Gaussian 09 GINC-KIMIK2019 CBGUSER 000139878 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.2459 0 1 AuxInfo=1/0/N:9,4,5,3,1;6,7,8,2/E:(2,3);(1,2,3)/CRV:5.3;4.3/rA:29Si3Si3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2415.inp" -scrdir="/scratch/" chk=000139878.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 000139878 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 28 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 2.3552 1.8578 1.8578 1.8578 1.858 1.8578 1.8578 1.523 1.0964 1.0964 1.0944 1.0945 1.0945 1.0944 1.0944 1.0944 1.0944 1.0945 1.0944 1.0945 1.0945 1.0945 1.0944 1.0944 1.0945 1.0951 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 107.3575 107.3638 107.3618 111.4882 111.5008 111.5003 107.3497 107.3613 107.3577 111.504 111.4953 111.5034 115.6086 109.1077 109.0931 108.0518 108.2348 106.3513 110.8285 111.3076 111.3106 107.5968 107.6851 107.9439 111.3079 111.3131 110.7988 107.9518 107.6758 107.6267 111.3323 110.7113 111.3342 107.6629 107.9645 107.6708 110.7199 111.3346 111.3331 107.6666 107.6702 107.9512 111.344 111.3354 110.7043 107.9591 107.6694 107.6634 110.0731 111.5251 111.5503 107.7723 107.7475 108.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 179.9906 -60.0065 59.9999 60.0007 -179.9964 -59.99 -60.0058 59.9971 -179.9965 -177.3246 -55.3384 60.4597 -59.9967 61.9895 177.7876 65.343 -172.6709 -56.8727 -178.8216 -59.1142 61.3576 63.8542 -176.4383 -55.9665 -61.4857 58.2218 178.6936 -61.0099 59.4738 179.2027 56.32 176.8037 -63.4674 -178.3471 -57.8634 61.8655 60.2649 179.9937 -60.2661 -57.064 62.6649 -177.595 177.5845 -62.6866 57.0536 -179.9389 -60.1981 60.3167 -62.6171 57.1238 177.6386 62.7299 -177.5293 -57.0144 -60.4687 60.0642 179.7911 -177.7836 -57.2507 62.4763 56.8646 177.3975 -62.8755 -179.7967 -60.228 60.6495 57.655 177.2236 -61.8988 -57.1249 62.4438 -176.6787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 5253 NPrTT= 24118 LenC2= 5077 LenP2D= 16000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.17D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00244 0.00461 0.01322 0.01323 0.01326 0.01326 0.01327 0.02569 0.03810 0.05173 0.05196 0.05212 0.05235 0.05308 0.05499 0.05519 0.05861 0.05998 0.06129 0.06131 0.06138 0.06155 0.06167 0.06171 0.06194 0.06195 0.06201 0.08824 0.11992 0.12498 0.14668 0.14723 0.14746 0.14804 0.14824 0.15929 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16037 0.16259 0.17250 0.20354 0.22025 0.22038 0.22044 0.22045 0.22052 0.23071 0.32094 0.34051 0.34083 0.34185 0.34194 0.34244 0.34293 0.34295 0.34297 0.34297 0.34300 0.34301 0.34303 0.34304 0.34304 0.34306 0.34306 0.34308 0.34312 0.34315 0.38902 RFO step: Lambda=-9.41117514D-08. 1 2 3 0.00262656 0.00000490 0.00000000 0.00000413 0.00000017 0.00000017 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 A49 A50 A51 A52 A53 A54 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 4.55580 3.65515 3.63640 3.63695 3.63494 3.63520 3.63553 2.93089 2.09604 2.09600 2.09126 2.08965 2.08977 2.08979 2.08958 2.09142 2.08960 2.09171 2.08957 2.09168 2.08954 2.08952 2.08955 2.08964 2.09168 2.09125 2.09031 2.09024 1.91766 1.91282 1.91335 1.90954 1.90897 1.90139 1.91593 1.92201 1.91890 1.90095 1.90140 1.90438 1.99005 1.89451 1.89172 1.91566 1.91533 1.85128 1.93734 1.93751 1.94037 1.87958 1.88429 1.88230 1.94053 1.93610 1.93844 1.88271 1.88401 1.87961 1.94041 1.93079 1.94142 1.88285 1.88340 1.88264 1.93072 1.94051 1.94200 1.88260 1.88247 1.88320 1.94216 1.93950 1.93145 1.88332 1.88233 1.88275 1.94462 1.94338 1.94348 1.87534 1.87544 1.87813 -3.11920 -1.02638 1.07255 1.06524 -3.12513 -1.02619 -1.02082 1.07199 -3.11226 -3.12242 -0.98127 1.02211 -1.02169 1.11946 3.12285 1.05974 -3.08230 -1.07891 -3.12794 -1.03798 1.05743 1.05156 3.14152 -1.04626 -1.03454 1.05541 -3.13236 -1.04818 1.04691 3.13671 1.05549 -3.13262 -1.04282 -3.14124 -1.04616 1.04364 1.04834 3.14000 -1.05113 -1.05727 1.03439 3.12645 -3.13278 -1.04112 1.05094 -3.11796 -1.02660 1.07306 -1.01609 1.07526 -3.10826 1.05755 -3.13428 -1.03462 -1.07569 1.02355 3.11491 3.10725 -1.07670 1.01466 1.03388 3.13312 -1.05870 -3.13303 -1.03963 1.05655 1.02060 3.11400 -1.07300 -1.00735 1.08605 -3.10096 0.00000 0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00038 0.00030 0.00012 0.00009 0.00015 0.00012 0.00013 -0.00027 -0.00003 -0.00005 -0.00012 -0.00003 -0.00004 -0.00004 -0.00003 -0.00013 -0.00004 -0.00012 -0.00003 -0.00012 -0.00005 -0.00004 -0.00004 -0.00004 -0.00012 -0.00002 -0.00004 -0.00001 -0.00008 -0.00031 -0.00020 0.00002 0.00033 0.00023 -0.00037 -0.00005 -0.00019 0.00030 0.00012 0.00020 -0.00009 -0.00043 -0.00007 0.00024 0.00028 0.00005 0.00014 -0.00027 -0.00036 0.00026 0.00024 0.00001 -0.00018 -0.00045 0.00011 0.00001 0.00027 0.00027 -0.00022 0.00011 -0.00039 0.00026 0.00000 0.00027 0.00004 -0.00015 -0.00041 0.00025 0.00028 0.00002 -0.00034 -0.00023 0.00002 0.00002 0.00030 0.00026 0.00010 -0.00011 -0.00005 0.00002 0.00000 0.00004 0.00039 0.00050 0.00060 0.00060 0.00071 0.00081 0.00062 0.00074 0.00083 -0.00314 -0.00321 -0.00340 -0.00355 -0.00362 -0.00381 -0.00305 -0.00312 -0.00331 -0.00166 -0.00141 -0.00182 -0.00138 -0.00114 -0.00154 -0.00194 -0.00169 -0.00210 0.00233 0.00191 0.00203 0.00231 0.00190 0.00201 0.00268 0.00226 0.00238 -0.00028 -0.00002 0.00013 -0.00019 0.00007 0.00023 -0.00067 -0.00041 -0.00026 0.00347 0.00371 0.00336 0.00317 0.00341 0.00306 0.00360 0.00385 0.00349 -0.00375 -0.00412 -0.00392 -0.00325 -0.00361 -0.00342 -0.00380 -0.00417 -0.00397 -0.00013 -0.00010 -0.00016 0.00031 0.00033 0.00027 -0.00006 -0.00004 -0.00010 -0.00014 0.00003 0.00003 0.00004 -0.00002 0.00000 0.00001 0.00008 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00010 0.00020 0.00005 -0.00020 -0.00016 0.00001 0.00006 -0.00016 -0.00011 0.00004 0.00013 0.00005 -0.00010 -0.00002 0.00005 0.00003 0.00003 0.00003 -0.00002 0.00008 0.00000 -0.00005 -0.00006 0.00005 -0.00003 0.00009 0.00000 0.00003 -0.00004 -0.00006 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-0.00461 -0.00437 -0.00382 -0.00419 -0.00395 -0.00452 -0.00489 -0.00465 -0.00029 -0.00029 -0.00029 0.00023 0.00023 0.00022 -0.00021 -0.00020 -0.00021 4.55603 3.65547 3.63656 3.63708 3.63506 3.63532 3.63567 2.93071 2.09602 2.09595 2.09117 2.08962 2.08975 2.08976 2.08956 2.09131 2.08958 2.09160 2.08956 2.09157 2.08951 2.08949 2.08953 2.08961 2.09158 2.09123 2.09028 2.09024 1.91768 1.91271 1.91320 1.90936 1.90914 1.90163 1.91562 1.92180 1.91860 1.90129 1.90165 1.90463 1.98986 1.89406 1.89171 1.91593 1.91564 1.85136 1.93746 1.93731 1.94001 1.87979 1.88448 1.88237 1.94031 1.93574 1.93855 1.88275 1.88424 1.87983 1.94015 1.93100 1.94103 1.88308 1.88343 1.88287 1.93089 1.94033 1.94155 1.88278 1.88270 1.88326 1.94170 1.93929 1.93164 1.88338 1.88258 1.88295 1.94474 1.94336 1.94352 1.87528 1.87536 1.87812 -3.11991 -1.02700 1.07192 1.06481 -3.12547 -1.02655 -1.02140 1.07151 -3.11276 -3.12599 -0.98495 1.01828 -1.02549 1.11555 3.11878 1.05623 -3.08591 -1.08268 -3.12990 -1.03972 1.05540 1.04975 3.13993 -1.04814 -1.03661 1.05357 -3.13449 -1.04554 1.04921 3.13911 1.05816 -3.13027 -1.04037 -3.13854 -1.04378 1.04612 1.04807 3.13997 -1.05100 -1.05730 1.03461 3.12683 -3.13345 -1.04154 1.05067 -3.11414 -1.02256 1.07676 -1.01258 1.07901 -3.10486 1.06171 -3.12989 -1.03058 -1.07992 1.01894 3.11054 3.10343 -1.08089 1.01071 1.02937 3.12822 -1.06335 -3.13332 -1.03992 1.05626 1.02083 3.11423 -1.07278 -1.00756 1.08584 -3.10117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000014 0.009683 0.002626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.398357e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 2.4108 1.9342 1.9243 1.9246 1.9235 1.9237 1.9238 1.551 1.1092 1.1092 1.1066 1.1058 1.1059 1.1059 1.1058 1.1067 1.1058 1.1069 1.1058 1.1069 1.1057 1.1057 1.1057 1.1058 1.1069 1.1066 1.1061 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.8739 109.5965 109.6268 109.4083 109.376 108.9414 109.7748 110.1228 109.9447 108.9164 108.9424 109.1129 114.0215 108.5474 108.3876 109.7591 109.7401 106.0703 111.0015 111.0109 111.1751 107.6917 107.9621 107.8481 111.1841 110.9301 111.0647 107.8712 107.9458 107.6938 111.1776 110.6263 111.2354 107.8795 107.9109 107.8676 110.622 111.1831 111.2681 107.865 107.8577 107.8993 111.2775 111.1249 110.6639 107.9062 107.8496 107.8737 111.4186 111.3473 111.3534 107.4488 107.4547 107.6091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 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 8 8 8 8 8 9 9 9 9 9 9 9 9 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -178.717 -58.8075 61.4526 61.034 -179.0565 -58.7964 -58.4889 61.4206 -178.3193 -178.9015 -56.2225 58.5629 -58.5384 64.1405 178.9259 60.7185 -176.6026 -61.8172 -179.2177 -59.472 60.5863 60.2499 179.9956 -59.9461 -59.275 60.4707 -179.471 -60.0561 59.9833 179.72 60.4749 -179.4857 -59.749 -179.9801 -59.9407 59.796 60.0653 179.9085 -60.2252 -60.5768 59.2664 179.1327 -179.4948 -59.6516 60.2147 -178.6459 -58.8201 61.4816 -58.2179 61.6079 -178.0905 60.5934 -179.5808 -59.2791 -61.6324 58.6449 178.4712 178.0323 -61.6904 58.136 59.2372 179.5145 -60.6591 -179.5095 -59.5665 60.5359 58.4762 178.4192 -61.4784 -57.7171 62.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.2459 AuxInfo=1/0/N:9,4,5,3,1;6,7,8,2/E:(2,3);(1,2,3)/CRV:5.3;4.3/rA:29Si3Si3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355177 0.000000 1.857826 3.407213 0.000000 1.857792 3.407321 3.071077 0.000000 1.857812 3.407293 3.071322 3.071287 0.000000 3.407196 1.858026 4.957318 3.891244 3.891266 0.000000 3.407295 1.857829 3.891372 4.957374 3.891357 3.071561 0.000000 3.407213 1.857823 3.891197 3.891217 4.957304 3.071396 3.071381 0.000000 2.866561 4.844362 1.523045 3.566329 3.621373 6.235324 5.336640 5.299446 0.000000 2.446851 3.464117 1.096377 3.282297 4.001187 5.128301 4.089904 3.389915 2.134618 0.000000 2.446696 3.514429 1.096442 4.004249 3.240171 5.162428 3.437605 4.165691 2.137039 1.755301 0.000000 2.468827 4.404354 3.323623 1.094436 3.304288 4.894751 5.814623 4.907951 3.325757 3.654636 4.314572 0.000000 2.475256 3.534304 4.020794 1.094451 3.285351 3.458765 5.189894 4.163863 4.587692 4.263776 4.852040 1.766309 0.000000 2.475330 3.556334 3.267370 1.094500 4.021752 4.196547 5.204909 3.480433 3.830163 3.103517 4.258345 1.767345 1.770269 0.000000 2.475260 3.552809 3.270369 4.021591 1.094426 4.191520 3.477132 5.202469 3.915677 4.238020 3.059740 4.308886 4.284495 4.876132 0.000000 2.475341 3.537846 4.021185 3.282589 1.094443 3.462253 4.169284 5.192259 4.629859 4.848683 4.233715 3.602510 3.121382 4.283844 1.770292 0.000000 2.468426 4.404162 3.320232 3.306945 1.094409 4.896866 4.905925 5.814251 3.382543 4.327428 3.588331 3.167845 3.610917 4.309686 1.767158 1.766618 0.000000 3.545717 2.475794 5.197856 4.180777 3.470111 1.094445 3.276871 4.021715 6.369618 5.579645 5.319767 5.052638 3.679046 4.726834 3.697063 2.833277 4.466318 0.000000 4.403612 2.467498 5.813482 4.901295 4.901232 1.094483 3.312526 3.312509 7.170742 5.881569 5.924854 5.934615 4.458704 5.079163 5.073732 4.462585 5.936379 1.767087 0.000000 3.545747 2.475790 5.197785 3.470143 4.180859 1.094403 4.021823 3.276602 6.351718 5.302279 5.611657 4.463909 2.829230 3.702728 4.722401 3.680883 5.055899 1.770417 1.767142 0.000000 4.403719 2.467420 4.901700 5.813567 4.901030 3.312214 1.094463 3.312997 6.375556 4.967861 4.442689 6.739955 5.949080 5.968455 4.479253 5.049848 5.943882 3.605985 3.182071 4.317262 0.000000 3.545267 2.475707 4.180088 5.197547 3.469631 3.277363 1.094532 4.021763 5.481462 4.631057 3.646045 5.956931 5.354711 5.650268 2.850355 3.671692 4.475696 3.106430 3.607238 4.275813 1.767183 0.000000 3.546401 2.475672 3.470771 5.198271 4.181691 4.021959 1.094511 3.276321 4.882593 3.594417 2.818705 5.964122 5.637090 5.363064 3.689129 4.703272 5.070540 4.275724 4.317449 4.876275 1.767207 1.770424 0.000000 3.547933 2.475763 3.472203 4.183749 5.199397 4.021907 3.275289 1.094444 4.843339 2.763540 3.680790 5.076094 4.700353 3.693177 5.362464 5.640366 5.964156 4.876335 4.316927 4.276069 3.604970 4.274128 3.103823 0.000000 3.543844 2.475653 4.177897 3.468201 5.196517 3.278143 4.021651 1.094449 5.421799 3.621967 4.697466 4.476372 3.664958 2.852781 5.647115 5.355399 5.956326 4.276359 3.608745 3.107189 4.318560 4.876054 4.274262 1.770393 0.000000 4.403597 2.467246 4.902381 4.900096 5.813390 3.310633 3.313986 1.094523 6.344043 4.388766 5.048558 5.944897 5.042884 4.482199 5.965651 5.951567 6.739551 4.316019 3.180498 3.603788 3.184663 4.318899 3.608244 1.767192 1.767129 0.000000 3.822500 5.560601 2.159605 4.559623 4.597169 7.098049 5.852756 5.823348 1.095125 2.451305 2.450754 4.330382 5.611473 4.670648 4.733348 5.641504 4.366509 7.282482 7.971890 7.268879 6.844410 6.059311 5.219029 5.187357 6.011975 6.819417 0.000000 3.097040 5.219283 2.178111 3.918197 3.238292 6.449991 5.567205 5.988278 1.095503 3.062084 2.507054 3.551811 4.814578 4.435125 3.461456 4.267838 2.752276 6.397257 7.429455 6.612880 6.648815 5.494303 5.186054 5.642101 6.155392 7.018486 1.769693 0.000000 3.100919 5.185598 2.178366 3.175159 4.011484 6.424472 5.994827 5.470579 1.095426 2.501016 3.063838 2.712159 4.221233 3.334144 4.549141 4.889534 3.678738 6.619815 7.395869 6.352778 7.012404 6.198099 5.647302 5.083154 5.371311 6.553533 1.769352 1.772668 0.000000 1.4348972 0.7292482 0.7003504 -9.85844 -9.85836 -9.85801 -9.85799 -5.02959 -5.02682 -3.43971 -3.43952 -3.43952 -3.43695 -3.43676 -3.43662 -0.68182 -0.64565 -0.62880 -0.61030 -0.60840 -0.60618 -0.54562 -0.43424 -0.39724 -0.39077 -0.37576 -0.36204 -0.36084 -0.35992 -0.34659 -0.34604 -0.34328 -0.33892 -0.33667 -0.33560 -0.33112 -0.31757 -0.29685 -0.26673 -0.26352 -0.25385 -0.24181 -0.19425 0.04617 0.04710 0.05398 0.06902 0.09577 0.09765 0.10256 0.11215 0.12582 0.12702 0.13528 0.14856 0.15928 0.16252 0.16836 0.17204 0.17769 0.17922 0.18246 0.18390 0.19329 0.19636 0.20503 0.21087 0.21475 0.22975 0.23101 0.23659 0.24743 0.25928 0.25966 0.26297 0.27052 0.28230 0.29085 0.30018 0.31906 0.32679 0.34688 0.35991 0.36800 0.37450 0.38882 0.40320 0.40399 0.42409 0.42589 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-0.01402 -0.10588 -0.02931 -0.04098 0.00049 -0.13437 -0.00271 -0.01443 -0.01125 0.02531 0.02079 0.10035 -0.00738 -0.00108 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 28 H 1S 2S 29 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 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0.45149 0.44627 0.34829 0.12786 0.10386 0.74952 1.22057 0.89596 1.08489 0.77007 0.44715 1.97681 1.97600 1.97591 0.00832 0.00956 0.00968 0.47494 0.44979 0.44746 0.33516 0.12560 0.10269 1.17416 0.81432 0.70085 0.76393 0.87520 0.94630 0.91009 0.07017 0.25288 0.21333 1.17411 0.81439 0.70349 0.82776 0.91106 0.92404 0.94518 0.23139 0.24251 0.26688 1.17411 0.81439 0.70359 0.82663 0.91067 0.92687 0.94263 0.23085 0.24380 0.26416 1.17412 0.81440 0.70417 0.82390 0.92431 0.94375 0.91161 0.23567 0.26571 0.22988 1.17412 0.81440 0.70405 0.82400 0.91093 0.92385 0.94489 0.22902 0.24059 0.26300 1.17412 0.81440 0.70407 0.82382 0.91067 0.92641 0.94260 0.22922 0.24253 0.26069 1.17422 0.81434 0.72417 0.67469 0.86851 0.92409 0.92393 0.12331 0.22598 0.22834 0.51231 0.25693 0.51211 0.25702 0.50768 0.25076 0.50705 0.25159 0.50696 0.25389 0.50700 0.25385 0.50702 0.25192 0.50771 0.25137 0.50703 0.25294 0.50760 0.25229 0.50705 0.25299 0.50768 0.25206 0.50697 0.25262 0.50704 0.25221 0.50707 0.25298 0.50699 0.25240 0.50765 0.25189 0.51625 0.26245 0.51574 0.26739 0.51575 0.26562 0.0056 -0.1157 -0.0032 0.1159 -75.0306 -75.6194 -75.9414 -0.0381 -0.0356 0.0082 0.4999 -0.0889 -0.4109 -0.0381 -0.0356 0.0082 11.1925 -7.3410 -0.0874 7.6314 -3.6013 -0.1769 6.6777 -1.5734 -0.1223 0.0651 -1655.1420 -690.3356 -620.1869 15.9623 -0.7223 -21.0386 1.4216 -1.4039 -0.2511 -398.8579 -386.8815 -230.8420 -0.4839 0.3841 -19.6009 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 0 140.2459 AuxInfo=1/0/N:9,4,5,3,1;6,7,8,2/E:(2,3);(1,2,3)/CRV:5.3;4.3/rA:29Si3Si3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410823 0.000000 1.934220 3.567031 0.000000 1.924301 3.553434 3.149251 0.000000 1.924592 3.554307 3.148859 3.132300 0.000000 3.556661 1.923527 5.196235 4.138401 4.108799 0.000000 3.564204 1.923665 4.133062 5.188506 4.153016 3.130429 0.000000 3.560535 1.923838 4.160283 4.116106 5.186590 3.131077 3.134512 0.000000 2.930712 5.002898 1.550960 3.590154 3.612960 6.459698 5.595404 5.600257 0.000000 2.517207 3.639520 1.109178 3.361433 4.095450 5.380969 4.329439 3.684025 2.190639 0.000000 2.514935 3.659460 1.109153 4.094974 3.337779 5.380072 3.672106 4.406393 2.190375 1.772457 0.000000 2.540475 4.551021 3.362767 1.106648 3.337090 5.153520 6.047204 5.145084 3.295854 3.693182 4.369709 0.000000 2.540000 3.692549 4.116124 1.105796 3.347091 3.726259 5.430288 4.381542 4.611264 4.367573 4.963071 1.786400 0.000000 2.542286 3.705774 3.362630 1.105860 4.101811 4.435446 5.430621 3.714227 3.895822 3.201011 4.362256 1.789526 1.787542 0.000000 2.542680 3.701889 3.366742 4.101859 1.105868 4.383509 3.751097 5.439865 3.936558 4.356745 3.179707 4.356788 4.364461 4.981051 0.000000 2.539138 3.697241 4.115133 3.341373 1.105759 3.696702 4.439549 5.417592 4.626414 4.963447 4.349780 3.635830 3.180149 4.361615 1.787781 0.000000 2.541662 4.552319 3.359029 3.342587 1.106730 5.132700 5.174019 6.045098 3.317256 4.375918 3.656239 3.170129 3.650510 4.359326 1.789414 1.786460 0.000000 3.704918 2.541547 5.435626 4.429572 3.701821 1.105769 3.348700 4.100537 6.584933 5.826274 5.539637 5.318224 3.946237 4.961084 3.889961 3.096075 4.726016 0.000000 4.550988 2.534799 6.047949 5.156839 5.132109 1.106884 3.329318 3.333325 7.398100 6.131970 6.136433 6.202682 4.745352 5.329210 5.282804 4.722708 6.184594 1.788706 0.000000 3.707333 2.542324 5.451020 3.737700 4.387715 1.105755 4.100406 3.347246 6.591645 5.570276 5.839951 4.751698 3.121047 3.961693 4.901351 3.888956 5.288236 1.788150 1.788559 0.000000 4.556748 2.534853 5.162911 6.037061 5.161761 3.320407 1.106867 3.345452 6.656547 5.236384 4.707137 6.967227 6.179199 6.189715 4.761097 5.318674 6.213995 3.627239 3.140047 4.338646 0.000000 3.702646 2.541725 4.393419 5.434663 3.742423 3.357619 1.105735 4.103252 5.706008 4.837824 3.846293 6.195595 5.607441 5.877957 3.133123 3.963748 4.760946 3.201202 3.653010 4.376592 1.788499 0.000000 3.729251 2.542874 3.743501 5.443434 4.468595 4.100417 1.105724 3.344016 5.196211 3.850829 3.096226 6.214256 5.885700 5.600155 3.996834 4.987420 5.367805 4.373257 4.341653 4.980412 1.788407 1.787966 0.000000 3.726266 2.543173 3.774509 4.418380 5.455169 4.101015 3.343857 1.105743 5.202124 3.096728 3.950066 5.328181 4.921023 3.931433 5.631414 5.886616 6.223073 4.980360 4.344682 4.372667 3.646817 4.361673 3.177294 0.000000 3.695457 2.541127 4.432554 3.696801 5.415775 3.358212 4.102794 1.105789 5.711980 3.895442 4.920143 4.724866 3.883237 3.097848 5.870869 5.569313 6.178836 4.375308 3.658949 3.199656 4.363219 4.980708 4.361224 1.788102 0.000000 4.554155 2.535590 5.185542 5.130440 6.036723 3.321159 3.346710 1.106872 6.661072 4.709215 5.308759 6.188470 5.266884 4.731353 6.198572 6.170301 6.966580 4.340603 3.144505 3.623731 3.181070 4.364432 3.648514 1.788334 1.788646 0.000000 3.917104 5.776557 2.209906 4.602183 4.613146 7.370120 6.170584 6.191821 1.106641 2.540790 2.535719 4.298982 5.656908 4.759579 4.784291 5.663657 4.306134 7.538226 8.251371 7.552145 7.199851 6.328637 5.596520 5.620813 6.360024 7.218775 0.000000 3.138754 5.337304 2.208629 3.924678 3.173780 6.626292 5.795593 6.250113 1.106143 3.118257 2.563125 3.517425 4.807725 4.485864 3.421437 4.203198 2.638243 6.565690 7.609191 6.804055 6.895277 5.692575 5.480929 5.966375 6.409796 7.287363 1.783903 0.000000 3.147326 5.327353 2.208681 3.155732 3.976114 6.633242 6.237326 5.761721 1.106109 2.558668 3.117928 2.635189 4.196021 3.365934 4.548943 4.848883 3.584402 6.817967 7.610952 6.579677 7.270667 6.411464 5.942544 5.434735 5.658556 6.861165 1.783942 1.785303 0.000000 1.3864610 0.6663841 0.6421909 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 24118 LenC2= 5038 LenP2D= 15726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 142 142 142 142 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -856.510306928611 -856.676330920765 -0.166023992154 -857.015754095585 -0.339423174820 -857.015831609604 -0.000077514020 -857.016756507313 -0.000924897709 -857.016787282321 -0.000030775007 -857.016788124259 -0.000000841938 -857.016732736775 0.000055387484 -857.016733397769 -0.000000660994 -857.016733386691 0.000000011078 -857.016733419385 -0.000000032694 -857.016733419980 -0.000000000594 -857.016733419991 -0.000000000011 -857.016733420002 -0.000000000011 -857.016733420 14 8.543337808042e+02 -3.375374801003e+03 9.879233098008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22112837e-03 -4.55344302e-02 -1.27307881e-03 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 14 14 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023156565 -0.005229363 0.000029666 0.022663736 0.006917409 -0.000126898 0.007531069 -0.011935200 -0.000327647 0.006536374 0.007669797 0.009829155 0.006443297 0.008361655 -0.009491697 -0.011119553 0.007974373 0.000327192 -0.006552692 -0.007479805 -0.009806481 -0.006412664 -0.008153623 0.009539313 0.007270724 0.000076568 -0.000098001 -0.004408833 -0.005397243 0.005316679 -0.004024289 -0.004667815 -0.006087519 0.007733351 0.004164261 0.002718057 -0.004056541 0.005707578 0.000950462 -0.001213481 -0.003568908 0.006088751 -0.001380362 -0.003225393 -0.006241289 -0.004050284 0.005746420 -0.000418436 0.007708680 0.004379504 -0.002683491 0.000924728 0.004550399 -0.005401309 -0.009141716 0.000403131 0.000123652 0.000947632 0.004254471 0.005668013 -0.007862889 -0.003912358 -0.002772771 0.001231139 0.003502055 -0.005962260 0.004009172 -0.005744044 -0.000858173 0.004058014 -0.005780515 0.000333745 0.001369271 0.003161506 0.006186728 -0.007765890 -0.004084706 0.002686113 0.006416073 -0.005048128 -0.000155931 0.003360514 0.004002183 -0.004828694 0.002941987 0.003355790 0.005463070 0.023156565 0.006435525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.030855174896 -857.030889047347 -0.000033872451 -857.030889020150 0.000000027197 -857.030889075088 -0.000000054938 -857.030889075703 -0.000000000615 -857.030889075766 -0.000000000063 -857.030889075759 0.000000000007 -857.030889076 7 8.534075496564e+02 -3.332004006694e+03 9.666534600426e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -65.422227 -65.420068 -9.881868 -9.875668 -9.866953 -9.866937 -9.866847 -9.866806 -9.866797 -5.043872 -5.041829 -3.454522 -3.454003 -3.454002 -3.452509 -3.451975 -3.451858 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1.186487 1.192703 1.205263 1.284804 4.929679 4.997355 5.002189 5.113635 5.119800 5.159643 5.567016 5.723212 22.557229 22.590972 22.600129 22.601977 22.615703 22.621381 22.658511 142.907748 143.081857 92.155069 92.155000 15.958344 15.958420 15.956778 15.956849 15.956753 15.956722 15.956859 13.055964 13.055662 12.093053 12.093238 12.093253 12.092808 12.092801 12.092897 1.314888 1.271426 1.305862 1.301425 1.312063 1.320697 1.315616 1.392832 1.250854 0.876661 0.944506 0.931550 0.908499 0.911489 1.014250 0.934986 1.005928 0.973411 1.011780 0.986486 0.998588 1.151558 1.042716 1.258079 1.275154 1.316778 1.321648 1.373574 1.030285 1.041857 1.070228 1.600276 1.492836 0.950770 0.976237 1.138251 1.129201 0.753231 0.760802 0.876907 1.158686 1.174135 1.257958 1.023122 0.916807 1.238805 0.875584 1.022277 1.037452 1.094466 1.338079 1.255803 1.297171 1.212970 1.231112 1.217216 1.198237 1.394466 1.371647 1.244906 1.317888 1.652579 1.578672 1.747206 1.581543 1.401993 1.625118 1.590377 1.477802 1.420939 1.766199 1.219528 1.982329 1.130332 1.615086 2.615371 1.421186 2.295045 2.212522 2.366694 2.424334 2.152452 2.158386 2.119327 2.272040 2.730116 2.921188 2.652848 3.122035 3.126762 3.008806 3.098567 2.798097 2.787182 2.524982 2.528542 2.612627 2.597487 2.596696 2.570748 2.593820 2.598407 2.621634 2.572045 2.637917 2.630401 2.652495 2.660463 2.660428 2.650013 2.572073 2.602854 9.705121 9.665066 9.671840 9.727665 9.715690 10.124649 21.975521 21.969920 57.406372 57.397707 57.392003 57.397284 57.390870 57.389477 57.379115 369.769485 369.959138 8.534075496564D+02 PT989.600S 2017-07-15T04:17:04.000+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 29 Si Si C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.902177 0.939905 -0.721235 -1.040812 -1.037697 -1.027521 -1.028849 -1.028542 -0.681593 0.230766 0.230871 0.241566 0.241358 0.239152 0.239145 0.241061 0.240919 0.240033 0.240115 0.239957 0.240257 0.240409 0.240753 0.239943 0.240603 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1.11498 1.14524 1.14981 1.15759 1.16173 1.17528 1.18649 1.19270 1.20526 1.28480 4.92968 4.99735 5.00219 5.11363 5.11980 5.15964 5.56702 5.72321 22.55723 22.59097 22.60013 22.60198 22.61570 22.62138 22.65851 142.90775 143.08186 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 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 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-0.18828 -0.23772 -0.44291 -0.30843 0.23738 -0.02592 0.78978 0.02999 -0.07814 -0.00387 0.85829 0.54710 0.48339 0.67843 -0.24097 -1.11140 0.00834 -0.81941 -0.36409 -0.25994 -0.43661 -0.30798 0.57738 0.18122 0.22460 -0.27320 -0.36729 0.08656 -0.07618 -0.04405 0.10337 -0.00343 0.14233 -0.27209 0.08464 0.06789 -0.28895 -0.27517 0.00845 -0.02254 0.05218 -0.61311 0.57127 -0.00663 -0.25816 -0.26112 -0.27532 0.03915 -0.37337 0.37019 -0.05120 -0.71074 0.45241 0.07246 -0.40939 0.25925 0.81430 -0.83175 -0.54361 -0.55442 -0.93165 -0.29341 -0.93899 0.33479 0.43356 -0.30284 0.36022 0.10853 0.48427 -0.55311 -0.01112 0.07437 0.02726 -0.36032 0.22238 1.45442 0.60753 -0.32386 -0.06558 -0.07177 0.02640 -0.00915 -0.09460 -0.01384 -0.01993 0.00130 -0.13454 -0.00237 0.01077 -0.02536 0.01431 0.01498 0.10405 -0.00388 -0.00049 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 28 H 1S 2S 29 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S 0.74956 1.22053 0.89667 1.08450 0.77445 0.52120 1.97478 1.97464 1.97428 0.00939 0.01030 0.01054 0.45318 0.43744 0.43268 0.33906 0.15153 0.13228 0.74955 1.22055 0.89640 1.08498 0.77584 0.49620 1.97517 1.97453 1.97446 0.00923 0.01037 0.01047 0.45556 0.43597 0.43436 0.32629 0.14810 0.12948 1.17426 0.81438 0.70014 0.77407 0.85612 0.92023 0.90233 0.08922 0.25257 0.20844 1.17420 0.81444 0.70249 0.83479 0.90284 0.91041 0.92374 0.23102 0.24520 0.27172 1.17420 0.81444 0.70252 0.83432 0.90266 0.91244 0.92167 0.23074 0.24884 0.26771 1.17420 0.81446 0.70332 0.82972 0.90867 0.92401 0.90390 0.24102 0.26778 0.23025 1.17420 0.81446 0.70327 0.82985 0.90246 0.91083 0.92331 0.22925 0.24397 0.26710 1.17420 0.81446 0.70324 0.82980 0.90239 0.91164 0.92245 0.22932 0.24532 0.26564 1.17427 0.81438 0.72338 0.68711 0.85731 0.91643 0.91831 0.12755 0.22465 0.22625 0.50747 0.26951 0.50745 0.26934 0.50323 0.25875 0.50336 0.26098 0.50339 0.26257 0.50339 0.26284 0.50337 0.26075 0.50320 0.25927 0.50344 0.26194 0.50304 0.26076 0.50343 0.26226 0.50305 0.26025 0.50343 0.26198 0.50348 0.26185 0.50347 0.26232 0.50343 0.26164 0.50305 0.26023 0.51119 0.26997 0.51140 0.27208 0.51139 0.27122 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 29 Si Si C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.852998 0.892482 -0.691762 -1.010863 -1.009542 -0.997323 -0.998688 -0.998459 -0.669651 0.223021 0.223207 0.238024 0.235654 0.234041 0.233762 0.235879 0.237532 0.234621 0.236194 0.234306 0.236692 0.234582 0.234670 0.234211 0.234934 0.236719 0.218837 0.216526 0.217396 0.00000 2.00447264e-02 -3.28967325e-02 -1.88709579e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0509 -0.0836 -0.0048 0.0980 -75.3293 -76.0511 -76.2757 -0.0381 -0.0119 0.0110 0.5561 -0.1657 -0.3904 -0.0381 -0.0119 0.0110 13.7087 -5.8033 -0.6486 7.5519 -3.3309 -0.1850 6.7439 -1.0361 0.0313 -0.0242 -1820.8003 -714.1291 -640.2516 -3.2836 1.4034 -37.8376 0.3973 0.2522 -1.7405 -434.3694 -422.3337 -238.0082 -0.4221 0.6865 -25.5221 0 -857.0308891 6.999E-9 2.865E-5 0.4134173,-0.1232001,-0.2902172,-0.0283385,-0.0088291,0.0081822 C01 [X(C7H20Si2)] 0.0200447 -0.0328967 -0.0018871 @ -0.000061794 0.000036711 0.000007850 -0.000038814 -0.000000751 -0.000004850 0.000105329 -0.000082389 -0.000006970 0.000046878 0.000039994 0.000055549 0.000047023 0.000046266 -0.000051794 -0.000075330 0.000020221 0.000002055 -0.000020168 -0.000040854 -0.000051891 -0.000024484 -0.000049122 0.000055228 -0.000048550 0.000031152 -0.000005953 -0.000005220 0.000025068 -0.000004788 -0.000013060 0.000018085 0.000008111 -0.000021713 -0.000012910 -0.000011648 -0.000006985 -0.000012427 -0.000008446 -0.000014896 -0.000009475 -0.000018035 -0.000021579 -0.000005931 0.000018300 -0.000011865 -0.000009073 0.000011892 -0.000026661 -0.000009007 0.000010158 0.000014808 -0.000021119 0.000005633 0.000022435 -0.000008212 0.000005272 0.000015762 -0.000021154 -0.000000630 0.000024608 0.000007560 0.000001574 0.000018693 0.000004713 0.000018628 0.000012730 0.000010006 0.000018676 0.000015618 0.000007824 -0.000028160 0.000024736 -0.000003631 -0.000016462 0.000027384 0.000005500 0.000002223 0.000008756 0.000021802 -0.000004167 0.000003352 0.000006066 0.000001220 0.000003007 0.000005087 -0.000008576 140.2459 AuxInfo=1/0/N:9,4,5,3,1;6,7,8,2/E:(2,3);(1,2,3)/CRV:5.3;4.3/rA:29Si3Si3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000139878 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H20Si2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.2459 0 1 AuxInfo=1/0/N:9,4,5,3,1;6,7,8,2/E:(2,3);(1,2,3)/CRV:5.3;4.3/rA:29Si3Si3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3033.inp" -scrdir="/scratch/" chk=000139878-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 000139878 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 28 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000139 0.000046 0.064896 0.032181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.9120971153 146 320 146 45 45 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 29 29 29 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 0 140.2459 AuxInfo=1/0/N:9,4,5,3,1;6,7,8,2/E:(2,3);(1,2,3)/CRV:5.3;4.3/rA:29Si3Si3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410824 0.000000 1.934219 3.567031 0.000000 1.924300 3.553435 3.149250 0.000000 1.924593 3.554308 3.148859 3.132300 0.000000 3.556661 1.923527 5.196235 4.138402 4.108799 0.000000 3.564204 1.923664 4.133063 5.188506 4.153016 3.130428 0.000000 3.560535 1.923837 4.160282 4.116106 5.186590 3.131077 3.134512 0.000000 2.930712 5.002898 1.550960 3.590153 3.612961 6.459698 5.595404 5.600256 0.000000 2.517208 3.639521 1.109178 3.361434 4.095451 5.380970 4.329439 3.684025 2.190639 0.000000 2.514935 3.659460 1.109153 4.094973 3.337780 5.380072 3.672106 4.406392 2.190375 1.772456 0.000000 2.540475 4.551022 3.362767 1.106648 3.337090 5.153520 6.047204 5.145083 3.295854 3.693182 4.369709 0.000000 2.540000 3.692549 4.116124 1.105796 3.347092 3.726259 5.430287 4.381541 4.611263 4.367573 4.963071 1.786400 0.000000 2.542286 3.705775 3.362630 1.105860 4.101811 4.435447 5.430622 3.714226 3.895823 3.201012 4.362256 1.789526 1.787542 0.000000 2.542680 3.701889 3.366742 4.101859 1.105867 4.383509 3.751097 5.439864 3.936558 4.356745 3.179707 4.356788 4.364461 4.981051 0.000000 2.539138 3.697242 4.115133 3.341373 1.105759 3.696702 4.439549 5.417592 4.626414 4.963448 4.349781 3.635830 3.180149 4.361615 1.787781 0.000000 2.541661 4.552319 3.359028 3.342587 1.106729 5.132700 5.174018 6.045097 3.317255 4.375918 3.656239 3.170130 3.650511 4.359326 1.789413 1.786461 0.000000 3.704918 2.541548 5.435626 4.429572 3.701821 1.105769 3.348700 4.100537 6.584934 5.826274 5.539637 5.318225 3.946237 4.961084 3.889960 3.096075 4.726016 0.000000 4.550988 2.534799 6.047949 5.156839 5.132109 1.106884 3.329318 3.333325 7.398099 6.131971 6.136433 6.202682 4.745351 5.329210 5.282803 4.722708 6.184594 1.788705 0.000000 3.707333 2.542325 5.451020 3.737700 4.387715 1.105756 4.100406 3.347245 6.591645 5.570277 5.839951 4.751698 3.121046 3.961693 4.901350 3.888956 5.288235 1.788150 1.788559 0.000000 4.556748 2.534853 5.162911 6.037062 5.161761 3.320407 1.106867 3.345453 6.656547 5.236384 4.707137 6.967227 6.179199 6.189715 4.761096 5.318674 6.213995 3.627239 3.140047 4.338647 0.000000 3.702647 2.541724 4.393419 5.434663 3.742423 3.357619 1.105735 4.103252 5.706008 4.837824 3.846293 6.195595 5.607441 5.877958 3.133122 3.963748 4.760945 3.201202 3.653011 4.376592 1.788499 0.000000 3.729252 2.542873 3.743501 5.443434 4.468595 4.100416 1.105724 3.344016 5.196211 3.850830 3.096227 6.214256 5.885700 5.600155 3.996834 4.987420 5.367805 4.373257 4.341653 4.980412 1.788407 1.787966 0.000000 3.726266 2.543173 3.774509 4.418380 5.455169 4.101015 3.343857 1.105743 5.202123 3.096728 3.950066 5.328180 4.921022 3.931433 5.631413 5.886616 6.223072 4.980360 4.344682 4.372666 3.646817 4.361673 3.177294 0.000000 3.695457 2.541128 4.432554 3.696801 5.415776 3.358213 4.102795 1.105789 5.711980 3.895442 4.920143 4.724866 3.883237 3.097848 5.870869 5.569314 6.178836 4.375308 3.658950 3.199657 4.363219 4.980709 4.361224 1.788101 0.000000 4.554155 2.535590 5.185542 5.130441 6.036723 3.321159 3.346711 1.106872 6.661072 4.709215 5.308759 6.188470 5.266883 4.731353 6.198571 6.170302 6.966579 4.340603 3.144506 3.623732 3.181071 4.364433 3.648514 1.788333 1.788646 0.000000 3.917103 5.776557 2.209906 4.602182 4.613146 7.370120 6.170584 6.191820 1.106641 2.540790 2.535718 4.298982 5.656908 4.759580 4.784290 5.663657 4.306133 7.538226 8.251371 7.552145 7.199850 6.328637 5.596521 5.620813 6.360023 7.218774 0.000000 3.138754 5.337304 2.208629 3.924678 3.173780 6.626292 5.795592 6.250112 1.106143 3.118256 2.563124 3.517426 4.807726 4.485865 3.421437 4.203198 2.638243 6.565690 7.609191 6.804055 6.895276 5.692574 5.480928 5.966375 6.409796 7.287362 1.783902 0.000000 3.147326 5.327354 2.208681 3.155731 3.976114 6.633242 6.237327 5.761720 1.106109 2.558669 3.117929 2.635189 4.196020 3.365935 4.548943 4.848883 3.584401 6.817967 7.610952 6.579677 7.270667 6.411464 5.942544 5.434735 5.658556 6.861165 1.783943 1.785304 0.000000 C7H20Si2 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 0 140.2459 AuxInfo=1/0/N:9,4,5,3,1;6,7,8,2/E:(2,3);(1,2,3)/CRV:5.3;4.3/rA:29Si3Si3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3864610 0.6663841 0.6421909 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= 5253 NPrTT= 24118 LenC2= 5038 LenP2D= 15726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -856.545714706273 -856.688348564670 -0.142633858397 -857.029641490543 -0.341292925873 -857.029732570374 -0.000091079831 -857.030970702151 -0.001238131777 -857.031013203027 -0.000042500875 -857.031015810668 -0.000002607641 -857.030804499294 0.000211311374 -857.030804960741 -0.000000461447 -857.030804973501 -0.000000012760 -857.030805028784 -0.000000055282 -857.030805030187 -0.000000001403 -857.030805030275 -0.000000000088 -857.030805030293 -0.000000000019 -857.030805030 14 8.534078534265e+02 -3.332004385653e+03 9.666536300815e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179138. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.05D-15 1.11D-09 XBig12= 1.49D+02 6.93D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.05D-15 1.11D-09 XBig12= 7.31D+00 5.55D-01. 87 vectors produced by pass 2 Test12= 5.05D-15 1.11D-09 XBig12= 1.00D-01 6.91D-02. 86 vectors produced by pass 3 Test12= 5.05D-15 1.11D-09 XBig12= 1.96D-05 6.47D-04. 27 vectors produced by pass 4 Test12= 5.05D-15 1.11D-09 XBig12= 8.07D-10 2.62D-06. 2 vectors produced by pass 5 Test12= 5.05D-15 1.11D-09 XBig12= 8.47D-14 5.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 376 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.394 0.009 123.321 0.016 -0.004 122.193 215.224 0.945 202.489 -0.020 -0.001 202.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.600S 2017-07-15T04:21:31.000+02:00 -65.42222 -65.42007 -9.88188 -9.87566 -9.86695 -9.86692 -9.86684 -9.86681 -9.86680 -5.04386 -5.04183 -3.45451 -3.45399 -3.45399 -3.45251 -3.45198 -3.45186 -0.67194 -0.63575 -0.62174 -0.60429 -0.60289 -0.60168 -0.54355 -0.43396 -0.39299 -0.38395 -0.36968 -0.35649 -0.35490 -0.35443 -0.34590 -0.34284 -0.33984 -0.33585 -0.33499 -0.33481 -0.32981 -0.31668 -0.29635 -0.26262 -0.25927 -0.25034 -0.23946 -0.20878 0.02715 0.02732 0.05678 0.06168 0.07533 0.09255 0.09328 0.10353 0.11559 0.12896 0.13200 0.14112 0.15404 0.15847 0.16108 0.16751 0.16972 0.17537 0.17935 0.18254 0.18712 0.19675 0.19894 0.20112 0.20436 0.21922 0.22310 0.22356 0.24112 0.25468 0.25773 0.26569 0.26780 0.27429 0.28342 0.29617 0.30827 0.32548 0.33122 0.34273 0.35586 0.37014 0.37166 0.37494 0.38350 0.41295 0.41622 0.45895 0.48120 0.50813 0.54375 0.55769 0.56047 0.61177 0.63214 0.64797 0.67995 0.88165 0.88803 0.89988 0.90527 0.91563 0.91960 0.92971 0.99537 1.01065 1.02354 1.03873 1.07321 1.07448 1.09118 1.10223 1.10804 1.11135 1.11498 1.14524 1.14983 1.15759 1.16174 1.17528 1.18649 1.19270 1.20527 1.28480 4.92968 4.99736 5.00219 5.11363 5.11980 5.15964 5.56702 5.72321 22.55723 22.59098 22.60014 22.60198 22.61570 22.62139 22.65851 142.90775 143.08186 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 29 Si Si C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.853770 0.892606 -0.692024 -1.011024 -1.009729 -0.997499 -0.998708 -0.998442 -0.669742 0.223010 0.223196 0.238018 0.235668 0.234045 0.233748 0.235888 0.237504 0.234643 0.236222 0.234326 0.236690 0.234576 0.234671 0.234197 0.234906 0.236688 0.218866 0.216522 0.217408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Si Si C C C C C C C 0.853770 0.892606 -0.245818 -0.303293 -0.302590 -0.292308 -0.292771 -0.292651 -0.016946 0.00000 1.85763928e-02 -3.38775137e-02 -1.02223087e-03 1.44393685e+02 9.38342482e-03 1.23321054e+02 1.58848803e-02 -4.08042782e-03 1.22193342e+02 -31.7485 -21.3298 -15.0770 -9.2915 -0.0019 0.0007 0.0010 42.7440 58.6726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.5819 41.4956 58.0194 74.6901 119.7403 125.2720 135.6597 142.4159 148.3440 150.5814 157.9649 162.0997 173.3022 185.3262 203.4244 211.0552 225.6684 244.2548 284.0682 405.4483 572.4154 604.7005 665.0635 670.8409 683.2754 685.2184 700.3060 738.6298 774.9590 791.2854 804.7213 816.7724 862.6148 891.6754 898.8166 899.1681 921.6830 979.2569 983.3545 1018.5523 1233.4642 1235.0650 1284.6533 1285.1961 1288.5721 1293.0358 1301.4802 1385.6444 1438.7230 1441.1423 1442.6725 1445.3328 1445.6815 1448.9528 1453.3939 1455.4116 1455.7109 1458.1991 1462.4206 1480.9780 1481.7155 2968.7702 2972.8187 2974.1249 2974.2397 2974.7273 2974.8578 2975.8328 3023.9751 3057.8672 3069.9181 3073.9795 3074.1317 3074.7931 3076.0601 3076.3495 3080.9910 3081.7938 3081.8709 3082.8613 3083.0870 2.6980 2.1093 3.1146 2.3556 1.0674 1.0214 1.8868 1.2153 1.0604 1.0582 2.5922 1.5964 2.0834 2.6058 2.5473 2.2775 3.1237 1.8704 3.3670 3.9510 3.9606 4.1053 1.7799 3.9639 3.6718 3.3910 1.8193 1.1654 1.2625 1.2806 1.3758 1.2418 1.4058 1.4207 1.4390 1.4431 1.5026 1.2479 1.4187 2.8671 1.3984 1.2321 1.1974 1.1969 1.1940 1.1903 1.1833 1.1875 1.0744 1.0556 1.0554 1.0545 1.0553 1.0530 1.0518 1.0500 1.0507 1.0513 1.0482 1.0468 1.0436 1.0407 1.0516 1.0339 1.0339 1.0338 1.0338 1.0345 1.0996 1.0996 1.0999 1.0986 1.0986 1.0984 1.0977 1.0974 1.0985 1.0980 1.0986 1.0980 1.0980 0.0007 0.0021 0.0062 0.0077 0.0090 0.0094 0.0205 0.0145 0.0137 0.0141 0.0381 0.0247 0.0369 0.0527 0.0621 0.0598 0.0937 0.0657 0.1601 0.3827 0.7646 0.8844 0.4638 1.0510 1.0100 0.9381 0.5257 0.3746 0.4467 0.4724 0.5249 0.4881 0.6163 0.6655 0.6849 0.6874 0.7521 0.7051 0.8083 1.7525 1.2536 1.1073 1.1642 1.1648 1.1681 1.1725 1.1809 1.3433 1.3102 1.2917 1.2942 1.2978 1.2995 1.3025 1.3090 1.3105 1.3118 1.3171 1.3208 1.3528 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