Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H+.a.q1.m1 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 46 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C12H7N2)] C1[X(C12H7N2)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/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;-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-H+.a.q1.m1.gjf-169191/Gau-17673.inp" -scrdir="/temporal/zghida/phenazine-H+.a.q1.m1.gjf-169191/" chk=phenazine-H+.a.q1.m1.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-H+.a.q1.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 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 1.1005 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|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 A35 A36 2 2 12 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 1 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 20 21 12 13 13 3 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 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 120.765 121.1591 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|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 D50 D51 D52 12 13 2 2 13 13 1 1 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 18 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 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 12 3 3 11 19 11 19 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 19 -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 179.8829 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 753.0466091087 21 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01678 0.01682 0.01688 0.01691 0.01700 0.01705 0.01795 0.01926 0.01970 0.01986 0.02010 0.02124 0.02143 0.02152 0.02204 0.02221 0.02320 0.02349 0.07261 0.11991 0.16000 0.16000 0.16002 0.16012 0.16028 0.16091 0.16956 0.22002 0.22907 0.23034 0.23987 0.24513 0.25022 0.25028 0.28677 0.33630 0.33632 0.33655 0.33671 0.33682 0.33683 0.34071 0.37713 0.38197 0.38692 0.39497 0.40740 0.41255 0.42220 0.42916 0.45094 0.45803 0.49933 0.49940 0.51214 0.51459 0.58851 -1.93165401e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A35 A36 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 D50 D51 D52 2.50171 2.73576 2.05037 2.55505 2.93355 2.48456 2.68876 2.75300 2.51951 2.59118 2.04822 2.70206 2.05035 2.59149 2.05028 2.68704 2.04810 2.51520 2.69609 2.47657 2.57947 2.04751 2.04999 1.94140 2.19594 2.14585 2.48720 1.79219 2.38221 2.10879 2.08210 2.10340 2.09769 2.07993 2.06702 2.13623 2.11919 2.08907 2.07492 2.11835 2.07536 2.08947 2.07676 2.13555 2.07087 2.09003 2.07541 2.11775 2.13155 1.99882 2.15281 2.11946 2.03927 2.12446 2.09456 2.05489 2.13373 2.10411 2.18155 0.00010 3.14157 -0.00007 3.14156 -3.14154 0.00008 -0.00006 3.14149 -0.00001 -3.14150 -3.14157 0.00013 3.14154 -0.00010 -0.00011 3.14157 3.14159 0.00008 0.00009 -3.14152 3.14158 -0.00004 3.14154 0.00005 0.00005 -3.14151 3.14155 -0.00001 0.00003 3.14157 3.14159 -0.00006 -0.00005 3.14151 -3.14158 -0.00002 -0.00001 -3.14158 -3.14157 0.00004 0.00008 -3.14154 0.00002 -3.14155 3.14150 -0.00007 -0.00012 3.14158 0.00003 3.14158 3.14159 -0.00004 -0.00003 0.00004 -0.00001 0.00009 -0.00007 -0.00010 0.00001 0.00028 -0.00022 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00023 0.00007 -0.00018 -0.00008 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00009 0.00007 -0.00000 -0.00006 -0.00003 0.00013 -0.00010 -0.00003 0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00017 0.00016 -0.00002 -0.00008 0.00010 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00016 0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00023 0.00005 0.00036 -0.00009 -0.00067 0.00010 0.00037 -0.00057 -0.00004 -0.00005 0.00004 -0.00001 -0.00001 -0.00001 0.00006 -0.00007 -0.00048 0.00018 -0.00089 -0.00018 -0.00004 -0.00001 0.00067 -0.00085 0.00018 -0.00113 0.00066 -0.00032 -0.00034 -0.00007 0.00052 -0.00045 -0.00008 -0.00002 0.00010 0.00011 -0.00002 -0.00009 0.00011 -0.00010 -0.00001 -0.00016 0.00011 0.00004 0.00009 -0.00068 0.00060 -0.00020 -0.00049 0.00069 0.00001 -0.00003 0.00002 -0.00001 0.00023 -0.00023 0.00084 0.00112 -0.00002 -0.00019 -0.00008 -0.00016 0.00009 0.00000 0.00014 0.00002 -0.00019 -0.00003 -0.00009 0.00006 0.00006 -0.00007 -0.00003 -0.00008 0.00007 0.00001 0.00005 0.00007 -0.00004 -0.00003 -0.00004 0.00006 -0.00004 0.00001 0.00002 0.00006 0.00008 0.00006 0.00003 0.00002 -0.00005 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 0.00002 0.00004 0.00014 0.00010 -0.00003 -0.00007 -0.00004 0.00012 0.00001 0.00010 0.00006 0.00014 -0.00000 0.00016 -0.00003 0.00010 0.00007 0.00031 -0.00005 0.00052 -0.00003 -0.00000 -0.00001 -0.00004 -0.00005 0.00002 -0.00005 -0.00016 -0.00000 -0.00017 0.00006 0.00021 -0.00003 -0.00001 -0.00005 -0.00010 0.00013 -0.00003 0.00005 0.00001 0.00023 -0.00024 -0.00006 0.00017 -0.00011 -0.00004 0.00003 0.00001 0.00006 -0.00001 -0.00005 0.00010 -0.00005 -0.00005 -0.00008 0.00001 0.00007 0.00002 -0.00027 0.00025 -0.00002 -0.00009 0.00012 -0.00002 -0.00004 0.00006 0.00008 -0.00013 0.00004 0.00031 0.00040 -0.00018 0.00019 0.00019 0.00024 -0.00017 -0.00012 -0.00001 0.00010 0.00020 -0.00007 0.00011 -0.00016 0.00004 0.00017 0.00021 0.00016 -0.00014 -0.00019 -0.00022 -0.00022 0.00013 0.00013 0.00020 -0.00015 -0.00003 -0.00014 0.00002 -0.00009 -0.00015 -0.00004 -0.00004 0.00007 0.00013 0.00012 0.00002 0.00001 0.00005 0.00005 0.00006 0.00006 -0.00014 -0.00014 -0.00019 -0.00018 0.00011 0.00011 0.00015 -0.00013 -0.00003 -0.00008 -0.00004 -0.00009 0.00002 -0.00007 0.00002 0.00045 -0.00003 -0.00036 0.00005 0.00089 -0.00060 -0.00005 -0.00006 0.00000 -0.00006 0.00000 -0.00006 -0.00009 -0.00007 -0.00064 0.00025 -0.00068 -0.00020 -0.00006 -0.00007 0.00057 -0.00072 0.00015 -0.00108 0.00067 -0.00009 -0.00058 -0.00013 0.00068 -0.00056 -0.00013 0.00001 0.00011 0.00017 -0.00003 -0.00014 0.00021 -0.00015 -0.00006 -0.00024 0.00012 0.00012 0.00011 -0.00095 0.00084 -0.00023 -0.00058 0.00080 -0.00001 -0.00007 0.00008 0.00008 0.00011 -0.00018 0.00114 0.00152 -0.00019 -0.00000 0.00011 0.00007 -0.00008 -0.00012 0.00013 0.00012 0.00001 -0.00010 0.00002 -0.00010 0.00010 0.00009 0.00018 0.00008 -0.00007 -0.00018 -0.00017 -0.00016 0.00009 0.00010 0.00017 -0.00010 -0.00007 -0.00013 0.00003 -0.00002 -0.00006 0.00003 -0.00001 0.00008 0.00008 0.00010 -0.00001 0.00000 0.00004 0.00003 0.00002 0.00001 -0.00011 -0.00010 -0.00005 -0.00008 0.00008 0.00004 0.00011 -0.00001 -0.00002 0.00002 0.00002 0.00006 2.50173 2.73568 2.05040 2.55550 2.93353 2.48420 2.68881 2.75388 2.51891 2.59113 2.04816 2.70206 2.05029 2.59149 2.05022 2.68694 2.04804 2.51456 2.69634 2.47589 2.57927 2.04746 2.04993 1.94198 2.19522 2.14599 2.48612 1.79286 2.38211 2.10821 2.08197 2.10408 2.09713 2.07980 2.06704 2.13634 2.11936 2.08905 2.07478 2.11857 2.07521 2.08941 2.07653 2.13568 2.07098 2.09014 2.07446 2.11859 2.13132 1.99825 2.15362 2.11945 2.03920 2.12454 2.09464 2.05500 2.13355 2.10525 2.18307 -0.00009 3.14157 0.00004 -3.14156 3.14156 -0.00003 0.00007 -3.14157 0.00000 3.14158 -3.14155 0.00003 -3.14154 -0.00000 0.00008 -3.14153 3.14152 -0.00009 -0.00008 3.14150 -3.14152 0.00006 -3.14148 -0.00004 -0.00003 3.14155 3.14158 -0.00003 -0.00003 -3.14159 3.14158 0.00002 0.00003 -3.14158 3.14159 -0.00002 0.00003 -3.14156 -3.14155 0.00005 -0.00004 3.14155 -0.00003 3.14155 3.14158 -0.00002 -0.00001 3.14157 0.00001 -3.14158 -3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000066 0.001412 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.250784e-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 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3238 1.4477 1.085 1.3521 1.5524 1.3148 1.4228 1.4568 1.3333 1.3712 1.0839 1.4299 1.085 1.3714 1.085 1.4219 1.0838 1.331 1.4267 1.3105 1.365 1.0835 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 A35 A36 2 2 12 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 1 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 20 21 12 13 13 3 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 111.2342 125.8179 122.9479 142.5063 102.685 136.4903 120.8246 119.2956 120.5157 120.1887 119.1713 118.4317 122.3971 121.4206 119.6951 118.8843 121.3727 118.9093 119.718 118.9898 122.3582 118.652 119.75 118.912 121.3379 122.1288 114.5242 123.347 121.436 116.8413 121.7226 120.0096 117.7366 122.2539 120.5567 124.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0003 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 D50 D51 12 13 2 2 13 13 1 1 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 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 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 3 3 11 19 11 19 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 0.0059 179.9988 -0.004 -180.002 180.0028 0.0048 -0.0034 -180.0058 -0.0006 180.0053 -179.9987 0.0072 -180.0028 -0.0055 -0.006 -180.0011 179.9999 0.0049 0.0052 180.0039 -180.0008 -0.002 -180.0031 0.003 0.0026 180.0046 179.9975 -0.0005 0.002 -180.0014 180.0 -0.0034 -0.0029 -180.0047 180.0005 -0.0013 -0.0007 -179.9994 -179.9989 0.0024 0.0044 180.0032 0.001 180.0025 179.9945 -0.004 -0.0066 179.9994 0.0016 -180.0006 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/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;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; 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2.2845725 0.4724355 0.3914799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 7 0.037791245 -0.045365058 0.001590737 -0.043180414 0.089788059 -0.002386363 -0.001659622 -0.130647675 0.000762995 0.064153701 -0.007991359 0.000254403 0.017780907 -0.013819372 0.000424574 -0.006110190 -0.006791531 0.000014303 -0.008919038 -0.002401506 -0.000177477 -0.002644400 0.023043701 -0.000317256 0.013621351 0.059635757 0.000107668 -0.057474747 0.036784307 0.000265992 -0.008441462 0.006978344 -0.000079485 -0.012023651 0.012161040 -0.000774169 -0.006731422 0.000894337 0.000480021 -0.004233074 0.009883810 -0.000284489 0.007332716 0.007504331 0.000015703 0.010117107 0.002823603 0.000003839 0.006190399 -0.008706485 0.000301179 0.004807517 -0.009613392 0.000475309 -0.002625775 -0.010184663 -0.000415849 -0.038819861 0.038043025 0.000246058 0.031068713 -0.052019275 -0.000507692 0.130647675 0.028742809 11 -570.648133977 PT5454.800S 2020-01-27T15:09:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N -0.083286 0.131413 0.262959 0.292192 -0.077066 -0.073549 -0.072392 -0.079014 0.297112 0.314028 -0.067641 -0.073946 0.203267 0.162358 0.160910 0.160968 0.160978 0.191212 0.189886 -0.491596 -0.508795 1.00000 -14.54118 -14.53650 -10.45232 -10.45129 -10.44853 -10.41292 -10.41198 -10.40849 -10.39368 -10.38029 -10.35518 -10.35463 -10.35180 -10.35080 -1.17201 -1.10419 -1.06005 -1.00699 -0.94852 -0.94150 -0.90742 -0.86660 -0.83060 -0.77191 -0.76512 -0.75006 -0.72074 -0.67964 -0.66963 -0.66142 -0.62447 -0.62352 -0.60520 -0.59072 -0.58602 -0.57038 -0.55384 -0.53717 -0.52555 -0.51721 -0.49243 -0.48381 -0.44570 -0.42595 -0.42157 -0.39171 -0.30815 -0.26732 -0.21129 -0.16149 -0.13506 -0.12041 -0.05054 -0.03138 -0.02783 -0.00580 0.01334 0.02685 0.03278 0.03310 0.04404 0.04803 0.05619 0.08142 0.10659 0.12884 0.13598 0.15430 0.16650 0.19386 0.19920 0.20911 0.27569 0.28861 0.30901 0.32004 0.32062 0.33480 0.33747 0.35774 0.37946 0.39407 0.40398 0.40844 0.41031 0.41636 0.43015 0.44013 0.44267 0.44280 0.45292 0.45618 0.46245 0.47616 0.48458 0.48609 0.49444 0.51022 0.52371 0.56124 0.58285 0.58400 0.63444 0.63975 0.65475 0.66488 0.67037 0.68163 0.68418 0.69508 0.70506 0.70914 0.72594 0.74178 0.74635 0.76509 0.78463 0.80034 0.81791 0.84757 0.86899 0.87794 0.90308 0.91456 0.96021 0.98323 0.99386 1.00358 1.04299 1.04508 1.05358 1.08885 1.09310 1.13330 1.14158 1.17235 1.18544 1.20154 1.20610 1.22434 1.24429 1.24970 1.25368 1.29522 1.31713 1.31753 1.38480 1.38511 1.43620 1.49753 1.52485 1.56548 1.57749 1.59831 1.61068 1.61945 1.63719 1.65699 1.67680 1.68000 1.70060 1.71644 1.72893 1.75827 1.76382 1.77926 1.78983 1.80534 1.81000 1.82199 1.83844 1.84631 1.88786 1.91257 1.95373 1.98286 1.98687 2.01950 2.02126 2.03966 2.08726 2.12708 2.13115 2.15263 2.18785 2.20068 2.21476 2.22695 2.23606 2.24606 2.28868 2.28969 2.30154 2.30650 2.31741 2.32449 2.32982 2.36028 2.36833 2.40556 2.44052 2.44643 2.45296 2.46042 2.46985 2.51153 2.53649 2.55334 2.55605 2.55995 2.60109 2.61867 2.62515 2.66617 2.72416 2.77236 2.90252 2.92305 2.94175 2.99295 3.04833 3.06857 3.09920 3.10111 3.15177 3.19658 3.25708 3.33670 3.34611 3.55881 3.69604 3.86876 3.89095 3.95152 3.98117 3.98999 4.01389 4.06862 4.23360 4.28286 4.29656 4.31773 4.52724 4.59230 4.70779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N -0.079540 0.130299 0.370400 0.291969 -0.083522 -0.072354 -0.075725 -0.071050 0.298984 0.240260 -0.019284 -0.119663 0.215084 0.160086 0.156748 0.156747 0.157637 0.183999 0.187845 -0.522783 -0.506138 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0172 0.0543 0.0000 3.0177 -13.1625 -64.0991 -78.9266 -1.8659 0.0002 -0.0003 38.9002 -12.0364 -26.8638 -1.8659 0.0002 -0.0003 53.0259 8.2610 0.0001 3.4620 -6.9807 0.0013 0.0843 -0.1008 -0.0003 -0.0014 -1726.8381 -582.8364 -77.4636 -39.3131 0.0055 6.3334 -0.0010 0.0001 -0.0001 -430.6736 -529.4772 -127.5929 -0.0029 0.0013 0.0465 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -570.648134 3.559E-9 1.479E-4 19.5970309,0.3752555,-19.9722863,16.373513,0.0933416,0.0043273 C01 [X(C12H7N2)] 0.9966047 0.6452377 0.0017732 -0.000030995 0.000016141 0.000008457 0.000166417 -0.000049773 -0.000003337 -0.000088055 -0.000023446 -0.000005760 0.000435450 -0.000403252 -0.000011499 -0.000066184 -0.000043808 0.000008461 0.000021205 0.000005680 0.000003868 0.000023017 -0.000005974 -0.000004978 -0.000028692 0.000008075 -0.000000358 -0.000272583 0.000581098 0.000003402 -0.000256378 0.000052232 0.000010611 0.000151034 0.000084343 0.000000973 -0.000096540 0.000016858 -0.000004873 -0.000006415 -0.000031943 -0.000003221 -0.000002201 0.000018262 -0.000001711 0.000005222 0.000017304 -0.000002109 0.000017005 -0.000002293 0.000001034 0.000010987 -0.000015710 0.000002003 0.000004403 -0.000019885 -0.000000851 -0.000012785 -0.000012931 0.000000969 -0.000241462 0.000296185 0.000005186 0.000267549 -0.000487163 -0.000006266 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6524,1.7156,-.0023;.8487,.6637,-.0024;-.4566,.311,-.0059;-2.4741,-.7928,-.01;-3.2138,-2.0082,-.0096;-4.5841,-1.9566,-.0143;-5.283,-.7092,-.0197;-4.6106,.4859,-.0205;-3.1887,.4767,-.0156;-1.1808,1.6841,-.0119;-.466,2.9189,-.0126;.8986,2.9516,-.008;2.737,1.686,.0015;-2.668,-2.9445,-.0054;-5.1566,-2.8782,-.0139;-6.368,-.716,-.0234;-5.1241,1.4404,-.0246;-1.0577,3.8266,-.0169;1.4554,3.8826,-.0085;-1.141,-.8116,-.0055;-2.4891,1.609,-.0161; Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H+.a.q1.m1 EM64L-G16RevB.01 57 C1[X(C12H7N2)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6524,1.7156,-.0023;.8487,.6637,-.0024;-.4566,.311,-.0059;-2.4741,-.7928,-.01;-3.2138,-2.0082,-.0096;-4.5841,-1.9566,-.0143;-5.283,-.7092,-.0197;-4.6106,.4859,-.0205;-3.1887,.4767,-.0156;-1.1808,1.6841,-.0119;-.466,2.9189,-.0126;.8986,2.9516,-.008;2.737,1.686,.0015;-2.668,-2.9445,-.0054;-5.1566,-2.8782,-.0139;-6.368,-.716,-.0234;-5.1241,1.4404,-.0246;-1.0577,3.8266,-.0169;1.4554,3.8826,-.0085;-1.141,-.8116,-.0055;-2.4891,1.609,-.0161; phenazine-H+.a.q1.m1 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3238 1.4477 1.085 1.3521 1.5524 1.3148 1.4228 1.4568 1.3333 1.3712 1.0839 1.4299 1.085 1.3714 1.085 1.4219 1.0838 1.331 1.4267 1.3105 1.365 1.0835 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A35 A36 2 2 12 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 1 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 20 21 12 13 13 3 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 111.2342 125.8179 122.9479 142.5063 102.685 136.4903 120.8246 119.2956 120.5157 120.1887 119.1713 118.4317 122.3971 121.4206 119.6951 118.8843 121.3727 118.9093 119.718 118.9898 122.3582 118.652 119.75 118.912 121.3379 122.1288 114.5242 123.347 121.436 116.8413 121.7226 120.0096 117.7366 122.2539 120.5567 124.9938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D50 D51 D52 12 13 2 2 13 13 1 1 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 18 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 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 12 3 3 11 19 11 19 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 19 0.0059 179.9988 -0.004 179.998 -179.9972 0.0048 -0.0034 179.9942 -0.0006 -179.9947 -179.9987 0.0072 179.9972 -0.0055 -0.006 179.9989 179.9999 0.0049 0.0052 -179.9961 179.9992 -0.002 179.9969 0.003 0.0026 -179.9954 179.9975 -0.0005 0.002 179.9986 180.0 -0.0034 -0.0029 179.9953 -179.9995 -0.0013 -0.0007 -179.9994 -179.9989 0.0024 0.0044 -179.9968 0.001 -179.9975 179.9945 -0.004 -0.0066 179.9994 0.0016 179.9994 180.0 -0.0021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00617 0.01037 0.01367 0.01603 0.01613 0.01699 0.01907 0.02033 0.02133 0.02285 0.02326 0.02402 0.02595 0.02658 0.02783 0.02842 0.03008 0.03093 0.06976 0.09388 0.10705 0.10962 0.11039 0.11586 0.12150 0.12393 0.12544 0.14068 0.17293 0.17943 0.18513 0.18940 0.19662 0.20870 0.21505 0.23906 0.28554 0.34712 0.35533 0.35913 0.36518 0.36595 0.36616 0.36750 0.36839 0.36970 0.37015 0.39041 0.41385 0.47512 0.47974 0.50291 0.51803 0.52597 0.56314 0.57928 0.63370 Angle between quadratic step and forces= 23.11 degrees. 1 2 0.00033602 0.00000046 0.00000019 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A35 A36 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 D50 D51 D52 2.50171 2.73576 2.05037 2.55505 2.93355 2.48456 2.68876 2.75300 2.51951 2.59118 2.04822 2.70206 2.05035 2.59149 2.05028 2.68704 2.04810 2.51520 2.69609 2.47657 2.57947 2.04751 2.04999 1.94140 2.19594 2.14585 2.48720 1.79219 2.38221 2.10879 2.08210 2.10340 2.09769 2.07993 2.06702 2.13623 2.11919 2.08907 2.07492 2.11835 2.07536 2.08947 2.07676 2.13555 2.07087 2.09003 2.07541 2.11775 2.13155 1.99882 2.15281 2.11946 2.03927 2.12446 2.09456 2.05489 2.13373 2.10411 2.18155 0.00010 3.14157 -0.00007 3.14156 -3.14154 0.00008 -0.00006 3.14149 -0.00001 -3.14150 -3.14157 0.00013 3.14154 -0.00010 -0.00011 3.14157 3.14159 0.00008 0.00009 -3.14152 3.14158 -0.00004 3.14154 0.00005 0.00005 -3.14151 3.14155 -0.00001 0.00003 3.14157 3.14159 -0.00006 -0.00005 3.14151 -3.14158 -0.00002 -0.00001 -3.14158 -3.14157 0.00004 0.00008 -3.14154 0.00002 -3.14155 3.14150 -0.00007 -0.00012 3.14158 0.00003 3.14158 3.14159 -0.00004 -0.00003 0.00004 -0.00001 0.00009 -0.00007 -0.00010 0.00001 0.00028 -0.00022 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00023 0.00007 -0.00018 -0.00008 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00009 0.00007 -0.00000 -0.00006 -0.00003 0.00013 -0.00010 -0.00003 0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00017 0.00016 -0.00002 -0.00008 0.00010 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00016 0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00030 0.00004 -0.00036 0.00003 0.00135 -0.00076 -0.00005 -0.00004 -0.00004 -0.00004 0.00002 -0.00004 -0.00016 -0.00005 -0.00078 0.00021 -0.00073 -0.00023 -0.00005 -0.00005 0.00053 -0.00060 0.00007 -0.00106 0.00068 -0.00001 -0.00067 -0.00018 0.00081 -0.00063 -0.00013 0.00005 0.00009 0.00022 -0.00004 -0.00018 0.00028 -0.00018 -0.00011 -0.00026 0.00007 0.00019 0.00007 -0.00114 0.00108 -0.00020 -0.00063 0.00084 -0.00007 -0.00006 0.00013 0.00013 0.00003 -0.00016 0.00132 0.00176 -0.00010 0.00002 0.00007 0.00003 -0.00005 -0.00008 0.00006 0.00010 0.00001 -0.00009 -0.00002 -0.00013 0.00005 0.00010 0.00011 0.00002 0.00000 -0.00008 -0.00009 -0.00007 0.00001 0.00004 0.00005 -0.00005 -0.00005 -0.00008 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00006 0.00005 0.00008 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00008 -0.00006 -0.00002 -0.00004 0.00010 0.00007 0.00012 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00007 0.00000 0.00000 0.00030 0.00004 -0.00036 0.00003 0.00135 -0.00076 -0.00005 -0.00004 -0.00004 -0.00004 0.00002 -0.00004 -0.00016 -0.00005 -0.00078 0.00021 -0.00073 -0.00023 -0.00005 -0.00005 0.00053 -0.00060 0.00007 -0.00106 0.00068 -0.00001 -0.00067 -0.00018 0.00081 -0.00063 -0.00013 0.00005 0.00009 0.00022 -0.00004 -0.00018 0.00028 -0.00018 -0.00011 -0.00026 0.00007 0.00019 0.00007 -0.00114 0.00108 -0.00020 -0.00063 0.00084 -0.00007 -0.00006 0.00013 0.00013 0.00003 -0.00016 0.00132 0.00176 -0.00010 0.00002 0.00007 0.00003 -0.00005 -0.00008 0.00006 0.00010 0.00001 -0.00009 -0.00002 -0.00013 0.00005 0.00010 0.00011 0.00002 0.00000 -0.00008 -0.00009 -0.00007 0.00001 0.00004 0.00005 -0.00005 -0.00005 -0.00008 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00006 0.00005 0.00008 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00008 -0.00006 -0.00002 -0.00004 0.00010 0.00007 0.00012 0.00001 -0.00003 0.00001 0.00000 0.00004 2.50178 2.73576 2.05038 2.55535 2.93360 2.48420 2.68879 2.75435 2.51875 2.59113 2.04818 2.70201 2.05030 2.59150 2.05024 2.68688 2.04805 2.51442 2.69630 2.47583 2.57924 2.04746 2.04994 1.94193 2.19534 2.14592 2.48614 1.79287 2.38220 2.10812 2.08192 2.10421 2.09705 2.07980 2.06707 2.13632 2.11940 2.08904 2.07475 2.11863 2.07518 2.08937 2.07651 2.13562 2.07105 2.09010 2.07426 2.11882 2.13135 1.99819 2.15365 2.11939 2.03921 2.12459 2.09469 2.05493 2.13357 2.10543 2.18331 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 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| 0.000281 0.000066 0.001509 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.302344e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3238 1.4477 1.085 1.3521 1.5524 1.3148 1.4228 1.4568 1.3333 1.3712 1.0839 1.4299 1.085 1.3714 1.085 1.4219 1.0838 1.331 1.4267 1.3105 1.365 1.0835 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 A35 A36 2 2 12 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 1 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 20 21 12 13 13 3 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 111.2342 125.8179 122.9479 142.5063 102.685 136.4903 120.8246 119.2956 120.5157 120.1887 119.1713 118.4317 122.3971 121.4206 119.6951 118.8843 121.3727 118.9093 119.718 118.9898 122.3582 118.652 119.75 118.912 121.3379 122.1288 114.5242 123.347 121.436 116.8413 121.7226 120.0096 117.7366 122.2539 120.5567 124.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0003 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 D50 D51 12 13 2 2 13 13 1 1 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 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 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 3 3 11 19 11 19 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 0.0059 -180.0012 -0.004 179.998 180.0028 0.0048 -0.0034 -180.0058 -0.0006 -179.9947 180.0013 0.0072 179.9972 -0.0055 -0.006 -180.0011 -180.0001 0.0049 0.0052 180.0039 179.9992 -0.002 179.9969 0.003 0.0026 180.0046 -180.0025 -0.0005 0.002 179.9986 180.0 -0.0034 -0.0029 179.9953 180.0005 -0.0013 -0.0007 -179.9994 -179.9989 0.0024 0.0044 -179.9968 0.001 180.0025 179.9945 -0.004 -0.0066 -180.0006 0.0016 179.9994 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 245 A 245 A 245 441 245 46 46 763.5472082728 21 21 21 1.00e+00 60 F 0.000000 1.323846 0.000000 2.533972 1.352072 0.000000 4.829112 3.627959 2.299697 0.000000 6.127596 4.862408 3.602912 1.422831 0.000000 7.237356 6.031641 4.709360 2.409670 1.371192 0.000000 7.347186 6.283559 4.933128 2.810211 2.443133 1.429868 0.000000 6.382662 5.462211 4.157752 2.489980 2.858624 2.442702 1.371355 0.000000 4.997211 4.041756 2.737201 1.456823 2.485015 2.804982 2.406778 1.421920 0.000000 2.833386 2.271509 1.552368 2.794178 4.214985 4.983671 4.749392 3.633120 2.343019 0.000000 2.436336 2.610386 2.607891 4.219995 5.641451 6.381861 6.030475 4.805903 3.657484 1.426710 0.000000 1.447699 2.288377 2.967999 5.039313 6.442881 7.358611 7.184272 6.035771 4.778177 2.435180 1.364999 0.000000 1.085011 2.147323 3.477051 5.770629 7.004277 8.177232 8.370136 7.445044 6.047932 3.917816 3.432167 2.231970 0.000000 6.354760 5.038466 3.935551 2.160485 1.083869 2.155805 3.440255 3.942375 3.460665 4.861664 6.263204 6.890854 7.117286 0.000000 8.213824 6.972011 5.679917 3.397813 2.128706 1.084996 2.172677 3.408199 3.889492 6.051615 7.457054 8.405449 9.118227 2.489552 0.000000 8.380940 7.347371 5.999960 3.894666 3.408589 2.172920 1.084960 2.129064 3.395597 5.715557 6.931450 8.139632 9.416541 4.319355 2.478464 0.000000 6.782159 6.023089 4.802254 3.465512 3.942321 3.439672 2.155507 1.083810 2.162029 3.950883 4.887080 6.209377 7.865012 5.025985 4.318758 2.489413 0.000000 3.435224 3.692933 3.566605 4.831613 6.220392 6.773516 6.198984 4.876816 3.970269 2.146024 1.083497 2.143011 4.356831 6.959947 7.858479 6.988151 4.714855 0.000000 2.175883 3.275525 4.051139 6.107312 7.516794 8.400623 8.154190 6.952216 5.759129 3.432563 2.149538 1.084809 2.543173 7.975650 9.456562 9.074765 7.018100 2.513645 0.000000 3.766979 2.476948 1.314775 1.333269 2.393443 3.628493 4.143371 3.704390 2.419369 2.496029 3.791048 4.280325 4.612700 2.623165 4.516238 5.227920 4.575739 4.638951 5.364359 0.000000 4.142972 3.469104 2.411694 2.401824 3.689062 4.135484 3.630446 2.400410 1.330988 1.310542 2.410118 3.644044 5.226772 4.557056 5.220218 4.522272 2.640361 2.639454 4.552825 2.770773 0.000000 C12H7N2(1+) 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6457,-.809,0;2.4075,-1.2775,.0001;1.1129,-.8875,0;-1.1832,-.7588,0;-2.4534,-1.4,-.0001;-3.5895,-.6324,0;-3.5241,.796,0;-2.3218,1.4556,0;-1.1194,.6966,0;1.2234,.661,0;2.4825,1.3318,-.0001;3.6585,.6387,0;4.5509,-1.4071,.0001;-2.4845,-2.4834,-.0001;-4.5626,-1.1124,0;-4.4488,1.3634,0;-2.2535,2.5372,0;2.4597,2.4151,-.0001;4.6231,1.1351,0;-.0612,-1.4791,0;.0728,1.2884,0; 2.2845725 0.4724355 0.3914799 1 -570.648133977 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=462680080. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.39D-14 1.52D-09 XBig12= 8.89D+02 1.93D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.39D-14 1.52D-09 XBig12= 2.19D+02 2.39D+00. 63 vectors produced by pass 2 Test12= 1.39D-14 1.52D-09 XBig12= 2.39D+00 2.79D-01. 63 vectors produced by pass 3 Test12= 1.39D-14 1.52D-09 XBig12= 6.13D-03 1.12D-02. 63 vectors produced by pass 4 Test12= 1.39D-14 1.52D-09 XBig12= 1.12D-05 3.66D-04. 60 vectors produced by pass 5 Test12= 1.39D-14 1.52D-09 XBig12= 1.40D-08 1.57D-05. 19 vectors produced by pass 6 Test12= 1.39D-14 1.52D-09 XBig12= 1.32D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 1.39D-14 1.52D-09 XBig12= 9.77D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 66 vectors. Isotropic polarizability for W= 0.000000 153.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3845.800S 2020-01-27T15:17:07.000 -14.54118 -14.53650 -10.45232 -10.45129 -10.44853 -10.41292 -10.41198 -10.40849 -10.39368 -10.38029 -10.35518 -10.35463 -10.35180 -10.35080 -1.17201 -1.10419 -1.06005 -1.00699 -0.94852 -0.94150 -0.90742 -0.86660 -0.83060 -0.77191 -0.76512 -0.75006 -0.72074 -0.67964 -0.66963 -0.66142 -0.62447 -0.62352 -0.60520 -0.59072 -0.58602 -0.57038 -0.55384 -0.53717 -0.52555 -0.51721 -0.49243 -0.48381 -0.44570 -0.42595 -0.42157 -0.39171 -0.30815 -0.26732 -0.21129 -0.16149 -0.13506 -0.12041 -0.05054 -0.03138 -0.02783 -0.00580 0.01334 0.02685 0.03278 0.03310 0.04404 0.04803 0.05619 0.08142 0.10659 0.12884 0.13598 0.15430 0.16650 0.19386 0.19920 0.20911 0.27569 0.28861 0.30901 0.32004 0.32062 0.33480 0.33747 0.35774 0.37946 0.39407 0.40398 0.40844 0.41031 0.41636 0.43015 0.44013 0.44267 0.44280 0.45292 0.45618 0.46245 0.47616 0.48458 0.48609 0.49444 0.51022 0.52371 0.56124 0.58285 0.58400 0.63444 0.63975 0.65475 0.66488 0.67037 0.68163 0.68418 0.69508 0.70506 0.70914 0.72594 0.74178 0.74635 0.76509 0.78463 0.80034 0.81791 0.84757 0.86899 0.87794 0.90308 0.91456 0.96021 0.98323 0.99386 1.00358 1.04299 1.04508 1.05358 1.08885 1.09310 1.13330 1.14158 1.17235 1.18544 1.20154 1.20610 1.22434 1.24429 1.24970 1.25368 1.29522 1.31713 1.31753 1.38480 1.38511 1.43620 1.49753 1.52485 1.56548 1.57749 1.59831 1.61068 1.61945 1.63719 1.65699 1.67680 1.68000 1.70060 1.71644 1.72893 1.75827 1.76382 1.77926 1.78983 1.80534 1.81000 1.82199 1.83844 1.84631 1.88786 1.91257 1.95373 1.98286 1.98687 2.01950 2.02126 2.03966 2.08726 2.12708 2.13115 2.15263 2.18785 2.20068 2.21476 2.22695 2.23606 2.24606 2.28868 2.28969 2.30154 2.30650 2.31741 2.32449 2.32982 2.36028 2.36833 2.40556 2.44052 2.44643 2.45296 2.46042 2.46985 2.51153 2.53649 2.55334 2.55605 2.55995 2.60109 2.61867 2.62515 2.66617 2.72416 2.77236 2.90252 2.92305 2.94175 2.99295 3.04833 3.06857 3.09920 3.10111 3.15177 3.19658 3.25708 3.33670 3.34611 3.55881 3.69604 3.86876 3.89095 3.95152 3.98117 3.98999 4.01389 4.06862 4.23360 4.28286 4.29656 4.31773 4.52724 4.59230 4.70779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N -0.079540 0.130299 0.370400 0.291968 -0.083521 -0.072353 -0.075725 -0.071050 0.298983 0.240259 -0.019284 -0.119663 0.215084 0.160086 0.156748 0.156747 0.157637 0.183999 0.187845 -0.522783 -0.506137 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 20 21 C C C C C C C C C C C C N N 0.135544 0.130299 0.370400 0.291968 0.076565 0.084395 0.081022 0.086588 0.298983 0.240259 0.164716 0.068182 -0.522783 -0.506137 1.00000 288.614 -7.540 129.766 -0.000 -0.000 43.360 621.481 -65.918 314.019 -0.000 -0.001 69.604 -0.0002 0.0005 0.0007 2.3348 3.6122 3.9073 93.5512 107.3165 223.7263 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 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.5512 107.3165 223.7263 234.9584 281.1206 377.4662 406.8032 415.1999 429.0261 480.4565 498.2295 506.3204 541.0582 566.2501 598.3435 618.6790 670.6230 689.0455 711.5505 775.6888 787.9108 804.3870 811.2470 871.4293 891.7033 916.2637 956.4293 964.4704 1000.0504 1022.2391 1029.8419 1030.8572 1110.6876 1162.9741 1184.1384 1200.9972 1251.2744 1253.8598 1317.4418 1336.9319 1386.0472 1405.6764 1437.8329 1505.5944 1515.8659 1550.8467 1579.6204 1599.9152 1658.5559 1776.0039 3212.5997 3217.6428 3221.7075 3227.8901 3234.0926 3236.4995 3243.2353 5.4114 4.1993 5.6706 5.2432 5.4501 3.7834 4.2034 6.1248 7.3855 7.2650 3.5945 4.9116 3.6427 9.0881 8.1963 6.6426 3.0647 7.8425 1.5322 4.2504 1.3302 6.7769 6.9544 1.4047 1.4862 6.8590 1.3811 7.2223 1.3150 2.2286 1.8609 1.3476 1.8581 1.5361 1.2563 1.3840 2.1318 2.0839 2.6355 2.4197 7.8642 1.9594 2.9041 4.1294 3.6557 5.6587 6.6857 9.3982 5.3502 9.6834 1.0892 1.0890 1.0909 1.0939 1.0956 1.0979 1.0969 0.0279 0.0285 0.1672 0.1705 0.2538 0.3176 0.4098 0.6221 0.8009 0.9881 0.5257 0.7419 0.6283 1.7169 1.7289 1.4980 0.8121 2.1938 0.4571 1.5068 0.4866 2.5835 2.6966 0.6285 0.6963 3.3928 0.7443 3.9582 0.7749 1.3721 1.1628 0.8437 1.3505 1.2241 1.0379 1.1762 1.9666 1.9303 2.6951 2.5482 8.9015 2.2811 3.5374 5.5151 4.9493 8.0187 9.8289 14.1739 8.6713 17.9955 6.6233 6.6430 6.6715 6.7155 6.7518 6.7759 6.7978 4.9461 0.4482 0.0000 7.0810 0.0030 2.9416 7.1227 0.3935 7.2742 16.1931 1.2339 0.7615 0.0030 38.3272 15.2127 22.2224 14.4743 2.3392 20.6307 1.6813 91.3544 11.4882 4.3934 2.7094 0.0039 6.1400 2.0799 59.0392 0.9299 5.1078 7.0659 0.0004 38.1223 11.3516 35.4548 11.4243 33.7851 2.0421 11.1410 9.6430 215.8188 0.2429 10.1595 23.1951 9.4679 2.4219 29.4116 11.3571 3.0734 32.1909 0.9984 19.7837 0.0862 68.3005 1.8308 0.1957 18.2039 0.00 0.00 0.20 -0.00 -0.00 -0.05 -0.00 -0.00 -0.18 0.00 -0.00 -0.11 -0.00 -0.00 0.07 -0.00 -0.00 0.25 0.00 0.00 0.18 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6524,1.7156,-.0023;.8487,.6637,-.0024;-.4566,.311,-.0059;-2.4741,-.7928,-.01;-3.2138,-2.0082,-.0096;-4.5841,-1.9566,-.0143;-5.283,-.7092,-.0197;-4.6106,.4859,-.0205;-3.1887,.4767,-.0156;-1.1808,1.6841,-.0119;-.466,2.9189,-.0126;.8986,2.9516,-.008;2.737,1.686,.0015;-2.668,-2.9445,-.0054;-5.1566,-2.8782,-.0139;-6.368,-.716,-.0234;-5.1241,1.4404,-.0246;-1.0577,3.8266,-.0169;1.4554,3.8826,-.0085;-1.141,-.8116,-.0055;-2.4891,1.609,-.0161; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C12H7N2)] RB3LYP 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6524,1.7156,-.0023;.8487,.6637,-.0024;-.4566,.311,-.0059;-2.4741,-.7928,-.01;-3.2138,-2.0082,-.0096;-4.5841,-1.9566,-.0143;-5.283,-.7092,-.0197;-4.6106,.4859,-.0205;-3.1887,.4767,-.0156;-1.1808,1.6841,-.0119;-.466,2.9189,-.0126;.8986,2.9516,-.008;2.737,1.686,.0015;-2.668,-2.9445,-.0054;-5.1566,-2.8782,-.0139;-6.368,-.716,-.0234;-5.1241,1.4404,-.0246;-1.0577,3.8266,-.0169;1.4554,3.8826,-.0085;-1.141,-.8116,-.0055;-2.4891,1.609,-.0161; chk=phenazine-H+.a.q1.m1.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-H+.a.q1.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H+.a.q1.m1.chk" Charge = 1 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 46 763.5472082728 21 21 21 1.00e+00 60 F 0.000000 1.323846 0.000000 2.533972 1.352072 0.000000 4.829112 3.627959 2.299697 0.000000 6.127596 4.862408 3.602912 1.422831 0.000000 7.237356 6.031641 4.709360 2.409670 1.371192 0.000000 7.347186 6.283559 4.933128 2.810211 2.443133 1.429868 0.000000 6.382662 5.462211 4.157752 2.489980 2.858624 2.442702 1.371355 0.000000 4.997211 4.041756 2.737201 1.456823 2.485015 2.804982 2.406778 1.421920 0.000000 2.833386 2.271509 1.552368 2.794178 4.214985 4.983671 4.749392 3.633120 2.343019 0.000000 2.436336 2.610386 2.607891 4.219995 5.641451 6.381861 6.030475 4.805903 3.657484 1.426710 0.000000 1.447699 2.288377 2.967999 5.039313 6.442881 7.358611 7.184272 6.035771 4.778177 2.435180 1.364999 0.000000 1.085011 2.147323 3.477051 5.770629 7.004277 8.177232 8.370136 7.445044 6.047932 3.917816 3.432167 2.231970 0.000000 6.354760 5.038466 3.935551 2.160485 1.083869 2.155805 3.440255 3.942375 3.460665 4.861664 6.263204 6.890854 7.117286 0.000000 8.213824 6.972011 5.679917 3.397813 2.128706 1.084996 2.172677 3.408199 3.889492 6.051615 7.457054 8.405449 9.118227 2.489552 0.000000 8.380940 7.347371 5.999960 3.894666 3.408589 2.172920 1.084960 2.129064 3.395597 5.715557 6.931450 8.139632 9.416541 4.319355 2.478464 0.000000 6.782159 6.023089 4.802254 3.465512 3.942321 3.439672 2.155507 1.083810 2.162029 3.950883 4.887080 6.209377 7.865012 5.025985 4.318758 2.489413 0.000000 3.435224 3.692933 3.566605 4.831613 6.220392 6.773516 6.198984 4.876816 3.970269 2.146024 1.083497 2.143011 4.356831 6.959947 7.858479 6.988151 4.714855 0.000000 2.175883 3.275525 4.051139 6.107312 7.516794 8.400623 8.154190 6.952216 5.759129 3.432563 2.149538 1.084809 2.543173 7.975650 9.456562 9.074765 7.018100 2.513645 0.000000 3.766979 2.476948 1.314775 1.333269 2.393443 3.628493 4.143371 3.704390 2.419369 2.496029 3.791048 4.280325 4.612700 2.623165 4.516238 5.227920 4.575739 4.638951 5.364359 0.000000 4.142972 3.469104 2.411694 2.401824 3.689062 4.135484 3.630446 2.400410 1.330988 1.310542 2.410118 3.644044 5.226772 4.557056 5.220218 4.522272 2.640361 2.639454 4.552825 2.770773 0.000000 C12H7N2(1+) 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6457,-.809,0;2.4075,-1.2775,.0001;1.1129,-.8875,0;-1.1832,-.7588,0;-2.4534,-1.4,-.0001;-3.5895,-.6324,0;-3.5241,.796,0;-2.3218,1.4556,0;-1.1194,.6966,0;1.2234,.661,0;2.4825,1.3318,-.0001;3.6585,.6387,0;4.5509,-1.4071,.0001;-2.4845,-2.4834,-.0001;-4.5626,-1.1124,0;-4.4488,1.3634,0;-2.2535,2.5372,0;2.4597,2.4151,-.0001;4.6231,1.1351,0;-.0612,-1.4791,0;.0728,1.2884,0; 2.2845725 0.4724355 0.3914799 14 -570.809600815 PT11845.100S 2020-01-27T15:42:10.000 -14.52087 -14.51692 -10.43913 -10.43768 -10.43481 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4.17175 4.19084 4.21552 4.21895 4.25550 4.27038 4.27662 4.27711 4.30501 4.31342 4.31428 4.34678 4.36076 4.36664 4.37173 4.37532 4.42208 4.42740 4.43402 4.43440 4.45923 4.46531 4.47212 4.51143 4.51503 4.55136 4.55969 4.58864 4.61470 4.62496 4.65198 4.66091 4.72312 4.73785 4.75198 4.79543 4.80162 4.84627 4.84665 4.86772 4.89624 4.94663 4.96494 4.99478 5.01031 5.08021 5.15274 5.18779 5.27936 5.28441 5.37366 5.46175 5.50615 5.58894 5.60242 5.65106 5.67679 5.71117 5.77154 5.81772 5.90060 6.12481 6.18892 6.22410 6.39632 6.50701 6.79490 6.85059 6.86650 6.92684 6.95472 6.97831 7.01746 7.03996 7.04443 7.06366 7.06893 7.08977 7.09151 7.11707 7.14375 7.19714 7.23211 7.24451 7.29531 7.30278 7.31474 7.32080 7.33176 7.33387 7.34428 7.35919 7.36105 7.38943 7.39776 7.40697 7.40992 7.45470 7.47405 7.48577 7.49726 7.51066 7.56699 7.59419 7.67148 7.68429 7.68774 7.72352 7.75323 7.78614 7.83148 7.84352 7.91774 7.93475 7.95551 7.99761 8.07534 8.11387 8.12872 8.16003 8.19446 8.21439 8.22274 8.23978 8.24941 8.27304 8.28019 8.28671 8.29533 8.30841 8.32651 8.36926 8.39275 8.43027 8.49428 8.57994 8.59259 8.62331 8.63781 8.89390 9.16423 9.30766 9.33114 9.47098 9.52053 9.55208 9.58729 9.68225 10.15956 10.23078 10.25783 10.36342 10.52100 10.60382 10.98965 11.06086 11.11990 11.46323 24.58408 24.78085 24.90335 25.11337 25.31555 25.33666 25.44838 25.45739 25.75086 25.80734 25.91477 25.96050 36.14279 36.28563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N -0.431487 1.521737 -0.118127 0.023581 0.641957 -0.176716 -0.089820 0.654933 -0.112439 -0.006572 0.364316 0.100548 0.078768 0.067367 0.074825 0.079001 0.059479 0.069054 0.088013 -0.969147 -0.919270 1.00000 3.0594 0.0049 0.0000 3.0594 -13.6321 -65.0107 -80.2346 -1.9917 0.0003 -0.0003 39.3270 -12.0516 -27.2754 -1.9917 0.0003 -0.0003 53.5422 8.0403 0.0001 3.8520 -7.2550 0.0013 0.5569 -0.1724 -0.0003 -0.0014 -1752.9367 -597.1494 -85.7738 -40.4374 0.0053 5.6575 -0.0010 0.0001 -0.0001 -438.2443 -541.4580 -132.1727 -0.0028 0.0015 -0.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2020-01-27T00:00:00.000 0 phenazine-H+.a.q1.m1 1 1 Version=EM64L-G16RevB.01 State=1-A HF=-570.8096008 RMSD=7.572e-09 Dipole=1.0209966,0.6375006,0.0018749 Quadrupole=19.9065508,0.3717506,-20.2783014,16.4796137,0.0951641,0.0039373 PG=C01 [X(C12H7N2)] 0 1.6524306574 1.7156416479 -0.0023471017 0 0.8486589099 0.6637291621 -0.0023744543 0 -0.4565844334 0.3109870922 -0.0059468457 0 -2.4740899238 -0.7927617646 -0.0100129178 0 -3.2138445262 -2.0081670954 -0.0095597575 0 -4.5840587036 -1.9566020153 -0.0143047364 0 -5.283042901 -0.709239187 -0.0197416939 0 -4.6106279612 0.4859478076 -0.0204688492 0 -3.1887464915 0.4767138711 -0.0156350428 0 -1.1807630639 1.684077423 -0.0119215881 0 -0.4660389604 2.9188523701 -0.0126029227 0 0.8985603698 2.9515545965 -0.0080193455 0 2.7370294359 1.6859994583 0.0014796313 0 -2.6679631757 -2.9445258725 -0.0053667236 0 -5.1566174215 -2.8782271385 -0.0139239203 0 -6.3679757019 -0.7159818794 -0.0234043058 0 -5.1241038419 1.4403947114 -0.0246332554 0 -1.0576552185 3.8265621525 -0.0168981955 0 1.45535128 3.8825720443 -0.0084808307 0 -1.1409616451 -0.8116262085 -0.0054710662 0 -2.4891463335 1.6090073942 -0.0161010782