Gaussian 09 GINC-KIMIK2020 CBGUSER 000144654 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.61926099999988 0 1 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27ClP2SiC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3;s3;s4;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10783.inp" -scrdir="/scratch/" chk=000144654.chk nprocshared=4 mem=7GB #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 000144654 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 35 31 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 27.9769284 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 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 4 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 2.034 1.713 1.9057 1.8809 1.8853 1.881 1.4645 1.0939 1.0939 1.0942 1.094 1.0938 1.094 1.0941 1.0938 1.094 1.3897 1.3897 1.395 1.0868 1.3949 1.0868 1.3948 1.086 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 1 4 4 4 5 5 6 2 2 3 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 7 6 7 7 3 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 101.792 110.4083 110.7575 110.287 107.9565 109.3826 107.9794 116.6705 125.6727 117.6567 110.8673 110.9035 110.3111 108.5169 108.0662 108.0773 110.4355 110.9669 110.3593 108.4605 108.3344 108.2016 110.3907 111.1145 110.5092 108.0939 108.2294 108.4093 119.6475 119.6269 120.7256 119.6447 121.0516 119.3037 119.6379 121.0514 119.3107 119.9924 120.001 120.0066 119.9998 120.0079 119.9924 119.9996 120.0012 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 1 1 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 3 3 4 4 10 10 4 4 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 8 2 8 2 8 2 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 179.9219 0.0075 -179.9197 0.0018 -60.3953 119.5262 59.0794 -120.9991 -60.3854 60.2398 179.9458 178.4104 -60.9644 58.7416 61.1528 -178.2221 -58.516 -57.054 63.2548 -176.8112 63.9328 -175.7584 -55.8245 -177.9063 -57.5975 62.3365 176.4583 -63.6261 56.7644 54.8469 174.7626 -64.847 -62.3963 57.5194 177.9098 -90.091 89.9295 89.9954 -89.9841 -179.9821 0.0078 -0.0028 179.9871 179.9848 -0.0034 0.0055 -179.9826 0.0008 179.9982 -179.9892 0.0081 -0.0064 179.9976 179.982 -0.014 -0.0017 -179.9964 -179.9991 0.0062 0.0045 179.9992 -179.9995 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 7021 NPrTT= 33208 LenC2= 6423 LenP2D= 20136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00120 0.00258 0.00703 0.01042 0.01896 0.02138 0.02148 0.02155 0.02167 0.02171 0.02223 0.02246 0.02406 0.02697 0.03035 0.03634 0.04444 0.05607 0.05620 0.05807 0.05991 0.06100 0.06123 0.06425 0.10278 0.10736 0.12932 0.14653 0.15456 0.15553 0.15797 0.15891 0.15981 0.15992 0.16000 0.16003 0.16058 0.16078 0.16172 0.16278 0.16414 0.17523 0.20354 0.20660 0.21052 0.21750 0.21965 0.22325 0.23693 0.24699 0.28742 0.32892 0.34104 0.34315 0.34341 0.34349 0.34362 0.34377 0.34452 0.34546 0.34789 0.35180 0.35279 0.35283 0.35317 0.35919 0.36842 0.40670 0.42301 0.44241 0.46434 0.46782 0.47594 0.50961 RFO step: Lambda=-9.97986492D-08. 1 2 3 0.00155109 0.00000235 0.00000000 0.00000223 0.00000011 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 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 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 D57 D58 D59 D60 D61 D62 D63 4.34385 3.25156 3.69967 3.60984 3.62327 3.61841 2.80313 2.08743 2.08686 2.09021 2.08569 2.08711 2.09121 2.09121 2.08764 2.08717 2.69364 2.69402 2.66494 2.06737 2.66628 2.06799 2.67284 2.07040 2.67219 2.07077 2.07027 1.86225 1.85854 1.93009 1.92024 1.93217 1.92768 1.89529 1.96825 2.25663 2.05713 1.93588 1.93594 1.92530 1.88686 1.88792 1.89041 1.95596 1.94316 1.90238 1.89690 1.87949 1.88352 1.90303 1.95856 1.95264 1.87848 1.88116 1.88700 2.10501 2.11208 2.06597 2.10573 2.08141 2.09601 2.10757 2.08712 2.08768 2.10190 2.08620 2.09505 2.09949 2.08809 2.09560 2.08547 2.09878 2.09893 -3.13674 -0.04926 2.24922 -0.84501 -1.93375 1.25521 0.15989 -2.93434 -1.11952 0.97761 3.07222 3.06480 -1.12126 0.97335 0.96498 3.06211 -1.12647 -1.31009 0.81867 2.89444 0.74551 2.87427 -1.33314 2.86455 -1.28988 0.78590 3.09808 -1.10567 1.01899 1.05130 3.13073 -1.02779 -1.07049 1.00894 3.13361 -0.91102 2.24808 2.17413 -0.94995 -3.11637 0.01621 0.00817 3.14075 3.13531 -0.04986 0.01084 3.10886 -0.01670 3.13405 3.13398 0.00155 -0.02148 3.11897 -3.11948 0.02097 0.00610 -3.13130 3.13849 0.00109 0.01288 -3.13291 -3.12756 0.00983 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00005 -0.00007 0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00014 0.00003 0.00011 -0.00007 0.00008 -0.00004 0.00007 0.00001 0.00006 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00013 0.00010 0.00002 -0.00002 -0.00005 0.00000 0.00001 0.00005 0.00002 0.00001 0.00016 -0.00022 0.00032 -0.00019 -0.00036 0.00062 -0.00015 -0.00007 -0.00001 0.00008 0.00018 -0.00043 0.00042 -0.00016 -0.00002 0.00000 -0.00030 0.00043 -0.00015 0.00013 -0.00006 -0.00006 0.00001 0.00005 0.00009 -0.00003 -0.00001 -0.00011 -0.00010 0.00005 0.00005 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00005 0.00003 0.00004 -0.00007 0.00016 0.00018 -0.00087 -0.00088 -0.00126 -0.00128 -0.00137 -0.00139 0.00097 0.00060 0.00060 0.00093 0.00056 0.00056 0.00095 0.00059 0.00058 -0.00249 -0.00224 -0.00214 -0.00279 -0.00254 -0.00244 -0.00236 -0.00210 -0.00200 -0.00060 -0.00060 -0.00065 -0.00059 -0.00059 -0.00063 -0.00043 -0.00043 -0.00047 0.00042 0.00038 0.00043 0.00040 0.00033 0.00044 0.00037 0.00047 -0.00040 -0.00064 -0.00043 -0.00067 -0.00010 -0.00005 -0.00020 -0.00016 0.00022 -0.00005 0.00047 0.00020 -0.00012 0.00003 -0.00017 -0.00002 0.00006 -0.00009 0.00033 0.00018 -0.00004 0.00002 -0.00009 -0.00013 0.00007 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00010 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00022 0.00020 -0.00018 -0.00011 -0.00008 0.00017 0.00001 0.00020 -0.00017 -0.00003 0.00020 -0.00010 -0.00006 0.00002 0.00004 -0.00011 -0.00004 -0.00014 0.00008 0.00007 0.00004 0.00000 0.00015 -0.00024 0.00019 -0.00002 -0.00012 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00006 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00060 -0.00040 0.00025 0.00008 0.00017 0.00000 -0.00001 -0.00018 0.00077 0.00087 0.00063 0.00092 0.00101 0.00078 0.00085 0.00095 0.00071 -0.00142 -0.00146 -0.00150 -0.00134 -0.00138 -0.00141 -0.00117 -0.00121 -0.00125 -0.00017 -0.00025 -0.00025 -0.00046 -0.00053 -0.00053 -0.00046 -0.00054 -0.00054 -0.00021 -0.00001 0.00001 0.00020 0.00007 0.00021 -0.00012 0.00002 0.00004 0.00005 0.00023 0.00024 0.00005 0.00001 -0.00009 -0.00013 -0.00027 0.00008 -0.00028 0.00007 -0.00008 -0.00026 -0.00004 -0.00022 0.00019 0.00038 -0.00016 0.00002 -0.00018 0.00005 0.00001 -0.00019 0.00015 -0.00001 0.00010 0.00000 0.00007 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00007 -0.00001 -0.00003 -0.00004 -0.00004 0.00000 0.00005 0.00001 0.00001 -0.00006 -0.00002 0.00014 -0.00030 -0.00045 0.00079 -0.00015 0.00014 -0.00018 0.00005 0.00038 -0.00053 0.00036 -0.00013 0.00002 -0.00011 -0.00034 0.00029 -0.00007 0.00019 -0.00002 -0.00005 0.00016 -0.00019 0.00028 -0.00004 -0.00013 -0.00008 -0.00010 0.00002 0.00007 -0.00002 0.00001 0.00002 -0.00006 -0.00007 0.00012 -0.00004 0.00000 0.00004 0.00001 0.00005 -0.00006 0.00004 0.00005 -0.00009 -0.00044 -0.00022 -0.00062 -0.00080 -0.00109 -0.00127 -0.00138 -0.00157 0.00174 0.00147 0.00123 0.00184 0.00157 0.00133 0.00180 0.00153 0.00129 -0.00391 -0.00370 -0.00363 -0.00413 -0.00391 -0.00385 -0.00353 -0.00331 -0.00325 -0.00078 -0.00085 -0.00089 -0.00105 -0.00112 -0.00116 -0.00089 -0.00096 -0.00101 0.00021 0.00037 0.00044 0.00060 0.00041 0.00065 0.00025 0.00049 -0.00036 -0.00059 -0.00020 -0.00043 -0.00005 -0.00004 -0.00029 -0.00029 -0.00005 0.00004 0.00019 0.00028 -0.00020 -0.00023 -0.00021 -0.00024 0.00025 0.00029 0.00017 0.00020 4.34367 3.25161 3.69969 3.60965 3.62342 3.61840 2.80323 2.08743 2.08693 2.09017 2.08571 2.08708 2.09121 2.09121 2.08763 2.08720 2.69361 2.69405 2.66502 2.06735 2.66625 2.06795 2.67281 2.07041 2.67225 2.07078 2.07028 1.86219 1.85852 1.93022 1.91994 1.93173 1.92847 1.89514 1.96838 2.25645 2.05718 1.93626 1.93541 1.92566 1.88673 1.88794 1.89031 1.95562 1.94345 1.90231 1.89710 1.87947 1.88346 1.90319 1.95836 1.95292 1.87844 1.88103 1.88692 2.10491 2.11210 2.06604 2.10570 2.08142 2.09603 2.10751 2.08705 2.08780 2.10186 2.08620 2.09509 2.09951 2.08814 2.09554 2.08551 2.09882 2.09885 -3.13718 -0.04948 2.24861 -0.84581 -1.93484 1.25393 0.15851 -2.93591 -1.11778 0.97908 3.07345 3.06664 -1.11969 0.97468 0.96678 3.06365 -1.12517 -1.31401 0.81497 2.89081 0.74138 2.87036 -1.33699 2.86102 -1.29319 0.78265 3.09730 -1.10652 1.01810 1.05025 3.12962 -1.02895 -1.07138 1.00798 3.13260 -0.91081 2.24845 2.17457 -0.94935 -3.11596 0.01686 0.00842 3.14124 3.13495 -0.05046 0.01064 3.10842 -0.01675 3.13401 3.13369 0.00126 -0.02153 3.11901 -3.11929 0.02125 0.00590 -3.13153 3.13828 0.00085 0.01313 -3.13262 -3.12740 0.01003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.008900 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263121e-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 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 4 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 2.2987 1.7207 1.9578 1.9102 1.9174 1.9148 1.4834 1.1046 1.1043 1.1061 1.1037 1.1045 1.1066 1.1066 1.1047 1.1045 1.4254 1.4256 1.4102 1.094 1.4109 1.0943 1.4144 1.0956 1.4141 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 1 4 4 4 5 5 6 2 2 3 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 7 6 7 7 3 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 106.6989 106.4862 110.5859 110.0215 110.7054 110.4479 108.5919 112.7721 129.2955 117.8646 110.9177 110.9214 110.3116 108.1094 108.1698 108.3126 112.068 111.335 108.9983 108.6846 107.687 107.9176 109.0356 112.2171 111.8783 107.6291 107.7824 108.1171 120.6082 121.013 118.3714 120.6493 119.256 120.0926 120.7549 119.5834 119.615 120.43 119.5303 120.0376 120.2921 119.6388 120.069 119.4886 120.251 120.26 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1 1 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 3 3 4 4 10 10 4 4 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 8 2 8 2 8 2 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 -179.7219 -2.8221 128.8711 -48.4153 -110.7956 71.918 9.1609 -168.1255 -64.1439 56.0129 176.025 175.5998 -64.2434 55.7687 55.2892 175.446 -64.5419 -75.0628 46.9063 165.8394 42.7146 164.6838 -76.3831 164.1264 -73.9044 45.0287 177.5071 -63.3502 58.3839 60.2352 179.3778 -58.888 -61.3344 57.8083 179.5424 -52.1977 128.8054 124.5686 -54.4283 -178.5548 0.9289 0.4681 179.9518 179.64 -2.8569 0.6212 178.1243 -0.9567 179.5681 179.5639 0.0887 -1.2307 178.7039 -178.733 1.2016 0.3494 -179.4102 179.822 0.0624 0.7381 -179.5023 -179.1963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.61926099999988 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27ClP2SiC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3;s3;s4;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.033987 0.000000 4.748758 3.081719 0.000000 2.914743 1.713045 1.905724 0.000000 5.977550 4.684027 1.880875 3.109552 0.000000 5.526414 3.736202 1.885283 3.119740 3.046047 0.000000 5.506465 3.707855 1.880979 3.107347 3.069860 3.046573 0.000000 3.088495 2.829320 2.892627 1.464456 3.274642 4.198878 4.199412 0.000000 3.602351 3.650837 3.678033 2.467670 3.762393 5.289705 4.545916 1.389715 0.000000 3.599669 3.649256 3.677656 2.467423 3.762043 4.534937 5.288525 1.389729 2.415821 0.000000 4.458635 4.905750 4.893284 3.746865 4.589546 6.435000 5.845667 2.407301 1.394993 2.789814 0.000000 4.456295 4.904398 4.892865 3.746530 4.589167 5.830240 6.440030 2.407118 2.789613 1.394864 2.416021 0.000000 4.829068 5.424768 5.399047 4.244062 4.951343 6.664372 6.676482 2.779605 2.415925 2.416093 1.394783 1.395002 0.000000 6.029936 4.945508 2.489987 3.323432 1.093887 4.007317 3.289799 3.199356 3.262989 3.865023 3.972490 4.480141 4.526860 0.000000 6.027779 4.944434 2.490462 3.322773 1.093868 3.258498 4.025002 3.197776 3.863112 3.261187 4.477892 3.970162 4.524410 1.775713 0.000000 6.964825 5.514875 2.482703 4.057832 1.094223 3.230490 3.259214 4.360322 4.811180 4.810326 5.610410 5.609601 5.969601 1.770961 1.771070 0.000000 5.526960 3.997831 2.488257 3.301337 3.278180 1.094011 4.003515 4.127857 5.362356 4.118159 6.364669 5.358261 6.362891 4.285211 3.114415 3.570546 0.000000 5.327775 3.441857 2.495299 3.360878 4.006195 1.093816 3.232624 4.640337 5.745196 5.053705 6.975998 6.418311 7.263435 4.877889 4.279803 4.223787 1.775143 0.000000 6.589359 4.753724 2.487231 4.065568 3.207813 1.094021 3.263687 5.076824 6.067125 5.411799 7.177819 6.632981 7.423846 4.217739 3.503452 3.009483 1.773901 1.772257 0.000000 6.572436 4.731242 2.483815 4.055871 3.230457 3.263782 1.094134 5.077127 5.418081 6.068489 6.644176 7.184362 7.434648 3.528822 4.237707 3.040415 4.272583 3.545253 3.103473 0.000000 5.309811 3.413758 2.493348 3.351798 4.024966 3.233220 1.093801 4.643100 5.073058 5.739814 6.440196 6.977419 7.276646 4.310538 4.887917 4.245737 4.236152 3.037962 3.544776 1.771130 0.000000 5.497098 3.957172 2.485343 3.285305 3.316010 4.004883 1.094025 4.131809 4.133993 5.368594 5.382977 6.380271 6.386293 3.164432 4.317849 3.613831 4.869975 4.236136 4.273446 1.772829 1.774570 0.000000 3.816531 3.667589 3.710598 2.696446 3.966557 5.475467 4.106236 2.161149 1.086807 3.405309 2.147376 3.876363 3.396087 3.349244 4.343036 4.917858 5.754266 5.846160 6.193720 4.999589 4.595303 3.488008 0.000000 3.812057 3.664796 3.709887 2.696029 3.965897 4.092362 5.467506 2.161145 3.405290 1.086789 3.876546 2.147320 3.396287 4.344530 3.347954 4.916298 3.472959 4.566350 4.993750 6.190934 5.829436 5.753431 4.311137 0.000000 5.175180 5.697265 5.675195 4.619764 5.287925 7.330119 6.387004 3.392310 2.154143 3.875791 1.085977 3.400204 2.154013 4.507395 5.284434 6.239388 7.340585 7.865988 8.023923 7.155483 7.000281 5.765755 2.469936 4.962519 0.000000 5.171780 5.695453 5.674817 4.619530 5.287548 6.367253 7.333822 3.392268 3.875653 2.154151 3.400132 1.086040 2.154111 5.286787 4.505348 6.238302 5.736201 6.970833 7.141739 8.030623 7.863114 7.356108 4.962398 2.470056 4.297037 0.000000 5.736002 6.480419 6.439529 5.330046 5.839766 7.686088 7.700611 3.865589 3.400103 3.400203 2.153961 2.154137 1.085984 5.357071 5.354531 6.806576 7.337908 8.315934 8.412749 8.425967 8.331411 7.365320 4.291044 4.291174 2.480892 2.480875 0.000000 0.6493363 0.4651952 0.3303520 -9.90533 -9.90532 -9.90497 -9.90494 -9.90289 -9.87032 -9.86983 -9.86849 -9.17770 -7.00158 -6.99060 -6.98926 -6.35589 -5.06516 -4.57621 -4.56944 -4.56646 -3.47625 -3.47496 -3.47484 -0.80055 -0.78375 -0.71375 -0.68417 -0.65905 -0.63253 -0.61783 -0.61660 -0.55424 -0.55254 -0.49868 -0.46343 -0.42460 -0.41404 -0.40139 -0.38674 -0.38200 -0.38111 -0.36795 -0.36735 -0.35289 -0.35128 -0.34224 -0.34168 -0.31809 -0.31487 -0.30969 -0.30770 -0.27902 -0.27411 -0.26996 -0.24512 -0.23203 -0.22098 -0.21843 -0.09842 -0.04563 -0.03888 -0.03638 0.06052 0.07150 0.07962 0.08101 0.08806 0.09837 0.12391 0.13240 0.13277 0.13712 0.14188 0.14540 0.15465 0.15590 0.16398 0.17531 0.17612 0.19090 0.19293 0.20445 0.21292 0.22528 0.22845 0.23919 0.25435 0.25824 0.27006 0.27348 0.28056 0.28800 0.29089 0.30869 0.31724 0.32706 0.32808 0.33807 0.35336 0.36435 0.36775 0.39032 0.40017 0.40114 0.41343 0.41960 0.42005 0.42780 0.44524 0.45362 0.45680 0.47088 0.49380 0.49734 0.52047 0.52684 0.55608 0.56076 0.57521 0.60637 0.61759 0.62515 0.63880 0.65370 0.65958 0.67047 0.69404 0.71439 0.74371 0.75703 0.78192 0.84995 0.89593 0.89763 0.92941 0.93051 0.94376 0.96985 0.97922 1.03620 1.05545 1.06078 1.09398 1.10715 1.10938 1.12459 1.12677 1.14862 1.16900 1.17194 1.17543 1.24530 1.25802 1.34254 1.51131 4.61409 4.64549 4.70156 5.02266 5.02735 5.06380 5.61228 5.87976 5.92341 5.92634 6.23361 8.63501 22.33810 22.53256 22.55902 22.60012 22.61321 22.61588 22.62789 22.68713 22.68801 22.80203 142.97720 166.57862 217.50498 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 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2.465821 2.824789 1.410934 2.443192 0.000000 5.275017 5.593737 5.520356 4.336578 5.382965 5.942027 7.270120 2.853333 2.451489 2.450112 1.414408 1.414063 0.000000 6.034640 4.393862 2.525061 3.328689 1.104619 4.106950 3.319235 3.749139 4.133244 4.476872 5.083391 5.381137 5.645499 0.000000 6.248104 4.811051 2.524899 3.256356 1.104318 3.401186 4.100535 3.138386 3.758201 3.307426 4.399129 4.040398 4.531181 1.788306 0.000000 7.191470 5.323323 2.517810 4.075152 1.106094 3.321592 3.387495 4.510114 5.270920 4.759140 6.101201 5.683007 6.292154 1.790428 1.791798 0.000000 6.535405 4.938513 2.546471 3.544240 3.255436 1.103700 4.070532 3.735609 5.067730 3.130823 5.749469 4.157939 5.380384 4.308773 3.152269 3.422825 0.000000 5.862187 4.142518 2.537108 3.299463 4.094459 1.104453 3.449589 3.990525 5.407422 3.718306 6.337081 4.979703 6.167242 4.965395 4.328295 4.375050 1.794155 0.000000 7.104059 5.109874 2.506448 4.119435 3.482458 1.106618 3.169437 4.848197 6.176223 4.635270 7.098174 5.818875 6.954083 4.439552 3.899800 3.305594 1.784631 1.787860 0.000000 6.690578 4.400214 2.504632 4.123320 3.331748 3.302697 1.106618 5.376205 6.360387 5.934094 7.599999 7.256336 7.999962 3.590584 4.356245 3.203644 4.238958 3.789755 2.984668 0.000000 5.421703 3.161937 2.546858 3.429095 4.112126 3.321762 1.104732 4.868732 5.893445 5.536612 7.224116 6.939785 7.682962 4.348040 4.979528 4.394345 4.382579 3.302461 3.399787 1.784804 0.000000 5.412554 3.226736 2.542122 3.381906 3.364608 4.087528 1.104480 4.729455 5.430438 5.671298 6.775742 6.976406 7.458147 3.166965 4.360705 3.713329 4.963582 4.444969 4.216931 1.786345 1.788616 0.000000 3.004019 3.236692 4.319698 2.734445 4.408523 5.709301 5.399378 2.180102 1.094004 3.440250 2.175476 3.918787 3.442146 4.099305 4.193782 5.510013 5.765196 5.937693 6.642029 6.328131 5.816573 5.135109 0.000000 5.062595 4.208960 3.197488 2.749339 3.947909 2.777130 4.964790 2.184110 3.442548 1.094333 3.916137 2.171250 3.438135 4.722684 3.485368 4.640562 2.271538 2.817245 3.834016 5.563938 5.166840 5.593617 4.348011 0.000000 4.782626 5.531013 6.137886 4.695953 5.844859 7.126345 7.580616 3.451982 2.170754 3.917665 1.095611 3.437925 2.179982 5.685993 5.184334 6.864706 6.808835 7.392794 8.115475 8.410596 8.048749 7.447906 2.498778 5.011737 0.000000 6.273763 6.145222 5.410425 4.703123 5.515320 5.092327 7.278613 3.454483 3.920499 2.172722 3.438341 1.095805 2.180168 6.159459 4.642455 6.199560 4.281806 5.227098 6.041073 7.854692 7.590930 7.772296 5.014475 2.493710 4.346860 0.000000 6.177396 6.663459 6.568832 5.432112 6.308817 6.900590 8.343079 3.948871 3.443990 3.443248 2.182210 2.181995 1.095540 6.561197 5.382536 7.164147 6.248415 7.131380 7.889311 9.044956 8.770409 8.527835 4.346826 4.342553 2.514759 2.515196 0.000000 0.5852496 0.4577695 0.2995411 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 33208 LenC2= 6389 LenP2D= 19928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.05D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1478.87317178098 -1476.27265384717 2.600517933816 -1479.12300052080 -2.850346673629 -1479.36439960428 -0.241399083478 -1479.36868217087 -0.004282566596 -1479.38431857156 -0.015636400688 -1479.38484603523 -0.000527463667 -1479.38500977980 -0.000163744570 -1479.38502635125 -0.000016571453 -1479.38517385997 -0.000147508724 -1479.38517427821 -0.000000418234 -1479.38517442963 -0.000000151419 -1479.38517456507 -0.000000135444 -1479.38517458194 -0.000000016872 -1479.38517458434 -0.000000002402 -1479.38517458462 -0.000000000271 -1479.38517458466 -0.000000000049 -1479.38517458466 0.000000000000 -1479.38517458 18 1.474988779152e+03 -5.676474825952e+03 1.631915695478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96013968e-01 -1.01607833e+00 -1.30323176e-02 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 17 15 14 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.068038276 0.042628377 0.000304606 -0.063136306 -0.030304784 -0.000285583 -0.007322325 -0.005649298 0.001883481 -0.015325544 0.002337002 0.000216980 0.004372639 0.000209663 -0.001144369 0.001158077 0.003135745 0.002746135 0.000354243 0.001833954 -0.004070887 -0.017913849 0.008029687 0.000037761 0.005777695 -0.003177236 -0.017686277 0.005732896 -0.003315034 0.017665390 0.004565519 -0.002144508 -0.009198067 0.004735144 -0.002299162 0.009119651 0.013204589 -0.005107684 0.000122559 0.005227175 -0.002729955 -0.004636614 0.005044753 -0.002283847 0.004642475 -0.006083508 -0.004104706 -0.000003999 0.002459592 -0.000201821 0.007067235 -0.003372938 0.006617350 0.001499932 -0.005225285 -0.005335209 0.000062979 -0.005303768 -0.005275900 -0.000293033 -0.003103497 0.006709856 -0.000894934 0.002382033 0.000115419 -0.007143646 -0.004370113 0.002313961 -0.003757603 -0.004385462 0.002291004 0.003773419 0.003097402 -0.000962545 -0.005890729 0.003057524 -0.001000408 0.005858971 0.006335038 -0.002329923 0.000004166 0.068038276 0.013133392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1479.41314224968 -1479.41328808074 -0.000145831053 -1479.41328611182 0.000001968921 -1479.41328869519 -0.000002583376 -1479.41330020375 -0.000011508561 -1479.41329990247 0.000000301284 -1479.41330024103 -0.000000338565 -1479.41330049890 -0.000000257864 -1479.41330060610 -0.000000107201 -1479.41330060714 -0.000000001044 -1479.41330060725 -0.000000000112 -1479.41330060724 0.000000000019 -1479.41330060728 -0.000000000042 -1479.41330061 13 1.473931269585e+03 -5.612291885277e+03 1.600426904780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 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 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-0.14419 0.07248 0.67034 0.25952 -0.51676 0.84063 -0.07814 0.16833 0.08173 0.36120 0.22825 -0.00532 0.71123 0.03834 -0.05243 0.46872 -0.23584 1.17161 -1.35423 1.45976 -0.85875 1.23189 -0.07089 0.28787 0.86674 0.41894 0.13693 0.57683 0.04518 -0.35237 -0.46390 0.35041 -0.30172 0.05938 0.32032 0.05730 -0.26632 -1.05247 0.08345 -2.00299 -2.49534 -0.86633 0.90934 1.43229 -0.21068 0.28428 0.90707 0.05379 -0.23790 -0.06571 0.27416 -0.24071 0.23448 -0.21023 -0.64269 -0.19557 -0.38495 -0.12636 0.86150 -0.00229 0.10569 -0.22528 -0.27434 -0.33223 0.01554 -0.23106 -0.94526 2.53918 0.06962 1.43816 0.82988 1.72164 -2.26825 1.13253 -2.12902 0.00214 0.01522 -0.01147 -0.04008 -0.00733 -0.00775 -0.02596 0.02965 -0.00392 -0.01525 0.00946 0.00424 -0.09601 -0.11286 -0.00510 0.03325 0.02247 0.01089 -0.04076 0.07151 0.03837 -0.03704 -0.00421 0.00225 0.00038 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 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 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22401 0.97421 1.01292 1.07661 0.95564 1.79066 1.79576 1.80021 0.22914 0.22894 0.22893 0.75553 0.81999 0.87472 0.81990 0.93020 1.01140 0.74271 1.22656 0.96285 1.02168 1.05749 0.94976 1.82391 1.82756 1.82981 0.16827 0.16740 0.16679 0.46276 0.50855 0.53712 0.39338 0.23484 0.47282 0.74954 1.22056 0.89634 1.08505 0.80976 0.27336 1.97355 1.97407 1.97555 0.01091 0.01082 0.00996 0.42614 0.42665 0.44734 0.12779 0.11131 0.13593 1.17456 0.81384 0.72706 0.89277 0.91906 0.87423 0.75376 0.29901 0.17444 0.33861 1.17416 0.81442 0.70430 0.83398 0.91585 0.92066 0.91554 0.23205 0.25980 0.23427 1.17418 0.81442 0.70387 0.83630 0.90896 0.91339 0.92563 0.23736 0.23448 0.26708 1.17416 0.81445 0.70323 0.83467 0.92069 0.91346 0.91832 0.27542 0.23326 0.24218 1.17440 0.81391 0.75591 0.41320 0.87946 0.79085 0.91412 -0.19390 0.16527 -0.24727 1.17442 0.81399 0.75630 0.55166 0.89511 0.76809 0.93523 0.04978 0.21602 0.21591 1.17439 0.81398 0.75323 0.55698 0.92515 0.77187 0.91193 0.09928 0.23539 0.12240 1.17442 0.81414 0.75677 0.52028 0.91650 0.76834 0.91980 0.09493 0.21548 0.04047 1.17441 0.81413 0.75502 0.52453 0.90320 0.76950 0.93244 -0.01580 0.23703 0.14022 1.17443 0.81416 0.75625 0.53600 0.92498 0.76757 0.90691 0.13481 0.22966 -0.00857 0.50228 0.25277 0.50205 0.23891 0.50206 0.26284 0.50430 0.25322 0.50218 0.24786 0.50202 0.25352 0.50232 0.25565 0.50222 0.24850 0.50212 0.24874 0.51452 0.22821 0.51775 0.23814 0.51539 0.25388 0.51570 0.25592 0.51556 0.25287 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 Cl P Si C C C C C C C C C C H H H H H H H H H H H H H H -0.272614 0.445727 1.335366 -0.967336 -1.005034 -1.015671 -1.029841 0.534041 -0.376502 -0.364609 -0.221124 -0.234691 -0.236198 0.244958 0.259043 0.235098 0.242478 0.249959 0.244458 0.242028 0.249272 0.249137 0.257270 0.244105 0.230733 0.228375 0.231571 0.00000 -5.79464636e-01 -1.50081716e+00 6.44031584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4729 -3.8147 1.6370 4.4046 -89.6669 -112.1757 -97.9874 -2.4786 0.5680 4.0342 10.2765 -12.2324 1.9559 -2.4786 0.5680 4.0342 102.9516 -100.0955 114.4439 13.4222 -42.8376 38.1005 37.5500 -37.3139 56.0909 -0.9152 -2604.7117 -1707.1195 -1027.3824 -93.5962 -119.4390 -84.7869 398.4629 -81.1075 357.1900 -723.4613 -619.7533 -476.5728 105.8414 -24.5401 -41.2867 0 -1479.4133006 3.261E-9 2.364E-5 7.6403058,-9.0944726,1.4541668,-1.84275,0.4222933,2.9993317 C01 [X(C10H14Cl1P1Si1)] -0.5794646 -1.5008172 0.6440316 @ -0.000012602 -0.000013354 0.000032535 0.000023166 0.000008785 0.000011376 0.000048800 -0.000061308 -0.000037950 -0.000087107 0.000040892 -0.000029914 -0.000045064 0.000041787 0.000000447 0.000000270 -0.000010737 0.000027044 0.000019157 0.000016554 0.000044841 0.000069324 -0.000013440 0.000046091 -0.000045963 0.000009518 -0.000008088 -0.000011928 -0.000009370 -0.000014591 0.000021824 -0.000005989 0.000006686 -0.000002890 -0.000001366 -0.000005761 0.000000194 0.000007657 -0.000028273 0.000019049 -0.000006962 -0.000013207 0.000008976 0.000000478 0.000007959 0.000014725 -0.000002110 -0.000021761 0.000000045 -0.000040163 -0.000010304 0.000002932 -0.000009102 0.000009080 -0.000001092 -0.000004204 0.000003700 -0.000013901 0.000008881 -0.000005246 -0.000000061 0.000006583 0.000014577 -0.000021810 0.000012859 -0.000011078 -0.000002714 0.000034810 0.000004845 0.000008384 0.000004158 -0.000004506 -0.000002269 0.000013278 -0.000009131 0.000009038 -0.000016508 -0.000003658 0.000001518 -0.000011628 -0.000005713 214.61926099999988 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3;1/E:(1,2,3)(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;/rA:27Cl0P1SiC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000144654 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14ClPSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.61926099999988 0 1 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3;1/E:(1,2,3)(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;/rA:27Cl0P1SiC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30297.inp" -scrdir="/scratch/" chk=000144654-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 000144654 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 35 31 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 27.9769284 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 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000201 0.000060 0.102545 0.033160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.276820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.5204092012 182 404 182 60 60 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 27 27 27 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 0 214.61926099999988 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3;1/E:(1,2,3)(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;/rA:27Cl0P1SiC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298666 0.000000 5.090008 3.066163 0.000000 3.243070 1.720653 1.957783 0.000000 6.159386 4.420702 1.910244 3.099123 0.000000 6.160522 4.317102 1.917350 3.185729 3.148839 0.000000 5.588708 3.297299 1.914779 3.172730 3.141828 3.111851 0.000000 3.484669 2.897218 2.957684 1.483353 3.476006 3.812808 4.528540 0.000000 3.375035 3.486829 4.082962 2.526909 4.183670 5.180952 5.481575 1.425410 0.000000 4.562673 4.030556 3.441404 2.532157 3.899420 3.572595 5.236533 1.425612 2.448550 0.000000 4.384208 4.849138 5.233251 3.821810 5.079522 6.089252 6.783446 2.463740 1.410227 2.822067 0.000000 5.340370 5.249686 4.759229 3.826936 4.864468 4.806063 6.593855 2.465820 2.824789 1.410933 2.443192 0.000000 5.275016 5.593737 5.520356 4.336578 5.382965 5.942027 7.270121 2.853333 2.451489 2.450113 1.414408 1.414063 0.000000 6.034640 4.393863 2.525061 3.328689 1.104619 4.106950 3.319235 3.749139 4.133244 4.476872 5.083392 5.381136 5.645500 0.000000 6.248104 4.811051 2.524899 3.256356 1.104318 3.401186 4.100535 3.138386 3.758201 3.307426 4.399129 4.040398 4.531182 1.788306 0.000000 7.191470 5.323323 2.517810 4.075152 1.106094 3.321592 3.387495 4.510114 5.270920 4.759141 6.101202 5.683007 6.292155 1.790428 1.791799 0.000000 6.535405 4.938513 2.546471 3.544240 3.255435 1.103700 4.070532 3.735608 5.067729 3.130823 5.749469 4.157939 5.380384 4.308773 3.152269 3.422825 0.000000 5.862187 4.142518 2.537108 3.299463 4.094458 1.104453 3.449588 3.990525 5.407421 3.718306 6.337081 4.979703 6.167243 4.965395 4.328295 4.375050 1.794156 0.000000 7.104059 5.109874 2.506448 4.119435 3.482457 1.106618 3.169437 4.848196 6.176222 4.635270 7.098173 5.818874 6.954083 4.439552 3.899800 3.305594 1.784630 1.787860 0.000000 6.690578 4.400214 2.504632 4.123320 3.331748 3.302697 1.106618 5.376205 6.360387 5.934095 7.599999 7.256336 7.999962 3.590584 4.356244 3.203644 4.238958 3.789755 2.984668 0.000000 5.421704 3.161937 2.546858 3.429095 4.112125 3.321762 1.104732 4.868732 5.893445 5.536612 7.224116 6.939784 7.682962 4.348040 4.979528 4.394345 4.382579 3.302461 3.399787 1.784804 0.000000 5.412554 3.226736 2.542122 3.381907 3.364607 4.087528 1.104480 4.729455 5.430438 5.671298 6.775742 6.976406 7.458147 3.166965 4.360705 3.713329 4.963582 4.444969 4.216930 1.786345 1.788615 0.000000 3.004018 3.236692 4.319698 2.734445 4.408523 5.709300 5.399379 2.180102 1.094004 3.440251 2.175477 3.918787 3.442147 4.099304 4.193782 5.510012 5.765195 5.937693 6.642029 6.328130 5.816572 5.135109 0.000000 5.062595 4.208960 3.197487 2.749338 3.947908 2.777129 4.964790 2.184110 3.442548 1.094333 3.916137 2.171250 3.438135 4.722684 3.485368 4.640562 2.271537 2.817245 3.834015 5.563938 5.166840 5.593616 4.348011 0.000000 4.782625 5.531014 6.137886 4.695952 5.844860 7.126345 7.580616 3.451982 2.170755 3.917665 1.095611 3.437925 2.179981 5.685994 5.184335 6.864706 6.808835 7.392794 8.115475 8.410596 8.048749 7.447907 2.498779 5.011737 0.000000 6.273763 6.145222 5.410425 4.703123 5.515320 5.092327 7.278614 3.454483 3.920499 2.172722 3.438341 1.095805 2.180168 6.159460 4.642456 6.199560 4.281807 5.227098 6.041073 7.854692 7.590930 7.772296 5.014475 2.493710 4.346859 0.000000 6.177395 6.663459 6.568832 5.432111 6.308816 6.900589 8.343080 3.948871 3.443990 3.443248 2.182209 2.181995 1.095539 6.561197 5.382536 7.164148 6.248415 7.131380 7.889310 9.044956 8.770409 8.527835 4.346826 4.342553 2.514758 2.515195 0.000000 C10H14ClPSi 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 0 214.61926099999988 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3;1/E:(1,2,3)(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;/rA:27Cl0P1SiC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5852496 0.4577695 0.2995410 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= 7021 NPrTT= 33208 LenC2= 6389 LenP2D= 19928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.05D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1478.95049876781 -1478.62226693345 0.328231834362 -1479.18780968982 -0.565542756376 -1479.39790432393 -0.210094634112 -1479.38865413250 0.009250191431 -1479.40666901383 -0.018014881327 -1479.41283824609 -0.006169232257 -1479.41306758493 -0.000229338840 -1479.41310194266 -0.000034357728 -1479.41310327117 -0.000001328509 -1479.41330412327 -0.000200852105 -1479.41330450297 -0.000000379702 -1479.41330401979 0.000000483185 -1479.41330473123 -0.000000711445 -1479.41330478023 -0.000000048997 -1479.41330478304 -0.000000002806 -1479.41330478325 -0.000000000217 -1479.41330478327 -0.000000000019 -1479.41330478326 0.000000000016 -1479.41330478 19 1.473931406216e+03 -5.612292040942e+03 1.600426920742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741759. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 5.84D+02 1.68D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 1.64D+02 2.71D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 1.59D+00 2.70D-01. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 1.17D-03 6.90D-03. 52 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 1.50D-07 2.69D-05. 5 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 1.06D-11 2.75D-07. 2 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 1.72D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.795 9.721 191.194 -8.461 9.207 117.857 379.739 19.124 426.481 -25.671 31.137 214.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1268.500S 2017-07-19T00:47:51.000+02:00 -100.67235 -76.38219 -65.46192 -9.93448 -9.93099 -9.91534 -9.91442 -9.91395 -9.91337 -9.91243 -9.88653 -9.88427 -9.88180 -9.15048 -6.97484 -6.96379 -6.96311 -6.35764 -5.08219 -4.57825 -4.57159 -4.56922 -3.49381 -3.49209 -3.49179 -0.78737 -0.72863 -0.70560 -0.68197 -0.66109 -0.63697 -0.62345 -0.62188 -0.55664 -0.55123 -0.49453 -0.46222 -0.43127 -0.41021 -0.40063 -0.38630 -0.38238 -0.37528 -0.37244 -0.36661 -0.35869 -0.35522 -0.34853 -0.33855 -0.32120 -0.31142 -0.29693 -0.28573 -0.27865 -0.27316 -0.27173 -0.24371 -0.23803 -0.22974 -0.21223 -0.10631 -0.08682 -0.04418 -0.03750 0.05002 0.05454 0.06067 0.06552 0.07909 0.08939 0.11196 0.11871 0.12506 0.12828 0.13388 0.13710 0.14215 0.14963 0.15400 0.16567 0.17477 0.18258 0.18597 0.20159 0.21214 0.21421 0.21482 0.22992 0.24676 0.25349 0.25938 0.26434 0.27994 0.29057 0.30481 0.30829 0.31863 0.33345 0.34237 0.34678 0.35124 0.35688 0.37461 0.38490 0.38888 0.39631 0.40071 0.41309 0.42471 0.42813 0.44005 0.44686 0.44920 0.45915 0.48328 0.49006 0.50090 0.50260 0.53213 0.53797 0.57301 0.59191 0.61533 0.61766 0.62794 0.64216 0.66360 0.68869 0.71349 0.72185 0.74377 0.75988 0.76867 0.85829 0.86689 0.88868 0.90818 0.92572 0.93145 0.97318 0.97646 1.01613 1.04429 1.06245 1.07164 1.08177 1.09877 1.10884 1.11834 1.12519 1.14392 1.16167 1.20175 1.22172 1.28620 1.37426 1.49418 4.60856 4.70430 4.70892 4.96505 4.98960 5.05347 5.58632 5.89527 5.93088 5.94398 6.22746 8.61801 22.33321 22.52575 22.54608 22.58461 22.58922 22.60599 22.60843 22.66557 22.67324 22.77028 142.94504 166.57915 217.47983 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 Cl P Si C C C C C C C C C C H H H H H H H H H H H H H H -0.272624 0.445623 1.335639 -0.967365 -1.005149 -1.015754 -1.029832 0.534134 -0.376465 -0.364552 -0.221113 -0.234733 -0.236253 0.244983 0.259050 0.235126 0.242476 0.249963 0.244443 0.242009 0.249256 0.249124 0.257246 0.244050 0.230725 0.228397 0.231595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl P Si C C C C C C C C C C -0.272624 0.445623 1.335639 -0.967365 -0.265991 -0.278872 -0.289443 0.534134 -0.119219 -0.120501 0.009611 -0.006336 -0.004657 0.00000 8.68798674e-01 -1.48354085e+00 2.19600170e-01 2.02794932e+02 9.72128097e+00 1.91193779e+02 -8.46103767e+00 9.20655731e+00 1.17857383e+02 -11.1281 -10.4825 0.0014 0.0017 0.0035 6.5760 9.5224 35.5863 63.1458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.4736 35.2308 63.1242 83.6434 105.5083 127.7225 139.4479 152.0242 160.6919 167.5472 173.3948 180.4750 217.6777 221.8473 236.2242 295.3016 363.2306 398.2926 418.3289 470.7188 546.4310 592.0531 614.2647 641.1001 689.2585 696.6681 700.1938 750.2877 757.5414 802.9162 811.3240 830.3273 845.8319 902.8882 906.1516 916.2868 924.7486 974.4646 985.7522 991.5858 995.9391 1033.0640 1082.4826 1172.9033 1191.9753 1271.4280 1292.1760 1297.2178 1309.6888 1312.9270 1367.0251 1428.6923 1439.4848 1443.3001 1445.6970 1451.0065 1456.0268 1461.2581 1473.2891 1574.6977 1599.6595 2982.2086 2984.2670 2985.1321 3079.8710 3083.8237 3087.6743 3094.9309 3098.3793 3101.6031 3127.8171 3137.6903 3154.0139 3163.4161 3172.2100 3.3100 3.7487 5.3739 4.9933 4.6046 2.2930 1.0491 1.7924 1.1857 2.4041 4.6647 2.6758 2.5753 3.2130 3.6284 4.3092 8.2604 2.9485 16.4757 4.6832 4.7165 4.4794 6.4128 6.0590 3.3348 1.9203 2.7936 1.1960 1.9397 1.3872 1.3527 4.1050 1.2462 1.4716 1.4766 1.4770 1.5440 1.3885 4.9006 5.1357 1.5212 2.0237 1.6303 1.0525 1.1150 4.6398 1.1991 1.2018 1.2106 1.3678 5.3543 2.3204 1.0562 1.0553 1.0535 1.0489 1.0533 1.0505 2.2142 5.6858 6.0039 1.0350 1.0344 1.0342 1.0973 1.0972 1.0980 1.0987 1.0988 1.0993 1.0848 1.0887 1.0932 1.0951 1.1003 0.0000 0.0027 0.0126 0.0206 0.0302 0.0220 0.0120 0.0244 0.0180 0.0398 0.0826 0.0514 0.0719 0.0932 0.1193 0.2214 0.6421 0.2756 1.6988 0.6114 0.8297 0.9251 1.4256 1.4672 0.9334 0.5491 0.8070 0.3967 0.6558 0.5269 0.5246 1.6675 0.5253 0.7068 0.7144 0.7306 0.7779 0.7768 2.8057 2.9751 0.8890 1.2725 1.1255 0.8531 0.9334 4.4190 1.1796 1.1915 1.2234 1.3891 5.8953 2.7906 1.2895 1.2952 1.2973 1.3012 1.3157 1.3216 2.8317 8.3068 9.0519 5.4232 5.4275 5.4296 6.1326 6.1477 6.1676 6.2008 6.2152 6.2306 6.2529 6.3153 6.4074 6.4570 6.5238 0.2433 0.5968 0.8227 0.5150 0.4082 0.3168 0.0241 0.1118 0.0180 0.0930 1.4483 0.2129 0.7045 2.6361 5.0150 19.1192 5.6148 3.1889 37.2451 21.0157 5.9714 5.1786 0.3070 2.8952 11.3953 44.6924 6.4203 1.2244 27.3615 12.0850 14.3814 28.4003 4.2180 58.8676 73.3129 203.1519 73.3899 0.1979 5.7012 11.4742 4.2150 8.3885 12.2792 0.0160 0.6096 3.0901 39.3176 36.2445 23.2580 2.3118 0.1643 6.5169 0.6659 1.6810 2.7902 11.2757 8.3148 18.4550 9.8768 2.5002 0.2614 9.6785 11.0663 13.4983 10.1114 17.5591 18.6662 9.9472 9.9448 13.9210 0.5243 8.0898 24.6955 21.1033 11.9762 17 15 14 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.01 -0.01 0.01 0.14 0.14 -0.07 -0.17 0.11 0.04 0.00 -0.14 0.01 0.01 -0.03 0.07 -0.08 0.06 -0.04 0.11 -0.13 0.07 -0.08 0.04 -0.04 0.11 -0.14 0.02 0.01 -0.05 0.06 0.24 0.09 -0.02 0.16 0.22 -0.01 0.12 0.17 -0.15 -0.12 0.19 -0.01 -0.23 0.05 -0.10 -0.26 0.14 0.03 0.00 -0.12 0.02 -0.08 -0.21 0.08 0.09 -0.18 0.11 -0.15 0.13 -0.08 0.19 -0.20 0.11 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