28-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 43 46 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] 172.1418 3 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;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2.a4.q3.m4.gjf-172709/Gau-23965.inp" -scrdir="/temporal/zghida/phenazine-H2.a4.q3.m4.gjf-172709/" chk=phenazine-H2.a4.q3.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.a4.q3.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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 20 11 20 12 17 18 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 8 20 20 11 20 20 12 17 17 11 18 18 4 10 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 16 7 7 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 9 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 738.1894398313 20 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01679 0.01683 0.01692 0.01692 0.01693 0.01697 0.01704 0.01925 0.01929 0.01992 0.01994 0.02115 0.02116 0.02177 0.02184 0.02320 0.02324 0.15881 0.16000 0.16000 0.16000 0.16002 0.16011 0.16883 0.22088 0.22224 0.23448 0.23665 0.24887 0.25000 0.25024 0.26207 0.33630 0.33653 0.33667 0.33682 0.33682 0.33734 0.35397 0.35745 0.38894 0.39014 0.39816 0.40246 0.41143 0.41677 0.42830 0.44962 0.45751 0.49842 0.50056 0.50740 0.51427 0.60104 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 2.58683 2.76644 2.06912 2.63345 2.87249 2.48681 2.70256 2.87248 2.47280 2.64821 2.05798 2.76641 2.06230 2.58687 2.06912 2.63352 2.48677 2.70253 2.47284 2.64818 2.05797 2.06229 2.02432 2.14921 2.10966 2.26386 1.96781 2.24303 2.07234 2.09869 2.13535 2.04914 2.10464 2.06471 2.11384 2.10704 2.11241 2.06374 2.02435 2.10962 2.14922 2.26377 1.96788 2.07233 2.24297 2.09873 2.04911 2.13535 2.10463 2.06470 2.11385 2.10702 2.06371 2.11245 2.16171 2.16173 -0.00049 3.14090 0.00028 3.14158 -3.14112 0.00019 0.00019 3.14118 0.00033 -3.14066 -3.14073 0.00146 3.14076 -0.00146 -0.00201 3.14074 3.13989 -0.00053 0.00136 -3.14093 -3.14053 0.00036 -3.14132 0.00058 0.00124 -3.14027 -3.14156 0.00013 0.00014 3.14089 -3.14154 -0.00079 -0.00081 -3.14153 0.00006 -3.14074 -0.00028 3.14049 -0.00052 3.14094 3.14045 -0.00128 -0.00059 -3.14157 0.00020 -3.14110 -3.14126 0.00063 -0.00151 0.00001 0.00008 -0.00350 0.01221 0.00395 -0.00157 0.01220 0.00651 -0.00176 0.00081 0.00002 0.00042 -0.00154 0.00007 -0.00347 0.00396 -0.00155 0.00651 -0.00179 0.00082 0.00042 0.00122 -0.00103 -0.00019 0.00105 -0.00204 0.00446 -0.00242 -0.00088 0.00182 -0.00094 -0.00015 0.00017 -0.00002 0.00079 -0.00105 0.00026 0.00122 -0.00019 -0.00103 0.00105 -0.00203 -0.00242 0.00445 -0.00088 -0.00095 0.00182 -0.00014 0.00016 -0.00002 0.00079 0.00026 -0.00105 0.00336 0.00336 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00310 -0.00076 -0.00505 0.01150 -0.00890 -0.00004 0.01149 -0.00952 0.00325 -0.00116 0.00309 -0.00074 0.00002 -0.00076 -0.00504 -0.00890 -0.00004 -0.00953 0.00324 -0.00116 -0.00074 -0.00544 0.00302 0.00242 0.01188 -0.00822 0.01198 -0.00376 0.00099 0.00363 -0.00462 0.00094 0.00002 -0.00096 -0.00015 0.00037 -0.00023 -0.00543 0.00244 0.00299 0.01187 -0.00822 -0.00376 0.01198 0.00098 -0.00462 0.00364 0.00094 0.00003 -0.00097 -0.00014 -0.00021 0.00036 0.00838 0.00838 0.00023 0.00007 -0.00018 -0.00006 -0.00002 0.00010 -0.00018 -0.00015 0.00007 0.00004 0.00003 0.00000 0.00002 0.00005 0.00022 0.00007 0.00028 0.00012 -0.00019 -0.00011 -0.00024 -0.00016 -0.00002 0.00003 -0.00018 -0.00012 -0.00002 0.00004 0.00011 0.00011 0.00005 0.00005 -0.00009 -0.00008 0.00013 0.00005 0.00022 0.00030 -0.00002 -0.00004 0.00000 -0.00002 -0.00014 -0.00017 0.00007 -0.00005 0.00010 -0.00002 -0.00310 0.00044 0.00042 -0.00880 0.03292 0.00878 -0.00404 0.03289 0.01474 -0.00300 0.00254 0.00045 0.00114 -0.00317 0.00041 -0.00873 0.00879 -0.00397 0.01473 -0.00308 0.00254 0.00114 0.00422 -0.00530 0.00109 0.00172 -0.00526 0.01359 -0.00834 -0.00126 0.00370 -0.00243 -0.00142 0.00101 0.00042 0.00200 -0.00561 0.00361 0.00421 0.00112 -0.00532 0.00170 -0.00522 -0.00835 0.01356 -0.00125 -0.00244 0.00370 -0.00141 0.00101 0.00041 0.00198 0.00362 -0.00560 0.01077 0.01079 -0.00005 0.00053 0.00020 0.00028 -0.00037 -0.00029 -0.00015 0.00051 0.00022 -0.00057 -0.00038 -0.00117 0.00065 0.00134 0.00158 0.00052 0.00092 -0.00014 -0.00120 -0.00020 -0.00057 0.00043 -0.00033 -0.00097 -0.00069 -0.00084 0.00041 0.00026 -0.00051 0.00082 -0.00036 0.00097 0.00091 -0.00046 -0.00006 -0.00117 -0.00036 0.00081 -0.00010 0.00013 0.00073 0.00096 0.00070 -0.00011 -0.00012 -0.00020 -0.00035 -0.00043 -0.00303 0.00356 -0.00034 -0.01380 0.04440 -0.00013 -0.00413 0.04437 0.00522 0.00020 0.00138 0.00355 0.00040 -0.00310 -0.00034 -0.01372 -0.00011 -0.00406 0.00521 0.00012 0.00138 0.00040 -0.00115 -0.00232 0.00347 0.01374 -0.01344 0.02557 -0.01212 -0.00036 0.00737 -0.00701 -0.00060 0.00108 -0.00048 0.00181 -0.00521 0.00340 -0.00116 0.00352 -0.00236 0.01371 -0.01341 -0.01213 0.02554 -0.00035 -0.00703 0.00738 -0.00059 0.00109 -0.00050 0.00180 0.00342 -0.00522 0.01914 0.01916 0.00019 0.00061 0.00003 0.00022 -0.00039 -0.00019 -0.00032 0.00037 0.00028 -0.00054 -0.00034 -0.00116 0.00066 0.00139 0.00180 0.00058 0.00119 -0.00003 -0.00138 -0.00032 -0.00081 0.00026 -0.00035 -0.00095 -0.00087 -0.00096 0.00038 0.00029 -0.00040 0.00093 -0.00031 0.00102 0.00081 -0.00055 0.00007 -0.00114 -0.00014 0.00113 -0.00012 0.00009 0.00074 0.00095 0.00056 -0.00028 -0.00004 -0.00024 -0.00025 -0.00045 2.58379 2.76999 2.06878 2.61966 2.91689 2.48668 2.69843 2.91685 2.47802 2.64841 2.05936 2.76996 2.06269 2.58377 2.06878 2.61980 2.48666 2.69847 2.47805 2.64830 2.05935 2.06269 2.02317 2.14689 2.11313 2.27759 1.95436 2.26860 2.06022 2.09833 2.14272 2.04213 2.10404 2.06579 2.11336 2.10885 2.10720 2.06714 2.02319 2.11313 2.14686 2.27748 1.95448 2.06020 2.26851 2.09838 2.04208 2.14273 2.10405 2.06579 2.11335 2.10882 2.06714 2.10722 2.18085 2.18089 -0.00031 3.14151 0.00030 -3.14138 -3.14151 -0.00000 -0.00014 3.14156 0.00061 -3.14120 -3.14107 0.00030 3.14142 -0.00007 -0.00021 3.14132 3.14108 -0.00056 -0.00002 -3.14125 -3.14134 0.00062 3.14151 -0.00037 0.00036 -3.14123 -3.14117 0.00042 -0.00026 -3.14137 3.14133 0.00022 0.00000 3.14110 0.00013 3.14130 -0.00042 -3.14157 -0.00064 3.14103 3.14119 -0.00033 -0.00002 3.14134 0.00016 -3.14134 -3.14151 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.012215 0.002319 0.025624 0.007411 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.154512e-04 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:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 2.432177 1.364663 0.000000 1.100009 2.148801 3.438446 5.856898 7.091047 8.282251 8.492819 7.565830 6.151660 3.919540 3.402626 2.177897 0.000000 6.366960 5.054379 4.090050 2.179105 1.100457 2.151054 3.430697 3.909224 3.450530 4.887353 6.294227 6.905158 7.187887 0.000000 8.282146 7.090866 5.856757 3.438325 2.148625 1.099996 2.178109 3.402773 3.919669 6.151709 7.565841 8.492856 9.231373 2.499822 0.000000 8.492876 7.565875 6.151723 3.919607 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-3.481 -3.278 6.759 -3.254 -3.065 6.318 16 H 1 0.9906 0.1368 0.0043 -0.0035 -0.0058 1.0 -0.1369 0.9906 0.0053 -0.0108 -0.0063 0.0171 -5.775 -3.357 9.132 -2.061 -1.198 3.259 -1.926 -1.12 3.046 17 H 1 -0.4973 0.8676 -6.0E-4 0.0019 0.0018 1.0 0.8676 0.4973 -0.0025 -0.0203 -0.0111 0.0314 -10.831 -5.929 16.76 -3.865 -2.116 5.981 -3.613 -1.978 5.591 18 H 1 0.0638 0.9979 -0.0136 0.998 -0.0638 5.0E-4 4.0E-4 0.0136 0.9999 -0.5923 0.1935 0.3988 -22.843 7.463 15.38 -8.151 2.663 5.488 -7.62 2.489 5.13 19 N 14 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0005 0.0148 0.0149 84.7648 -43.2341 -71.4712 1.1318 -0.0042 -0.0019 94.7450 -33.2539 -61.4910 1.1318 -0.0042 -0.0019 -0.0082 0.0031 0.0029 0.0016 0.0079 0.5049 0.0007 0.0001 0.0053 -0.1392 -150.2131 -478.5868 -66.8255 -25.1245 0.1453 46.9612 -0.0025 -0.0020 0.0014 -259.7505 -478.1174 -111.5772 0.0406 -0.0589 1.0372 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