Gaussian 09 GINC-KIMIK2024 CBGUSER 000297369 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:13,14,11,12,15,16,10,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OON1N1C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s5;s6;s1;s2;s3s11;s4s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1387.inp" -scrdir="/scratch/" chk=000297369.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000297369 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 13 8 14 15 16 7 9 11 8 10 12 10 9 17 18 15 19 20 16 21 22 23 24 25 26 27 28 1.3826 1.4487 1.3826 1.4487 1.1557 1.1557 1.4154 1.3967 1.5042 1.4154 1.3967 1.5042 1.3999 1.3999 1.0893 1.0893 1.4521 1.1202 1.1249 1.4521 1.1202 1.1249 1.0938 1.0943 1.098 1.0943 1.098 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 7 8 7 7 9 8 8 10 1 1 5 2 2 6 5 5 8 6 6 7 5 5 5 15 15 19 6 6 6 16 16 21 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 9 11 11 10 12 12 5 10 10 6 9 9 8 17 17 7 18 18 15 19 20 19 20 20 16 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.6328 117.6367 118.5781 119.0763 122.3339 118.5782 119.0764 122.3337 113.2726 125.0086 121.7123 113.2723 125.0096 121.7116 119.7058 119.7016 120.592 119.7058 119.7022 120.5914 113.4879 109.1233 109.6041 110.0603 109.51 104.6837 113.4878 109.1235 109.6042 110.06 109.51 104.6837 110.2198 110.5652 101.6415 111.996 110.9766 110.9882 110.5659 101.6421 110.2202 110.9875 111.9959 110.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 3 4 3 4 15 16 15 16 11 12 11 12 2 1 2 1 -1 -1 -2 -2 180.3127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3121 179.8515 179.8502 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 13 13 7 7 7 14 14 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 5 5 2 2 6 6 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 13 13 13 8 8 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 9 9 9 9 5 10 23 24 25 6 9 26 27 28 1 10 1 10 8 17 8 17 15 19 20 15 19 20 2 9 2 9 7 18 7 18 16 21 22 16 21 22 6 18 6 18 5 17 5 17 171.8926 -9.0222 66.1082 -58.2589 -176.1561 171.884 -9.0318 -58.2557 -176.1527 66.1121 178.886 -0.2332 0.0994 -179.0198 0.8048 -179.4834 179.5497 -0.7385 -150.0034 86.8681 -27.2295 31.2577 -91.8708 154.0316 178.885 -0.2332 0.0985 -179.0198 0.8049 -179.4837 179.5497 -0.7389 -149.9993 86.8723 -27.2254 31.2619 -91.8665 154.0358 -179.5976 0.6936 -0.5855 179.7057 -179.5964 0.6944 -0.5854 179.7054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6633 LenP2D= 22244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.87D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00710 0.01047 0.01051 0.01400 0.01400 0.01442 0.01533 0.01844 0.01921 0.01951 0.01979 0.01986 0.02026 0.02033 0.02111 0.02121 0.06071 0.06786 0.06872 0.07690 0.07822 0.08372 0.09936 0.09943 0.10599 0.10599 0.15376 0.15873 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16044 0.16125 0.16814 0.20798 0.22312 0.22903 0.23972 0.24298 0.24945 0.25000 0.25000 0.25000 0.27871 0.30304 0.31072 0.31170 0.31541 0.31603 0.31941 0.32226 0.33902 0.33914 0.34321 0.34338 0.34376 0.34494 0.34888 0.35116 0.36946 0.37972 0.38411 0.39307 0.40456 0.41928 0.45314 0.45500 0.46237 0.48304 0.48624 0.49843 1.16070 1.30663 RFO step: Lambda=-1.30963471D-07. 1 2 0.00070194 0.00000035 0.00000027 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.66063 2.77156 2.66063 2.77156 2.25456 2.25456 2.68232 2.66363 2.88746 2.68232 2.66363 2.88746 2.67223 2.67223 2.06730 2.06730 2.77865 2.09289 2.09294 2.77865 2.09289 2.09294 2.09150 2.09152 2.07804 2.09152 2.07804 2.09150 2.05102 2.05102 2.07814 2.05629 2.14876 2.07814 2.05629 2.14876 2.00891 2.17165 2.10263 2.00891 2.17165 2.10263 2.10241 2.07286 2.10791 2.10241 2.07286 2.10791 1.99090 1.91356 1.91355 1.90241 1.90217 1.83468 1.99090 1.91356 1.91355 1.90241 1.90217 1.83468 1.94079 1.94067 1.83578 1.91326 1.91595 1.91607 1.94067 1.83578 1.94079 1.91607 1.91326 1.91595 3.13389 3.13394 3.14191 3.14193 -3.14154 0.00017 1.06865 -1.06865 3.14155 -3.14155 0.00017 -1.06865 3.14155 1.06865 3.14149 -0.00022 -0.00023 3.14124 -0.00007 3.14150 -3.14152 0.00005 3.14047 1.00161 -1.00416 -0.00126 -2.14012 2.13729 3.14150 -0.00021 -0.00023 3.14124 -0.00007 3.14149 -3.14152 0.00004 3.14048 1.00162 -1.00416 -0.00125 -2.14012 2.13730 -3.14143 0.00019 0.00029 -3.14128 -3.14143 0.00018 0.00029 -3.14128 -0.00009 0.00004 -0.00009 0.00004 -0.00012 -0.00012 0.00007 -0.00001 -0.00004 0.00007 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00004 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00004 -0.00006 0.00001 0.00004 -0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00004 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00007 -0.00029 -0.00029 -0.00037 -0.00038 0.00022 0.00024 0.00022 -0.00037 -0.00038 0.00024 0.00022 0.00022 -0.00006 -0.00005 0.00007 0.00008 0.00001 -0.00007 -0.00012 -0.00020 0.00145 0.00153 0.00149 0.00158 0.00167 0.00162 -0.00006 -0.00005 0.00007 0.00008 0.00001 -0.00007 -0.00012 -0.00020 0.00145 0.00153 0.00149 0.00158 0.00167 0.00162 0.00005 0.00013 0.00004 0.00012 0.00005 0.00013 0.00004 0.00012 -0.00022 0.00009 -0.00022 0.00009 -0.00005 -0.00005 0.00008 -0.00001 -0.00014 0.00008 -0.00001 -0.00014 -0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00004 0.00004 -0.00002 0.00004 0.00004 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 0.00010 0.00010 0.00004 0.00008 -0.00013 0.00004 0.00008 -0.00013 0.00012 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00005 0.00011 -0.00016 0.00005 0.00011 -0.00015 0.00017 -0.00002 -0.00003 -0.00007 0.00001 -0.00008 0.00017 -0.00002 -0.00003 -0.00007 0.00001 -0.00008 -0.00010 0.00004 0.00002 0.00000 0.00007 -0.00003 0.00004 0.00002 -0.00010 -0.00003 0.00000 0.00007 0.00058 0.00030 -0.00003 -0.00010 0.00020 0.00004 -0.00020 -0.00015 -0.00015 0.00020 0.00004 -0.00015 -0.00015 -0.00019 0.00010 0.00025 0.00009 0.00024 0.00009 0.00018 0.00010 0.00019 -0.00048 -0.00049 -0.00037 -0.00049 -0.00050 -0.00037 0.00010 0.00025 0.00009 0.00024 0.00009 0.00018 0.00010 0.00019 -0.00048 -0.00049 -0.00037 -0.00049 -0.00050 -0.00038 -0.00018 -0.00027 -0.00035 -0.00043 -0.00018 -0.00027 -0.00035 -0.00043 -0.00022 0.00009 -0.00022 0.00009 -0.00010 -0.00010 0.00013 -0.00001 -0.00013 0.00013 -0.00001 -0.00013 -0.00007 -0.00007 0.00002 0.00002 -0.00002 0.00006 0.00004 -0.00002 0.00006 0.00004 -0.00005 -0.00007 -0.00002 -0.00007 -0.00002 -0.00005 0.00011 0.00011 0.00005 0.00012 -0.00017 0.00005 0.00012 -0.00018 0.00016 -0.00008 -0.00007 0.00016 -0.00009 -0.00007 0.00002 0.00013 -0.00015 0.00002 0.00013 -0.00015 0.00014 -0.00002 -0.00003 -0.00012 0.00006 -0.00004 0.00015 -0.00002 -0.00003 -0.00012 0.00005 -0.00004 -0.00011 0.00003 0.00006 0.00000 0.00006 -0.00003 0.00003 0.00006 -0.00011 -0.00003 0.00000 0.00006 0.00050 0.00023 -0.00032 -0.00039 -0.00017 -0.00034 0.00002 0.00008 0.00007 -0.00017 -0.00034 0.00009 0.00008 0.00003 0.00004 0.00020 0.00016 0.00032 0.00011 0.00011 -0.00002 -0.00002 0.00097 0.00104 0.00112 0.00109 0.00117 0.00124 0.00004 0.00020 0.00016 0.00032 0.00011 0.00011 -0.00002 -0.00002 0.00096 0.00104 0.00111 0.00109 0.00117 0.00124 -0.00013 -0.00014 -0.00031 -0.00032 -0.00013 -0.00014 -0.00031 -0.00032 2.66041 2.77166 2.66041 2.77166 2.25447 2.25447 2.68245 2.66362 2.88733 2.68245 2.66362 2.88733 2.67217 2.67217 2.06732 2.06732 2.77863 2.09296 2.09298 2.77863 2.09296 2.09298 2.09145 2.09145 2.07802 2.09145 2.07802 2.09145 2.05113 2.05113 2.07819 2.05641 2.14858 2.07819 2.05641 2.14858 2.00906 2.17156 2.10256 2.00906 2.17156 2.10256 2.10243 2.07298 2.10777 2.10243 2.07298 2.10777 1.99105 1.91354 1.91352 1.90229 1.90223 1.83464 1.99105 1.91354 1.91352 1.90229 1.90223 1.83464 1.94068 1.94070 1.83584 1.91325 1.91601 1.91604 1.94070 1.83584 1.94068 1.91604 1.91325 1.91601 3.13440 3.13417 3.14159 3.14153 3.14148 -0.00017 1.06867 -1.06857 -3.14157 3.14147 -0.00017 -1.06856 -3.14156 1.06868 3.14153 -0.00001 -0.00007 3.14157 0.00003 -3.14157 -3.14155 0.00003 3.14144 1.00265 -1.00305 -0.00017 -2.13895 2.13853 3.14153 -0.00001 -0.00007 3.14157 0.00003 -3.14158 -3.14155 0.00003 3.14144 1.00265 -1.00304 -0.00016 -2.13895 2.13854 -3.14156 0.00005 -0.00002 3.14159 -3.14156 0.00005 -0.00002 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000027 0.002480 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.336990e-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 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 13 8 14 15 16 7 9 11 8 10 12 10 9 17 18 15 19 20 16 21 22 23 24 25 26 27 28 1.4079 1.4666 1.4079 1.4666 1.1931 1.1931 1.4194 1.4095 1.528 1.4194 1.4095 1.528 1.4141 1.4141 1.094 1.094 1.4704 1.1075 1.1075 1.4704 1.1075 1.1075 1.1068 1.1068 1.0997 1.1068 1.0997 1.1068 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 8 7 7 9 8 8 10 1 1 5 2 2 6 5 5 8 6 6 7 5 5 5 15 15 19 6 6 6 16 16 21 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 9 11 11 10 12 12 5 10 10 6 9 9 8 17 17 7 18 18 15 19 20 19 20 20 16 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.515 117.5151 119.0685 117.8168 123.1147 119.0685 117.8168 123.1147 115.1018 124.4261 120.472 115.1018 124.4261 120.472 120.4595 118.766 120.7746 120.4595 118.766 120.7746 114.0703 109.6391 109.6386 109.0001 108.9864 105.1195 114.0702 109.6391 109.6386 109.0001 108.9865 105.1195 111.1993 111.1925 105.1823 109.6215 109.7756 109.7827 111.1924 105.1824 111.1993 109.7827 109.6215 109.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 3 4 3 15 16 15 11 12 11 2 1 2 -1 -1 -2 179.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5616 180.0184 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 13 13 7 7 7 14 14 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 5 5 2 2 6 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 7 7 13 13 13 8 8 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 9 9 9 5 10 23 24 25 6 9 26 27 28 1 10 1 10 8 17 8 17 15 19 20 15 19 20 2 9 2 9 7 18 7 18 16 21 22 16 21 22 6 18 6 18 5 17 5 180.003 0.0099 61.229 -61.2294 -180.0026 180.0027 0.0098 -61.2292 -180.0024 61.2292 179.9943 -0.0123 -0.0134 179.9801 -0.0041 -180.0054 -179.996 0.0026 179.9359 57.3879 -57.5344 -0.0721 -122.62 122.4577 179.9945 -0.0123 -0.0132 179.98 -0.0041 -180.0057 -179.996 0.0024 179.9362 57.3883 -57.534 -0.0718 -122.6197 122.458 -179.9907 0.0109 0.0165 180.0181 -179.991 0.0104 0.0165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:13,14,11,12,15,16,10,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OON1N1C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s5;s6;s1;s2;s3s11;s4s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525554 0.000000 5.149477 5.682798 0.000000 5.682772 5.149457 9.017944 0.000000 2.336981 3.718445 3.494064 5.939063 0.000000 3.718417 2.336992 5.939074 3.494064 2.836095 0.000000 1.382629 4.145457 4.779121 4.945873 1.415409 2.418350 0.000000 4.145445 1.382642 4.945876 4.779108 2.418360 1.415414 2.767706 0.000000 3.626141 2.468268 3.625889 5.859058 1.396732 2.458901 2.417770 1.399903 0.000000 2.468233 3.626156 5.859069 3.625906 2.458894 1.396733 1.399890 2.417777 2.819634 0.000000 2.693062 5.008359 2.607759 7.335163 1.504192 4.339334 2.517002 3.816462 2.541821 3.818975 0.000000 5.008327 2.693069 7.335184 2.607760 4.339338 1.504196 3.816453 2.517011 3.818990 2.541823 5.842982 0.000000 1.448732 6.386490 6.523061 5.269220 3.670726 4.260924 2.422507 5.056804 4.833984 2.867305 4.130123 5.256501 0.000000 6.386588 1.448746 5.269332 6.522985 4.261063 3.670770 5.056904 2.422579 2.867451 4.834053 5.256664 4.130121 7.424025 0.000000 4.036910 5.233108 1.155680 8.209920 2.472293 5.126188 3.719499 4.286083 2.913426 4.886536 1.452090 6.585744 5.437620 5.098491 0.000000 5.233085 4.036894 8.209926 1.155680 5.126184 2.472295 4.286082 3.719491 4.886534 2.913445 6.585733 1.452091 5.098359 5.437563 7.418293 0.000000 4.491124 2.754454 3.045613 6.837251 2.155299 3.445024 3.409269 2.167623 1.089346 3.908946 2.760210 4.684318 5.789444 2.567642 2.616729 5.835489 0.000000 2.754404 4.491142 6.837259 3.045662 3.445010 2.155305 2.167604 3.409279 3.908945 1.089345 4.684290 2.760219 2.567450 5.789503 5.835486 2.616774 4.998254 0.000000 3.038337 5.454409 3.170066 7.892894 2.149780 4.815925 3.009329 4.307663 3.074035 4.275641 1.120229 6.288114 4.439135 5.690554 2.116460 7.105966 3.213254 5.088535 0.000000 2.266894 5.828481 3.165397 7.421970 2.159503 4.813375 2.631382 4.552036 3.416770 4.015867 1.124905 6.296404 3.571163 6.194815 2.113063 6.820464 3.777377 4.696971 1.777407 0.000000 5.454353 3.038399 7.892925 3.170058 4.815936 2.149787 4.307637 3.009374 4.275685 3.074009 6.288119 1.120230 5.690315 4.439229 7.105983 2.116459 5.088601 3.213214 6.553373 6.812835 0.000000 5.828465 2.266868 7.422002 3.165407 4.813384 2.159507 4.552038 2.631375 4.015876 3.416785 6.296411 1.124905 6.194694 3.571082 6.820484 2.113065 4.696991 3.777405 6.812838 6.839867 1.777409 0.000000 2.095377 6.420004 7.218132 5.001998 4.088943 4.206251 2.761660 5.156217 5.119035 2.852552 4.713117 5.020308 1.093807 7.565935 6.096663 4.836909 6.120881 2.318226 4.846736 4.330169 5.264293 6.059348 0.000000 2.100019 6.338183 6.755160 4.670587 3.977954 4.175365 2.711517 5.072019 5.004953 2.863640 4.589323 5.031434 1.094295 7.412254 5.749074 4.653458 5.988637 2.435650 5.109396 4.021458 5.630474 5.902908 1.813976 0.000000 1.986567 7.354510 6.764501 6.295049 4.314000 5.307264 3.260222 5.996574 5.599547 3.922042 4.418570 6.349325 1.098019 8.309540 5.696858 6.181612 6.468472 3.662955 4.637950 3.647278 6.767043 7.276199 1.806089 1.806617 0.000000 6.338298 2.100040 4.670821 6.755005 4.175548 3.977977 5.072133 2.711592 2.863836 5.005011 5.031665 4.589278 7.412288 1.094296 4.653695 5.748950 2.435940 5.988672 5.630785 5.903073 5.109446 4.021347 7.707557 7.317688 8.243295 0.000000 7.354577 1.986588 6.295197 6.764370 5.307387 4.314014 5.996645 3.260279 3.922175 5.599583 6.349483 4.418528 8.309493 1.098021 6.181760 5.696751 3.663148 6.468492 6.767272 7.276312 4.638007 3.647156 8.388693 8.243209 9.240683 1.806611 0.000000 6.420195 2.095395 5.002027 7.218173 4.206443 4.089073 5.156399 2.761778 2.852722 5.119200 5.020509 4.713210 7.566031 1.093808 4.837008 6.096719 2.318389 6.121047 5.264599 6.059521 4.846937 4.330153 7.672751 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80528 -18.80528 -14.01160 -14.01160 -9.97276 -9.97274 -9.95897 -9.95897 -9.95082 -9.95082 -9.94765 -9.94765 -9.93465 -9.93463 -9.91983 -9.91981 -0.99505 -0.99411 -0.85646 -0.85625 -0.80845 -0.76243 -0.71531 -0.70700 -0.67357 -0.66549 -0.61781 -0.57636 -0.54144 -0.50299 -0.49804 -0.47938 -0.46052 -0.44868 -0.43757 -0.43168 -0.42454 -0.41945 -0.41115 -0.40721 -0.39866 -0.38504 -0.37425 -0.35468 -0.34401 -0.32190 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85942 0.93973 0.89509 1.13815 1.00535 1.31183 0.35086 0.16871 0.47765 1.13226 0.85942 0.93973 0.89509 1.13813 1.00536 1.31182 0.35086 0.16873 0.47765 1.16034 0.82967 0.94614 0.72323 0.82939 1.03237 0.88922 0.21416 0.16748 0.19956 1.16034 0.82967 0.94614 0.72323 0.82937 1.03237 0.88923 0.21416 0.16748 0.19956 1.17429 0.81389 0.74946 0.40430 0.89195 0.91244 0.81194 -0.11833 -0.23729 0.22099 1.17429 0.81389 0.74946 0.40431 0.89195 0.91243 0.81194 -0.11833 -0.23728 0.22100 1.17435 0.81382 0.76803 0.33155 0.84201 0.88564 0.84024 0.04044 -0.05780 0.20172 1.17435 0.81382 0.76803 0.33157 0.84200 0.88563 0.84024 0.04043 -0.05779 0.20173 1.17424 0.81393 0.74174 0.56677 0.90836 0.94949 0.80869 0.10624 0.18751 0.27265 1.17424 0.81393 0.74174 0.56676 0.90837 0.94949 0.80869 0.10624 0.18751 0.27266 1.17415 0.81421 0.72217 0.68442 0.91783 0.87698 0.93222 0.12121 0.12154 0.19514 1.17415 0.81421 0.72217 0.68443 0.91783 0.87698 0.93222 0.12121 0.12154 0.19515 1.17433 0.81426 0.75168 0.68456 0.98693 0.69066 0.97317 0.22175 0.05424 0.18347 1.17433 0.81426 0.75168 0.68455 0.98693 0.69066 0.97315 0.22174 0.05425 0.18347 1.17459 0.81370 0.78291 0.31169 0.79736 0.92181 0.82582 0.20956 0.14286 0.18748 1.17459 0.81370 0.78291 0.31169 0.79735 0.92182 0.82583 0.20956 0.14286 0.18748 0.51476 0.21851 0.51476 0.21850 0.49620 0.23533 0.48954 0.22350 0.49620 0.23533 0.48954 0.22350 0.51723 0.25690 0.51536 0.25007 0.51396 0.24205 0.51536 0.25007 0.51396 0.24205 0.51723 0.25690 0.0007 -0.0001 -3.0919 3.0919 -98.1502 -102.4543 -93.5976 -28.9500 0.0008 -0.0067 -0.0828 -4.3870 4.4698 -28.9500 0.0008 -0.0067 0.0569 0.0220 126.4860 0.0268 0.0293 13.4140 0.0001 -0.0007 4.7537 -27.3404 -2837.0318 -2721.3534 -329.4433 -547.4067 -0.2659 -787.8903 -0.1227 -0.2785 -0.0279 -1122.6485 -517.7960 -472.4851 -0.0497 -0.1162 -91.5710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:13,14,11,12,15,16,10,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OON1N1C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s5;s6;s1;s2;s3s11;s4s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627815 0.000000 5.387932 5.640875 0.000000 5.640929 5.387935 9.488250 0.000000 2.385935 3.768327 3.566889 6.028908 0.000000 3.768327 2.385935 6.028869 3.566912 2.848445 0.000000 1.407945 4.221259 4.929992 4.967289 1.419423 2.450968 0.000000 4.221259 1.407945 4.967242 4.930010 2.450968 1.419423 2.816091 0.000000 3.685536 2.496617 3.601659 6.001803 1.409533 2.459707 2.438374 1.414086 0.000000 2.496617 3.685536 6.001775 3.601703 2.459707 1.409533 1.414086 2.438374 2.821390 0.000000 2.730810 5.079298 2.663444 7.439105 1.527980 4.375218 2.524610 3.874528 2.583555 3.837422 0.000000 5.079298 2.730809 7.439062 2.663444 4.375218 1.527980 3.874528 2.524610 3.837421 2.583555 5.902616 0.000000 1.466649 6.481300 6.854294 5.133668 3.729824 4.297369 2.457909 5.123087 4.895025 2.888080 4.195114 5.305056 0.000000 6.481300 1.466649 5.133609 6.854297 4.297370 3.729825 5.123087 2.457909 2.888081 4.895025 5.305056 4.195113 7.526242 0.000000 4.197042 5.236418 1.193063 8.531673 2.515849 5.189066 3.812315 4.316309 2.902266 4.975546 1.470400 6.667642 5.662930 5.045044 0.000000 5.236417 4.197042 8.531635 1.193063 5.189066 2.515849 4.316309 3.812314 4.975545 2.902266 6.667642 1.470400 5.045043 5.662929 7.641869 0.000000 4.545513 2.778636 2.875020 7.020974 2.160475 3.454782 3.425214 2.186193 1.093966 3.915317 2.789261 4.710287 5.851931 2.573598 2.513816 5.951988 0.000000 2.778635 4.545513 7.020950 2.875073 3.454782 2.160475 2.186193 3.425214 3.915317 1.093966 4.710287 2.789262 2.573597 5.851932 5.951988 2.513816 5.009261 0.000000 2.647194 5.739097 3.201928 7.672337 2.167677 4.844350 2.796313 4.500565 3.307537 4.141280 1.107512 6.348585 4.015966 6.025128 2.109272 6.989699 3.570175 4.889863 0.000000 2.649407 5.738164 3.201530 7.673282 2.167690 4.844238 2.797325 4.499925 3.306662 4.141819 1.107538 6.348350 4.018197 6.023845 2.109118 6.990229 3.568717 4.890652 1.758723 0.000000 5.739094 2.647200 7.672289 3.201922 4.844351 2.167677 4.500565 2.796316 4.141282 3.307536 6.348586 1.107512 6.025123 4.015973 6.989700 2.109272 4.889865 3.570174 6.718169 6.943950 0.000000 5.738166 2.649399 7.673236 3.201516 4.844237 2.167690 4.499926 2.797322 4.141816 3.306663 6.348349 1.107538 6.023849 4.018188 6.990228 2.109119 4.890649 3.568719 6.943948 6.716909 1.758723 0.000000 2.133068 6.464006 7.335331 4.658130 4.096979 4.215429 2.778588 5.171306 5.121511 2.872048 4.729563 5.054791 1.106773 7.589049 6.162658 4.659934 6.118819 2.367598 4.427596 4.775292 5.641347 5.915301 0.000000 2.132993 6.464099 7.335797 4.658698 4.096903 4.215357 2.778493 5.171331 5.121473 2.871846 4.729390 5.054637 1.106785 7.589203 6.162964 4.660256 6.118754 2.367141 4.772896 4.429125 5.916265 5.639591 1.809037 0.000000 2.050621 7.486137 7.202977 6.127163 4.436282 5.365386 3.334718 6.103768 5.718887 3.960505 4.562447 6.404347 1.099650 8.457191 6.017062 6.115979 6.596126 3.667235 4.233007 4.235620 7.113382 7.112082 1.804920 1.805007 0.000000 6.464095 2.132993 4.658644 7.335797 4.215353 4.096901 5.171327 2.778491 2.871844 5.121470 5.054634 4.729389 7.589200 1.106785 4.660255 6.162960 2.367142 6.118750 5.916265 5.639581 4.772902 4.429117 7.809945 7.597697 8.464774 0.000000 7.486137 2.050621 6.127104 7.202970 5.365387 4.436282 6.103768 3.334719 3.960505 5.718887 6.404347 4.562447 8.457190 1.099650 6.115979 6.017061 3.667236 6.596126 7.113388 7.112077 4.233016 4.235609 8.464594 8.464776 9.424558 1.805007 0.000000 6.464011 2.133068 4.658068 7.335344 4.215434 4.096982 5.171312 2.778590 2.872051 5.121515 5.054795 4.729564 7.589053 1.106773 4.659936 6.162661 2.367599 6.118824 5.641358 5.915301 4.427603 4.775284 7.597391 7.809952 8.464598 1.809037 1.804919 0.000000 0.6224290 0.3921038 0.2420390 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6605 LenP2D= 22111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.218037287908 -723.238240548623 -0.020203260715 -723.330311272463 -0.092070723840 -723.125650686589 0.204660585874 -723.399307899612 -0.273657213024 -723.411024538380 -0.011716638767 -723.411131389906 -0.000106851526 -723.411144726326 -0.000013336420 -723.411145764758 -0.000001038432 -723.411202204393 -0.000056439635 -723.411202396569 -0.000000192176 -723.411202310935 0.000000085633 -723.411202440883 -0.000000129948 -723.411202446468 -0.000000005584 -723.411202446598 -0.000000000130 -723.411202446626 -0.000000000028 -723.411202446632 -0.000000000007 -723.411202447 17 7.206174236663e+02 -3.712289938853e+03 1.255271902446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72086084e-04 -3.41671834e-05 -1.21644673e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008888828 0.001756398 -0.000348896 0.008884916 -0.001756316 -0.000344909 -0.011340131 -0.074503908 0.039054470 0.011324228 0.074504734 0.039058007 0.006779467 0.004342984 0.000898015 -0.006776038 -0.004347605 0.000894958 -0.005823711 -0.011508217 -0.001890938 0.005822745 0.011500072 -0.001889474 0.000464978 -0.005545525 0.000530353 -0.000455545 0.005545140 0.000529363 -0.016703089 0.014820204 -0.006127713 0.016704595 -0.014820453 -0.006121283 -0.013430714 -0.002258745 -0.001220972 0.013423507 0.002265462 -0.001219212 0.007809881 0.062955575 -0.036076848 -0.007795939 -0.062956072 -0.036079915 -0.001207615 -0.003066871 0.001011198 0.001210159 0.003066314 0.001011285 0.000003926 -0.001657884 0.006556352 0.007242388 -0.008037331 -0.004305139 -0.000007102 0.001657794 0.006557110 -0.007241447 0.008036941 -0.004307942 0.003936401 0.006862171 -0.004080115 0.004168366 0.004669422 0.005283747 0.001126255 0.008537870 0.000712265 -0.004170968 -0.004666385 0.005282709 -0.001125925 -0.008534360 0.000712911 -0.003934761 -0.006861407 -0.004079387 0.074504734 0.018268352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.426085394228 -723.426225022353 -0.000139628124 -723.426225997822 -0.000000975469 -723.426226292152 -0.000000294330 -723.426271210996 -0.000044918843 -723.426271019330 0.000000191666 -723.426271399162 -0.000000379832 -723.426271471679 -0.000000072518 -723.426271498347 -0.000000026668 -723.426271498513 -0.000000000166 -723.426271498545 -0.000000000032 -723.426271498546 -0.000000000001 -723.426271499 12 7.198088298593e+02 -3.686003947055e+03 1.242607181700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V V V V V V V V V V V V V V V V V V -18.807753 -18.807752 -14.021744 -14.021744 -9.976767 -9.976746 -9.961758 -9.961757 -9.957813 -9.957808 -9.955442 -9.955440 -9.940665 -9.940644 -9.923768 -9.923752 -0.982587 -0.981678 -0.845763 -0.845446 -0.803840 -0.758173 -0.713852 -0.701701 -0.667133 -0.664285 -0.620726 -0.575242 -0.541339 -0.499533 -0.497277 -0.476030 -0.457288 -0.438569 -0.436499 -0.428700 -0.418511 -0.416767 -0.410918 -0.406955 -0.405428 -0.384775 -0.375452 -0.350748 -0.344268 -0.317579 -0.310766 -0.309018 -0.307108 -0.305762 -0.297727 -0.296573 -0.296177 -0.288750 -0.261130 -0.240299 -0.191279 -0.054616 -0.037839 -0.023625 -0.018577 -0.014032 -0.008907 0.022394 0.030559 0.073646 0.080421 0.080503 0.082865 0.084070 0.098006 0.107039 0.137092 0.143935 0.154580 0.156040 0.156940 0.157899 0.163845 0.171997 0.184252 0.187072 0.194054 0.194080 0.199127 0.216814 0.217081 0.222928 0.241042 0.241552 0.265215 0.265464 0.266204 0.272268 0.290534 0.292582 0.300883 0.305310 0.318288 0.334831 0.338947 0.339395 0.356958 0.359377 0.368020 0.376257 0.379843 0.382119 0.395606 0.409633 0.434079 0.437437 0.438850 0.450348 0.464769 0.470217 0.475468 0.483859 0.494394 0.518316 0.527331 0.549274 0.552136 0.591546 0.608675 0.615656 0.620835 0.623255 0.648080 0.677702 0.717115 0.723118 0.741211 0.780860 0.789477 0.794693 0.797008 0.804479 0.845677 0.846672 0.890904 0.902736 0.918088 0.950160 0.967202 1.014578 1.035942 1.040647 1.043042 1.063315 1.066707 1.071944 1.081602 1.085399 1.114879 1.137263 1.167374 1.190180 1.217428 1.222772 1.317731 1.324087 1.332490 1.381619 1.396420 1.409701 1.752633 1.807903 22.277363 22.496902 22.501042 22.502795 22.513179 22.548723 22.612072 22.624984 22.657926 22.710596 22.731992 22.800024 31.482026 31.484259 41.532052 41.559893 29.116358 29.116761 22.047829 22.047858 15.953985 15.956431 15.958195 15.958253 15.948632 15.949121 15.955993 15.956177 15.953113 15.955435 15.951876 15.953603 2.522555 2.540478 2.191445 2.204459 1.613260 1.558023 1.519296 1.745401 1.607200 1.644840 1.747935 1.478775 1.709259 1.344511 1.314965 1.838040 1.499826 1.427350 1.025425 1.055833 1.085568 1.090903 1.295765 1.389459 1.445092 1.497204 1.413760 1.117398 1.587276 1.493348 1.739260 1.964294 1.859143 2.019294 1.660006 1.488732 1.446263 1.939505 1.926502 1.202054 1.875091 1.454958 1.718062 1.826665 1.825961 1.735737 1.814436 1.887486 1.922190 1.353696 1.262723 1.062721 1.508434 1.828390 1.620176 1.334463 1.661482 1.398717 1.696717 1.160620 2.105933 1.150956 1.404890 1.207604 1.583546 1.950274 1.583386 1.711098 1.147855 1.076614 1.189737 1.148147 1.702729 1.961051 1.376914 1.287588 1.404635 2.078028 2.134667 1.393077 1.298382 1.392437 1.968973 1.595164 1.685469 1.245082 1.894419 2.179445 2.121755 1.467703 1.175837 2.018427 2.335348 2.632193 1.754220 1.565118 2.327370 1.645457 1.341779 1.545047 1.471728 1.765025 1.434838 2.010581 2.354056 2.586556 1.617420 2.967793 1.980278 2.054535 2.411446 1.774757 2.261499 2.320388 2.080226 2.200427 2.375294 2.609975 2.739129 3.559642 2.739114 3.687076 3.054979 2.927873 3.254556 3.128455 3.075626 2.795878 3.303897 2.762174 2.796457 2.493934 2.504095 2.807044 2.553142 2.876103 2.600903 3.018517 2.928843 3.143393 2.935792 3.159890 2.962830 2.973630 2.894986 3.878749 3.701145 3.067793 3.127061 2.965264 5.360740 5.451223 57.410141 57.415231 57.394323 57.392758 57.409027 57.410042 57.410258 57.395933 57.389656 57.396367 57.394952 57.385577 80.060836 80.060704 105.843291 105.839579 7.198088298593D+02 PT2029.600S 2018-04-18T16:35:10.000+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 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.279041 -0.279059 0.008442 0.008441 0.376341 0.376330 0.160004 0.159985 -0.529618 -0.529626 -0.559880 -0.559888 -0.535048 -0.535031 -0.167790 -0.167786 0.266736 0.266743 0.268475 0.286960 0.268474 0.286961 0.225874 0.234572 0.243993 0.234570 0.243992 0.225874 0.00000 -9.97675 -9.96176 -9.96176 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80775 -18.80775 -14.02174 -14.02174 -9.97677 -9.97675 -9.96176 -9.96176 -9.95781 -9.95781 -9.95544 -9.95544 -9.94066 -9.94064 -9.92377 -9.92375 -0.98259 -0.98168 -0.84576 -0.84545 -0.80384 -0.75817 -0.71385 -0.70170 -0.66713 -0.66428 -0.62073 -0.57524 -0.54134 -0.49953 -0.49728 -0.47603 -0.45729 -0.43857 -0.43650 -0.42870 -0.41851 -0.41677 -0.41092 -0.40696 -0.40543 -0.38477 -0.37545 -0.35075 -0.34427 -0.31758 -0.31077 -0.30902 -0.30711 -0.30576 -0.29773 -0.29657 -0.29618 -0.28875 -0.26113 -0.24030 -0.19128 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85939 0.94166 0.90588 1.12991 0.98856 1.31490 0.35221 0.16735 0.48549 1.13231 0.85939 0.94166 0.90588 1.12991 0.98856 1.31490 0.35221 0.16735 0.48549 1.16043 0.82962 0.95245 0.75054 0.81857 1.06300 0.82912 0.22916 0.16048 0.22892 1.16043 0.82962 0.95245 0.75054 0.81857 1.06300 0.82912 0.22916 0.16048 0.22892 1.17433 0.81389 0.74885 0.42263 0.88245 0.90564 0.81075 -0.10444 -0.21557 0.21824 1.17433 0.81389 0.74885 0.42263 0.88245 0.90564 0.81075 -0.10444 -0.21556 0.21824 1.17439 0.81386 0.76621 0.35159 0.83372 0.87703 0.83779 0.04659 -0.07783 0.20521 1.17439 0.81386 0.76621 0.35159 0.83372 0.87703 0.83779 0.04659 -0.07783 0.20521 1.17428 0.81391 0.74088 0.58909 0.89867 0.94754 0.80203 0.10389 0.18225 0.28179 1.17428 0.81391 0.74088 0.58909 0.89867 0.94754 0.80203 0.10389 0.18225 0.28179 1.17418 0.81420 0.72665 0.67033 0.91356 0.83579 0.96726 0.11666 0.07331 0.21556 1.17418 0.81420 0.72665 0.67033 0.91356 0.83579 0.96726 0.11666 0.07331 0.21556 1.17435 0.81430 0.74865 0.68993 0.98062 0.68407 0.96970 0.22539 0.05565 0.19004 1.17435 0.81430 0.74865 0.68993 0.98062 0.68407 0.96971 0.22539 0.05565 0.19004 1.17466 0.81369 0.78653 0.34633 0.77971 0.94644 0.77315 0.21696 0.11547 0.21395 1.17466 0.81369 0.78653 0.34633 0.77971 0.94644 0.77315 0.21696 0.11547 0.21396 0.51192 0.21886 0.51192 0.21886 0.49922 0.22369 0.49922 0.22374 0.49922 0.22369 0.49922 0.22374 0.51131 0.25975 0.51131 0.25978 0.51265 0.24185 0.51131 0.25978 0.51265 0.24185 0.51131 0.25975 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 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.277654 -0.277654 -0.022303 -0.022301 0.343225 0.343223 0.171437 0.171437 -0.534321 -0.534318 -0.507486 -0.507486 -0.532712 -0.532712 -0.166896 -0.166899 0.269221 0.269221 0.277094 0.277041 0.277094 0.277041 0.228948 0.228914 0.245493 0.228914 0.245493 0.228948 0.00000 -2.87251708e-05 -6.20738385e-07 2.55060483e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0000 0.0065 0.0065 -97.1834 -108.6003 -93.5141 -30.8943 0.0006 -0.0060 2.5825 -8.8343 6.2519 -30.8943 0.0006 -0.0060 0.0234 0.0272 156.0028 0.0134 0.0115 54.0984 0.0076 0.0144 60.4626 17.2556 -2831.0370 -3177.0582 -293.2399 -587.5640 -0.2849 -977.3004 -0.1453 -0.2749 -0.0235 -1222.1178 -504.3371 -513.5841 -0.0553 -0.1305 -111.2429 0 -723.4262715 6.504E-9 4.097E-5 1.9200125,-6.5681196,4.6481071,-22.9691209,0.0004227,-0.004452 C01 [X(C12H12N2O2)] -0.0000287 -0.0000006 0.0025506 @ 0.000107097 -0.000058275 -0.000001444 -0.000107108 0.000058364 -0.000001751 -0.000000755 0.000118355 -0.000009738 -0.000001010 -0.000118278 -0.000010233 -0.000005845 -0.000036094 -0.000001333 0.000006178 0.000035511 -0.000001341 -0.000066477 0.000106186 0.000009660 0.000066291 -0.000106070 0.000009805 -0.000011695 0.000003543 -0.000004570 0.000011811 -0.000003649 -0.000004501 0.000058931 -0.000030187 0.000002304 -0.000060984 0.000030329 0.000001737 -0.000004114 0.000055779 0.000006843 0.000004071 -0.000055826 0.000006995 0.000001403 -0.000118436 0.000015016 0.000002205 0.000118210 0.000015981 0.000016741 -0.000010502 -0.000008158 -0.000016702 0.000010526 -0.000008163 -0.000005657 0.000002523 -0.000017339 -0.000005511 0.000009375 0.000008912 0.000005636 -0.000002410 -0.000017424 0.000005508 -0.000009017 0.000009007 -0.000000980 -0.000015865 0.000015522 -0.000014560 -0.000003588 -0.000022542 0.000007278 0.000004870 0.000006918 0.000014540 0.000003602 -0.000022583 -0.000007271 -0.000004850 0.000006912 0.000000979 0.000015875 0.000015509 204.1405999999999 AuxInfo=1/0/N:13,14,11,12,15,16,10,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OON1N1C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s5;s6;s1;s2;s3s11;s4s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000297369 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:13,14,11,12,15,16,10,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OON1N1C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s5;s6;s1;s2;s3s11;s4s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2056.inp" -scrdir="/scratch/" chk=000297369-Freq.chk nprocshared=4 mem=7GB #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 000297369 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000140 0.000056 0.005171 0.001557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.793516e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.1616347019 184 432 184 57 57 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 28 28 28 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 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:13,14,11,12,15,16,10,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OON1N1C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s5;s6;s1;s2;s3s11;s4s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627816 0.000000 5.387933 5.640875 0.000000 5.640929 5.387934 9.488250 0.000000 2.385936 3.768326 3.566889 6.028908 0.000000 3.768327 2.385935 6.028869 3.566912 2.848445 0.000000 1.407946 4.221259 4.929993 4.967288 1.419423 2.450967 0.000000 4.221259 1.407946 4.967242 4.930010 2.450967 1.419422 2.816090 0.000000 3.685537 2.496617 3.601660 6.001803 1.409533 2.459707 2.438375 1.414085 0.000000 2.496617 3.685536 6.001775 3.601703 2.459707 1.409533 1.414085 2.438374 2.821391 0.000000 2.730810 5.079298 2.663444 7.439105 1.527980 4.375218 2.524611 3.874527 2.583555 3.837421 0.000000 5.079298 2.730809 7.439062 2.663444 4.375218 1.527980 3.874527 2.524610 3.837421 2.583555 5.902615 0.000000 1.466649 6.481300 6.854295 5.133668 3.729826 4.297370 2.457910 5.123087 4.895026 2.888080 4.195114 5.305056 0.000000 6.481300 1.466649 5.133608 6.854296 4.297369 3.729824 5.123087 2.457910 2.888080 4.895025 5.305055 4.195113 7.526242 0.000000 4.197043 5.236418 1.193063 8.531674 2.515850 5.189066 3.812316 4.316309 2.902267 4.975546 1.470400 6.667642 5.662930 5.045044 0.000000 5.236418 4.197041 8.531635 1.193063 5.189065 2.515849 4.316308 3.812314 4.975545 2.902266 6.667641 1.470399 5.045044 5.662928 7.641869 0.000000 4.545513 2.778636 2.875020 7.020975 2.160474 3.454782 3.425215 2.186194 1.093966 3.915318 2.789261 4.710288 5.851932 2.573598 2.513815 5.951988 0.000000 2.778635 4.545512 7.020950 2.875073 3.454782 2.160475 2.186192 3.425214 3.915317 1.093966 4.710287 2.789262 2.573597 5.851931 5.951988 2.513816 5.009261 0.000000 2.647193 5.739097 3.201929 7.672336 2.167677 4.844350 2.796314 4.500565 3.307538 4.141280 1.107512 6.348585 4.015966 6.025128 2.109273 6.989699 3.570175 4.889863 0.000000 2.649407 5.738165 3.201531 7.673282 2.167691 4.844238 2.797326 4.499925 3.306663 4.141819 1.107539 6.348351 4.018197 6.023845 2.109119 6.990229 3.568717 4.890652 1.758724 0.000000 5.739095 2.647200 7.672289 3.201921 4.844351 2.167678 4.500564 2.796316 4.141282 3.307536 6.348586 1.107512 6.025124 4.015973 6.989700 2.109271 4.889866 3.570174 6.718168 6.943950 0.000000 5.738167 2.649399 7.673236 3.201516 4.844237 2.167690 4.499926 2.797322 4.141816 3.306664 6.348349 1.107539 6.023850 4.018188 6.990229 2.109119 4.890650 3.568720 6.943948 6.716910 1.758724 0.000000 2.133068 6.464006 7.335331 4.658130 4.096979 4.215429 2.778588 5.171306 5.121511 2.872047 4.729562 5.054791 1.106774 7.589049 6.162658 4.659934 6.118819 2.367598 4.427595 4.775291 5.641347 5.915301 0.000000 2.132993 6.464098 7.335798 4.658697 4.096904 4.215356 2.778492 5.171330 5.121474 2.871846 4.729391 5.054637 1.106785 7.589203 6.162965 4.660255 6.118755 2.367141 4.772896 4.429126 5.916264 5.639591 1.809038 0.000000 2.050621 7.486137 7.202977 6.127164 4.436282 5.365386 3.334718 6.103767 5.718887 3.960504 4.562447 6.404347 1.099650 8.457190 6.017062 6.115979 6.596126 3.667235 4.233006 4.235619 7.113382 7.112082 1.804920 1.805008 0.000000 6.464095 2.132993 4.658643 7.335796 4.215352 4.096900 5.171327 2.778491 2.871843 5.121470 5.054633 4.729388 7.589200 1.106785 4.660255 6.162960 2.367142 6.118750 5.916265 5.639581 4.772903 4.429117 7.809944 7.597696 8.464773 0.000000 7.486138 2.050622 6.127104 7.202970 5.365386 4.436282 6.103768 3.334719 3.960505 5.718888 6.404347 4.562447 8.457191 1.099651 6.115980 6.017061 3.667237 6.596126 7.113388 7.112078 4.233016 4.235609 8.464594 8.464777 9.424558 1.805008 0.000000 6.464012 2.133069 4.658068 7.335344 4.215433 4.096982 5.171312 2.778591 2.872051 5.121516 5.054795 4.729564 7.589054 1.106773 4.659936 6.162660 2.367599 6.118824 5.641358 5.915302 4.427604 4.775284 7.597391 7.809952 8.464598 1.809037 1.804919 0.000000 C12H12N2O2 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 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:13,14,11,12,15,16,10,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28OON1N1C3C3C3C3C3C3CCCCC2C2HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s5;s6;s1;s2;s3s11;s4s12;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6224289 0.3921038 0.2420390 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= 7260 NPrTT= 37500 LenC2= 6605 LenP2D= 22111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.247462469316 -723.248496763307 -0.001034293992 -723.340331428850 -0.091834665543 -723.160160148481 0.180171280369 -723.416562072187 -0.256401923706 -723.426190219436 -0.009628147250 -723.426289998017 -0.000099778580 -723.426310727514 -0.000020729497 -723.426311886316 -0.000001158802 -723.426228307843 0.000083578473 -723.426228503601 -0.000000195759 -723.426228395009 0.000000108592 -723.426228531378 -0.000000136368 -723.426228539538 -0.000000008161 -723.426228539578 -0.000000000040 -723.426228539600 -0.000000000022 -723.426228539598 0.000000000003 -723.426228540 17 7.198089418739e+02 -3.686004225322e+03 1.242607420206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 3.29D+02 1.10D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 2.09D+02 2.97D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 8.62D-01 1.22D-01. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 5.01D-04 4.37D-03. 61 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 9.04D-08 4.12D-05. 15 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 6.26D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.91D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.024 14.010 177.093 0.000 0.000 75.784 316.855 39.556 339.783 0.000 0.001 119.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.700S 2018-04-18T16:41:39.000+02:00 -18.80775 -18.80775 -14.02174 -14.02174 -9.97677 -9.97675 -9.96175 -9.96175 -9.95780 -9.95780 -9.95544 -9.95544 -9.94067 -9.94064 -9.92376 -9.92375 -0.98258 -0.98167 -0.84576 -0.84544 -0.80384 -0.75817 -0.71385 -0.70170 -0.66713 -0.66428 -0.62072 -0.57524 -0.54134 -0.49954 -0.49727 -0.47603 -0.45729 -0.43856 -0.43650 -0.42870 -0.41851 -0.41676 -0.41092 -0.40696 -0.40542 -0.38477 -0.37545 -0.35074 -0.34427 -0.31758 -0.31076 -0.30901 -0.30710 -0.30576 -0.29772 -0.29657 -0.29617 -0.28875 -0.26112 -0.24029 -0.19128 -0.05462 -0.03782 -0.02361 -0.01857 -0.01401 -0.00890 0.02240 0.03057 0.07367 0.08042 0.08051 0.08288 0.08408 0.09801 0.10705 0.13710 0.14394 0.15460 0.15605 0.15695 0.15791 0.16385 0.17199 0.18426 0.18707 0.19406 0.19408 0.19913 0.21682 0.21708 0.22293 0.24106 0.24154 0.26535 0.26564 0.26622 0.27228 0.29054 0.29264 0.30096 0.30530 0.31829 0.33488 0.33895 0.33940 0.35695 0.35940 0.36804 0.37624 0.37992 0.38214 0.39564 0.40962 0.43411 0.43745 0.43885 0.45034 0.46476 0.47018 0.47549 0.48387 0.49441 0.51831 0.52734 0.54927 0.55211 0.59155 0.60870 0.61571 0.62083 0.62326 0.64808 0.67770 0.71709 0.72314 0.74120 0.78084 0.78947 0.79471 0.79700 0.80450 0.84568 0.84667 0.89089 0.90275 0.91809 0.95019 0.96725 1.01461 1.03592 1.04065 1.04306 1.06333 1.06674 1.07197 1.08163 1.08540 1.11489 1.13721 1.16739 1.19016 1.21744 1.22279 1.31779 1.32407 1.33250 1.38163 1.39645 1.40968 1.75262 1.80791 22.27736 22.49691 22.50105 22.50280 22.51319 22.54873 22.61207 22.62499 22.65793 22.71060 22.73199 22.80002 31.48203 31.48426 41.53206 41.55990 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 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.277707 -0.277707 -0.022384 -0.022380 0.343147 0.343144 0.171522 0.171523 -0.534313 -0.534311 -0.507432 -0.507432 -0.532603 -0.532603 -0.166815 -0.166820 0.269203 0.269203 0.277080 0.277026 0.277080 0.277027 0.228922 0.228888 0.245465 0.228888 0.245465 0.228922 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 15 16 O O N N C C C C C C C C C C C C -0.277707 -0.277707 -0.022384 -0.022380 0.343147 0.343144 0.171522 0.171523 -0.265111 -0.265108 0.046675 0.046676 0.170672 0.170672 -0.166815 -0.166820 0.00000 -1.97128174e-05 2.31791214e-05 2.54909882e-03 1.80023685e+02 1.40095625e+01 1.77093237e+02 7.81674346e-05 1.42243872e-04 7.57840878e+01 -12.3750 -9.5303 -2.1147 -0.0002 0.0002 0.0005 26.5960 42.4917 57.8654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5960 42.4887 57.8654 90.4081 99.4522 111.7375 127.4542 163.9513 178.5909 185.6058 209.3339 243.1672 248.9731 266.8845 300.3295 353.8548 358.7595 372.6267 387.3276 417.7829 451.8171 451.9237 535.8329 568.2936 625.9225 630.9929 648.1760 736.3271 745.5828 844.1486 854.6134 863.3041 939.3457 939.9492 940.2575 948.0036 958.8911 1000.1077 1082.0789 1113.1664 1113.3246 1149.2088 1158.2257 1161.2676 1196.4203 1196.8380 1197.1680 1259.7132 1291.6541 1302.1894 1313.0996 1383.4703 1404.9647 1431.8259 1433.0557 1441.2426 1451.5044 1466.7302 1466.7486 1470.3357 1473.7708 1513.0878 1599.8925 1628.2381 2202.4688 2202.5769 2966.1527 2966.8234 2989.5456 2989.5978 3031.9494 3032.0213 3057.0341 3057.1076 3128.7087 3128.7579 3159.9080 3162.2660 8.9003 3.4724 2.9558 9.9357 7.7622 3.6409 2.9387 2.6345 3.5957 4.8392 1.2417 6.8405 1.3030 2.1690 4.2061 3.3751 3.3562 8.5113 6.7899 4.9844 7.1353 2.9848 7.7047 5.2064 5.5722 4.7270 5.1362 2.9421 6.1589 4.5680 1.4515 1.5083 6.4345 2.1501 1.9339 4.2189 5.4230 6.6317 4.3317 1.2602 1.2601 2.4852 1.5538 1.4561 1.0929 1.0929 1.9158 1.3912 1.8643 3.6227 1.6150 6.0715 2.7790 1.0870 1.1198 1.1810 1.4461 1.0493 1.0492 1.1006 1.0503 2.8641 9.7770 6.4940 12.4651 12.4590 1.0325 1.0327 1.0597 1.0597 1.0978 1.0979 1.1043 1.1043 1.1002 1.1001 1.0905 1.0910 0.0037 0.0037 0.0058 0.0478 0.0452 0.0268 0.0281 0.0417 0.0676 0.0982 0.0321 0.2383 0.0476 0.0910 0.2235 0.2490 0.2545 0.6963 0.6002 0.5126 0.8582 0.3592 1.3034 0.9907 1.2862 1.1089 1.2714 0.9398 2.0172 1.9179 0.6246 0.6623 3.3452 1.1192 1.0073 2.2339 2.9378 3.9081 2.9883 0.9200 0.9203 1.9338 1.2281 1.1569 0.9217 0.9223 1.6177 1.3007 1.8326 3.6194 1.6406 6.8468 3.2320 1.3129 1.3549 1.4454 1.7951 1.3300 1.3299 1.4018 1.3441 3.8634 14.7447 10.1438 35.6259 35.6118 5.3521 5.3555 5.5802 5.5805 5.9460 5.9467 6.0807 6.0808 6.3450 6.3449 6.4152 6.4281 10.1600 0.0001 1.6499 10.9956 0.0001 0.0000 30.9834 1.9375 2.8076 0.0000 0.0000 0.6691 0.3951 0.0000 0.0000 0.0000 1.5798 0.0000 0.0000 14.2112 0.0505 6.3910 0.8529 0.0000 37.7672 0.7749 0.0000 0.0000 0.0000 18.4079 0.0001 37.3478 0.0002 0.0001 13.0832 4.2559 0.0000 125.2259 0.0000 0.0246 0.0000 13.6631 36.1061 0.0000 0.0345 0.4311 237.9479 0.0000 31.4978 0.0000 0.0000 76.8331 14.0962 0.0001 77.3682 0.0000 72.4512 29.3680 0.0221 118.7432 0.0001 102.5151 0.0000 0.0000 24.1574 0.0001 112.5751 0.0009 0.0038 10.8797 1.8467 0.0005 0.1227 78.9685 42.2944 0.4204 3.9432 0.0000 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.45 0.00 0.00 0.45 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 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