Gaussian 09 GINC-KIMIK2066 CBGUSER 000149553 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13379999999995 0 1 AuxInfo=1/0/N:13,12,10,9,14,7,8,6,5,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s1s5;s5;s3s7;s6;s8s9;s1s2s4;s7;s12;s3s13;s9;s1;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8086.inp" -scrdir="/scratch/" chk=000149553.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 7 7 8 9 9 10 12 12 13 13 14 6 11 16 5 11 8 14 11 21 22 6 7 9 8 12 10 10 15 17 13 18 14 19 20 1.3708 1.3666 1.0112 1.3786 1.3138 1.3458 1.3549 1.3512 1.0149 1.0154 1.3902 1.418 1.392 1.4132 1.4043 1.3932 1.4024 1.0842 1.0897 1.3863 1.0867 1.3825 1.0838 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 5 8 11 11 21 2 2 6 1 1 5 5 5 8 3 3 7 6 6 10 8 8 9 1 1 2 7 7 13 12 12 14 3 3 13 1 1 1 2 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 13 13 13 14 14 14 11 16 16 11 14 21 22 22 6 7 7 5 9 9 8 12 12 7 10 10 10 15 15 9 17 17 2 4 4 13 18 18 14 19 19 13 20 20 107.7485 126.144 126.1075 105.1697 118.249 121.506 122.6987 115.7954 110.5643 130.8256 118.6101 104.6255 132.2841 123.0904 119.9782 120.8336 119.1882 121.0963 120.3811 118.5226 116.9107 121.8804 121.2089 122.8881 119.2367 117.8752 111.892 118.3262 129.7818 119.3869 121.2234 119.3897 117.6497 121.1583 121.192 124.4298 114.9152 120.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 16 6 6 16 16 11 11 5 5 14 14 8 8 21 21 22 22 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 5 5 8 8 3 3 7 7 6 6 15 15 7 7 18 18 12 12 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 6 6 6 6 11 11 11 11 5 5 11 11 8 8 14 14 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 5 9 5 9 2 4 2 4 6 7 1 4 7 10 13 20 1 2 1 2 1 9 1 9 8 12 8 12 10 15 10 15 3 10 3 10 13 18 13 18 9 17 9 17 8 17 8 17 14 19 14 19 3 20 3 20 -0.0006 179.9938 -179.9848 0.0096 0.0088 -179.972 179.993 0.0123 0.0125 179.9926 -0.0129 179.965 0.0146 -179.986 -0.02 179.9955 179.9946 0.0179 -0.0133 -179.9901 -0.0073 179.9976 -179.9902 0.0148 -179.9788 0.0165 0.0 179.9953 179.9874 0.0013 -0.019 179.9948 179.9902 -0.0092 -0.0052 179.9954 -179.9953 0.0062 0.0001 -179.9985 -179.9947 0.0052 0.0046 -179.9955 0.0091 -179.9909 179.9953 -0.0046 -0.0045 -179.9937 179.9941 0.005 0.0149 179.9985 -179.9959 -0.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4711 LenP2D= 16703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.82D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01957 0.01972 0.02018 0.02076 0.02104 0.02106 0.02115 0.02138 0.02148 0.02156 0.02161 0.02243 0.02291 0.02300 0.02310 0.02323 0.02338 0.02338 0.02405 0.11378 0.16000 0.16000 0.16000 0.16000 0.16021 0.16051 0.16117 0.22054 0.22168 0.22639 0.23430 0.24156 0.24729 0.24948 0.25462 0.28219 0.34855 0.35198 0.35371 0.35499 0.35572 0.38769 0.39832 0.42400 0.43093 0.43592 0.44803 0.45111 0.45161 0.45739 0.45837 0.46254 0.46860 0.47759 0.49835 0.51784 0.52457 0.53942 0.56341 0.60598 RFO step: Lambda=-8.03147273D-06. 1 2 0.00105599 0.00000064 0.00000038 0.00000008 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 2.66908 2.65418 1.92319 2.66792 2.54717 2.62808 2.54915 2.60640 1.91921 1.91669 2.68896 2.70011 2.68172 2.75033 2.69841 2.71925 2.64485 2.07032 2.06676 2.64192 2.06866 2.70599 2.06911 2.07359 1.86712 2.19875 2.21731 1.82738 2.05570 2.04686 2.14547 2.09086 1.93745 2.25268 2.09306 1.82845 2.30599 2.14874 2.04855 2.16948 2.06516 2.12582 2.05395 2.10342 2.05081 2.12578 2.10660 2.12179 2.04099 2.12041 1.96438 2.14389 2.17491 2.07788 2.07601 2.12930 2.07780 2.11628 2.08910 2.16402 2.02392 2.09525 0.00001 -3.14159 -3.14155 0.00004 0.00002 -3.14159 3.14158 -0.00003 0.00004 -3.14157 -0.00004 3.14157 0.00001 -3.14159 -0.00003 -3.14158 -3.14152 0.00005 -0.00012 3.14145 -0.00003 3.14156 3.14158 -0.00002 -3.14156 0.00001 0.00002 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00002 -0.00001 3.14159 3.14159 -0.00001 -0.00001 3.14158 0.00001 -3.14158 -3.14158 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00003 3.14158 -3.14158 -0.00002 -0.00061 -0.00133 0.00003 -0.00042 -0.00006 0.00021 -0.00026 -0.00028 0.00009 -0.00009 -0.00045 -0.00004 -0.00011 -0.00084 -0.00003 -0.00041 0.00002 -0.00015 0.00001 -0.00014 -0.00005 -0.00010 -0.00015 -0.00006 -0.00007 -0.00008 0.00015 -0.00059 0.00000 -0.00002 0.00012 -0.00010 0.00015 0.00004 -0.00020 -0.00001 -0.00021 0.00022 0.00011 -0.00037 0.00026 -0.00013 0.00000 0.00013 -0.00028 0.00010 0.00019 0.00002 0.00003 -0.00005 0.00052 -0.00014 -0.00038 -0.00009 0.00009 0.00000 -0.00010 0.00015 -0.00005 0.00006 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00014 -0.00002 0.00015 0.00010 0.00016 -0.00009 0.00004 0.00001 -0.00004 -0.00015 -0.00005 -0.00005 -0.00010 0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00013 0.00000 0.00009 -0.00001 0.00000 0.00008 -0.00005 -0.00003 0.00004 -0.00006 -0.00041 0.00011 0.00031 -0.00004 -0.00005 0.00009 0.00001 -0.00004 0.00003 -0.00013 0.00015 -0.00002 0.00003 -0.00013 0.00010 -0.00005 -0.00006 0.00011 -0.00005 -0.00025 0.00030 -0.00009 0.00024 -0.00015 0.00002 -0.00013 0.00010 0.00001 0.00010 -0.00011 0.00002 0.00014 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00103 -0.00272 0.00006 -0.00054 0.00008 0.00063 -0.00054 -0.00036 0.00021 -0.00025 -0.00091 -0.00009 -0.00013 -0.00201 0.00004 -0.00077 0.00010 -0.00041 0.00002 -0.00031 -0.00011 0.00003 -0.00043 -0.00014 -0.00048 -0.00050 0.00097 -0.00198 -0.00004 -0.00054 0.00087 -0.00033 0.00080 -0.00002 -0.00078 -0.00011 -0.00098 0.00109 0.00019 -0.00120 0.00101 -0.00053 -0.00003 0.00056 -0.00111 0.00022 0.00089 0.00005 -0.00007 0.00002 0.00177 -0.00008 -0.00170 -0.00041 0.00029 0.00012 -0.00032 0.00093 -0.00061 0.00029 0.00008 -0.00037 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00008 -0.00004 0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00005 0.00004 0.00002 0.00001 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00003 0.00003 -0.00092 -0.00286 0.00004 -0.00039 0.00018 0.00079 -0.00063 -0.00032 0.00021 -0.00028 -0.00106 -0.00014 -0.00018 -0.00211 0.00009 -0.00076 0.00010 -0.00042 0.00000 -0.00045 -0.00011 0.00012 -0.00044 -0.00014 -0.00039 -0.00055 0.00094 -0.00194 -0.00010 -0.00095 0.00097 -0.00003 0.00075 -0.00007 -0.00069 -0.00010 -0.00101 0.00112 0.00007 -0.00105 0.00099 -0.00050 -0.00016 0.00066 -0.00116 0.00016 0.00100 0.00000 -0.00032 0.00032 0.00169 0.00016 -0.00185 -0.00039 0.00017 0.00022 -0.00031 0.00104 -0.00072 0.00031 0.00022 -0.00053 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00007 -0.00004 0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00006 -0.00001 -0.00003 0.00003 0.00005 0.00004 0.00002 0.00001 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00003 0.00003 2.66816 2.65132 1.92323 2.66753 2.54736 2.62887 2.54853 2.60608 1.91943 1.91641 2.68791 2.69997 2.68155 2.74823 2.69850 2.71849 2.64495 2.06991 2.06676 2.64147 2.06856 2.70611 2.06867 2.07345 1.86673 2.19820 2.21826 1.82543 2.05560 2.04592 2.14644 2.09083 1.93820 2.25261 2.09238 1.82835 2.30497 2.14986 2.04862 2.16842 2.06615 2.12532 2.05379 2.10408 2.04965 2.12594 2.10760 2.12179 2.04066 2.12073 1.96607 2.14405 2.17306 2.07749 2.07618 2.12952 2.07749 2.11732 2.08838 2.16433 2.02414 2.09472 -0.00001 -3.14158 -3.14157 0.00004 -0.00001 -3.14158 3.14155 -0.00002 -0.00003 3.14158 0.00003 3.14159 0.00000 3.14159 0.00001 3.14158 -3.14158 0.00004 -0.00014 3.14148 0.00002 -3.14158 -3.14159 -0.00001 3.14158 -0.00001 0.00000 -3.14158 3.14158 -0.00001 0.00000 -3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14158 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001326 0.000208 0.006123 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.562891e-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 7 7 8 9 9 10 12 12 13 13 14 6 11 16 5 11 8 14 11 21 22 6 7 9 8 12 10 10 15 17 13 18 14 19 20 1.4124 1.4045 1.0177 1.4118 1.3479 1.3907 1.349 1.3792 1.0156 1.0143 1.4229 1.4288 1.4191 1.4554 1.4279 1.439 1.3996 1.0956 1.0937 1.398 1.0947 1.4319 1.0949 1.0973 -DE/DX = -0.0006|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 6 6 11 5 8 11 11 21 2 2 6 1 1 5 5 5 8 3 3 7 6 6 10 8 8 9 1 1 2 7 7 13 12 12 14 3 3 13 1 1 1 2 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 13 13 13 14 14 14 11 16 16 11 14 21 22 22 6 7 7 5 9 9 8 12 12 7 10 10 10 15 15 9 17 17 2 4 4 13 18 18 14 19 19 13 20 20 106.9782 125.979 127.0428 104.701 117.7829 117.2766 122.9261 119.7973 111.0075 129.0688 119.9237 104.7627 132.1234 123.1139 117.3731 124.3019 118.325 121.8004 117.6826 120.5169 117.5027 121.7981 120.6992 121.5696 116.9399 121.4904 112.5507 122.8359 124.6134 119.0535 118.9468 121.9997 119.0492 121.254 119.6968 123.989 115.9621 120.049 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 16 16 6 6 16 16 11 11 5 5 14 14 8 8 21 21 22 22 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 5 5 8 8 3 3 7 7 6 6 15 15 7 7 18 18 12 12 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 6 6 6 6 11 11 11 11 5 5 11 11 8 8 14 14 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 5 9 5 9 2 4 2 4 6 7 1 4 7 10 13 20 1 2 1 2 1 9 1 9 8 12 8 12 10 15 10 15 3 10 3 10 13 18 13 18 9 17 9 17 8 17 8 17 14 19 14 19 3 20 3 0.0003 -179.9996 -179.9976 0.0024 0.0014 -179.9999 179.9993 -0.002 0.0026 180.0016 -0.0024 179.9989 0.0004 180.0002 -0.0015 180.0007 -179.9959 0.0027 -0.0066 179.992 -0.0018 -180.0018 -180.0009 -0.0009 180.002 0.0008 0.0009 -180.0003 180.0002 0.0001 0.0002 -179.9999 -180.0005 -0.0003 0.0007 180.0009 180.0006 0.001 -0.0007 -180.0003 179.9998 -0.0003 -0.0004 179.9996 0.0004 -179.9995 180.0005 0.0006 -0.0003 -179.9998 -180.0007 -0.0002 0.0015 -180.0008 180.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13379999999995 AuxInfo=1/0/N:13,12,10,9,14,7,8,6,5,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s1s5;s5;s3s7;s6;s8s9;s1s2s4;s7;s12;s3s13;s9;s1;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220915 0.000000 5.477410 4.936156 0.000000 2.333517 2.413187 7.159026 0.000000 2.185011 1.378649 3.688047 3.472629 0.000000 1.370804 2.275944 4.135422 3.479638 1.390240 0.000000 3.527755 2.543090 2.402662 4.844519 1.417960 2.414805 0.000000 4.133584 3.780759 1.345753 5.889541 2.451609 2.789820 1.413224 0.000000 2.526716 3.602404 3.675335 4.803395 2.446105 1.391975 2.830282 2.455535 0.000000 3.718212 4.149415 2.376704 5.837786 2.787024 2.381435 2.412206 1.393250 1.402366 0.000000 1.366556 1.313821 5.816801 1.351151 2.138867 2.211036 3.535526 4.539454 3.585355 4.522655 0.000000 4.634211 3.043376 2.794095 5.454849 2.454354 3.707587 1.404295 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05180 -14.03230 -13.97751 -13.97697 -10.00571 -9.93389 -9.92038 -9.91901 -9.91556 -9.90801 -9.90316 -9.89969 -9.89449 -9.88925 -0.97343 -0.86354 -0.85711 -0.82282 -0.76416 -0.72707 -0.68367 -0.66247 -0.59220 -0.58639 -0.57827 -0.55046 -0.52036 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:13,12,10,9,14,7,8,6,5,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s1s5;s5;s3s7;s6;s8s9;s1s2s4;s7;s12;s3s13;s9;s1;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289461 0.000000 5.583448 5.036345 0.000000 2.444556 2.414795 7.283605 0.000000 2.245867 1.411803 3.755234 3.528723 0.000000 1.412416 2.336297 4.197715 3.588481 1.422937 0.000000 3.606897 2.564666 2.487076 4.891090 1.428839 2.468762 0.000000 4.193060 3.825209 1.390718 5.966770 2.464163 2.808465 1.455414 0.000000 2.587966 3.687322 3.716946 4.950507 2.498985 1.419107 2.911398 2.477551 0.000000 3.783705 4.237314 2.421596 5.967862 2.843218 2.409798 2.513123 1.438966 1.399595 0.000000 1.404532 1.347906 5.928528 1.379245 2.185381 2.264109 3.587332 4.596669 3.665709 4.606300 0.000000 4.766844 3.124466 2.866767 5.533648 2.525906 3.805952 1.427935 2.475754 4.337647 3.799132 4.397939 0.000000 6.012148 4.515750 2.455573 6.928231 3.775189 4.900828 2.435661 2.798037 5.121813 4.236863 5.766112 1.398043 0.000000 6.305823 5.270449 1.348955 7.653517 4.211550 5.009200 2.786784 2.345780 4.821717 3.648959 6.371459 2.439078 1.431946 0.000000 2.946045 4.538113 4.594424 5.390441 3.492948 2.202861 4.006953 3.472288 1.095569 2.173657 4.242453 5.433134 6.187017 5.787687 0.000000 1.017707 3.264320 6.350964 2.787115 3.235514 2.172462 4.549611 4.968005 2.970984 4.318208 2.174997 5.761414 6.975688 7.177774 2.951539 0.000000 4.736543 5.330933 2.593276 7.005738 3.935826 3.420382 3.480699 2.166282 2.180404 1.093682 5.658621 4.641167 4.822034 3.938028 2.530226 5.143831 0.000000 4.865394 2.836518 3.961363 5.121297 2.771924 4.183320 2.179554 3.468008 4.993698 4.686178 4.183621 1.094689 2.185144 3.449688 6.075540 5.883072 5.608506 0.000000 6.938318 5.234009 3.424604 7.607250 4.693109 5.906508 3.441567 3.891571 6.204032 5.329933 6.544409 2.177567 1.094927 2.191533 7.274974 7.925330 5.884518 2.546231 0.000000 7.383482 6.357418 2.078395 8.746975 5.307857 6.064836 3.883976 3.324642 5.764835 4.499218 7.468625 3.434299 2.197298 1.097295 6.670642 8.237059 4.580943 4.365097 2.523843 0.000000 3.336269 2.618511 7.652142 1.015604 3.947274 4.312774 5.182897 6.408817 5.719156 6.607407 2.053698 5.573452 6.965424 7.853153 6.263547 3.784457 7.677850 4.975318 7.517761 8.927638 0.000000 2.712146 3.333746 8.005087 1.014269 4.287122 4.051212 5.696856 6.648433 5.299832 6.460248 2.109941 6.455246 7.840437 8.481400 5.546845 2.671099 7.442385 6.103248 8.562330 9.578559 1.756123 0.000000 1.6362909 0.4950775 0.3800801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4696 LenP2D= 16557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -603.890788450656 -603.928258674367 -0.037470223711 -604.044591655959 -0.116332981592 -604.057039496345 -0.012447840386 -604.084761686513 -0.027722190168 -604.085911680609 -0.001149994096 -604.085979335516 -0.000067654907 -604.085991378939 -0.000012043423 -604.085993057664 -0.000001678724 -604.085956962242 0.000036095422 -604.085957067404 -0.000000105163 -604.085957159216 -0.000000091811 -604.085957231682 -0.000000072466 -604.085957250426 -0.000000018744 -604.085957250913 -0.000000000487 -604.085957250958 -0.000000000045 -604.085957250971 -0.000000000013 -604.085957251 17 6.023539871638e+02 -3.043893513022e+03 1.019105812022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72455077e+00 9.81085878e-02 -3.55128225e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.022402123 0.029287694 -0.000002411 0.010126396 -0.042670370 -0.000019608 0.038842987 -0.000678573 -0.000026444 -0.031623448 -0.021680281 0.000006862 0.021736611 0.000228570 0.000034277 0.004644300 0.014072083 -0.000021009 -0.020573287 -0.030164774 -0.000001405 -0.008740336 -0.006684757 0.000004619 0.016855052 0.008024977 0.000019609 -0.017934470 0.043782132 -0.000005016 -0.013964143 0.004925805 -0.000013109 0.001762914 -0.016785992 0.000002631 -0.010673238 -0.022135344 -0.000024333 0.018833402 0.034520307 0.000038273 -0.001664328 0.007263521 -0.000002920 -0.003241563 0.004779969 0.000001985 0.005179606 0.000539600 -0.000000718 -0.007179020 -0.001642538 0.000002925 0.004165035 -0.005629484 0.000002598 0.008238757 0.000009024 -0.000002163 0.005393842 -0.001594429 0.000001826 0.002217053 0.002232860 0.000003532 0.043782132 0.014553304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -604.103764032449 -604.103843468651 -0.000079436202 -604.103817125412 0.000026343239 -604.103851751638 -0.000034626226 -604.103842937104 0.000008814534 -604.103842923875 0.000000013230 -604.103843201405 -0.000000277530 -604.103843232418 -0.000000031013 -604.103843259135 -0.000000026717 -604.103843259614 -0.000000000479 -604.103843259700 -0.000000000086 -604.103843259705 -0.000000000005 -604.103843260 12 6.012278149948e+02 -3.011957026110e+03 1.003856640152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.058278 -14.033267 -13.984510 -13.983464 -10.011905 -9.944918 -9.930447 -9.927748 -9.923265 -9.914366 -9.913498 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0.818423 0.828949 0.872924 0.897473 0.916805 0.919509 0.940101 0.962173 0.972710 0.992594 1.036725 1.066902 1.104243 1.125755 1.149255 1.158569 1.192499 1.202878 1.253083 1.345391 1.394191 1.429401 1.440942 1.489314 1.520970 22.283976 22.445961 22.480884 22.562749 22.600389 22.611076 22.666624 22.713299 22.743829 22.795399 31.438852 31.485126 31.559480 31.571559 22.044938 22.046847 22.046163 22.047007 15.957602 15.953893 15.954276 15.952203 15.955694 15.955486 15.952873 15.954481 15.955241 15.954765 1.803141 1.839758 1.914752 2.045232 1.639183 1.666223 1.719465 1.788372 1.624122 1.528665 1.725634 1.494152 1.618375 1.481659 1.596763 1.402447 1.288744 1.497882 1.156274 1.688606 1.483740 1.407069 1.354073 1.065281 1.469599 1.536204 1.255970 1.339610 1.297000 1.448973 1.897686 1.388918 1.880996 1.537869 1.574627 1.561869 1.705560 1.324727 1.974455 1.793835 1.379872 1.356569 1.346548 1.280717 1.472596 1.399127 2.019276 1.291914 1.464077 1.728466 1.901321 1.598064 1.228083 1.307197 1.282571 1.355146 1.069006 1.257397 1.281275 1.519096 1.279293 1.883929 1.313916 2.158045 1.828695 1.355009 2.074281 1.804150 1.455648 2.057017 1.603881 1.460316 2.222796 2.217964 2.316257 1.527579 2.374441 2.142882 1.838172 1.570308 2.248287 2.403409 1.680070 3.092930 2.733502 1.784007 1.854708 1.996571 2.336214 2.615150 1.780367 2.234374 2.317622 3.085617 2.014129 3.205042 2.021298 2.328349 2.417199 2.503587 2.418745 2.729326 2.380984 2.340218 2.948190 2.764134 2.713904 2.608871 3.136706 2.781247 2.768945 2.720788 2.862554 2.874338 2.484906 2.764345 2.796253 2.772156 2.741326 3.093598 2.691061 2.690795 3.337464 3.379401 3.120694 3.297977 4.120460 4.012310 57.411227 57.402825 57.404319 57.403098 57.402581 57.409989 57.400264 57.397676 57.393507 57.382550 80.073110 80.072819 80.068532 80.068714 6.012278149948D+02 PT524.700S 2017-07-28T13:59:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C C C H H H H H H H H -0.438898 -0.042696 -0.002418 -0.607584 -0.118534 0.284046 0.340047 -0.071707 -0.373258 -0.312246 0.067719 -0.338369 -0.191104 -0.394423 0.234949 0.300905 0.254232 0.278725 0.233836 0.242340 0.340919 0.313520 0.00000 -9.94492 -9.93045 -9.92775 -9.92326 -9.91437 -9.91350 -9.90796 -9.90318 -9.89725 -0.94832 -0.85204 -0.84745 -0.80993 -0.75593 -0.72066 -0.67489 -0.65803 -0.58326 -0.57877 -0.57273 -0.54500 -0.51249 -0.50488 -0.46551 -0.45979 -0.43999 -0.41525 -0.40741 -0.40029 -0.38051 -0.36996 -0.35294 -0.35168 -0.32688 -0.30977 -0.30641 -0.27606 -0.26347 -0.23321 -0.22398 -0.20743 -0.19030 -0.17226 -0.06888 -0.03727 -0.00863 0.02552 0.02749 0.05637 0.05931 0.08687 0.11018 0.12101 0.13690 0.14318 0.14778 0.15067 0.16630 0.17398 0.19115 0.19701 0.21006 0.21602 0.22755 0.23964 0.25466 0.26170 0.27535 0.28329 0.28688 0.30367 0.30818 0.32144 0.33080 0.33668 0.33861 0.34840 0.36088 0.36630 0.37186 0.37996 0.38517 0.39864 0.40573 0.41012 0.41461 0.41870 0.43049 0.43741 0.44826 0.45635 0.46009 0.47861 0.49804 0.51930 0.54411 0.54981 0.56061 0.57766 0.59516 0.60085 0.62396 0.62948 0.64185 0.64952 0.67835 0.68728 0.69837 0.73548 0.75155 0.76231 0.78124 0.81842 0.82895 0.87292 0.89747 0.91680 0.91951 0.94010 0.96217 0.97271 0.99259 1.03673 1.06690 1.10424 1.12576 1.14926 1.15857 1.19250 1.20288 1.25308 1.34539 1.39419 1.42940 1.44094 1.48931 1.52097 22.28398 22.44596 22.48088 22.56275 22.60039 22.61108 22.66662 22.71330 22.74383 22.79540 31.43885 31.48513 31.55948 31.57156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05828 -14.03327 -13.98451 -13.98346 -10.01191 -9.94492 -9.93045 -9.92775 -9.92326 -9.91437 -9.91350 -9.90796 -9.90318 -9.89725 -0.94832 -0.85204 -0.84745 -0.80993 -0.75593 -0.72066 -0.67489 -0.65803 -0.58326 -0.57877 -0.57273 -0.54500 -0.51249 -0.50488 -0.46551 -0.45979 -0.43999 -0.41525 -0.40741 -0.40029 -0.38051 -0.36996 -0.35294 -0.35168 -0.32688 -0.30977 -0.30641 -0.27606 -0.26347 -0.23321 -0.22398 -0.20743 -0.19030 -0.17226 -0.06888 -0.03727 -0.00863 0.02552 0.02749 0.05637 0.05931 0.08687 0.11018 0.12101 0.13690 0.14318 0.14778 0.15067 0.16630 0.17398 0.19115 0.19701 0.21006 0.21602 0.22755 0.23964 0.25466 0.26170 0.27535 0.28329 0.28688 0.30367 0.30818 0.32144 0.33080 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-498.2156 -512.4719 -189.4096 -0.0091 -0.0058 1.9257 0 -604.1038433 8.495E-9 3.885E-4 13.4016246,-1.5331842,-11.8684404,-7.321886,-0.0002551,-0.0002883 C01 [X(C10H8N4)] -2.5942705 0.1132499 0.0000345 @ 0.000012847 -0.001210133 -0.000001319 0.000136893 -0.000362446 -0.000004984 0.000342083 -0.000279187 -0.000001563 0.000302296 0.000306695 0.000000440 -0.000857501 -0.000049450 0.000002508 0.000094478 -0.000560352 -0.000001478 0.000869511 0.000992201 0.000002300 -0.001022152 -0.000209889 -0.000000159 -0.000336013 0.000439875 -0.000000447 0.000248130 -0.000580264 0.000000047 0.000602228 0.001658986 0.000004699 -0.000196271 -0.000071343 -0.000000809 -0.000056095 -0.000189675 -0.000001654 -0.000170589 0.000179047 0.000003720 0.000025422 -0.000155990 0.000000198 0.000060784 0.000107850 0.000000074 -0.000024872 0.000027487 -0.000000294 0.000060116 0.000017195 0.000000446 0.000008265 0.000180661 0.000000027 -0.000063835 -0.000016641 -0.000000938 -0.000047458 -0.000082095 -0.000000789 0.000011733 -0.000142531 -0.000000026 176.13379999999995 AuxInfo=1/0/N:13,12,10,9,14,7,8,6,5,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s1s5;s5;s3s7;s6;s8s9;s1s2s4;s7;s12;s3s13;s9;s1;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149553 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:13,12,10,9,14,7,8,6,5,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s1s5;s5;s3s7;s6;s8s9;s1s2s4;s7;s12;s3s13;s9;s1;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32451.inp" -scrdir="/scratch/" chk=000149553-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001658 0.000389 0.005584 0.001533 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.944076e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.7687661821 156 368 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:13,12,10,9,14,7,8,6,5,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s1s5;s5;s3s7;s6;s8s9;s1s2s4;s7;s12;s3s13;s9;s1;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289460 0.000000 5.583448 5.036345 0.000000 2.444557 2.414795 7.283605 0.000000 2.245867 1.411803 3.755233 3.528724 0.000000 1.412415 2.336297 4.197715 3.588481 1.422938 0.000000 3.606896 2.564666 2.487076 4.891090 1.428839 2.468762 0.000000 4.193059 3.825208 1.390719 5.966769 2.464162 2.808465 1.455414 0.000000 2.587965 3.687322 3.716946 4.950506 2.498985 1.419107 2.911398 2.477551 0.000000 3.783704 4.237314 2.421596 5.967862 2.843218 2.409798 2.513123 1.438966 1.399595 0.000000 1.404531 1.347906 5.928527 1.379246 2.185381 2.264108 3.587332 4.596668 3.665709 4.606300 0.000000 4.766843 3.124465 2.866767 5.533647 2.525905 3.805952 1.427934 2.475753 4.337647 3.799132 4.397938 0.000000 6.012147 4.515750 2.455573 6.928230 3.775189 4.900828 2.435661 2.798037 5.121813 4.236863 5.766112 1.398043 0.000000 6.305822 5.270450 1.348955 7.653517 4.211550 5.009200 2.786784 2.345780 4.821717 3.648960 6.371459 2.439078 1.431946 0.000000 2.946044 4.538112 4.594424 5.390440 3.492948 2.202861 4.006953 3.472288 1.095568 2.173657 4.242452 5.433134 6.187016 5.787687 0.000000 1.017708 3.264321 6.350965 2.787115 3.235515 2.172462 4.549611 4.968005 2.970984 4.318209 2.174997 5.761414 6.975688 7.177774 2.951539 0.000000 4.736543 5.330933 2.593276 7.005738 3.935826 3.420382 3.480699 2.166283 2.180404 1.093682 5.658620 4.641166 4.822033 3.938029 2.530226 5.143831 0.000000 4.865392 2.836517 3.961363 5.121296 2.771924 4.183320 2.179553 3.468007 4.993698 4.686177 4.183620 1.094689 2.185144 3.449688 6.075539 5.883072 5.608506 0.000000 6.938318 5.234009 3.424604 7.607250 4.693108 5.906508 3.441567 3.891570 6.204032 5.329933 6.544409 2.177568 1.094927 2.191532 7.274973 7.925330 5.884518 2.546231 0.000000 7.383482 6.357418 2.078396 8.746975 5.307857 6.064837 3.883976 3.324643 5.764836 4.499219 7.468625 3.434300 2.197298 1.097295 6.670643 8.237060 4.580943 4.365098 2.523842 0.000000 3.336269 2.618511 7.652143 1.015604 3.947274 4.312774 5.182898 6.408817 5.719156 6.607408 2.053699 5.573452 6.965424 7.853153 6.263547 3.784458 7.677850 4.975318 7.517761 8.927638 0.000000 2.712146 3.333745 8.005087 1.014269 4.287122 4.051211 5.696856 6.648432 5.299831 6.460248 2.109941 6.455245 7.840437 8.481399 5.546844 2.671100 7.442385 6.103247 8.562330 9.578559 1.756123 0.000000 C10H8N4 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 0 176.13379999999995 AuxInfo=1/0/N:13,12,10,9,14,7,8,6,5,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2;s1s5;s5;s3s7;s6;s8s9;s1s2s4;s7;s12;s3s13;s9;s1;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6362912 0.4950775 0.3800802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4696 LenP2D= 16557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -603.922283101688 -603.941248101008 -0.018964999320 -604.059759619370 -0.118511518362 -604.067455139524 -0.007695520154 -604.101794371150 -0.034339231626 -604.103565748131 -0.001771376981 -604.103816776924 -0.000251028793 -604.103841438981 -0.000024662057 -604.103849419187 -0.000007980206 -604.103843396940 0.000006022246 -604.103843538598 -0.000000141658 -604.103843634641 -0.000000096042 -604.103843688427 -0.000000053786 -604.103843697010 -0.000000008584 -604.103843697267 -0.000000000256 -604.103843697304 -0.000000000038 -604.103843697318 -0.000000000014 -604.103843697314 0.000000000004 -604.103843697 18 6.012278176888e+02 -3.011957108305e+03 1.003856680736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.51D-15 1.45D-09 XBig12= 6.74D+02 1.40D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.51D-15 1.45D-09 XBig12= 1.31D+02 2.80D+00. 66 vectors produced by pass 2 Test12= 7.51D-15 1.45D-09 XBig12= 1.26D+00 1.27D-01. 66 vectors produced by pass 3 Test12= 7.51D-15 1.45D-09 XBig12= 7.36D-04 2.68D-03. 57 vectors produced by pass 4 Test12= 7.51D-15 1.45D-09 XBig12= 1.11D-07 2.93D-05. 12 vectors produced by pass 5 Test12= 7.51D-15 1.45D-09 XBig12= 6.86D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.45D-09 XBig12= 2.08D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.559 -5.970 147.026 0.003 0.001 52.989 464.520 -11.457 337.924 0.007 0.003 79.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT860.400S 2017-07-28T14:03:12.000+02:00 -14.05828 -14.03327 -13.98451 -13.98346 -10.01191 -9.94492 -9.93045 -9.92775 -9.92326 -9.91437 -9.91350 -9.90796 -9.90318 -9.89725 -0.94832 -0.85204 -0.84745 -0.80993 -0.75593 -0.72066 -0.67489 -0.65803 -0.58326 -0.57877 -0.57273 -0.54500 -0.51249 -0.50488 -0.46551 -0.45979 -0.43999 -0.41525 -0.40741 -0.40029 -0.38051 -0.36996 -0.35294 -0.35168 -0.32688 -0.30977 -0.30641 -0.27606 -0.26347 -0.23321 -0.22398 -0.20743 -0.19030 -0.17226 -0.06888 -0.03727 -0.00863 0.02552 0.02749 0.05637 0.05931 0.08687 0.11018 0.12101 0.13690 0.14318 0.14778 0.15067 0.16630 0.17398 0.19115 0.19701 0.21006 0.21602 0.22755 0.23964 0.25466 0.26170 0.27535 0.28329 0.28688 0.30367 0.30818 0.32144 0.33080 0.33668 0.33861 0.34840 0.36088 0.36630 0.37186 0.37996 0.38517 0.39864 0.40573 0.41012 0.41461 0.41870 0.43049 0.43741 0.44826 0.45635 0.46009 0.47861 0.49804 0.51930 0.54411 0.54981 0.56061 0.57766 0.59516 0.60086 0.62396 0.62948 0.64185 0.64952 0.67835 0.68728 0.69837 0.73548 0.75155 0.76231 0.78124 0.81842 0.82895 0.87292 0.89747 0.91680 0.91951 0.94010 0.96217 0.97271 0.99259 1.03672 1.06690 1.10424 1.12575 1.14925 1.15857 1.19250 1.20288 1.25308 1.34539 1.39419 1.42940 1.44094 1.48931 1.52097 22.28398 22.44596 22.48088 22.56275 22.60039 22.61108 22.66662 22.71330 22.74383 22.79540 31.43885 31.48513 31.55948 31.57156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C C C H H H H H H H H -0.463251 -0.098603 -0.023559 -0.609068 -0.114390 0.299330 0.377008 -0.091692 -0.346854 -0.317961 0.105419 -0.333613 -0.186869 -0.376739 0.229895 0.302538 0.256685 0.273899 0.224509 0.234465 0.343864 0.314988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N N C C C C C C C C C C -0.160714 -0.098603 -0.023559 0.049784 -0.114390 0.299330 0.377008 -0.091692 -0.116959 -0.061276 0.105419 -0.059714 0.037641 -0.142275 0.00000 -2.59396096e+00 1.19998105e-01 3.33264693e-05 2.23559048e+02 -5.96986702e+00 1.47025944e+02 2.77281283e-03 9.26156590e-04 5.29889675e+01 -2.6802 0.0004 0.0006 0.0008 12.2434 13.9289 96.5923 103.1568 142.0919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 96.5884 103.1492 142.0907 189.5969 191.1875 278.4584 349.5188 353.7937 405.0127 420.1855 429.8804 497.7163 517.6891 537.8577 542.3752 572.3739 590.0150 646.2135 688.2768 714.5785 760.9056 766.1939 780.7845 823.4661 836.5864 874.5776 939.1207 951.5630 962.9721 988.6208 990.6490 1025.4983 1041.0542 1077.3193 1131.0199 1183.5990 1222.2909 1247.7923 1249.9962 1309.3210 1344.0886 1381.8587 1394.0677 1397.4838 1429.5832 1450.1171 1510.7759 1565.7836 1572.3849 1597.9113 1614.8969 1649.1034 3115.7989 3136.4266 3144.4978 3166.4468 3173.8207 3579.0422 3599.5598 3726.1678 4.9377 1.1718 4.8689 4.5026 4.2076 4.5210 4.7225 3.6780 7.3004 1.8693 1.6676 5.8671 4.0831 4.3396 1.2385 3.0723 6.3491 7.2786 7.1166 3.7005 7.0218 5.5940 1.7264 1.4734 3.6356 4.5544 1.4188 1.3357 3.2883 4.8325 1.3586 2.4968 2.4106 2.1658 1.2244 1.7996 1.5973 1.9866 2.5410 3.4746 4.7601 1.9139 3.9499 2.8760 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