 0.00031815 0.00000029 0.00000024 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.38557 2.60922 2.59335 2.96033 2.48918 2.71318 2.77576 2.48348 2.64726 2.05405 2.65054 2.05247 2.65981 2.05283 2.68953 2.05351 2.49503 2.71141 2.46547 2.65377 2.05456 2.05331 2.34989 2.16804 1.88916 2.34156 2.05247 2.06912 2.12758 2.08648 2.09898 2.06045 2.12376 2.10901 2.08150 2.09267 2.11495 2.09214 2.07609 2.09398 2.11537 2.07384 2.08032 2.04794 2.15493 2.13170 2.00312 2.14837 2.12342 2.05263 2.10713 1.90416 2.22619 2.15284 2.16144 2.21493 -0.00005 -0.00034 -3.14137 0.00036 3.14158 -0.00031 3.14134 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-0.00014 0.00044 -0.00162 0.00034 0.00034 -0.00034 -0.00003 0.00024 -0.00005 -0.00010 -0.00003 0.00007 -0.00003 0.00028 -0.00005 -0.00006 0.00041 0.00022 -0.00020 -0.00002 -0.00006 0.00188 -0.00176 0.00061 -0.00078 0.00017 -0.00002 -0.00019 0.00021 -0.00012 0.00001 0.00011 0.00007 -0.00025 0.00018 0.00002 0.00008 -0.00010 -0.00011 0.00032 -0.00022 0.00015 -0.00013 -0.00002 0.00033 0.00035 -0.00068 -0.00010 -0.00016 0.00026 -0.00096 0.00023 0.00073 -0.00036 -0.00025 0.00005 0.00034 -0.00022 -0.00036 0.00001 0.00031 0.00025 0.00000 -0.00005 -0.00029 0.00010 0.00006 0.00003 -0.00006 -0.00010 -0.00009 -0.00007 0.00003 0.00006 0.00002 -0.00011 -0.00000 -0.00000 0.00004 0.00003 -0.00004 -0.00001 -0.00004 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 0.00005 0.00003 0.00007 0.00005 -0.00001 0.00001 0.00005 0.00003 0.00011 0.00009 0.00001 -0.00005 -0.00034 0.00019 -0.00031 0.00022 2.38534 2.60908 2.59379 2.95871 2.48951 2.71353 2.77542 2.48345 2.64749 2.05400 2.65044 2.05244 2.65988 2.05280 2.68980 2.05346 2.49497 2.71182 2.46570 2.65357 2.05454 2.05325 2.35177 2.16628 1.88977 2.34078 2.05264 2.06911 2.12739 2.08669 2.09885 2.06046 2.12387 2.10909 2.08125 2.09285 2.11497 2.09222 2.07599 2.09387 2.11569 2.07362 2.08047 2.04781 2.15490 2.13203 2.00347 2.14769 2.12332 2.05247 2.10739 1.90320 2.22642 2.15356 2.16108 2.21469 0.00000 0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000038 0.002043 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.171112e-07 6-31G(d,p) (6D, 7F) 240 A 240 A 240 434 240 46 44 749.8183160497 20 20 20 1.00e+00 60 F 0.000000 1.262389 0.000000 2.329263 1.372343 0.000000 4.637151 3.652541 2.321693 0.000000 5.964635 4.881096 3.636777 1.435754 0.000000 7.093315 6.101107 4.781535 2.459891 1.400867 0.000000 7.182821 6.373983 5.002159 2.843646 2.438060 1.402605 0.000000 6.179508 5.545899 4.198956 2.494507 2.849363 2.447948 1.407513 0.000000 4.790620 4.122704 2.778182 1.468868 2.496983 2.844930 2.451219 1.423237 0.000000 2.610634 2.383948 1.566541 2.790628 4.223879 5.026960 4.799442 3.649583 2.348243 0.000000 2.268813 2.760763 2.627561 4.225093 5.658693 6.427779 6.080926 4.819074 3.660266 1.434818 0.000000 1.380739 2.439160 3.008163 5.086205 6.504547 7.451818 7.278008 6.092720 4.827051 2.479150 1.404315 0.000000 6.218109 5.029692 3.963038 2.170444 1.086957 2.177925 3.431308 3.936228 3.475260 4.870838 6.284510 6.954505 0.000000 8.069092 7.021173 5.742129 3.440415 2.151625 1.086121 2.160047 3.427485 3.931005 6.091666 7.501331 8.494487 2.502735 0.000000 8.208558 7.438650 6.066348 3.929949 3.418338 2.159880 1.086310 2.154399 3.429355 5.757733 6.970520 8.223543 4.326777 2.485076 0.000000 6.592391 6.138291 4.856848 3.476623 3.936034 3.436039 2.178686 1.086671 2.167408 3.984063 4.913896 6.278605 5.022892 4.328874 2.496400 0.000000 3.290999 3.847129 3.595508 4.841182 6.239087 6.818089 6.253382 4.893625 3.974330 2.164848 1.087229 2.171298 6.982884 7.904151 7.028691 4.744792 0.000000 2.217161 3.417783 4.092600 6.156225 7.580135 8.495349 8.251988 7.013508 5.810321 3.481545 2.197810 1.086567 8.041053 9.547667 9.162103 7.093234 2.557335 0.000000 3.599306 2.477324 1.317215 1.314203 2.404744 3.667835 4.157734 3.687049 2.405944 2.470011 3.784052 4.318466 2.646105 4.550213 5.244044 4.566291 4.633023 5.404481 0.000000 3.913897 3.557487 2.422574 2.383711 3.681015 4.164144 3.678872 2.416901 1.320315 1.304673 2.409364 3.681809 4.548444 5.250255 4.563439 2.679398 2.654153 4.598683 2.723441 0.000000 C12H6N2(2+,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:3.5082,-.7824,-.0001;2.4519,-1.4737,-.0002;1.1847,-.9468,.0001;-1.1289,-.7532,.0001;-2.428,-1.3646,0;-3.582,-.5704,0;-3.4915,.8293,0;-2.2428,1.4788,0;-1.043,.7131,0;1.3032,.6153,0;2.5724,1.2845,0;3.7819,.571,.0002;-2.4821,-2.4502,.0001;-4.5565,-1.0499,-.0001;-4.3966,1.43,-.0001;-2.1722,2.5632,0;2.5687,2.3717,-.0001;4.7576,1.0493,0;-.0254,-1.467,.0001;.1633,1.2499,0; 2.2919652 0.4818149 0.3981220 1 -569.516083844 2.0646 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=844965984. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.79D-14 1.59D-09 XBig12= 4.00D+03 4.69D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.79D-14 1.59D-09 XBig12= 9.04D+02 5.73D+00. 60 vectors produced by pass 2 Test12= 2.79D-14 1.59D-09 XBig12= 3.63D+01 1.80D+00. 60 vectors produced by pass 3 Test12= 2.79D-14 1.59D-09 XBig12= 6.75D-01 2.34D-01. 60 vectors produced by pass 4 Test12= 2.79D-14 1.59D-09 XBig12= 3.61D-03 7.49D-03. 60 vectors produced by pass 5 Test12= 2.79D-14 1.59D-09 XBig12= 1.45D-05 4.23D-04. 59 vectors produced by pass 6 Test12= 2.79D-14 1.59D-09 XBig12= 5.75D-08 2.85D-05. 34 vectors produced by pass 7 Test12= 2.79D-14 1.59D-09 XBig12= 1.97D-10 1.26D-06. 3 vectors produced by pass 8 Test12= 2.79D-14 1.59D-09 XBig12= 8.26D-13 7.26D-08. 2 vectors produced by pass 9 Test12= 2.79D-14 1.59D-09 XBig12= 3.20D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-13 Solved reduced A of dimension 458 with 63 vectors. Isotropic polarizability for W= 0.000000 171.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.472 0.565 137.300 0.000 0.001 41.931 896.272 -32.108 349.547 -0.004 0.004 67.103 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 0.08685 -0.07832 -0.02154 -0.02302 0.05289 -0.00621 -0.00108 0.04928 -0.03076 -0.03482 0.02827 -0.01744 -0.00296 0.00003 -0.00078 -0.00299 -0.00240 0.00889 0.08470 0.14407 48.82059 -44.02091 -12.10677 -12.93783 29.72882 -3.48986 -0.60639 27.70249 -17.28834 -19.57379 15.88779 -9.80410 -6.62314 0.06017 -1.74113 -6.68561 -5.37332 19.86233 13.68355 23.27511 17.42040 -15.70775 -4.32000 -4.61654 10.60798 -1.24527 -0.21637 9.88494 -6.16891 -6.98442 5.66916 -3.49835 -2.36330 0.02147 -0.62128 -2.38559 -1.91733 7.08737 4.88263 8.30514 16.28480 -14.68379 -4.03838 -4.31560 9.91647 -1.16409 -0.20227 9.24056 -5.76677 -6.52912 5.29960 -3.27030 -2.20924 0.02007 -0.58078 -2.23008 -1.79235 6.62536 4.56434 7.76374 1 2 3 4 5 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-0.0012 0.397 -15.264 -0.048 15.311 -5.447 -0.017 5.464 -5.092 -0.016 5.107 19 N 14 -0.9604 -0.0005 0.0003 0.0011 1.7395 4.6229 93.5753 113.6689 189.1216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.5749 113.6687 189.1216 246.3676 270.2096 349.4597 380.0402 415.4166 424.0133 446.1433 477.8875 497.5941 505.4190 524.0344 573.5105 594.5058 615.7786 670.8018 679.4703 695.3816 758.2750 784.4448 800.1238 878.2313 891.4961 956.4189 992.0113 1012.2641 1035.5930 1052.8739 1077.8886 1098.6283 1155.0342 1182.1608 1196.7436 1224.1600 1284.6246 1335.3633 1340.2076 1374.3832 1427.8991 1445.8029 1463.7050 1495.4243 1516.7996 1547.6595 1580.6025 1900.4267 3208.5437 3212.9195 3216.0215 3220.8625 3221.0198 3227.4533 5.8694 4.6315 7.2412 5.4375 5.7050 2.9599 7.7621 3.4002 7.8805 5.4249 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0.000006761 -0.000000240 0.000003451 0.000000863 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:1.4493,1.7052,-.0045;.9372,.5514,-.0035;-.4131,.3063,-.0067;-2.4615,-.7865,-.0103;-3.2209,-2.005,-.0099;-4.6212,-1.9641,-.0143;-5.3047,-.7393,-.0192;-4.6083,.4838,-.02;-3.1851,.4917,-.0156;-1.1612,1.6827,-.0123;-.4583,2.9335,-.013;.9449,2.9905,-.0087;-2.6773,-2.9462,-.006;-5.1795,-2.8958,-.0138;-6.3909,-.726,-.0226;-5.1374,1.4329,-.0238;-1.0513,3.8447,-.0171;1.5048,3.9217,-.0094;-1.1473,-.7873,-.0064;-2.4631,1.5972,-.0161; Gaussian 16 28-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 54 C1[X(C12H6N2)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.4493,1.7052,-.0045;.9372,.5514,-.0035;-.4131,.3063,-.0067;-2.4615,-.7865,-.0103;-3.2209,-2.005,-.0098;-4.6212,-1.9641,-.0143;-5.3047,-.7393,-.0192;-4.6083,.4838,-.02;-3.1851,.4917,-.0156;-1.1612,1.6827,-.0123;-.4583,2.9335,-.013;.9449,2.9905,-.0087;-2.6773,-2.9462,-.006;-5.1795,-2.8958,-.0138;-6.3909,-.726,-.0226;-5.1374,1.4329,-.0238;-1.0513,3.8447,-.0171;1.5048,3.9217,-.0094;-1.1473,-.7873,-.0064;-2.4631,1.5972,-.0161; chk=phenazine-H2+.a1.q2.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2+.a1.q2.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a1.q2.m3.chk" Charge = 2 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 46 44 749.8183160497 20 20 20 1.00e+00 60 F 0.000000 1.262389 0.000000 2.329263 1.372343 0.000000 4.637151 3.652541 2.321693 0.000000 5.964635 4.881096 3.636777 1.435754 0.000000 7.093315 6.101107 4.781535 2.459891 1.400867 0.000000 7.182821 6.373983 5.002159 2.843646 2.438060 1.402605 0.000000 6.179508 5.545899 4.198956 2.494507 2.849363 2.447948 1.407513 0.000000 4.790620 4.122704 2.778182 1.468868 2.496983 2.844930 2.451219 1.423237 0.000000 2.610634 2.383948 1.566541 2.790628 4.223879 5.026960 4.799442 3.649583 2.348243 0.000000 2.268813 2.760763 2.627561 4.225093 5.658693 6.427779 6.080926 4.819074 3.660266 1.434818 0.000000 1.380739 2.439160 3.008163 5.086205 6.504547 7.451818 7.278008 6.092720 4.827051 2.479150 1.404315 0.000000 6.218109 5.029692 3.963038 2.170444 1.086957 2.177925 3.431308 3.936228 3.475260 4.870838 6.284510 6.954505 0.000000 8.069092 7.021173 5.742129 3.440415 2.151625 1.086121 2.160047 3.427485 3.931005 6.091666 7.501331 8.494487 2.502735 0.000000 8.208558 7.438650 6.066348 3.929949 3.418338 2.159880 1.086310 2.154399 3.429355 5.757733 6.970520 8.223543 4.326777 2.485076 0.000000 6.592391 6.138291 4.856848 3.476623 3.936034 3.436039 2.178686 1.086671 2.167408 3.984063 4.913896 6.278605 5.022892 4.328874 2.496400 0.000000 3.290999 3.847129 3.595508 4.841182 6.239087 6.818089 6.253382 4.893625 3.974330 2.164848 1.087229 2.171298 6.982884 7.904151 7.028691 4.744792 0.000000 2.217161 3.417783 4.092600 6.156225 7.580135 8.495349 8.251988 7.013508 5.810321 3.481545 2.197810 1.086567 8.041053 9.547667 9.162103 7.093234 2.557335 0.000000 3.599306 2.477324 1.317215 1.314203 2.404744 3.667835 4.157734 3.687049 2.405944 2.470011 3.784052 4.318466 2.646105 4.550213 5.244044 4.566291 4.633023 5.404481 0.000000 3.913897 3.557487 2.422574 2.383711 3.681015 4.164144 3.678872 2.416901 1.320315 1.304673 2.409364 3.681809 4.548444 5.250255 4.563439 2.679398 2.654153 4.598683 2.723441 0.000000 C12H6N2(2+,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:3.5082,-.7824,-.0001;2.4519,-1.4737,-.0002;1.1847,-.9468,.0001;-1.1289,-.7532,.0001;-2.428,-1.3646,0;-3.582,-.5704,0;-3.4915,.8293,0;-2.2428,1.4788,0;-1.043,.7131,0;1.3032,.6153,0;2.5724,1.2845,0;3.7819,.571,.0002;-2.4821,-2.4502,.0001;-4.5565,-1.0499,-.0001;-4.3966,1.43,-.0001;-2.1722,2.5632,0;2.5687,2.3717,-.0001;4.7576,1.0493,0;-.0254,-1.467,.0001;.1633,1.2499,0; 2.2919652 0.4818149 0.3981220 23 -569.672527992 2.0634 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 0.07677 -0.08077 -0.02376 -0.02523 0.03683 -0.00813 -0.00467 0.03352 -0.03128 -0.03782 0.02014 -0.01847 -0.00219 0.00003 -0.00071 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0.56421 0.57291 0.57508 0.58551 0.59064 0.60190 0.62376 0.62972 0.63871 0.65937 0.66758 0.66848 0.68053 0.68355 0.68615 0.69720 0.69803 0.70113 0.70493 0.72745 0.75140 0.76152 0.77017 0.80667 0.80850 0.81398 0.82391 0.83889 0.84811 0.85870 0.86594 0.88303 0.88393 0.89117 0.90058 0.92375 0.93122 0.95166 0.95720 0.96007 0.96851 0.97286 0.99027 0.99923 0.99999 1.00696 1.01603 1.02284 1.03463 1.03713 1.03816 1.06144 1.06618 1.07411 1.07713 1.08552 1.10431 1.12053 1.12108 1.12857 1.13544 1.14259 1.14340 1.14705 1.17179 1.17438 1.18947 1.19644 1.19721 1.20710 1.21310 1.21911 1.22869 1.23735 1.24092 1.24567 1.24874 1.25728 1.27992 1.28108 1.28501 1.31038 1.32230 1.34680 1.35400 1.35618 1.37995 1.38816 1.40808 1.42733 1.42866 1.43962 1.45998 1.46679 1.48341 1.49381 1.50716 1.51654 1.53838 1.58344 1.59588 1.60595 1.60666 1.62221 1.62591 1.64554 1.65881 1.66230 1.66717 1.67806 1.67998 1.68342 1.70672 1.70824 1.71389 1.72776 1.74432 1.75368 1.76290 1.76403 1.81805 1.83876 1.84459 1.87524 1.89946 1.90468 1.93776 1.95827 1.97097 1.98655 2.00360 2.01431 2.02459 2.03463 2.04096 2.07227 2.07852 2.08875 2.09024 2.10187 2.18440 2.20575 2.22136 2.23791 2.24686 2.25478 2.26043 2.26353 2.27379 2.29929 2.31355 2.32657 2.33250 2.35082 2.35650 2.36149 2.39153 2.41451 2.42691 2.42736 2.43518 2.43812 2.45212 2.47611 2.48128 2.48751 2.49258 2.49642 2.51284 2.51434 2.52509 2.53254 2.55311 2.55734 2.56512 2.57893 2.59428 2.59882 2.62703 2.62713 2.64854 2.65512 2.67069 2.67990 2.68401 2.68526 2.71553 2.71645 2.72762 2.73261 2.75609 2.75761 2.76107 2.77022 2.78486 2.79371 2.80182 2.81486 2.82205 2.82271 2.85460 2.85488 2.87460 2.87837 2.88603 2.90885 2.93532 2.94520 2.94700 2.96383 2.96953 2.98019 2.99900 3.00665 3.01550 3.03186 3.03644 3.05020 3.05441 3.07996 3.09732 3.12643 3.14214 3.15984 3.17093 3.18522 3.20735 3.22751 3.23700 3.24986 3.25056 3.27281 3.29167 3.29885 3.32061 3.34309 3.34334 3.34828 3.36720 3.38813 3.39068 3.40584 3.42988 3.43899 3.44568 3.45064 3.45547 3.48065 3.49100 3.51204 3.51747 3.54143 3.56961 3.61918 3.62341 3.62364 3.63671 3.66469 3.68142 3.69578 3.71455 3.72645 3.73610 3.76036 3.79051 3.79664 3.82803 3.83437 3.84083 3.85790 3.91388 3.92811 3.94042 3.95739 3.97048 3.99003 4.00115 4.00482 4.05621 4.08247 4.08567 4.09563 4.11726 4.15493 4.15898 4.15948 4.18281 4.18642 4.21650 4.23344 4.23736 4.24946 4.25214 4.25650 4.29018 4.30116 4.34180 4.36334 4.38175 4.39296 4.40578 4.42109 4.43236 4.46328 4.51456 4.52353 4.55159 4.61851 4.65175 4.65237 4.66136 4.69821 4.71738 4.75442 4.77784 4.80504 4.83367 4.88463 4.96808 5.04784 5.07676 5.12415 5.14442 5.32538 5.33906 5.39237 5.43841 5.44533 5.52057 5.52489 5.59604 5.65978 5.92790 5.99892 6.04606 6.23230 6.31079 6.57670 6.68868 6.70591 6.72463 6.81702 6.82325 6.83229 6.83349 6.85729 6.86004 6.88127 6.88855 6.89948 6.93160 6.94309 7.01719 7.02117 7.06159 7.09320 7.12367 7.13235 7.13595 7.13773 7.14541 7.15784 7.15936 7.16637 7.18584 7.20412 7.21417 7.22368 7.27370 7.27773 7.30321 7.30349 7.31981 7.38885 7.40089 7.45750 7.47911 7.48747 7.53078 7.55944 7.58244 7.62050 7.65696 7.74261 7.77044 7.80998 7.82676 7.84882 7.88465 7.92363 7.97158 7.97953 8.06352 8.07533 8.08294 8.08496 8.09633 8.10950 8.12540 8.15354 8.18496 8.21022 8.21609 8.27939 8.38851 8.40010 8.42598 8.45649 8.78074 8.94879 9.12394 9.21401 9.34437 9.35807 9.41279 9.49675 9.97354 10.04742 10.06962 10.16503 10.34842 10.43452 10.81317 10.84162 10.94601 11.28553 24.06440 24.57960 24.72376 24.89431 25.06441 25.09096 25.26821 25.30230 25.39189 25.48115 25.61638 26.08198 35.95683 36.13293 3-A. 0.4826 0.8758 3.0E-4 -1.0E-4 -2.0E-4 1.0 0.8758 -0.4826 -1.0E-4 -0.2843 -0.138 0.4224 -38.157 -18.523 56.68 -13.615 -6.609 20.225 -12.728 -6.179 18.906 1 C 13 -0.1506 0.9886 3.0E-4 0.9886 0.1506 -2.0E-4 2.0E-4 -3.0E-4 1.0 -0.1456 0.0194 0.1262 -19.532 2.601 16.93 -6.969 0.928 6.041 -6.515 0.868 5.647 2 C 13 0.0 -0.0 1.0 0.9368 -0.3499 -0.0 0.3499 0.9368 0.0 -0.1141 -0.0489 0.1629 -15.307 -6.556 21.863 -5.462 -2.339 7.801 -5.106 -2.187 7.293 3 C 13 0.0 -0.0 1.0 0.9973 0.0741 -0.0 -0.0741 0.9973 0.0 -0.0987 -0.0185 0.1172 -13.244 -2.484 15.728 -4.726 -0.886 5.612 -4.418 -0.828 5.246 4 C 13 -0.4802 0.8772 -1.0E-4 0.8772 0.4802 0.0 -0.0 0.0 1.0 -0.2169 -0.1542 0.3711 -29.1 -20.698 49.798 -10.384 -7.386 17.769 -9.707 -6.904 16.611 5 C 13 0.3385 0.941 2.0E-4 0.941 -0.3385 0.0 -1.0E-4 -2.0E-4 1.0 -0.0098 -9.0E-4 0.0107 -1.315 -0.115 1.43 -0.469 -0.041 0.51 -0.439 -0.038 0.477 6 C 13 -0.1888 0.982 -0.0 0.982 0.1888 0.0 -0.0 0.0 1.0 -0.0361 -0.0272 0.0633 -4.851 -3.65 8.5 -1.731 -1.302 3.033 -1.618 -1.217 2.835 7 C 13 0.5274 0.8496 -0.0 0.8496 -0.5274 0.0 -0.0 0.0 1.0 -0.2039 -0.1547 0.3586 -27.366 -20.753 48.119 -9.765 -7.405 17.17 -9.128 -6.922 16.051 8 C 13 0.0 2.0E-4 1.0 0.9134 -0.407 0.0 0.407 0.9134 -2.0E-4 -0.1487 3.0E-4 0.1485 -19.96 0.034 19.925 -7.122 0.012 7.11 -6.658 0.011 6.646 9 C 13 -0.0 -1.0E-4 1.0 0.9745 0.2242 0.0 -0.2242 0.9745 1.0E-4 -0.1754 -0.0411 0.2166 -23.542 -5.522 29.064 -8.401 -1.97 10.371 -7.853 -1.842 9.695 10 C 13 0.0085 1.0 -2.0E-4 1.0 -0.0085 3.0E-4 -3.0E-4 2.0E-4 1.0 -0.1322 -0.0257 0.158 -17.746 -3.455 21.201 -6.332 -1.233 7.565 -5.919 -1.152 7.072 11 C 13 0.3406 0.9402 0.0025 -0.0011 -0.0023 1.0 0.9402 -0.3406 2.0E-4 -0.0123 -0.0096 0.0219 -1.651 -1.294 2.945 -0.589 -0.462 1.051 -0.551 -0.432 0.982 12 C 13 0.9964 -0.0844 1.0E-4 -1.0E-4 1.0E-4 1.0 0.0844 0.9964 -1.0E-4 -0.0201 -0.0083 0.0284 -10.725 -4.41 15.135 -3.827 -1.574 5.401 -3.577 -1.471 5.048 13 H 1 -0.0018 1.0 -2.0E-4 -1.0E-4 2.0E-4 1.0 1.0 0.0018 1.0E-4 -0.006 -0.0053 0.0114 -3.214 -2.854 6.068 -1.147 -1.019 2.165 -1.072 -0.952 2.024 14 H 1 0.2034 0.9791 1.0E-4 -0.0 -1.0E-4 1.0 0.9791 -0.2034 0.0 -0.0086 -0.0052 0.0138 -4.613 -2.748 7.361 -1.646 -0.981 2.627 -1.539 -0.917 2.455 15 H 1 0.9991 -0.0431 1.0E-4 -1.0E-4 0.0 1.0 0.0431 0.9991 -0.0 -0.0173 -0.0087 0.026 -9.227 -4.619 13.846 -3.292 -1.648 4.941 -3.078 -1.541 4.619 16 H 1 4.0E-4 1.0E-4 1.0 0.996 -0.0893 -4.0E-4 0.0893 0.996 -1.0E-4 -0.0106 -0.0074 0.018 -5.653 -3.966 9.619 -2.017 -1.415 3.432 -1.886 -1.323 3.209 17 H 1 -1.0E-4 1.0E-4 1.0 -0.5746 0.8185 -2.0E-4 0.8185 0.5746 0.0 -0.0068 -0.0031 0.0099 -3.647 -1.647 5.295 -1.302 -0.588 1.889 -1.217 -0.55 1.766 18 H 1 0.9762 -0.2167 0.0 -0.0 -1.0E-4 1.0 0.2167 0.9762 1.0E-4 -0.4298 -0.0038 0.4336 -16.578 -0.147 16.725 -5.915 -0.052 5.968 -5.53 -0.049 5.579 19 N 14 -1.0562 1.9062 -0.0002 2.1792 24.8264 -50.7959 -74.8796 4.5784 -0.0002 -0.0002 58.4427 -17.1795 -41.2632 4.5784 -0.0002 -0.0002 -5.3130 17.7823 0.0000 -17.3473 26.3463 -0.0034 -1.4668 0.3322 -0.0012 0.0017 -1136.6012 -517.3981 -75.3281 99.9483 0.0052 31.8799 -0.0031 0.0002 -0.0008 -357.4471 -486.8493 -119.8223 0.0008 -0.0035 1.8627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS22 ZGHIDA 2020-01-28T00:00:00.000 0 phenazine-H2+.a1.q2.m3 2 3 Version=EM64L-G16RevB.01 State=3-A HF=-569.672528 S2=2.063365 S2-1=0. S2A=2.001891 RMSD=1.042e-09 Dipole=-0.7559996,0.4044217,-0.0033023 Quadrupole=23.7917788,6.8860981,-30.6778769,27.026011,0.1020366,-0.0060526 PG=C01 [X(C12H6N2)] 0 1.4493047808 1.7052432484 -0.0045159393 0 0.9371995425 0.5513919427 -0.0034524536 0 -0.4130805108 0.3063219202 -0.0066798329 0 -2.461467993 -0.7865422721 -0.0103472857 0 -3.2209186175 -2.0049935346 -0.0098502866 0 -4.6211824082 -1.9641171391 -0.0142530361 0 -5.3047084463 -0.7393442848 -0.0192038569 0 -4.6082631124 0.483789628 -0.0199552516 0 -3.1850550989 0.4917250451 -0.0156287403 0 -1.1612202014 1.6826598268 -0.0122704173 0 -0.4582735772 2.9334869314 -0.0130433233 0 0.9448751926 2.9905339465 -0.0087437062 0 -2.6772811406 -2.946225677 -0.0059538774 0 -5.179495292 -2.8957527286 -0.0138012332 0 -6.3909310146 -0.7259715908 -0.0225697474 0 -5.1374306601 1.4329055598 -0.0237861296 0 -1.0513325824 3.8447121258 -0.0170757182 0 1.5048319057 3.9217030245 -0.0093787715 0 -1.1472708587 -0.7873046376 -0.0063711959 0 -2.4630829075 1.5971610654 -0.0160561969