Gaussian 16 GINC-BELVIS15 ZGHIDA phenazine-H2.b3.q3.m2 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 44 45 240 (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 3 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2.b3.q3.m2.gjf-169236/Gau-18832.inp" -scrdir="/temporal/zghida/phenazine-H2.b3.q3.m2.gjf-169236/" chk=phenazine-H2.b3.q3.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2.b3.q3.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 8 15 9 16 20 11 20 12 17 18 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 120.4489 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 14 5 5 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 7 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.1018 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 179.9717 0.0013 179.9091 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 741.0966270209 20 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01678 0.01680 0.01686 0.01689 0.01693 0.01701 0.01709 0.01911 0.01915 0.01993 0.02008 0.02067 0.02090 0.02186 0.02196 0.02373 0.02374 0.07186 0.13181 0.16000 0.16000 0.16000 0.16156 0.17823 0.18820 0.22481 0.23428 0.24090 0.24582 0.24792 0.25000 0.25121 0.33461 0.33626 0.33630 0.33631 0.33682 0.33817 0.33924 0.35571 0.37059 0.38766 0.39577 0.40188 0.40986 0.41174 0.43610 0.44788 0.45768 0.47369 0.50198 0.51124 0.51238 0.64706 -1.31617548e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.51148 2.52791 2.77418 2.07058 2.74803 2.51768 2.77419 2.74803 2.51768 2.51148 2.07059 2.52792 2.71915 2.06992 2.70089 2.06739 2.54114 2.70089 2.54114 2.71915 2.06739 2.06992 2.59323 1.83540 2.28216 2.16563 2.07973 2.06689 2.13657 2.07973 2.06689 2.13657 1.83539 2.16563 2.28216 2.59323 1.81442 2.28764 2.18112 2.13231 2.04420 2.10667 2.11128 2.10280 2.06910 2.11128 2.10280 2.06910 2.13231 2.10667 2.04420 1.81442 2.28764 2.18112 2.03402 2.05361 -0.00005 3.14151 0.00006 -3.14155 0.00000 3.14158 -3.14157 0.00002 0.00001 3.14158 -3.14157 0.00000 3.14159 -0.00001 0.00004 3.14156 3.14158 -0.00009 -0.00005 3.14157 -3.14158 0.00003 -3.14154 -0.00000 0.00008 -3.14143 -0.00015 3.14154 0.00010 -3.14152 -3.14158 -0.00002 -0.00004 3.14153 3.14159 -0.00003 -0.00004 3.14157 0.00001 -3.14159 -3.14157 0.00002 0.00003 -3.14159 -0.00003 3.14159 3.14157 -0.00000 0.00003 0.00002 0.00002 -0.00000 0.00004 -0.00004 0.00002 0.00004 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00004 0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00004 0.00000 0.00004 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00009 -0.00003 0.00000 0.00020 -0.00011 -0.00003 0.00020 -0.00011 0.00001 0.00000 -0.00009 0.00002 -0.00001 -0.00003 0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00003 -0.00001 0.00016 0.00005 -0.00014 0.00010 -0.00012 0.00022 -0.00010 -0.00012 0.00022 -0.00010 0.00005 0.00010 -0.00014 0.00016 -0.00020 0.00002 0.00019 0.00017 -0.00008 -0.00010 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00009 0.00017 -0.00010 -0.00008 -0.00020 0.00002 0.00019 0.00018 0.00006 -0.00001 0.00003 -0.00002 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 -0.00003 -0.00005 -0.00006 0.00001 -0.00003 0.00004 0.00005 0.00000 0.00002 -0.00003 0.00003 0.00006 0.00001 -0.00006 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00002 0.00003 -0.00001 -0.00006 -0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00000 0.00006 0.00012 0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00006 -0.00001 0.00012 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00004 -0.00004 0.00008 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00004 0.00008 -0.00004 0.00005 -0.00008 0.00002 0.00006 0.00004 0.00004 -0.00008 0.00005 0.00003 -0.00007 0.00005 0.00003 -0.00007 0.00004 -0.00008 0.00004 -0.00008 0.00002 0.00006 -0.00005 -0.00004 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00007 0.00010 -0.00005 -0.00004 0.00003 0.00003 0.00003 0.00007 -0.00005 -0.00001 -0.00016 -0.00008 -0.00001 -0.00001 0.00007 -0.00001 -0.00008 -0.00006 -0.00000 0.00002 0.00005 0.00001 0.00002 -0.00002 0.00009 0.00013 -0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00009 -0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00000 -0.00000 0.00017 -0.00010 0.00000 0.00017 -0.00010 0.00007 -0.00000 0.00004 0.00000 -0.00000 -0.00005 0.00005 -0.00006 -0.00005 -0.00006 0.00000 0.00005 -0.00000 0.00021 0.00001 -0.00018 0.00017 -0.00013 0.00021 -0.00008 -0.00013 0.00021 -0.00008 0.00001 0.00017 -0.00018 0.00021 -0.00028 0.00004 0.00025 0.00021 -0.00004 -0.00017 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00021 -0.00017 -0.00004 -0.00028 0.00004 0.00025 0.00013 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00005 -0.00010 -0.00003 0.00000 0.00007 0.00008 0.00007 -0.00003 -0.00004 -0.00013 -0.00002 0.00001 -0.00007 0.00011 -0.00001 -0.00012 -0.00007 -0.00001 0.00004 0.00006 0.00006 0.00000 0.00001 0.00008 0.00007 -0.00001 -0.00000 -0.00003 -0.00002 -0.00006 -0.00004 0.00002 0.00001 0.00001 0.00000 2.51155 2.52795 2.77419 2.07058 2.74820 2.51758 2.77419 2.74820 2.51758 2.51155 2.07058 2.52795 2.71915 2.06992 2.70084 2.06744 2.54108 2.70084 2.54108 2.71915 2.06744 2.06992 2.59344 1.83540 2.28198 2.16580 2.07960 2.06710 2.13649 2.07960 2.06710 2.13649 1.83540 2.16580 2.28198 2.59344 1.81414 2.28767 2.18137 2.13252 2.04417 2.10649 2.11126 2.10280 2.06912 2.11126 2.10280 2.06912 2.13252 2.10649 2.04417 1.81414 2.28767 2.18137 2.03415 2.05363 -0.00004 3.14155 0.00003 -3.14157 0.00001 -3.14158 -3.14157 0.00002 0.00000 3.14159 -3.14159 -0.00000 -3.14156 0.00003 -0.00006 3.14153 3.14158 -0.00001 0.00003 -3.14155 3.14157 -0.00001 3.14152 -0.00003 0.00009 -3.14151 -0.00004 3.14153 -0.00002 -3.14159 3.14159 0.00002 0.00002 -3.14159 3.14159 -0.00002 0.00004 -3.14154 -0.00000 3.14159 3.14159 0.00000 -0.00003 3.14156 -0.00001 -3.14159 3.14158 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000016 0.000786 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.448111e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 8 15 9 16 20 11 20 12 17 18 1.329 1.3377 1.468 1.0957 1.4542 1.3323 1.468 1.4542 1.3323 1.329 1.0957 1.3377 1.4389 1.0954 1.4292 1.094 1.3447 1.4292 1.3447 1.4389 1.094 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 148.5812 105.1604 130.7581 124.0815 119.1595 118.4241 122.4163 119.1596 118.424 122.4164 105.1603 124.0814 130.7583 148.5812 103.9589 131.072 124.9692 122.1724 117.1243 120.7033 120.9676 120.4817 118.5507 120.9676 120.4817 118.5507 122.1725 120.7032 117.1243 103.9588 131.0721 124.9692 116.5407 117.6632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 14 5 5 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 7 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 -0.0028 179.9955 0.0035 -179.9978 0.0 -180.0006 -179.9984 0.0009 0.0006 179.9994 -179.9987 0.0001 -180.0001 -0.0008 0.0024 179.9982 179.9993 -0.0049 -0.0026 -180.0014 180.0006 0.0018 180.0031 -0.0001 0.0046 -179.9908 -0.0088 179.9969 0.0059 -179.9959 180.0006 -0.0012 -0.0022 -180.0034 179.9996 -0.0015 -0.0024 -180.0013 0.0003 180.0 180.0015 0.0012 0.0016 180.0004 -0.0016 -180.0003 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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13 -0.4031 0.9152 1.0E-4 0.9152 0.4031 -0.0 0.0 -0.0 1.0 -0.0766 -0.0633 0.1399 -10.281 -8.489 18.77 -3.669 -3.029 6.698 -3.429 -2.832 6.261 7 C 13 -0.465 0.8853 -0.0 0.8853 0.465 -0.0 0.0 1.0E-4 1.0 -0.1022 -0.0912 0.1935 -13.719 -12.241 25.961 -4.895 -4.368 9.263 -4.576 -4.083 8.66 8 C 13 0.0 0.0 1.0 -0.2254 0.9743 -0.0 0.9743 0.2254 -0.0 -0.0503 0.0172 0.0331 -6.747 2.305 4.442 -2.407 0.822 1.585 -2.251 0.769 1.482 9 C 13 -0.0 -0.0 1.0 0.2253 0.9743 0.0 0.9743 -0.2253 0.0 -0.0503 0.0172 0.0331 -6.747 2.305 4.442 -2.407 0.822 1.585 -2.251 0.769 1.482 10 C 13 0.465 0.8853 -0.0 0.8853 -0.465 -0.0 0.0 0.0 1.0 -0.1022 -0.0912 0.1935 -13.719 -12.241 25.961 -4.895 -4.368 9.263 -4.576 -4.083 8.66 11 C 13 0.4031 0.9152 0.0 0.9152 -0.4031 0.0 -0.0 -0.0 1.0 -0.0766 -0.0633 0.1399 -10.281 -8.489 18.77 -3.669 -3.029 6.698 -3.429 -2.832 6.261 12 C 13 0.999 0.0448 -0.0 0.0 0.0 1.0 -0.0448 0.999 -0.0 -0.012 -0.0035 0.0155 -6.421 -1.846 8.267 -2.291 -0.659 2.95 -2.142 -0.616 2.757 13 H 1 0.999 -0.0448 0.0 -0.0 0.0 1.0 0.0448 0.999 -0.0 -0.012 -0.0035 0.0155 -6.421 -1.846 8.267 -2.291 -0.659 2.95 -2.142 -0.616 2.758 14 H 1 0.2966 0.955 0.0 0.0 -0.0 1.0 0.955 -0.2966 -1.0E-4 -0.0098 -0.003 0.0128 -5.244 -1.607 6.851 -1.871 -0.573 2.445 -1.749 -0.536 2.285 15 H 1 0.9941 -0.1086 -0.0 0.0 0.0 1.0 0.1086 0.9941 -1.0E-4 -0.0104 -0.004 0.0144 -5.53 -2.142 7.672 -1.973 -0.764 2.737 -1.845 -0.714 2.559 16 H 1 0.9941 0.1086 -0.0 0.0 0.0 1.0 -0.1086 0.9941 -0.0 -0.0104 -0.004 0.0144 -5.53 -2.142 7.672 -1.973 -0.764 2.737 -1.845 -0.714 2.559 17 H 1 -0.2966 0.955 -0.0 -0.0 -0.0 1.0 0.955 0.2966 0.0 -0.0098 -0.003 0.0128 -5.244 -1.607 6.851 -1.871 -0.573 2.444 -1.749 -0.536 2.285 18 H 1 -0.0 1.0 0.0 1.0 0.0 -0.0 0.0 -0.0 1.0 -0.1842 -0.1811 0.3653 -7.104 -6.983 14.088 -2.535 -2.492 5.027 -2.37 -2.329 4.699 19 N 14 0.0000 0.3573 -0.0000 0.3573 78.6065 -32.8304 -72.6203 0.0000 0.0000 -0.0001 87.5546 -23.8823 -63.6723 0.0000 0.0000 -0.0001 -0.0000 10.3064 -0.0002 0.0000 -31.6892 -0.0013 -0.0000 -0.2390 -0.0001 0.0002 -241.5758 -410.3967 -68.3994 0.0001 -0.0019 -0.0000 -0.0024 -0.0001 -0.0002 -172.6417 -438.4264 -120.0560 0.0017 0.0006 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -568.8887151 0.766129 0. 0.750227 5.786E-9 3.192E-5 43.8158092,3.5222362,-47.3380453,36.1962431,0.2144238,-0.0055126 C01 [X(C12H6N2)] 0.0712433 -0.1211942 0.0005385 -0.000034172 0.000002777 -0.000001445 0.000016424 -0.000044620 -0.000000597 0.000003334 -0.000074540 -0.000000511 0.000063307 -0.000039421 0.000007543 0.000031110 -0.000035680 -0.000005148 0.000014069 0.000031519 -0.000003654 -0.000066387 0.000041845 0.000007693 0.000039538 -0.000073509 -0.000004936 -0.000022382 0.000063608 -0.000002674 -0.000044483 0.000050523 -0.000002495 0.000044905 -0.000070211 -0.000000584 -0.000004469 0.000078602 0.000001765 0.000009213 0.000012375 0.000000478 -0.000015418 -0.000001993 0.000001351 -0.000000615 -0.000016317 -0.000000774 0.000002672 0.000019312 -0.000000142 -0.000018219 0.000007186 -0.000000146 0.000014660 -0.000007273 0.000000118 -0.000038263 0.000065041 0.000000525 0.000005177 -0.000009222 0.000003633 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:1.3297,1.6966,-.0038;.9957,.4103,-.0017;-.4723,.3948,-.0066;-2.426,-.7537,-.0103;-3.1535,-2.0289,-.0095;-4.4399,-1.6951,-.0146;-5.3698,-.7335,-.0202;-4.6072,.4868,-.0206;-3.178,.491,-.0158;-1.1942,1.6572,-.0121;-.4954,2.904,-.0129;.9417,2.9768,-.0083;1.6192,-.4907,.0026;-2.6695,-3.0119,-.0055;-6.4637,-.7901,-.0237;-5.1685,1.4258,-.0248;-1.0428,3.8511,-.0171;1.5232,3.9051,-.0087;-1.0941,-.7835,-.0057;-2.5388,1.674,-.0167; Gaussian 16 GINC-BELVIS15 ZGHIDA phenazine-H2.b3.q3.m2 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:1.3297,1.6966,-.0038;.9957,.4103,-.0017;-.4723,.3948,-.0066;-2.426,-.7537,-.0103;-3.1535,-2.0289,-.0095;-4.4399,-1.6951,-.0146;-5.3698,-.7335,-.0202;-4.6072,.4868,-.0206;-3.178,.491,-.0158;-1.1942,1.6572,-.0121;-.4954,2.904,-.0129;.9417,2.9768,-.0083;1.6192,-.4907,.0026;-2.6695,-3.0119,-.0055;-6.4637,-.7901,-.0237;-5.1685,1.4258,-.0248;-1.0428,3.8511,-.0171;1.5232,3.9051,-.0087;-1.0941,-.7835,-.0057;-2.5387,1.674,-.0167; phenazine-H2.b3.q3.m2 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 8 15 9 16 20 11 20 12 17 18 1.329 1.3377 1.468 1.0957 1.4542 1.3323 1.468 1.4542 1.3323 1.329 1.0957 1.3377 1.4389 1.0954 1.4292 1.094 1.3447 1.4292 1.3447 1.4389 1.094 1.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 148.5812 105.1604 130.7581 124.0815 119.1595 118.4241 122.4163 119.1596 118.424 122.4164 105.1603 124.0814 130.7583 148.5812 103.9589 131.072 124.9692 122.1724 117.1243 120.7033 120.9676 120.4817 118.5507 120.9676 120.4817 118.5507 122.1725 120.7032 117.1243 103.9588 131.0721 124.9692 116.5407 117.6632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 14 5 5 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 7 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.0028 179.9955 0.0035 -179.9978 0.0 179.9994 -179.9984 0.0009 0.0006 179.9994 -179.9987 0.0001 179.9999 -0.0008 0.0024 179.9982 179.9993 -0.0049 -0.0026 179.9986 -179.9994 0.0018 -179.9969 -0.0001 0.0046 -179.9908 -0.0088 179.9969 0.0059 -179.9959 -179.9994 -0.0012 -0.0022 179.9966 179.9996 -0.0015 -0.0024 179.9987 0.0003 -180.0 -179.9985 0.0012 0.0016 -179.9996 -0.0016 179.9997 179.9987 -0.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00501 0.00508 0.01087 0.01090 0.01429 0.01440 0.01665 0.01684 0.02097 0.02208 0.02371 0.02567 0.02629 0.02757 0.02849 0.03520 0.03691 0.05785 0.06673 0.08538 0.08730 0.10713 0.10902 0.12149 0.12316 0.14367 0.16227 0.16708 0.18980 0.19001 0.19762 0.21273 0.21789 0.23055 0.24089 0.26934 0.30430 0.30946 0.32879 0.34200 0.34241 0.34382 0.34567 0.34717 0.34764 0.37000 0.42862 0.44905 0.46092 0.48129 0.50252 0.53360 0.53641 0.57110 Angle between quadratic step and forces= 32.32 degrees. 1 2 0.00021137 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.51148 2.52791 2.77418 2.07058 2.74803 2.51768 2.77419 2.74803 2.51768 2.51148 2.07059 2.52792 2.71915 2.06992 2.70089 2.06739 2.54114 2.70089 2.54114 2.71915 2.06739 2.06992 2.59323 1.83540 2.28216 2.16563 2.07973 2.06689 2.13657 2.07973 2.06689 2.13657 1.83539 2.16563 2.28216 2.59323 1.81442 2.28764 2.18112 2.13231 2.04420 2.10667 2.11128 2.10280 2.06910 2.11128 2.10280 2.06910 2.13231 2.10667 2.04420 1.81442 2.28764 2.18112 2.03402 2.05361 -0.00005 3.14151 0.00006 -3.14155 0.00000 3.14158 -3.14157 0.00002 0.00001 3.14158 -3.14157 0.00000 3.14159 -0.00001 0.00004 3.14156 3.14158 -0.00009 -0.00005 3.14157 -3.14158 0.00003 -3.14154 -0.00000 0.00008 -3.14143 -0.00015 3.14154 0.00010 -3.14152 -3.14158 -0.00002 -0.00004 3.14153 3.14159 -0.00003 -0.00004 3.14157 0.00001 -3.14159 -3.14157 0.00002 0.00003 -3.14159 -0.00003 3.14159 3.14157 -0.00000 0.00003 0.00002 0.00002 -0.00000 0.00004 -0.00004 0.00002 0.00004 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00004 0.00003 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00004 0.00000 0.00004 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.00001 -0.00001 0.00014 -0.00011 0.00001 0.00014 -0.00011 0.00008 -0.00001 0.00003 -0.00002 -0.00000 -0.00004 0.00006 -0.00005 -0.00004 -0.00005 -0.00002 0.00006 -0.00000 0.00025 0.00000 -0.00026 0.00026 -0.00015 0.00021 -0.00006 -0.00015 0.00022 -0.00006 0.00000 0.00026 -0.00026 0.00025 -0.00034 0.00002 0.00032 0.00026 -0.00000 -0.00025 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00026 -0.00025 -0.00000 -0.00034 0.00002 0.00032 0.00010 -0.00002 0.00005 0.00008 -0.00006 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00009 0.00005 0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00008 -0.00016 0.00015 0.00005 -0.00010 -0.00007 -0.00001 0.00002 0.00004 0.00006 0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00008 0.00004 0.00001 -0.00001 0.00014 -0.00011 0.00001 0.00014 -0.00011 0.00008 -0.00001 0.00003 -0.00002 -0.00000 -0.00004 0.00006 -0.00005 -0.00004 -0.00005 -0.00002 0.00006 -0.00000 0.00025 0.00000 -0.00026 0.00026 -0.00015 0.00021 -0.00006 -0.00015 0.00022 -0.00006 0.00000 0.00026 -0.00026 0.00025 -0.00034 0.00002 0.00032 0.00026 -0.00000 -0.00025 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00026 -0.00025 -0.00000 -0.00034 0.00002 0.00032 0.00010 -0.00002 0.00005 0.00008 -0.00006 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00009 0.00005 0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00008 -0.00016 0.00015 0.00005 -0.00010 -0.00007 -0.00001 0.00002 0.00004 0.00006 0.00001 0.00003 0.00004 0.00002 -0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 2.51156 2.52795 2.77420 2.07058 2.74817 2.51757 2.77420 2.74817 2.51757 2.51156 2.07058 2.52795 2.71913 2.06992 2.70085 2.06745 2.54109 2.70085 2.54109 2.71913 2.06745 2.06992 2.59348 1.83540 2.28190 2.16589 2.07957 2.06711 2.13651 2.07957 2.06711 2.13651 1.83540 2.16589 2.28190 2.59348 1.81408 2.28766 2.18144 2.13257 2.04420 2.10642 2.11126 2.10282 2.06910 2.11126 2.10282 2.06910 2.13257 2.10642 2.04420 1.81408 2.28766 2.18144 2.03412 2.05359 -0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000016 0.000992 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.320506e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 8 15 9 16 20 11 20 12 17 18 1.329 1.3377 1.468 1.0957 1.4542 1.3323 1.468 1.4542 1.3323 1.329 1.0957 1.3377 1.4389 1.0954 1.4292 1.094 1.3447 1.4292 1.3447 1.4389 1.094 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 148.5812 105.1604 130.7581 124.0815 119.1595 118.4241 122.4163 119.1596 118.424 122.4164 105.1603 124.0814 130.7583 148.5812 103.9589 131.072 124.9692 122.1724 117.1243 120.7033 120.9676 120.4817 118.5507 120.9676 120.4817 118.5507 122.1725 120.7032 117.1243 103.9588 131.0721 124.9692 116.5407 117.6632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 14 5 5 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 7 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 -0.0028 179.9955 0.0035 -179.9978 0.0 -180.0006 -179.9984 0.0009 0.0006 179.9994 180.0013 0.0001 -180.0001 -0.0008 0.0024 179.9982 179.9993 -0.0049 -0.0026 -180.0014 -179.9994 0.0018 180.0031 -0.0001 0.0046 -179.9908 -0.0088 179.9969 0.0059 -179.9959 -179.9994 -0.0012 -0.0022 179.9966 179.9996 -0.0015 -0.0024 179.9987 0.0003 -180.0 -179.9985 0.0012 0.0016 -179.9996 -0.0016 179.9997 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 240 A 240 A 240 434 240 45 44 754.1096457373 20 20 20 1.00e+00 60 F 0.000000 1.329019 0.000000 2.223039 1.468035 0.000000 4.484410 3.614281 2.266347 0.000000 5.829091 4.812989 3.614282 1.468037 0.000000 6.692723 5.829090 4.484410 2.223039 1.329019 0.000000 7.126623 6.467406 5.025801 2.943828 2.567126 1.337716 0.000000 6.058949 5.603409 4.135955 2.509250 2.905459 2.188286 1.438912 0.000000 4.666135 4.174424 2.707398 1.454194 2.519951 2.524182 2.510644 1.429249 0.000000 2.524181 2.519950 1.454193 2.707398 4.174425 4.666135 4.811557 3.608158 2.301204 0.000000 2.188284 2.905457 2.509249 4.135955 5.603410 6.058950 6.082003 4.769699 3.608158 1.429249 0.000000 1.337715 2.567125 2.943829 5.025801 6.467408 7.126624 7.321277 6.082003 4.811558 2.510645 1.438912 0.000000 2.206421 1.095706 2.271223 4.053781 5.014415 6.177656 6.993212 6.302673 4.896586 3.539557 3.999406 3.533118 0.000000 6.177655 5.014414 4.053780 2.271224 1.095706 2.206422 3.533120 3.999408 3.539558 4.896586 6.302672 6.993212 4.974826 0.000000 8.180527 7.555330 6.107457 4.037811 3.534393 2.216907 1.095356 2.253205 3.526633 5.810095 7.019043 8.308402 8.088430 4.396844 0.000000 6.503931 6.247336 4.808126 3.503102 3.999386 3.204826 2.168582 1.094014 2.199173 3.981147 4.901411 6.304057 7.053144 5.092954 2.566613 0.000000 3.204824 3.999384 3.503102 4.808125 6.247337 6.503932 6.304056 4.901411 3.981146 2.199173 1.094014 2.168582 5.092952 7.053143 7.136313 4.785828 0.000000 2.216907 3.534393 4.037812 6.107458 7.555332 8.180528 8.308402 7.019043 5.810095 3.526634 2.253205 1.095356 4.396842 8.088430 9.264741 7.136313 2.566612 0.000000 3.467813 2.406681 1.332300 1.332300 2.406681 3.467812 4.276018 3.735732 2.442720 2.442720 3.735732 4.276019 2.729022 2.729021 5.369619 4.634912 4.634912 5.369620 0.000000 3.868544 3.753583 2.430391 2.430391 3.753584 3.868545 3.716290 2.384978 1.344711 1.344711 2.384978 3.716290 4.687738 4.687738 4.634344 2.641504 2.641503 4.634344 2.850723 0.000000 C12H6N2(3+,2) 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:-3.3464,.5786,0;-2.4065,1.5183,0;-1.1332,.7877,0;1.1332,.7877,0;2.4065,1.5183,0;3.3464,.5786,0;3.6606,-.7216,0;2.3848,-1.3871,0;1.1506,-.6664,0;-1.1506,-.6664,0;-2.3849,-1.3871,0;-3.6606,-.7216,0;-2.4874,2.611,0;2.4874,2.611,0;4.6324,-1.2272,0;2.3929,-2.4811,0;-2.3929,-2.4811,0;-4.6324,-1.2272,0;0,1.4883,0;0,-1.3624,0; 2.1620318 0.5075570 0.4110574 1 -568.888715129 0.7661 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=844965977. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.76D-14 1.59D-09 XBig12= 4.02D+03 5.65D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.76D-14 1.59D-09 XBig12= 5.28D+02 6.14D+00. 60 vectors produced by pass 2 Test12= 2.76D-14 1.59D-09 XBig12= 2.59D+01 1.01D+00. 60 vectors produced by pass 3 Test12= 2.76D-14 1.59D-09 XBig12= 2.20D-01 1.06D-01. 60 vectors produced by pass 4 Test12= 2.76D-14 1.59D-09 XBig12= 2.23D-03 8.60D-03. 60 vectors produced by pass 5 Test12= 2.76D-14 1.59D-09 XBig12= 8.00D-06 2.81D-04. 58 vectors produced by pass 6 Test12= 2.76D-14 1.59D-09 XBig12= 2.94D-08 2.15D-05. 32 vectors produced by pass 7 Test12= 2.76D-14 1.59D-09 XBig12= 1.85D-10 1.44D-06. 3 vectors produced by pass 8 Test12= 2.76D-14 1.59D-09 XBig12= 6.59D-13 7.55D-08. 2 vectors produced by pass 9 Test12= 2.76D-14 1.59D-09 XBig12= 3.33D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 63 vectors. Isotropic polarizability for W= 0.000000 168.55 Bohr**3. 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-0.0002 -172.6417 -438.4264 -120.0560 0.0017 0.0006 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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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) 0 2-A -568.8887151 0.766129 0. 0.750227 3.381E-9 3.193E-5 0.1357064 0.1457671 43.8157924,3.522244,-47.3380365,36.1962252,0.214424,-0.005513 C01 [X(C12H6N2)] 0.0712457 -0.1211926 0.0005386 0.7780396 0.0574134 0.0015096 0.8968786 1.0815363 0.001005 -0.0005638 -0.0017974 0.2818558 0.1023018 0.0161222 -0.0001314 -0.3324057 -0.4051954 0.000221 0.0007251 0.0013819 0.1311658 -0.6059061 -0.3946729 -0.0015841 -0.7403062 -0.3220237 -0.0012651 -0.0007552 -0.0001303 0.1632842 -0.8714804 -0.5924845 -0.0019969 -0.2468511 -0.0564465 -0.0002792 -0.0027768 -0.001399 0.16328 -0.4195482 -0.0419301 -0.0017286 0.3065968 0.1166676 0.0010474 -0.0025908 -0.0001039 0.1311592 1.4152591 0.5421845 0.0024284 -0.2972738 0.4442979 -0.001386 0.0044957 0.0013832 0.281864 0.1402714 -0.0869081 0.0001739 1.4529039 0.390152 0.0042662 -0.0036624 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0.000065096 0.000000513 0.000005240 -0.000009239 0.000003650 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:1.3297,1.6966,-.0038;.9957,.4103,-.0017;-.4723,.3948,-.0066;-2.426,-.7537,-.0103;-3.1535,-2.0289,-.0095;-4.4399,-1.6951,-.0146;-5.3698,-.7335,-.0202;-4.6072,.4868,-.0206;-3.178,.491,-.0158;-1.1942,1.6572,-.0121;-.4954,2.904,-.0129;.9417,2.9768,-.0083;1.6192,-.4907,.0026;-2.6695,-3.0119,-.0055;-6.4637,-.7901,-.0237;-5.1685,1.4258,-.0248;-1.0428,3.8511,-.0171;1.5232,3.9051,-.0087;-1.0941,-.7835,-.0057;-2.5388,1.674,-.0167; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 54 C1[X(C12H6N2)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.3297,1.6966,-.0038;.9957,.4103,-.0017;-.4723,.3948,-.0066;-2.426,-.7537,-.0103;-3.1535,-2.0289,-.0095;-4.4399,-1.6951,-.0146;-5.3698,-.7335,-.0202;-4.6072,.4868,-.0206;-3.178,.491,-.0158;-1.1942,1.6572,-.0121;-.4954,2.904,-.0129;.9417,2.9768,-.0083;1.6192,-.4907,.0026;-2.6695,-3.0119,-.0055;-6.4637,-.7901,-.0237;-5.1685,1.4258,-.0248;-1.0428,3.8511,-.0171;1.5232,3.9051,-.0087;-1.0941,-.7835,-.0057;-2.5387,1.674,-.0167; chk=phenazine-H2.b3.q3.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2.b3.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2.b3.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 45 44 754.1096457373 20 20 20 1.00e+00 60 F 0.000000 1.329019 0.000000 2.223039 1.468035 0.000000 4.484410 3.614281 2.266347 0.000000 5.829091 4.812989 3.614282 1.468037 0.000000 6.692723 5.829090 4.484410 2.223039 1.329019 0.000000 7.126623 6.467406 5.025801 2.943828 2.567126 1.337716 0.000000 6.058949 5.603409 4.135955 2.509250 2.905459 2.188286 1.438912 0.000000 4.666135 4.174424 2.707398 1.454194 2.519951 2.524182 2.510644 1.429249 0.000000 2.524181 2.519950 1.454193 2.707398 4.174425 4.666135 4.811557 3.608158 2.301204 0.000000 2.188284 2.905457 2.509249 4.135955 5.603410 6.058950 6.082003 4.769699 3.608158 1.429249 0.000000 1.337715 2.567125 2.943829 5.025801 6.467408 7.126624 7.321277 6.082003 4.811558 2.510645 1.438912 0.000000 2.206421 1.095706 2.271223 4.053781 5.014415 6.177656 6.993212 6.302673 4.896586 3.539557 3.999406 3.533118 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0.41827 0.42182 0.42782 0.42814 0.44598 0.46509 0.46650 0.47520 0.48729 0.48869 0.49544 0.51725 0.52151 0.52282 0.53999 0.54855 0.56434 0.56467 0.57138 0.57662 0.59426 0.61067 0.63356 0.64205 0.64793 0.66326 0.66800 0.68271 0.69255 0.69257 0.69617 0.72627 0.72896 0.73320 0.73329 0.73778 0.75145 0.75763 0.75828 0.77819 0.78746 0.79343 0.79765 0.80337 0.81026 0.83877 0.85773 0.86116 0.88351 0.89284 0.89409 0.90690 0.91219 0.91257 0.92188 0.93157 0.93750 0.94812 0.95389 0.96757 0.97253 0.97337 0.97590 0.98457 0.99048 0.99509 1.00433 1.01981 1.02281 1.02399 1.04392 1.05425 1.06008 1.07558 1.08490 1.08517 1.09318 1.09332 1.09429 1.11918 1.13700 1.14634 1.15212 1.17388 1.17673 1.20545 1.21744 1.22735 1.23343 1.23832 1.25316 1.26263 1.26306 1.26963 1.30074 1.33919 1.34390 1.34409 1.37331 1.38169 1.41240 1.42626 1.43111 1.43512 1.45364 1.45790 1.46673 1.47285 1.47476 1.50808 1.52261 1.52364 1.53679 1.54823 1.56745 1.57596 1.58614 1.60136 1.60910 1.60947 1.63735 1.63863 1.65126 1.65162 1.68717 1.71286 1.73527 1.73724 1.79198 1.79763 1.80340 1.80348 1.83151 1.83676 1.85645 1.87148 1.87813 1.92735 1.95070 1.95278 1.96659 1.98816 2.02094 2.02438 2.04662 2.05154 2.07084 2.08891 2.09017 2.11181 2.13200 2.15081 2.15085 2.16683 2.16713 2.18224 2.19494 2.19956 2.21563 2.22490 2.23378 2.26113 2.28010 2.28658 2.28707 2.30906 2.30953 2.31869 2.32146 2.32220 2.33610 2.33616 2.34810 2.37895 2.39339 2.39995 2.40665 2.40793 2.41335 2.42110 2.44517 2.46469 2.46862 2.49281 2.51308 2.52039 2.53075 2.53206 2.53392 2.55120 2.57640 2.58233 2.58686 2.59200 2.59451 2.61986 2.62266 2.66962 2.68223 2.68830 2.69527 2.69749 2.72241 2.72743 2.73677 2.74095 2.76784 2.76982 2.78115 2.79394 2.79694 2.80095 2.81153 2.81998 2.82590 2.83556 2.86152 2.87245 2.87506 2.88063 2.88827 2.90086 2.90937 2.91542 2.91965 2.95952 2.96000 2.97171 2.99707 3.00402 3.05222 3.05283 3.06246 3.06347 3.10530 3.10814 3.12604 3.12973 3.15022 3.17464 3.18071 3.19715 3.19808 3.21211 3.23002 3.24472 3.27630 3.27914 3.27940 3.29684 3.31585 3.36182 3.36765 3.37115 3.38146 3.42124 3.42420 3.46610 3.50210 3.53519 3.53534 3.54353 3.55440 3.59104 3.59206 3.60088 3.61052 3.62409 3.65215 3.65807 3.68089 3.72244 3.72746 3.73982 3.74116 3.77814 3.79459 3.84699 3.86648 3.88105 3.88628 3.89043 3.91208 3.93272 3.94414 3.94458 3.96199 3.97632 3.99695 3.99969 4.02149 4.02616 4.03922 4.10356 4.11201 4.12853 4.13131 4.13444 4.18643 4.20992 4.25255 4.26013 4.28002 4.33026 4.34613 4.35024 4.36514 4.36568 4.39493 4.44182 4.44659 4.45354 4.51920 4.53453 4.55754 4.59815 4.61438 4.63922 4.65413 4.76223 4.76285 4.84634 4.85799 5.07728 5.14797 5.19989 5.20839 5.28856 5.29146 5.33330 5.36600 5.42490 5.44182 5.46129 5.72510 5.81387 5.89578 6.04401 6.05398 6.36872 6.48814 6.49423 6.56430 6.56845 6.60039 6.61321 6.65069 6.65836 6.69774 6.70903 6.70937 6.71589 6.72645 6.75157 6.78129 6.79725 6.86510 6.86860 6.92831 6.93739 6.96004 6.98368 6.99313 7.02595 7.03254 7.03508 7.05441 7.09013 7.10918 7.11096 7.11871 7.11926 7.13366 7.13930 7.18251 7.19924 7.24097 7.24290 7.27244 7.29480 7.30499 7.31989 7.43153 7.43882 7.46893 7.54920 7.57565 7.63814 7.64773 7.67278 7.71784 7.77028 7.86566 7.91953 7.92088 7.92418 7.92750 7.94429 7.94499 7.96413 7.96565 7.98849 7.99562 8.03732 8.03936 8.10814 8.13499 8.19427 8.24219 8.28133 8.59227 8.63050 9.01379 9.02806 9.13014 9.15134 9.22541 9.23597 9.86015 9.92354 9.96522 10.09234 10.15896 10.25132 10.63387 10.74048 10.77474 11.18356 24.23220 24.34118 24.52538 24.57549 24.70567 24.71779 25.13631 25.14368 25.37468 25.38635 25.59767 25.60593 35.73002 35.88638 2-A. 0.0021 -0.0011 1.0 0.8843 -0.4668 -0.0024 0.4668 0.8843 -0.0 -0.0105 -0.0072 0.0177 -1.407 -0.965 2.372 -0.502 -0.344 0.846 -0.469 -0.322 0.791 1 C 13 0.7153 -0.6988 0.0 0.6988 0.7153 -0.0 0.0 0.0 1.0 -0.1254 -0.1214 0.2468 -16.83 -16.288 33.118 -6.005 -5.812 11.817 -5.614 -5.433 11.047 2 C 13 0.0 0.0 1.0 -0.2797 0.9601 0.0 0.9601 0.2797 -0.0 -0.0745 0.0296 0.0449 -10.003 3.977 6.025 -3.569 1.419 2.15 -3.337 1.327 2.01 3 C 13 -0.0 -0.0 1.0 0.2797 0.9601 0.0 0.9601 -0.2797 0.0 -0.0745 0.0296 0.0449 -10.003 3.977 6.025 -3.569 1.419 2.15 -3.337 1.327 2.01 4 C 13 0.7153 0.6988 0.0 -0.6988 0.7153 -1.0E-4 -0.0 0.0 1.0 -0.1254 -0.1214 0.2468 -16.83 -16.288 33.118 -6.005 -5.812 11.817 -5.614 -5.433 11.047 5 C 13 -0.0018 -8.0E-4 1.0 0.8843 0.4668 0.002 -0.4668 0.8843 -1.0E-4 -0.0105 -0.0072 0.0177 -1.407 -0.965 2.372 -0.502 -0.344 0.846 -0.469 -0.322 0.791 6 C 13 -0.382 0.9241 1.0E-4 0.9241 0.382 -0.0 0.0 -0.0 1.0 -0.0822 -0.068 0.1502 -11.028 -9.125 20.153 -3.935 -3.256 7.191 -3.678 -3.044 6.722 7 C 13 -0.4777 0.8785 -0.0 0.8785 0.4777 -0.0 0.0 1.0E-4 1.0 -0.11 -0.0987 0.2087 -14.763 -13.245 28.008 -5.268 -4.726 9.994 -4.924 -4.418 9.342 8 C 13 0.0 0.0 1.0 -0.2245 0.9745 -0.0 0.9745 0.2245 -0.0 -0.0536 0.0188 0.0348 -7.192 2.527 4.665 -2.566 0.902 1.665 -2.399 0.843 1.556 9 C 13 -0.0 -0.0 1.0 0.2245 0.9745 0.0 0.9745 -0.2245 0.0 -0.0536 0.0188 0.0348 -7.192 2.527 4.665 -2.566 0.902 1.665 -2.399 0.843 1.556 10 C 13 0.4777 0.8785 -0.0 0.8785 -0.4777 -0.0 0.0 0.0 1.0 -0.11 -0.0987 0.2087 -14.763 -13.245 28.008 -5.268 -4.726 9.994 -4.924 -4.418 9.342 11 C 13 0.382 0.9242 0.0 0.9242 -0.382 0.0 -0.0 -0.0 1.0 -0.0822 -0.068 0.1502 -11.028 -9.125 20.152 -3.935 -3.256 7.191 -3.678 -3.044 6.722 12 C 13 0.999 0.0441 -0.0 0.0 0.0 1.0 -0.0441 0.999 -0.0 -0.0125 -0.0033 0.0158 -6.684 -1.745 8.428 -2.385 -0.623 3.007 -2.229 -0.582 2.811 13 H 1 0.999 -0.0441 1.0E-4 -0.0 0.0 1.0 0.0441 0.999 -0.0 -0.0125 -0.0033 0.0158 -6.684 -1.745 8.428 -2.385 -0.623 3.007 -2.229 -0.582 2.811 14 H 1 0.3024 0.9532 0.0 1.0E-4 -0.0 1.0 0.9532 -0.3024 -1.0E-4 -0.01 -0.0029 0.0129 -5.355 -1.525 6.88 -1.911 -0.544 2.455 -1.786 -0.509 2.295 15 H 1 0.9944 -0.1053 -0.0 0.0 1.0E-4 1.0 0.1053 0.9944 -1.0E-4 -0.0107 -0.0038 0.0145 -5.716 -2.046 7.762 -2.04 -0.73 2.77 -1.907 -0.682 2.589 16 H 1 0.9944 0.1053 -0.0 0.0 0.0 1.0 -0.1053 0.9944 -0.0 -0.0107 -0.0038 0.0145 -5.716 -2.046 7.762 -2.04 -0.73 2.77 -1.907 -0.682 2.589 17 H 1 -0.3024 0.9532 -0.0 -0.0 -0.0 1.0 0.9532 0.3024 0.0 -0.01 -0.0029 0.0129 -5.355 -1.525 6.88 -1.911 -0.544 2.455 -1.786 -0.509 2.295 18 H 1 -0.0 1.0 0.0 1.0 0.0 -0.0 0.0 -0.0 1.0 -0.2013 -0.1963 0.3976 -7.764 -7.57 15.335 -2.77 -2.701 5.472 -2.59 -2.525 5.115 19 N 14 0.0000 0.3709 -0.0000 0.3709 79.3794 -32.8523 -72.5983 -0.0000 0.0000 -0.0001 88.0698 -24.1619 -63.9079 -0.0000 0.0000 -0.0001 0.0002 10.3860 -0.0002 0.0001 -31.1954 -0.0013 0.0000 -0.2112 -0.0000 0.0002 -225.8952 -415.5640 -70.3848 -0.0000 -0.0022 -0.0000 -0.0023 -0.0001 -0.0002 -172.0435 -437.1369 -120.2206 0.0020 0.0006 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ZGHIDA 2020-01-27T00:00:00.000 0 phenazine-H2.b3.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-569.0432641 S2=0.766425 S2-1=0. S2A=0.750235 RMSD=8.998e-09 Dipole=0.0739406,-0.1258127,0.000559 Quadrupole=44.0471016,3.4661372,-47.5132388,36.4543909,0.2151573,-0.0049591 PG=C01 [X(C12H6N2)] 0 1.3297064903 1.6966316827 -0.0037804239 0 0.9956613535 0.4102798685 -0.0017058791 0 -0.4722842509 0.3948162632 -0.0065751502 0 -2.4260404034 -0.7537262249 -0.010267281 0 -3.1534855777 -2.0288553788 -0.0094795059 0 -4.4399085139 -1.6951181948 -0.0146013735 0 -5.3697817525 -0.7334593798 -0.0201726228 0 -4.6071937513 0.4867563612 -0.0206012848 0 -3.1779586777 0.4909692141 -0.0158498769 0 -1.1941528527 1.6571765965 -0.012120471 0 -0.4953644596 2.9039515142 -0.0128903589 0 0.9416932588 2.9768294488 -0.0082871908 0 1.6191784392 -0.4907087134 0.0025892215 0 -2.6694835477 -3.0118602066 -0.005460701 0 -6.4636651647 -0.7901296138 -0.0236890212 0 -5.1685480196 1.4257612363 -0.0247873438 0 -1.0428141343 3.8511301491 -0.0170697222 0 1.5232173773 3.9050717715 -0.0086618848 0 -1.094080671 -0.7834844276 -0.0057439115 0 -2.5387501422 1.6740414336 -0.0166692181