Gaussian 16 GINC-CIBELES2-192 ZGHIDA phenazine.q1.m4 EM64L-G16RevB.01 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 48 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C12H8N2)] C1[X(C12H8N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 1 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/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;1.5573,-.4403,.0066;-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.q1.m4.gjf-207843/Gau-32499.inp" -scrdir="/temporal/zghida/phenazine.q1.m4.gjf-207843/" chk=phenazine.q1.m4.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine.q1.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.3646 1.4258 1.1 1.4328 1.1005 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|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 A37 A38 2 2 12 1 1 3 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 2 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 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.4489 120.9732 118.5779 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 120.9594 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|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 D53 D54 D55 D56 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 19 1 1 1 1 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 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 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 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 -179.854 179.9717 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 767.9790714047 22 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01676 0.01679 0.01688 0.01688 0.01689 0.01695 0.01703 0.01966 0.01967 0.01972 0.01979 0.02119 0.02119 0.02140 0.02140 0.02223 0.02233 0.02340 0.02343 0.12849 0.15926 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.19188 0.22000 0.22000 0.22604 0.22857 0.24436 0.24469 0.25000 0.25000 0.31393 0.33629 0.33630 0.33632 0.33669 0.33681 0.33682 0.33683 0.34606 0.35756 0.38565 0.38610 0.40218 0.40724 0.41104 0.41156 0.42737 0.44990 0.45368 0.45768 0.49855 0.49867 0.51345 0.53217 -1.93873090e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 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 D53 D54 D55 D56 2.67392 2.60887 2.04864 2.64575 2.04928 2.80178 2.52283 2.64575 2.80178 2.52283 2.67393 2.04928 2.60887 2.04864 2.67393 2.04864 2.64575 2.04928 2.52283 2.64575 2.52283 2.67393 2.04928 2.04864 2.10061 2.07676 2.10581 2.11762 2.10970 2.05587 2.06496 2.16347 2.05475 2.06496 2.16348 2.05475 2.11762 2.05587 2.10969 2.10061 2.07677 2.10581 2.10061 2.10582 2.07676 2.11762 2.10970 2.05587 2.06496 2.05475 2.16348 2.06496 2.05475 2.16348 2.11762 2.05588 2.10969 2.10061 2.10581 2.07676 2.17369 2.17369 -0.00004 3.14142 3.14153 -0.00020 0.00006 -3.14154 -3.14151 0.00009 -0.00001 3.14156 -3.14147 0.00011 0.00003 -3.14152 -3.14154 0.00009 -3.14155 0.00002 0.00008 -3.14145 3.14157 0.00004 -0.00004 -3.14156 -3.14154 0.00013 3.14157 -0.00013 -0.00011 3.14151 3.14142 -0.00015 0.00009 -3.14150 -3.14152 0.00007 -0.00006 3.14147 3.14154 -0.00013 0.00003 3.14155 -3.14149 0.00002 -0.00002 -3.14154 -0.00001 -3.14149 3.14154 0.00006 -0.00009 3.14155 -0.00003 3.14156 3.14144 -0.00015 -0.00031 0.00026 0.00004 -0.00008 0.00007 0.00021 -0.00013 -0.00007 0.00021 -0.00013 -0.00031 0.00007 0.00026 0.00004 -0.00031 0.00004 -0.00008 0.00007 -0.00013 -0.00008 -0.00013 -0.00031 0.00007 0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00005 -0.00003 0.00005 0.00039 0.00007 -0.00003 0.00039 0.00007 -0.00002 0.00005 -0.00006 0.00005 -0.00002 0.00005 -0.00003 0.00005 0.00007 -0.00003 0.00007 -0.00002 0.00005 0.00005 0.00002 -0.00006 0.00004 0.00005 -0.00016 0.00011 -0.00008 0.00017 -0.00009 -0.00008 0.00017 -0.00009 0.00005 0.00011 -0.00016 0.00002 -0.00006 0.00004 0.00002 0.00004 -0.00006 0.00005 -0.00016 0.00011 -0.00008 -0.00009 0.00017 -0.00008 -0.00009 0.00017 0.00005 0.00011 -0.00016 0.00002 0.00004 -0.00006 0.00019 0.00019 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 0.00065 0.00010 -0.00015 0.00019 0.00032 -0.00030 -0.00015 0.00032 -0.00030 -0.00065 0.00019 0.00066 0.00010 -0.00065 0.00010 -0.00015 0.00019 -0.00030 -0.00015 -0.00030 -0.00065 0.00019 0.00010 -0.00002 0.00025 -0.00023 0.00009 -0.00023 0.00014 -0.00006 -0.00015 0.00021 -0.00006 -0.00015 0.00021 0.00009 0.00014 -0.00022 -0.00002 0.00025 -0.00023 -0.00002 -0.00023 0.00026 0.00009 -0.00022 0.00014 -0.00006 0.00021 -0.00015 -0.00006 0.00021 -0.00015 0.00008 0.00014 -0.00022 -0.00002 -0.00023 0.00026 -0.00043 -0.00043 0.00001 0.00008 0.00004 0.00011 -0.00002 -0.00002 -0.00005 -0.00006 0.00001 -0.00003 -0.00006 -0.00010 -0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00007 -0.00007 -0.00008 -0.00001 -0.00002 0.00005 0.00003 -0.00000 -0.00002 0.00002 0.00007 0.00007 0.00006 0.00008 0.00007 -0.00005 -0.00006 -0.00004 -0.00005 0.00003 0.00004 0.00004 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00005 0.00001 -0.00005 0.00002 -0.00004 0.00004 0.00003 0.00001 0.00002 0.00007 0.00008 -0.00066 0.00059 0.00015 -0.00018 0.00023 0.00071 -0.00023 -0.00018 0.00071 -0.00023 -0.00067 0.00023 0.00059 0.00015 -0.00067 0.00015 -0.00018 0.00023 -0.00023 -0.00018 -0.00023 -0.00067 0.00023 0.00015 -0.00000 0.00019 -0.00019 0.00014 -0.00039 0.00025 -0.00014 0.00002 0.00012 -0.00014 0.00002 0.00012 0.00014 0.00025 -0.00039 -0.00000 0.00019 -0.00019 -0.00000 -0.00019 0.00020 0.00014 -0.00039 0.00025 -0.00014 0.00012 0.00002 -0.00014 0.00012 0.00001 0.00014 0.00025 -0.00038 -0.00000 -0.00019 0.00019 -0.00024 -0.00024 0.00001 0.00009 0.00004 0.00012 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 -0.00001 -0.00006 -0.00009 -0.00003 -0.00003 -0.00000 -0.00001 -0.00002 -0.00005 -0.00007 -0.00007 -0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00004 0.00000 0.00007 0.00008 0.00006 0.00008 0.00006 -0.00006 -0.00007 -0.00004 -0.00005 0.00004 0.00006 0.00005 0.00007 -0.00003 -0.00000 -0.00005 -0.00002 -0.00001 -0.00004 0.00001 -0.00005 0.00002 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00007 0.00007 2.67326 2.60947 2.04879 2.64557 2.04951 2.80250 2.52260 2.64557 2.80250 2.52260 2.67326 2.04951 2.60947 2.04879 2.67326 2.04879 2.64557 2.04951 2.52260 2.64557 2.52260 2.67326 2.04951 2.04879 2.10060 2.07696 2.10562 2.11776 2.10931 2.05612 2.06482 2.16349 2.05487 2.06482 2.16349 2.05487 2.11776 2.05612 2.10931 2.10060 2.07696 2.10562 2.10061 2.10563 2.07695 2.11776 2.10931 2.05612 2.06482 2.05487 2.16349 2.06482 2.05487 2.16349 2.11776 2.05612 2.10931 2.10061 2.10562 2.07696 2.17344 2.17344 -0.00003 3.14151 3.14156 -0.00008 0.00004 -3.14156 -3.14156 0.00003 0.00001 3.14155 -3.14153 0.00001 0.00001 -3.14156 -3.14154 0.00008 -3.14157 -0.00002 0.00000 -3.14153 3.14156 0.00003 0.00001 -3.14154 -3.14155 0.00008 3.14157 -0.00006 -0.00003 3.14157 3.14150 -0.00009 0.00004 -3.14157 -3.14156 0.00002 -0.00002 3.14152 3.14158 -0.00006 -0.00000 3.14155 -3.14155 0.00000 -0.00003 -3.14158 0.00000 -3.14154 3.14156 0.00002 -0.00005 3.14157 -0.00003 3.14157 3.14151 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000081 0.000925 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.693708e-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 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.415 1.3806 1.0841 1.4001 1.0844 1.4826 1.335 1.4001 1.4826 1.335 1.415 1.0844 1.3806 1.0841 1.415 1.0841 1.4001 1.0844 1.335 1.4001 1.335 1.415 1.0844 1.0841 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 A37 A38 2 2 12 1 1 3 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 2 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 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.3559 118.9898 120.6542 121.3305 120.8768 117.7928 118.3136 123.9579 117.7285 118.3136 123.958 117.7284 121.3305 117.7929 120.8766 120.3559 118.99 120.6541 120.356 120.6545 118.9895 121.3305 120.8767 117.7928 118.3134 117.7285 123.958 118.3135 117.7284 123.9581 121.3305 117.793 120.8765 120.356 120.6543 118.9897 124.543 124.543 -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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 D53 D54 D55 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 1 1 1 1 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 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 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 -0.0022 179.99 179.9963 -0.0116 0.0034 -179.9967 -179.995 0.0049 -0.0004 179.9984 -179.9928 0.006 0.0018 -179.9961 -179.9971 0.005 -179.9976 0.0013 0.0045 -179.992 179.9987 0.0022 -0.0023 -179.9982 -179.9968 0.0072 179.9985 -0.0073 -0.0061 179.9951 179.9903 -0.0086 0.0054 -179.9947 -179.9958 0.0041 -0.0032 179.9927 179.9969 -0.0072 0.0017 179.9973 -179.9944 0.0013 -0.0011 -179.9968 -0.0007 -179.9941 179.9971 0.0037 -0.0049 179.9973 -0.0019 179.9981 179.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 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1.64734 1.66073 1.70736 1.70872 1.71316 1.71497 1.71980 1.74231 1.74484 1.75922 1.77544 1.78580 1.79151 1.79409 1.82316 1.82775 1.83387 1.87452 1.88499 1.95144 1.95643 2.00886 2.01420 2.03066 2.06152 2.06418 2.11230 2.16150 2.17836 2.19371 2.19699 2.21307 2.22094 2.24332 2.24386 2.25740 2.26337 2.27452 2.27622 2.28207 2.31505 2.31895 2.33978 2.40763 2.40898 2.41015 2.42094 2.42266 2.43150 2.46913 2.48218 2.48802 2.49297 2.52829 2.53588 2.56789 2.57666 2.59804 2.62086 2.62412 2.70597 2.72225 2.78097 2.91540 2.92265 2.94578 3.01136 3.04756 3.05766 3.08769 3.08895 3.15530 3.16355 3.24582 3.29470 3.30819 3.35332 3.66378 3.68577 3.85869 3.91503 3.94855 3.97746 3.99021 3.99921 4.06628 4.24109 4.28633 4.28817 4.30764 4.57113 4.61995 4.71707 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0741 0.9972 2.0E-4 0.9972 0.0741 -0.0 0.0 -2.0E-4 1.0 -0.0607 -0.0549 0.1156 -8.141 -7.369 15.51 -2.905 -2.63 5.534 -2.715 -2.458 5.173 1 C 13 0.4698 0.8828 -1.0E-4 0.8828 -0.4698 1.0E-4 -1.0E-4 1.0E-4 1.0 -0.1719 -0.1067 0.2785 -23.063 -14.312 37.375 -8.229 -5.107 13.336 -7.693 -4.774 12.467 2 C 13 -0.0 1.0E-4 1.0 0.9575 -0.2885 0.0 0.2885 0.9575 -1.0E-4 -0.1398 -0.0336 0.1734 -18.759 -4.512 23.271 -6.694 -1.61 8.304 -6.257 -1.505 7.762 3 C 13 1.0E-4 -1.0E-4 1.0 0.9575 0.2885 -1.0E-4 -0.2885 0.9575 1.0E-4 -0.1398 -0.0336 0.1734 -18.759 -4.512 23.271 -6.694 -1.61 8.304 -6.257 -1.505 7.762 4 C 13 -0.4698 0.8828 1.0E-4 0.8828 0.4698 1.0E-4 -0.0 -1.0E-4 1.0 -0.1719 -0.1067 0.2785 -23.062 -14.312 37.375 -8.229 -5.107 13.336 -7.693 -4.774 12.467 5 C 13 0.0741 0.9973 -2.0E-4 0.9973 -0.0741 -1.0E-4 1.0E-4 2.0E-4 1.0 -0.0607 -0.0549 0.1156 -8.141 -7.37 15.511 -2.905 -2.63 5.535 -2.716 -2.458 5.174 6 C 13 -0.0741 0.9972 -2.0E-4 0.9972 0.0741 0.0 -0.0 2.0E-4 1.0 -0.0607 -0.0549 0.1156 -8.14 -7.369 15.51 -2.905 -2.63 5.534 -2.715 -2.458 5.173 7 C 13 0.4698 0.8828 0.0 0.8828 -0.4698 -1.0E-4 1.0E-4 -1.0E-4 1.0 -0.1719 -0.1067 0.2785 -23.063 -14.313 37.375 -8.229 -5.107 13.336 -7.693 -4.774 12.467 8 C 13 -0.0 -1.0E-4 1.0 0.9575 -0.2885 -0.0 0.2885 0.9575 1.0E-4 -0.1398 -0.0336 0.1734 -18.759 -4.512 23.271 -6.694 -1.61 8.304 -6.257 -1.505 7.762 9 C 13 -1.0E-4 1.0E-4 1.0 0.9575 0.2885 0.0 -0.2885 0.9575 -1.0E-4 -0.1398 -0.0336 0.1734 -18.758 -4.512 23.271 -6.693 -1.61 8.304 -6.257 -1.505 7.762 10 C 13 -0.4698 0.8828 -1.0E-4 0.8828 0.4698 -1.0E-4 0.0 1.0E-4 1.0 -0.1719 -0.1067 0.2785 -23.062 -14.312 37.375 -8.229 -5.107 13.336 -7.693 -4.774 12.467 11 C 13 0.0741 0.9973 2.0E-4 0.9973 -0.0741 0.0 -0.0 -2.0E-4 1.0 -0.0607 -0.0549 0.1156 -8.141 -7.37 15.511 -2.905 -2.63 5.535 -2.716 -2.458 5.174 12 C 13 0.386 0.9225 1.0E-4 0.0 -2.0E-4 1.0 0.9225 -0.386 -1.0E-4 -0.0105 -0.0069 0.0174 -5.608 -3.675 9.283 -2.001 -1.311 3.312 -1.871 -1.226 3.096 13 H 1 0.0083 0.0013 1.0 0.9898 0.1423 -0.0084 -0.1423 0.9898 -1.0E-4 -0.0127 -0.0125 0.0252 -6.76 -6.689 13.449 -2.412 -2.387 4.799 -2.255 -2.231 4.486 14 H 1 0.0073 -0.0011 1.0 0.9898 -0.1423 -0.0074 0.1423 0.9898 1.0E-4 -0.0127 -0.0125 0.0252 -6.76 -6.689 13.449 -2.412 -2.387 4.799 -2.255 -2.231 4.486 15 H 1 -0.386 0.9225 -1.0E-4 1.0E-4 1.0E-4 1.0 0.9225 0.386 -1.0E-4 -0.0105 -0.0069 0.0174 -5.608 -3.675 9.283 -2.001 -1.311 3.312 -1.871 -1.226 3.096 16 H 1 0.386 0.9225 -2.0E-4 0.0 2.0E-4 1.0 0.9225 -0.386 1.0E-4 -0.0105 -0.0069 0.0174 -5.608 -3.675 9.283 -2.001 -1.311 3.312 -1.871 -1.226 3.096 17 H 1 -0.0095 -0.0014 1.0 0.9898 0.1423 0.0096 -0.1423 0.9898 0.0 -0.0127 -0.0125 0.0252 -6.76 -6.689 13.449 -2.412 -2.387 4.799 -2.255 -2.231 4.486 18 H 1 -0.0083 0.0013 1.0 0.9898 -0.1423 0.0084 0.1423 0.9898 -1.0E-4 -0.0127 -0.0125 0.0252 -6.76 -6.689 13.449 -2.412 -2.387 4.799 -2.255 -2.231 4.486 19 H 1 -0.386 0.9225 1.0E-4 -0.0 -2.0E-4 1.0 0.9225 0.386 1.0E-4 -0.0105 -0.0069 0.0174 -5.608 -3.675 9.283 -2.001 -1.311 3.312 -1.871 -1.226 3.096 20 H 1 1.0 0.0 -0.0 -0.0 1.0 1.0E-4 0.0 -1.0E-4 1.0 -0.8662 0.2869 0.5793 -33.407 11.064 22.343 -11.921 3.948 7.973 -11.144 3.691 7.453 21 N 14 0.0000 -0.0000 -0.0001 0.0001 -20.2789 -59.9944 -79.8028 0.0000 -0.0000 -0.0000 33.0798 -6.6357 -26.4441 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 -0.0022 0.0000 -0.0000 -0.0002 -0.0023 -1959.8239 -571.9237 -78.4317 0.0002 -0.0041 0.0001 -0.0004 -0.0000 -0.0001 -435.7763 -540.4741 -131.2692 -0.0002 0.0008 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)|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)|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) 0 4-A -571.2584804 3.778446 0. 3.750379 5.479E-9 1.721E-4 17.010128,2.6500333,-19.6601613,12.9002619,0.0952844,-0.0145668 C01 [X(C12H8N2)] -0.0000046 -0.0000022 -0.0000375 -0.000031729 -0.000542202 0.000003929 -0.000019068 0.000332959 -0.000006696 0.000065931 -0.000262054 0.000003524 0.000198104 -0.000183825 0.000007649 -0.000282924 0.000177336 -0.000003195 0.000489675 -0.000236110 0.000004210 0.000031721 0.000543839 -0.000002073 0.000018738 -0.000333239 0.000001483 -0.000065678 0.000261555 -0.000004508 -0.000197363 0.000184166 -0.000000644 0.000282297 -0.000177728 0.000005248 -0.000489506 0.000236084 -0.000003420 0.000038358 0.000031708 -0.000003083 0.000065943 -0.000038761 0.000004578 0.000001876 -0.000076334 -0.000002556 -0.000046016 -0.000018240 0.000002487 -0.000038300 -0.000032265 -0.000002606 -0.000065888 0.000038734 0.000001664 -0.000002077 0.000076298 -0.000003096 0.000046457 0.000018034 0.000002185 -0.000011034 0.000016824 -0.000003550 0.000010484 -0.000016778 -0.000001531 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6513,1.7197,-.0018;.9611,.4845,-.0009;-.438,.4323,-.0058;-2.4754,-.7655,-.0098;-3.2015,-1.9626,-.0092;-4.6165,-1.9649,-.0142;-5.3161,-.7748,-.0198;-4.6259,.4605,-.0207;-3.2268,.5127,-.0159;-1.1894,1.7104,-.0119;-.4633,2.9075,-.0127;.9516,2.9099,-.0077;2.7354,1.7159,.0021;1.5021,-.4553,.0035;-2.6434,-2.8924,-.0046;-5.1403,-2.914,-.0136;-6.4002,-.7709,-.0236;-5.1669,1.4003,-.0252;-1.0214,3.8374,-.0171;1.4755,3.859,-.0085;-1.1419,-.7021,-.0052;-2.5229,1.647,-.0164; Gaussian 16 GINC-CIBELES2-192 ZGHIDA phenazine.q1.m4 EM64L-G16RevB.01 60 C1[X(C12H8N2)] 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 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6513,1.7197,-.0018;.9611,.4845,-.0009;-.438,.4323,-.0058;-2.4754,-.7655,-.0098;-3.2015,-1.9626,-.0092;-4.6165,-1.9649,-.0142;-5.3161,-.7748,-.0198;-4.6259,.4605,-.0207;-3.2268,.5127,-.0159;-1.1894,1.7104,-.0119;-.4633,2.9075,-.0127;.9516,2.9099,-.0077;2.7354,1.7159,.0021;1.5021,-.4553,.0035;-2.6434,-2.8924,-.0046;-5.1403,-2.914,-.0136;-6.4002,-.7709,-.0236;-5.1669,1.4003,-.0252;-1.0214,3.8374,-.0171;1.4755,3.859,-.0085;-1.1419,-.7021,-.0052;-2.5229,1.647,-.0164; phenazine.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.415 1.3806 1.0841 1.4001 1.0844 1.4826 1.335 1.4001 1.4826 1.335 1.415 1.0844 1.3806 1.0841 1.415 1.0841 1.4001 1.0844 1.335 1.4001 1.335 1.415 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 2 2 12 1 1 3 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 2 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 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.3559 118.9898 120.6542 121.3305 120.8768 117.7928 118.3136 123.9579 117.7285 118.3136 123.958 117.7284 121.3305 117.7929 120.8766 120.3559 118.99 120.6541 120.356 120.6545 118.9895 121.3305 120.8767 117.7928 118.3134 117.7285 123.958 118.3135 117.7284 123.9581 121.3305 117.793 120.8765 120.356 120.6543 118.9897 124.543 124.543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 D54 D55 D56 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 19 1 1 1 1 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 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 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 20 -0.0022 179.99 179.9963 -0.0116 0.0034 -179.9967 -179.995 0.0049 -0.0004 179.9984 -179.9928 0.006 0.0018 -179.9961 -179.9971 0.005 -179.9976 0.0013 0.0045 -179.992 179.9987 0.0022 -0.0023 -179.9982 -179.9968 0.0072 179.9985 -0.0073 -0.0061 179.9951 179.9903 -0.0086 0.0054 -179.9947 -179.9958 0.0041 -0.0032 179.9927 179.9969 -0.0072 0.0017 179.9973 -179.9944 0.0013 -0.0011 -179.9968 -0.0007 -179.9941 179.9971 0.0037 -0.0049 179.9973 -0.0019 179.9981 179.9913 -0.0086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00823 0.00992 0.01142 0.01263 0.01450 0.01499 0.01581 0.01637 0.01899 0.01996 0.02216 0.02224 0.02270 0.02489 0.02494 0.02500 0.02517 0.02553 0.02563 0.10763 0.10807 0.11104 0.11225 0.11521 0.12037 0.12313 0.12360 0.12370 0.14050 0.14666 0.16154 0.17590 0.17736 0.18222 0.18828 0.18900 0.20366 0.27398 0.27808 0.30076 0.31815 0.34603 0.35564 0.35979 0.36466 0.36686 0.36706 0.36751 0.36818 0.36840 0.36859 0.37354 0.37643 0.42995 0.46798 0.47518 0.48641 0.50602 0.51712 0.56837 Angle between quadratic step and forces= 28.49 degrees. 1 2 0.00024286 0.00000005 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 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 D53 D54 D55 D56 2.67392 2.60887 2.04864 2.64575 2.04928 2.80178 2.52283 2.64575 2.80178 2.52283 2.67393 2.04928 2.60887 2.04864 2.67393 2.04864 2.64575 2.04928 2.52283 2.64575 2.52283 2.67393 2.04928 2.04864 2.10061 2.07676 2.10581 2.11762 2.10970 2.05587 2.06496 2.16347 2.05475 2.06496 2.16348 2.05475 2.11762 2.05587 2.10969 2.10061 2.07677 2.10581 2.10061 2.10582 2.07676 2.11762 2.10970 2.05587 2.06496 2.05475 2.16348 2.06496 2.05475 2.16348 2.11762 2.05588 2.10969 2.10061 2.10581 2.07676 2.17369 2.17369 -0.00004 3.14142 3.14153 -0.00020 0.00006 -3.14154 -3.14151 0.00009 -0.00001 3.14156 -3.14147 0.00011 0.00003 -3.14152 -3.14154 0.00009 -3.14155 0.00002 0.00008 -3.14145 3.14157 0.00004 -0.00004 -3.14156 -3.14154 0.00013 3.14157 -0.00013 -0.00011 3.14151 3.14142 -0.00015 0.00009 -3.14150 -3.14152 0.00007 -0.00006 3.14147 3.14154 -0.00013 0.00003 3.14155 -3.14149 0.00002 -0.00002 -3.14154 -0.00001 -3.14149 3.14154 0.00006 -0.00009 3.14155 -0.00003 3.14156 3.14144 -0.00015 -0.00031 0.00026 0.00004 -0.00008 0.00007 0.00021 -0.00013 -0.00007 0.00021 -0.00013 -0.00031 0.00007 0.00026 0.00004 -0.00031 0.00004 -0.00008 0.00007 -0.00013 -0.00008 -0.00013 -0.00031 0.00007 0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00067 0.00010 -0.00011 0.00021 0.00066 -0.00024 -0.00010 0.00066 -0.00025 -0.00085 0.00021 0.00068 0.00010 -0.00085 0.00010 -0.00011 0.00021 -0.00024 -0.00010 -0.00024 -0.00085 0.00021 0.00010 -0.00004 0.00044 -0.00039 0.00024 -0.00036 0.00011 -0.00020 0.00011 0.00010 -0.00020 0.00010 0.00010 0.00024 0.00011 -0.00035 -0.00004 0.00043 -0.00039 -0.00004 -0.00040 0.00044 0.00024 -0.00035 0.00011 -0.00020 0.00010 0.00010 -0.00020 0.00010 0.00010 0.00024 0.00011 -0.00035 -0.00004 -0.00039 0.00044 -0.00020 -0.00020 0.00004 0.00017 0.00006 0.00020 -0.00006 -0.00006 -0.00009 -0.00009 0.00001 0.00003 -0.00012 -0.00011 -0.00003 -0.00007 -0.00005 -0.00009 -0.00004 -0.00002 -0.00008 -0.00014 0.00002 -0.00004 0.00004 -0.00003 -0.00005 -0.00013 0.00003 0.00013 0.00011 0.00009 0.00017 0.00015 -0.00009 -0.00009 -0.00007 -0.00007 0.00006 0.00013 0.00005 0.00013 -0.00003 0.00005 -0.00010 -0.00002 0.00002 -0.00006 0.00001 -0.00010 0.00005 -0.00006 0.00008 0.00005 0.00003 0.00003 0.00015 0.00015 -0.00085 0.00067 0.00010 -0.00011 0.00021 0.00066 -0.00024 -0.00010 0.00066 -0.00025 -0.00085 0.00021 0.00068 0.00010 -0.00085 0.00010 -0.00011 0.00021 -0.00024 -0.00010 -0.00024 -0.00085 0.00021 0.00010 -0.00004 0.00044 -0.00039 0.00024 -0.00036 0.00011 -0.00020 0.00010 0.00010 -0.00020 0.00010 0.00010 0.00024 0.00011 -0.00035 -0.00004 0.00043 -0.00039 -0.00004 -0.00040 0.00044 0.00024 -0.00035 0.00011 -0.00020 0.00010 0.00010 -0.00020 0.00010 0.00010 0.00024 0.00011 -0.00035 -0.00004 -0.00039 0.00044 -0.00020 -0.00020 0.00004 0.00017 0.00006 0.00020 -0.00006 -0.00006 -0.00009 -0.00009 0.00001 0.00003 -0.00012 -0.00011 -0.00003 -0.00007 -0.00005 -0.00009 -0.00004 -0.00002 -0.00008 -0.00014 0.00002 -0.00004 0.00004 -0.00003 -0.00005 -0.00013 0.00003 0.00013 0.00011 0.00009 0.00017 0.00015 -0.00009 -0.00009 -0.00007 -0.00007 0.00006 0.00013 0.00005 0.00013 -0.00003 0.00005 -0.00010 -0.00002 0.00002 -0.00006 0.00001 -0.00010 0.00005 -0.00006 0.00008 0.00005 0.00003 0.00003 0.00015 0.00015 2.67308 2.60955 2.04874 2.64565 2.04949 2.80244 2.52259 2.64565 2.80244 2.52259 2.67308 2.04949 2.60955 2.04874 2.67308 2.04874 2.64565 2.04949 2.52259 2.64565 2.52259 2.67308 2.04949 2.04874 2.10057 2.07720 2.10542 2.11786 2.10934 2.05598 2.06476 2.16358 2.05485 2.06476 2.16358 2.05485 2.11786 2.05598 2.10934 2.10057 2.07720 2.10542 2.10057 2.10542 2.07720 2.11786 2.10934 2.05598 2.06476 2.05485 2.16358 2.06476 2.05485 2.16358 2.11786 2.05598 2.10934 2.10057 2.10542 2.07720 2.17349 2.17349 -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 -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| 0.000314 0.000081 0.000899 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.097758e-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 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.415 1.3806 1.0841 1.4001 1.0844 1.4826 1.335 1.4001 1.4826 1.335 1.415 1.0844 1.3806 1.0841 1.415 1.0841 1.4001 1.0844 1.335 1.4001 1.335 1.415 1.0844 1.0841 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 A37 A38 2 2 12 1 1 3 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 2 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 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.3559 118.9898 120.6542 121.3305 120.8768 117.7928 118.3136 123.9579 117.7285 118.3136 123.958 117.7284 121.3305 117.7929 120.8766 120.3559 118.99 120.6541 120.356 120.6545 118.9895 121.3305 120.8767 117.7928 118.3134 117.7285 123.958 118.3135 117.7284 123.9581 121.3305 117.793 120.8765 120.356 120.6543 118.9897 124.543 124.543 -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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 D53 D54 D55 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 1 1 1 1 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 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 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 -0.0022 179.99 179.9963 -0.0116 0.0034 -179.9967 -179.995 0.0049 -0.0004 179.9984 -179.9928 0.006 0.0018 -179.9961 -179.9971 0.005 -179.9976 0.0013 0.0045 -179.992 179.9987 0.0022 -0.0023 -179.9982 -179.9968 0.0072 -180.0015 -0.0073 -0.0061 179.9951 179.9903 -0.0086 0.0054 -179.9947 -179.9958 0.0041 -0.0032 179.9927 179.9969 -0.0072 0.0017 179.9973 -179.9944 0.0013 -0.0011 180.0032 -0.0007 -179.9941 179.9971 0.0037 -0.0049 179.9973 -0.0019 179.9981 179.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 250 A 250 A 250 448 250 48 45 775.3754671493 22 22 22 1.00e+00 60 F 0.000000 1.414980 0.000000 2.454095 1.400072 0.000000 4.817261 3.656799 2.363426 0.000000 6.091680 4.828573 3.656798 1.400070 0.000000 7.270554 6.091682 4.817261 2.454095 1.414982 0.000000 7.400466 6.402263 5.025223 2.840677 2.425397 1.380556 0.000000 6.402264 5.587073 4.188017 2.475381 2.810736 2.425397 1.414981 0.000000 5.025223 4.188018 2.789982 1.482641 2.475381 2.840679 2.454096 1.400072 0.000000 2.840679 2.475382 1.482640 2.789984 4.188017 5.025224 4.817261 3.656800 2.363426 0.000000 2.425398 2.810736 2.475379 4.188017 5.587070 6.402263 6.091682 4.828575 3.656798 1.400070 0.000000 1.380557 2.425396 2.840676 5.025223 6.402260 7.400466 7.270555 6.091682 4.817260 2.454095 1.414981 0.000000 1.084093 2.159702 3.423129 5.771438 6.984052 8.221756 8.427893 7.467567 6.082382 3.924754 3.413483 2.146473 0.000000 2.180161 1.084433 2.133559 3.989669 4.939223 6.302078 6.825737 6.196131 4.827036 3.454693 3.895137 3.409926 2.496975 0.000000 6.302078 4.939225 3.989670 2.133558 1.084433 2.180161 3.409926 3.895137 3.454692 4.827038 6.196131 6.825737 7.082900 4.808861 0.000000 8.221757 6.984055 5.771439 3.423130 2.159706 1.084093 2.146471 3.413481 3.924753 6.082383 7.467567 8.427893 9.135758 7.082901 2.496977 0.000000 8.427891 7.467566 6.082380 3.924752 3.413484 2.146475 1.084093 2.159700 3.423128 5.771436 6.984051 8.221755 9.467964 7.908643 4.314402 2.486021 0.000000 6.825740 6.196133 4.827038 3.454692 3.895137 3.409927 2.180161 1.084433 2.133559 3.989671 4.939227 6.302081 7.908646 6.922479 4.979513 4.314398 2.496970 0.000000 3.409926 3.895137 3.454692 4.827041 6.196134 6.825743 6.302084 4.939231 3.989673 2.133559 1.084433 2.180159 4.314399 4.979513 6.922481 7.908648 7.082903 4.808870 0.000000 2.146474 3.413481 3.924751 6.082381 7.467564 8.427892 8.221756 6.984053 5.771437 3.423128 2.159702 1.084093 2.486020 4.314400 7.908643 9.467964 9.135755 7.082902 2.496970 0.000000 3.696902 2.414667 1.335023 1.335025 2.414668 3.696905 4.174814 3.672845 2.412972 2.412971 3.672842 4.174811 4.569439 2.655565 2.655568 4.569444 5.258718 4.541040 4.541040 5.258715 0.000000 4.174816 3.672846 2.412972 2.412972 3.672843 4.174813 3.696904 2.414668 1.335023 1.335025 2.414669 3.696905 5.258719 4.541040 4.541039 5.258717 4.569438 2.655568 2.655572 4.569441 2.724966 0.000000 C12H8N2(1+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6353,.6903,0;-2.4143,1.4054,.0001;-1.1817,.7413,0;1.1817,.7413,0;2.4143,1.4054,-.0001;3.6353,.6903,-.0001;3.6353,-.6903,0;2.4143,-1.4054,.0001;1.1817,-.7413,.0001;-1.1817,-.7413,0;-2.4143,-1.4054,-.0001;-3.6353,-.6903,-.0001;-4.5679,1.243,.0001;-2.4044,2.4898,0;2.4044,2.4898,0;4.5679,1.243,-.0002;4.5679,-1.243,.0001;2.4044,-2.4898,0;-2.4044,-2.4898,0;-4.5679,-1.243,-.0002;0,1.3625,0;0,-1.3625,0; 2.2237877 0.4642622 0.3840779 1 -571.258480391 3.7784 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=993063659. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.74D-14 1.45D-09 XBig12= 3.22D+03 4.79D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.74D-14 1.45D-09 XBig12= 5.38D+02 6.87D+00. 66 vectors produced by pass 2 Test12= 2.74D-14 1.45D-09 XBig12= 2.93D+01 1.91D+00. 66 vectors produced by pass 3 Test12= 2.74D-14 1.45D-09 XBig12= 1.91D-01 1.24D-01. 66 vectors produced by pass 4 Test12= 2.74D-14 1.45D-09 XBig12= 1.08D-03 6.85D-03. 66 vectors produced by pass 5 Test12= 2.74D-14 1.45D-09 XBig12= 4.91D-06 4.79D-04. 61 vectors produced by pass 6 Test12= 2.74D-14 1.45D-09 XBig12= 1.89D-08 1.87D-05. 27 vectors produced by pass 7 Test12= 2.74D-14 1.45D-09 XBig12= 7.74D-11 1.21D-06. 3 vectors produced by pass 8 Test12= 2.74D-14 1.45D-09 XBig12= 2.90D-13 9.02D-08. 2 vectors produced by pass 9 Test12= 2.74D-14 1.45D-09 XBig12= 7.96D-16 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 489 with 69 vectors. Isotropic polarizability for W= 0.000000 179.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.713 0.000 151.684 -0.000 0.000 43.688 755.485 0.001 369.846 0.000 -0.000 70.025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00251 0.04763 -0.03864 -0.03864 0.04762 0.00251 0.00251 0.04763 -0.03864 -0.03864 0.04762 0.00251 -0.00171 -0.00091 -0.00091 -0.00171 -0.00171 -0.00091 -0.00091 -0.00171 0.23683 0.23683 0.94131 17.84657 -14.47792 -14.47781 17.84630 0.94170 0.94129 17.84666 -14.47798 -14.47776 17.84623 0.94172 -2.54525 -1.35736 -1.35724 -2.54550 -2.54525 -1.35737 -1.35715 -2.54549 25.50642 25.50642 0.33588 6.36810 -5.16608 -5.16604 6.36800 0.33602 0.33588 6.36813 -5.16610 -5.16602 6.36798 0.33603 -0.90821 -0.48434 -0.48430 -0.90830 -0.90821 -0.48434 -0.48427 -0.90830 9.10133 9.10133 0.31399 5.95298 -4.82931 -4.82928 5.95289 0.31412 0.31398 5.95300 -4.82933 -4.82926 5.95286 0.31412 -0.84900 -0.45277 -0.45273 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53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.8588 97.8473 217.8897 240.4872 250.0542 345.0349 346.1468 418.3481 421.3966 479.7270 495.8688 503.3455 540.5963 546.9638 557.2201 580.9929 620.2474 652.8926 718.1719 740.5875 766.1162 789.0204 827.8269 847.3682 885.9380 917.3343 939.2512 943.9486 996.1302 1001.3594 1037.3339 1055.8291 1066.3012 1090.7060 1163.6886 1172.9119 1191.7608 1192.0105 1218.7362 1254.0143 1304.4434 1321.2828 1321.3630 1356.3927 1429.3295 1459.6410 1460.2342 1508.2172 1521.2860 1541.3066 1553.7917 1606.5158 3219.3615 3219.7555 3224.7587 3225.0365 3229.7750 3229.9224 3237.9169 3238.1798 5.7551 4.3171 6.5980 4.9062 6.7234 3.1120 3.3880 5.5176 6.7302 4.4869 4.4053 8.7274 3.8328 7.1155 2.1692 7.4142 8.5863 4.4174 7.0969 1.1522 1.2619 6.7331 5.7989 1.7575 1.3968 6.2226 1.3877 1.4297 1.3407 1.3360 2.3691 2.2792 2.0830 1.9582 4.5868 2.3834 1.5252 1.8839 2.4081 4.1040 1.6791 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6513,1.7197,-.0018;.9611,.4845,-.0009;-.438,.4323,-.0058;-2.4754,-.7655,-.0098;-3.2015,-1.9626,-.0092;-4.6165,-1.9649,-.0142;-5.3161,-.7748,-.0198;-4.6259,.4605,-.0207;-3.2268,.5127,-.0159;-1.1894,1.7104,-.0119;-.4633,2.9075,-.0127;.9516,2.9099,-.0077;2.7354,1.7159,.0021;1.5021,-.4553,.0035;-2.6434,-2.8924,-.0046;-5.1403,-2.914,-.0136;-6.4002,-.7709,-.0236;-5.1669,1.4003,-.0252;-1.0214,3.8374,-.0171;1.4755,3.859,-.0085;-1.1419,-.7021,-.0052;-2.5229,1.647,-.0164; Gaussian 16 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C12H8N2)] 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 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6513,1.7197,-.0018;.9611,.4845,-.0009;-.438,.4323,-.0058;-2.4754,-.7655,-.0098;-3.2015,-1.9626,-.0092;-4.6165,-1.9649,-.0142;-5.3161,-.7748,-.0198;-4.6259,.4605,-.0207;-3.2268,.5127,-.0159;-1.1894,1.7104,-.0119;-.4633,2.9075,-.0127;.9516,2.9099,-.0077;2.7354,1.7159,.0021;1.5021,-.4553,.0035;-2.6434,-2.8924,-.0046;-5.1403,-2.914,-.0136;-6.4002,-.7709,-.0236;-5.1669,1.4003,-.0252;-1.0214,3.8374,-.0171;1.4755,3.859,-.0085;-1.1419,-.7021,-.0052;-2.5229,1.647,-.0164; chk=phenazine.q1.m4.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine.q1.m4 Redundant internal coordinates found in file. (old form). 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-0.0111 -0.0061 0.0171 -5.917 -3.233 9.15 -2.111 -1.154 3.265 -1.974 -1.078 3.052 13 H 1 0.9915 0.1298 0.0014 -0.0014 -1.0E-4 1.0 -0.1298 0.9915 -1.0E-4 -0.0128 -0.012 0.0248 -6.845 -6.399 13.245 -2.443 -2.283 4.726 -2.283 -2.135 4.418 14 H 1 0.9915 -0.1298 0.0012 -0.0012 1.0E-4 1.0 0.1298 0.9915 1.0E-4 -0.0128 -0.012 0.0248 -6.845 -6.399 13.245 -2.443 -2.283 4.726 -2.283 -2.135 4.418 15 H 1 -0.3922 0.9199 -1.0E-4 1.0E-4 1.0E-4 1.0 0.9199 0.3922 -1.0E-4 -0.0111 -0.0061 0.0171 -5.917 -3.233 9.15 -2.111 -1.154 3.265 -1.974 -1.078 3.052 16 H 1 0.3922 0.9199 -2.0E-4 -0.0 2.0E-4 1.0 0.9199 -0.3922 1.0E-4 -0.0111 -0.0061 0.0171 -5.917 -3.233 9.15 -2.111 -1.154 3.265 -1.974 -1.078 3.052 17 H 1 0.9915 0.1298 -0.0016 0.0016 2.0E-4 1.0 -0.1298 0.9915 1.0E-4 -0.0128 -0.012 0.0248 -6.845 -6.399 13.245 -2.443 -2.283 4.726 -2.283 -2.135 4.418 18 H 1 0.9915 -0.1298 -0.0014 0.0014 -1.0E-4 1.0 0.1298 0.9915 -1.0E-4 -0.0128 -0.012 0.0248 -6.845 -6.399 13.245 -2.443 -2.283 4.726 -2.283 -2.135 4.418 19 H 1 -0.3922 0.9199 1.0E-4 -0.0 -2.0E-4 1.0 0.9199 0.3922 1.0E-4 -0.0111 -0.0061 0.0171 -5.917 -3.233 9.15 -2.111 -1.154 3.265 -1.974 -1.078 3.052 20 H 1 1.0 0.0 -0.0 -0.0 1.0 1.0E-4 0.0 -1.0E-4 1.0 -0.9431 0.3209 0.6222 -36.374 12.376 23.997 -12.979 4.416 8.563 -12.133 4.128 8.005 21 N 14 0.0000 -0.0000 -0.0001 0.0001 -21.3371 -60.7507 -81.1513 0.0000 -0.0000 -0.0000 33.0759 -6.3377 -26.7383 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 -0.0022 0.0000 -0.0000 -0.0002 -0.0025 -2003.6196 -583.6810 -87.0967 0.0002 -0.0044 0.0001 -0.0003 -0.0000 -0.0000 -442.4062 -554.3722 -135.3989 -0.0001 0.0009 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-192 ZGHIDA 2020-02-17T00:00:00.000 0 phenazine.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-571.4181637 S2=3.779254 S2-1=0. S2A=3.750405 RMSD=4.194e-09 Dipole=-0.000002,-0.0000006,-0.0000344 Quadrupole=17.0648996,2.8139538,-19.8788535,12.8022163,0.0965257,-0.0159543 PG=C01 [X(C12H8N2)] 0 1.6512783342 1.7197237293 -0.001847542 0 0.9610895508 0.4844885719 -0.0009153242 0 -0.4380010489 0.4322929536 -0.0057624109 0 -2.4754395005 -0.7654597088 -0.00981688 0 -3.2014795105 -1.9625647625 -0.0091796003 0 -4.6164503076 -1.9648909647 -0.0142406508 0 -5.316084099 -0.7747584194 -0.019837432 0 -4.6258966615 0.4604788624 -0.0206884758 0 -3.2268065458 0.5126771781 -0.0158615443 0 -1.189367669 1.7104288252 -0.0119443611 0 -0.4633250134 2.9075329244 -0.0126741458 0 0.9516450549 2.9098566424 -0.0076583614 0 2.7353571664 1.7158614869 0.0020917061 0 1.502134392 -0.4553232773 0.0034691526 0 -2.6434418071 -2.8923864549 -0.0046076709 0 -5.1403086079 -2.9140112918 -0.0136318703 0 -6.4001634083 -0.7708911539 -0.0236439873 0 -5.1669435705 1.4002890788 -0.0251866668 0 -1.0213600246 3.8373567835 -0.0171133335 0 1.4755012049 3.8589780466 -0.0084514238 0 -1.1419283743 -0.7020668302 -0.0051871143 0 -2.5228788542 1.6470365204 -0.016446063