Gaussian 09 GINC-KIMIK2034 CBGUSER 000087464 EM64L-G09RevD.01 15-Jun-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 167.11096099999997 0 1 AuxInfo=1/0/N:6,7,8,2;9,10,5,3,4,1/E:(1,2,3);(1,2)(4,5)/CRV:4.3;3.1/rA:25PSi3OOO1CCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29027.inp" -scrdir="/scratch/" chk=000087464.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 000087464 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 31 28 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 27.9769284 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 2.2052 1.624 1.6259 1.5077 1.8555 1.8597 1.8561 1.4162 1.4175 1.0944 1.0932 1.0941 1.0941 1.0943 1.0941 1.0942 1.0942 1.0942 1.0927 1.093 1.0922 1.0928 1.093 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 2 2 2 11 11 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 112.7322 109.8731 108.4519 102.8759 111.0217 111.8588 108.9264 106.9721 107.4809 110.6216 111.4928 111.166 120.9793 118.8732 110.7516 111.587 111.0464 107.4378 107.7683 108.0841 111.0028 110.8986 110.9384 107.9811 107.9771 107.911 111.0635 111.0098 110.9342 107.9182 107.9244 107.8498 111.5254 108.4911 109.3082 108.687 110.1125 108.6543 108.6399 110.1262 110.1896 108.9796 108.9358 109.9351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 4 5 2 3 5 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 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 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 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 10 10 10 6 7 8 6 7 8 6 7 8 9 9 9 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 23 24 25 56.6462 176.2452 -64.2888 -57.4551 62.1439 -178.3901 180.0 -60.401 59.065 -58.0855 60.1988 -179.9993 179.4973 59.2243 -59.9968 170.6454 -69.7145 50.9451 53.3392 172.9792 -66.3611 -70.9102 48.7298 169.3895 179.6821 -60.2814 59.6242 -61.8161 58.2204 178.126 62.6201 -177.3435 -57.4379 -179.4695 -59.398 60.5015 61.2241 -178.7043 -58.8049 -62.7183 57.3533 177.2527 -27.5754 -147.2499 94.421 173.6589 54.3728 -67.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 4851 NPrTT= 22831 LenC2= 4637 LenP2D= 14741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.73D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00187 0.00570 0.01284 0.01342 0.01369 0.01601 0.02703 0.03234 0.05683 0.05985 0.06086 0.06183 0.06202 0.06224 0.06266 0.06316 0.06471 0.09245 0.10113 0.10310 0.10721 0.10770 0.12950 0.13625 0.14261 0.15118 0.15287 0.15834 0.15931 0.15967 0.15981 0.16001 0.16001 0.16002 0.16010 0.16026 0.16058 0.16104 0.16188 0.16517 0.16724 0.18203 0.20178 0.21897 0.22132 0.22447 0.22741 0.24934 0.34298 0.34317 0.34329 0.34334 0.34342 0.34346 0.34368 0.34449 0.34477 0.34480 0.34496 0.34513 0.34543 0.34570 0.35430 0.38922 0.42969 0.44078 0.46027 0.71073 RFO step: Lambda=-4.65082243D-08. 1 2 0.00110342 0.00000078 0.00000066 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 4.51282 3.34456 3.33972 3.01787 3.59934 3.59633 3.59960 2.78227 2.79616 2.09104 2.08644 2.08558 2.09015 2.08636 2.08645 2.09050 2.08653 2.08659 2.09017 2.08087 2.09715 2.08066 2.08858 2.08891 1.94510 1.74619 2.06429 1.80122 1.89809 1.98873 1.87648 1.78496 1.82644 1.98023 1.99411 1.97825 2.06607 2.05544 1.92845 1.94751 1.91781 1.88699 1.89466 1.88705 1.93292 1.93218 1.92885 1.89148 1.89368 1.88334 1.93043 1.93283 1.94245 1.88823 1.88709 1.88089 1.94572 1.84073 1.94724 1.91887 1.90877 1.90111 1.84067 1.93073 1.93235 1.92761 1.92168 1.91010 1.31237 -2.88122 -0.81432 -0.58290 1.50669 -2.70959 -2.75215 -0.66255 1.40435 -1.01263 0.84687 2.96441 -2.73850 1.53716 -0.51782 2.90420 -1.27899 0.81393 0.94372 3.04372 -1.14654 -1.36035 0.73964 2.83257 3.03414 -1.15056 0.93508 -1.23363 0.86486 2.95050 1.07816 -3.10654 -1.02090 -3.09241 -0.99921 1.09268 1.14319 -3.04679 -0.95491 -1.16184 0.93136 3.02325 -0.85316 -2.93514 1.28655 2.84514 0.76074 -1.35986 0.00000 -0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00065 -0.00015 0.00010 0.00003 -0.00006 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00014 0.00000 0.00005 -0.00003 0.00020 -0.00012 0.00004 0.00035 0.00009 -0.00012 -0.00010 -0.00017 -0.00001 -0.00014 -0.00022 0.00009 0.00014 0.00000 -0.00005 0.00004 -0.00028 0.00019 0.00014 -0.00002 -0.00008 0.00004 -0.00015 0.00006 0.00005 0.00002 -0.00002 0.00004 0.00001 0.00010 -0.00010 -0.00004 0.00003 0.00000 -0.00001 0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00006 0.00012 0.00011 0.00014 0.00019 0.00019 0.00026 0.00032 0.00031 -0.00036 -0.00043 -0.00048 0.00065 0.00081 0.00065 -0.00056 -0.00066 -0.00046 -0.00095 -0.00105 -0.00084 -0.00048 -0.00058 -0.00037 -0.00087 -0.00095 -0.00069 -0.00067 -0.00075 -0.00049 -0.00110 -0.00119 -0.00092 -0.00075 -0.00079 -0.00066 -0.00081 -0.00085 -0.00072 -0.00037 -0.00040 -0.00027 0.00188 0.00186 0.00185 -0.00015 -0.00020 -0.00019 -0.00024 -0.00010 0.00008 -0.00009 0.00002 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00010 -0.00001 -0.00003 0.00007 0.00005 0.00003 0.00003 0.00004 0.00005 0.00000 -0.00003 -0.00006 0.00002 0.00005 0.00006 0.00002 0.00000 -0.00004 -0.00007 0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00007 -0.00003 0.00001 -0.00006 0.00001 -0.00005 -0.00005 0.00002 0.00004 0.00004 -0.00002 -0.00007 0.00004 0.00004 0.00000 0.00001 -0.00041 -0.00039 -0.00042 -0.00045 -0.00043 -0.00046 -0.00046 -0.00044 -0.00047 -0.00043 -0.00045 -0.00035 0.00070 0.00080 0.00067 -0.00001 -0.00002 0.00004 -0.00007 -0.00008 -0.00001 0.00005 0.00005 0.00011 -0.00038 -0.00036 -0.00032 -0.00033 -0.00031 -0.00027 -0.00044 -0.00042 -0.00038 -0.00042 -0.00046 -0.00050 -0.00047 -0.00051 -0.00055 -0.00038 -0.00042 -0.00045 0.00039 0.00040 0.00041 0.00074 0.00074 0.00075 0.00041 -0.00024 0.00018 -0.00006 -0.00003 -0.00004 0.00000 0.00004 0.00004 0.00004 -0.00001 0.00000 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00025 -0.00001 0.00002 0.00004 0.00026 -0.00009 0.00007 0.00039 0.00015 -0.00012 -0.00013 -0.00023 0.00001 -0.00009 -0.00016 0.00011 0.00014 -0.00005 -0.00012 0.00008 -0.00028 0.00022 0.00012 -0.00003 -0.00011 0.00007 -0.00013 0.00005 0.00012 -0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00015 -0.00002 0.00006 0.00004 -0.00003 -0.00002 0.00003 0.00007 -0.00002 -0.00002 -0.00035 -0.00027 -0.00031 -0.00031 -0.00023 -0.00027 -0.00020 -0.00012 -0.00016 -0.00080 -0.00087 -0.00083 0.00136 0.00161 0.00132 -0.00058 -0.00068 -0.00041 -0.00102 -0.00112 -0.00086 -0.00043 -0.00053 -0.00027 -0.00125 -0.00132 -0.00101 -0.00100 -0.00107 -0.00076 -0.00154 -0.00161 -0.00130 -0.00118 -0.00125 -0.00116 -0.00128 -0.00136 -0.00126 -0.00074 -0.00082 -0.00072 0.00227 0.00225 0.00226 0.00059 0.00054 0.00056 4.51322 3.34432 3.33990 3.01781 3.59931 3.59628 3.59960 2.78231 2.79620 2.09108 2.08642 2.08558 2.09020 2.08634 2.08645 2.09052 2.08653 2.08659 2.09017 2.08087 2.09714 2.08066 2.08857 2.08893 1.94486 1.74618 2.06431 1.80125 1.89835 1.98864 1.87655 1.78535 1.82659 1.98010 1.99398 1.97802 2.06608 2.05535 1.92829 1.94761 1.91795 1.88694 1.89454 1.88713 1.93264 1.93240 1.92897 1.89145 1.89357 1.88341 1.93030 1.93288 1.94257 1.88821 1.88708 1.88088 1.94573 1.84077 1.94709 1.91886 1.90883 1.90115 1.84064 1.93071 1.93238 1.92767 1.92166 1.91008 1.31202 -2.88149 -0.81462 -0.58321 1.50646 -2.70986 -2.75235 -0.66268 1.40419 -1.01343 0.84599 2.96357 -2.73715 1.53877 -0.51650 2.90362 -1.27967 0.81352 0.94270 3.04259 -1.14740 -1.36078 0.73911 2.83230 3.03289 -1.15188 0.93408 -1.23462 0.86380 2.94975 1.07662 -3.10815 -1.02220 -3.09359 -1.00046 1.09152 1.14191 -3.04815 -0.95617 -1.16258 0.93055 3.02253 -0.85089 -2.93288 1.28881 2.84573 0.76128 -1.35930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.003304 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.212894e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 2.3881 1.7699 1.7673 1.597 1.9047 1.9031 1.9048 1.4723 1.4797 1.1065 1.1041 1.1036 1.1061 1.1041 1.1041 1.1062 1.1041 1.1042 1.1061 1.1011 1.1098 1.101 1.1052 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 2 2 2 11 11 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 5 2 4 5 2 3 5 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 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 4 4 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 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 10 10 6 7 8 6 7 8 6 7 8 9 9 9 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 23 24 75.1934 -165.0817 -46.6569 -33.3977 86.3272 -155.2479 -157.6865 -37.9616 80.4632 -58.0197 48.522 169.848 -156.9046 88.073 -29.6688 166.3983 -73.281 46.6348 54.0714 174.3921 -65.6921 -77.9425 42.3782 162.294 173.8434 -65.9222 53.5763 -70.6815 49.5529 169.0514 61.7739 -177.9917 -58.4932 -177.182 -57.2504 62.6058 65.5 -174.5684 -54.7123 -66.5683 53.3633 173.2195 -48.8824 -168.1711 73.7142 163.0145 43.5872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.11096099999997 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4.455473 3.781991 0.000000 3.497411 2.517401 3.904524 5.058203 3.866017 4.138596 3.356879 1.104143 4.618522 6.253986 4.556245 4.330328 4.942650 3.669058 4.363171 3.197416 1.790366 0.000000 3.560284 2.524917 3.399500 4.842238 4.524029 3.398104 4.128540 1.104174 3.542160 6.176057 3.904812 3.149799 4.313801 4.444874 4.972004 4.370903 1.789657 1.783925 0.000000 2.960846 4.044238 2.140983 2.657298 4.347499 3.733025 5.625561 4.798809 1.106073 3.480513 4.796743 3.242431 3.567480 6.448219 5.666672 6.041537 5.672236 5.336296 4.305012 0.000000 3.685548 4.874727 2.060314 4.071071 4.774005 4.946524 6.582264 4.966857 1.101150 4.746556 5.964204 4.292035 5.081214 7.380463 6.856465 6.809270 5.885572 5.319479 4.195372 1.807427 0.000000 3.161471 3.456870 2.144902 3.678689 4.569620 3.351345 5.313252 3.530387 1.109766 4.830693 4.289741 2.618912 3.735638 5.957074 5.687821 5.720943 4.322952 4.157878 2.772656 1.808034 1.799116 0.000000 3.672591 5.125499 4.514821 2.066490 4.163679 5.080185 5.439387 6.761714 4.789251 1.101036 5.946818 5.461941 4.213597 6.413886 4.773291 5.719040 7.600316 7.048468 6.907518 4.022839 5.497899 5.482550 0.000000 2.901838 4.808110 3.920975 2.136101 2.724176 5.427138 4.944261 6.219545 4.734401 1.105229 6.343627 5.870374 4.833860 6.024756 4.462444 4.875013 7.155775 6.226327 6.453746 4.342118 5.401093 5.489466 1.812155 0.000000 3.177307 5.224914 3.394178 2.137393 3.581183 5.449781 5.933452 6.485922 3.784603 1.105406 6.483415 5.568325 4.835976 6.989528 5.563833 6.040418 7.472222 6.652517 6.419858 3.204825 4.239444 4.723383 1.808563 1.804637 0.000000 1.1086218 0.7128356 0.6397079 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= 142 142 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 22831 LenC2= 4617 LenP2D= 14446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.63D-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= 25 MxSgA2= 25. 1 Closed 1 0 1 -1054.57087359080 -1054.34188669833 0.228986892473 -1054.82381088877 -0.481924190445 -1055.05678363583 -0.232972747062 -1055.11626359792 -0.059479962091 -1055.12177331899 -0.005509721065 -1055.12297648650 -0.001203167515 -1055.12301070724 -0.000034220740 -1055.12302386724 -0.000013159996 -1055.12302636966 -0.000002502418 -1055.12319241893 -0.000166049272 -1055.12319269580 -0.000000276874 -1055.12319256976 0.000000126045 -1055.12319276172 -0.000000191965 -1055.12319276541 -0.000000003688 -1055.12319276553 -0.000000000122 -1055.12319276558 -0.000000000046 -1055.12319276560 -0.000000000016 -1055.12319277 18 1.052555875476e+03 -4.177543729557e+03 1.228307220827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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. -5.12178221e-01 -1.15359257e+00 1.47912539e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 14 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042581116 0.001539002 0.012046891 -0.025573234 -0.000606799 0.014491557 0.028267371 -0.038611338 -0.033008520 0.000327633 0.008681871 0.061134088 0.006861873 0.056760260 -0.076628615 -0.000414660 -0.008364383 0.009389782 0.001798093 0.010205423 0.001711448 0.000992252 -0.004080593 -0.011252248 0.004766218 -0.020129109 0.009296232 0.026336667 0.007965173 0.001569559 -0.006984117 -0.000100006 0.003339219 0.001210718 -0.007505700 -0.000697960 0.003904473 0.001312522 0.005920621 -0.007362997 -0.001344106 0.001834582 0.003032121 0.003552087 0.005081000 0.000944544 0.004752568 -0.004565139 -0.006872037 -0.000518373 0.002999789 0.000863459 0.003468332 -0.005379468 0.001174039 -0.006346782 -0.003989748 -0.000035983 0.000551751 0.010804742 0.004943186 -0.003208640 -0.001592743 -0.006254544 -0.007916431 0.001633068 -0.000392288 0.002198616 0.005329289 0.003861136 0.004369050 -0.006847179 0.007187192 -0.006624394 -0.002620248 0.076628615 0.017048007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1055.16692394096 -1055.16693909194 -0.000015150973 -1055.16693851962 0.000000572319 -1055.16693916717 -0.000000647557 -1055.16693920263 -0.000000035451 -1055.16693920562 -0.000000002997 -1055.16693920647 -0.000000000845 -1055.16693920651 -0.000000000038 -1055.16693920649 0.000000000013 -1055.16693921 9 1.051073161631e+03 -4.098522782318e+03 1.189971590327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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 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 -76.454473 -65.475025 -18.775192 -18.771235 -18.725351 -9.944182 -9.937892 -9.893994 -9.893810 -9.890595 -6.426891 -5.096512 -4.644090 -4.643374 -4.640792 -3.509712 -3.505395 -3.505345 -0.938413 -0.906265 -0.854388 -0.667592 -0.636285 -0.632700 -0.630189 -0.617879 -0.527065 -0.451994 -0.439277 -0.406174 -0.399016 -0.393718 -0.385819 -0.381383 -0.378224 -0.377035 -0.367313 -0.365595 -0.355076 -0.354050 -0.315508 -0.298173 -0.292751 -0.289351 -0.269537 -0.235251 -0.229754 -0.221517 -0.209191 -0.036746 -0.014128 -0.002208 0.030014 0.044636 0.067606 0.077874 0.080743 0.089978 0.095876 0.122287 0.134415 0.136423 0.141164 0.145148 0.157988 0.166265 0.171287 0.177047 0.180215 0.184152 0.187071 0.194997 0.202871 0.217849 0.229973 0.246133 0.252084 0.258104 0.262140 0.271873 0.283289 0.292602 0.317666 0.330318 0.337312 0.344865 0.369689 0.383146 0.432208 0.444483 0.484380 0.502824 0.524240 0.545778 0.562236 0.649710 0.666697 0.707699 0.715643 0.757529 0.767316 0.801834 0.825014 0.835553 0.863393 0.873215 0.888575 0.917569 0.924382 0.973806 1.002008 1.008629 1.038053 1.052073 1.072468 1.079596 1.083636 1.087598 1.094442 1.108051 1.118803 1.134162 1.137424 1.174081 1.199688 1.459325 1.533877 1.683332 4.681478 4.730962 4.764148 4.952763 5.006966 5.010986 5.554587 6.273094 22.488581 22.512697 22.572730 22.579357 22.586534 41.448359 41.471065 41.544097 142.905972 166.631715 106.132297 92.154971 29.119095 29.118656 29.119675 15.959524 15.959707 15.956001 15.955912 15.955941 15.604600 13.056168 14.671440 14.669321 14.672749 12.092694 12.094630 12.094470 2.497163 2.659512 2.823403 1.322027 1.726332 1.329907 1.326638 1.652263 2.056441 1.571972 1.709729 1.182662 1.349655 1.119365 1.093469 1.122359 0.995431 1.032081 1.040242 1.015301 1.099337 1.875531 1.731581 1.732706 1.349111 1.696907 2.166165 2.223307 2.188753 2.280132 2.179247 2.800661 2.044777 1.679238 1.526310 1.863412 1.392655 1.308019 1.498844 1.931624 1.500873 1.267138 1.299474 1.084520 1.116258 1.277953 1.041789 1.154497 1.239414 1.152885 1.198386 1.187423 1.290179 1.056193 1.388349 1.327507 1.483062 1.497069 1.496985 1.607796 1.593311 1.496004 1.743021 1.514073 1.830316 1.478358 2.004879 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-0.07367 0.01372 0.07695 0.21596 -0.10498 0.05152 -0.11181 -0.04139 -0.03822 0.20594 0.45911 -0.10146 -0.62899 0.26562 0.54111 0.13517 -0.22359 0.34933 0.25074 -0.63978 0.46665 -0.21713 -0.01474 0.10316 0.07314 -0.10937 -0.13708 -0.21265 -0.17226 -0.02447 0.02072 -0.03791 0.01050 0.02272 -0.00011 0.00031 0.01282 0.02712 -0.01996 0.02265 -0.00004 -0.00233 -0.00078 0.01122 0.00128 0.00111 0.00123 0.00487 -0.00002 -0.00004 -0.00034 -0.00002 0.00009 0.00015 0.00436 0.00004 0.00006 0.00005 -0.00017 -0.00054 0.00050 0.00032 -0.00041 -0.00025 -0.00014 0.00028 -0.00415 0.00567 -0.00107 0.00019 0.00676 -0.00085 0.00141 0.01000 0.02471 -0.01750 -0.03426 0.04881 0.05190 -0.01031 -0.10717 0.05603 0.01473 0.00358 0.00100 0.00888 -0.00002 -0.00927 -0.02270 -0.06440 0.00769 0.04632 0.03255 0.16094 -0.02297 -0.05357 -0.01652 0.05959 -0.02968 -0.04966 -0.07143 0.23012 -0.02566 0.09010 -0.14771 -0.17380 0.06392 -0.71441 -1.14608 -0.39551 -0.57210 0.39907 0.13750 -0.50283 -0.10862 -0.49468 -0.25896 0.35770 -0.88270 -1.11420 -0.26379 0.08581 -0.28909 -0.27346 0.20575 -0.09974 -0.24750 -0.00040 -0.27218 0.12226 -0.09434 0.03220 0.21320 -0.02088 -0.06092 -0.01079 -0.01130 -0.08293 -0.11152 -0.08589 -0.06106 -0.22230 -0.13791 0.24643 0.03288 -0.43623 -0.46848 -0.09426 0.33638 0.13660 0.23948 -0.84302 -0.14932 0.26860 -0.29223 -0.62906 -1.28563 0.27942 0.90312 0.01343 -0.44686 -0.34099 0.26738 -0.69886 -0.31820 0.98327 -0.96980 0.23365 0.54165 -0.41408 -0.32042 0.31911 -0.06812 -0.28336 0.00188 -0.10281 -0.04162 -0.01953 0.00339 0.02714 0.01240 -0.02222 0.04294 0.01432 0.10794 -0.16167 -0.00308 0.00945 -0.00584 0.02300 0.01235 0.00616 0.00735 0.00436 1 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74237 1.22711 0.95644 1.02524 1.02000 0.53744 1.83173 1.82868 1.82725 0.16469 0.16562 0.16626 0.58580 0.54175 0.52243 0.47139 0.21288 0.23502 0.74959 1.22048 0.89708 1.08433 0.81001 0.42081 1.96941 1.97721 1.97637 0.01214 0.00885 0.00921 0.38349 0.47035 0.46103 0.25618 0.16127 0.15687 1.13250 0.85933 0.94326 0.94935 1.27154 0.96771 1.13906 0.51944 0.25826 0.44776 1.13247 0.85939 0.93792 0.95007 1.04165 1.24237 1.10009 0.32369 0.49979 0.44527 1.13274 0.85906 0.96500 1.01605 1.18522 1.03981 1.07946 0.50887 0.41787 0.43559 1.17416 0.81445 0.70374 0.83765 0.91941 0.91702 0.91738 0.23095 0.23015 0.25180 1.17416 0.81447 0.70477 0.83147 0.91181 0.91779 0.92645 0.22053 0.24589 0.23685 1.17416 0.81446 0.70396 0.83337 0.91118 0.92020 0.92305 0.22031 0.23482 0.24670 1.17437 0.81443 0.74699 0.67224 0.95667 0.77535 0.89503 0.19782 0.09280 0.16716 1.17438 0.81442 0.74839 0.66555 0.73271 0.91563 0.97320 0.07597 0.17826 0.20550 0.50088 0.25350 0.50289 0.25665 0.49908 0.22026 0.50086 0.25950 0.50084 0.24095 0.49950 0.22680 0.50073 0.25419 0.50025 0.23321 0.50179 0.24710 0.51037 0.25289 0.51162 0.24401 0.51457 0.28505 0.51275 0.25829 0.50859 0.24141 0.51298 0.26109 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 P Si O O O C C C C C H H H H H H H H H H H H H H H 0.937887 0.975312 -0.488223 -0.532710 -0.639670 -0.996725 -0.984182 -0.982211 -0.492860 -0.484004 0.245626 0.240459 0.280654 0.239640 0.258213 0.273702 0.245075 0.266541 0.251104 0.236738 0.244370 0.200380 0.228951 0.250005 0.225929 0.00000 -1.08272995e+00 -9.35574461e-01 1.48408193e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7520 -2.3780 3.7722 5.2400 -67.4517 -75.1127 -85.2397 -1.5762 5.8819 4.2907 8.4830 0.8220 -9.3050 -1.5762 5.8819 4.2907 32.3875 -19.1801 13.0623 14.4369 5.6056 14.2734 -1.0670 -0.4690 8.8339 7.0173 -1398.2456 -782.5315 -622.8648 10.3102 26.1875 -24.9653 -8.8604 35.6180 -18.4287 -372.6983 -352.9297 -252.8380 1.7883 14.9883 -4.4923 0 -1055.1669392 3.414E-9 2.136E-5 6.3068804,0.6111258,-6.9180061,-1.1718677,4.37304,3.1900145 C01 [X(C5H15O3P1Si1)] -1.0827299 -0.9355745 1.4840819 @ 0.000049573 0.000012174 -0.000102340 0.000023408 0.000020946 0.000011802 -0.000055813 0.000019106 -0.000025952 0.000013235 -0.000012700 0.000040551 -0.000035565 -0.000045532 0.000052182 0.000015354 -0.000001719 -0.000030137 0.000029054 -0.000005778 0.000010086 -0.000009895 0.000004084 0.000024245 0.000012728 -0.000023830 0.000018180 0.000018672 0.000025577 -0.000014052 -0.000001393 0.000004844 0.000016470 -0.000008602 0.000001327 0.000004459 -0.000002385 -0.000000670 0.000014854 -0.000008130 0.000000215 0.000001647 -0.000008187 0.000006689 0.000009515 -0.000000527 0.000006110 0.000006185 -0.000007027 0.000003140 0.000012987 -0.000014022 0.000011904 0.000002746 -0.000003456 0.000004038 -0.000012311 -0.000006724 -0.000002177 -0.000005274 -0.000007783 0.000001443 -0.000008688 -0.000008516 0.000003503 -0.000004885 0.000008918 -0.000015094 -0.000004629 0.000001535 -0.000008290 -0.000005736 0.000005547 -0.000009308 -0.000011904 167.11096099999997 AuxInfo=1/0/N:6,7,8,2;9,10,5,3,4,1/E:(1,2,3);(1,2)(4,5)/CRV:4.3;3.1/rA:25PSi3OOO1CCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000087464 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C5H15O3PSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.11096099999997 0 1 AuxInfo=1/0/N:6,7,8,2;9,10,5,3,4,1/E:(1,2,3);(1,2)(4,5)/CRV:4.3;3.1/rA:25PSi3OOO1CCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15283.inp" -scrdir="/scratch/" chk=000087464-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 000087464 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 31 28 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 27.9769284 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000297 0.000067 0.127765 0.034442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.164114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.3110819766 146 324 146 49 49 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 25 25 25 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 0 167.11096099999997 AuxInfo=1/0/N:6,7,8,2;9,10,5,3,4,1/E:(1,2,3);(1,2)(4,5)/CRV:4.3;3.1/rA:25PSi3OOO1CCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388079 0.000000 1.769865 3.453409 0.000000 1.767302 3.209230 2.772095 0.000000 1.596988 3.444777 2.738630 2.822194 0.000000 3.473978 1.904691 4.183796 3.426437 4.881195 0.000000 3.355072 1.903094 4.891151 3.960759 3.729331 3.183642 0.000000 3.410548 1.904829 3.782973 4.727573 4.203012 3.199522 3.181690 0.000000 2.788734 3.839616 1.472316 3.153015 4.088977 3.896832 5.542981 4.173957 0.000000 2.783776 4.600386 3.565969 1.479663 3.188056 4.869074 5.058731 6.069089 4.062570 0.000000 4.462513 2.515535 5.240667 4.426173 5.763123 1.106532 3.361398 3.576474 4.943496 5.832967 0.000000 3.751439 2.528650 3.971104 3.761240 5.280053 1.104093 4.133374 3.317303 3.343430 5.190854 1.789756 0.000000 3.465538 2.505130 4.316664 2.867705 4.857354 1.103643 3.443895 4.111724 4.020052 4.189309 1.794353 1.787453 0.000000 4.378176 2.517246 5.802811 4.961784 4.786423 3.499827 1.106060 3.423211 6.340697 6.105993 3.323922 4.459458 3.908713 0.000000 3.520097 2.515252 5.189571 3.638621 3.889991 3.330311 1.104057 4.126411 5.788602 4.577441 3.529571 4.370545 3.232722 1.792248 0.000000 3.387558 2.512678 4.938192 4.285316 3.282680 4.118493 1.104103 3.392468 5.842791 5.204452 4.399528 4.973098 4.378595 1.793709 1.785387 0.000000 4.425844 2.517011 4.852954 5.605549 5.204766 3.473002 3.460980 1.106248 5.099600 6.992651 3.506603 3.624816 4.494748 3.340237 4.455473 3.781991 0.000000 3.497411 2.517401 3.904523 5.058203 3.866017 4.138596 3.356878 1.104143 4.618522 6.253986 4.556244 4.330327 4.942650 3.669058 4.363170 3.197416 1.790365 0.000000 3.560284 2.524916 3.399500 4.842238 4.524029 3.398104 4.128539 1.104173 3.542160 6.176058 3.904811 3.149799 4.313800 4.444873 4.972003 4.370903 1.789656 1.783924 0.000000 2.960846 4.044237 2.140983 2.657298 4.347499 3.733024 5.625561 4.798809 1.106073 3.480513 4.796742 3.242431 3.567479 6.448218 5.666672 6.041537 5.672236 5.336296 4.305012 0.000000 3.685548 4.874726 2.060315 4.071071 4.774005 4.946524 6.582264 4.966856 1.101149 4.746556 5.964203 4.292034 5.081213 7.380463 6.856465 6.809271 5.885572 5.319479 4.195372 1.807427 0.000000 3.161471 3.456870 2.144902 3.678689 4.569619 3.351345 5.313252 3.530387 1.109766 4.830693 4.289741 2.618912 3.735638 5.957074 5.687821 5.720944 4.322952 4.157878 2.772657 1.808034 1.799115 0.000000 3.672591 5.125499 4.514821 2.066490 4.163679 5.080185 5.439387 6.761714 4.789252 1.101035 5.946818 5.461941 4.213597 6.413885 4.773291 5.719041 7.600316 7.048468 6.907518 4.022840 5.497899 5.482551 0.000000 2.901838 4.808109 3.920975 2.136101 2.724177 5.427138 4.944262 6.219545 4.734401 1.105230 6.343626 5.870373 4.833859 6.024756 4.462444 4.875014 7.155776 6.226327 6.453746 4.342118 5.401093 5.489466 1.812155 0.000000 3.177306 5.224913 3.394178 2.137392 3.581182 5.449781 5.933452 6.485922 3.784603 1.105406 6.483415 5.568325 4.835976 6.989527 5.563833 6.040418 7.472222 6.652517 6.419858 3.204826 4.239445 4.723383 1.808563 1.804637 0.000000 C5H15O3PSi 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 0 167.11096099999997 AuxInfo=1/0/N:6,7,8,2;9,10,5,3,4,1/E:(1,2,3);(1,2)(4,5)/CRV:4.3;3.1/rA:25PSi3OOO1CCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1086217 0.7128356 0.6397079 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= 4851 NPrTT= 22831 LenC2= 4617 LenP2D= 14446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.63D-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= 25 MxSgA2= 25. 1 Closed 1 0 1 -1054.61062817882 -1054.07259795144 0.538030227387 -1054.71300283156 -0.640404880126 -1054.96518164222 -0.252178810661 -1055.13612575322 -0.170944110997 -1055.16202818950 -0.025902436275 -1055.16563602526 -0.003607835765 -1055.16689702881 -0.001261003545 -1055.16694525922 -0.000048230416 -1055.16694617401 -0.000000914791 -1055.16692757309 0.000018600921 -1055.16692793598 -0.000000362887 -1055.16692770112 0.000000234858 -1055.16692826910 -0.000000567979 -1055.16692828312 -0.000000014020 -1055.16692828392 -0.000000000794 -1055.16692828412 -0.000000000207 -1055.16692828410 0.000000000021 -1055.16692828411 -0.000000000009 -1055.16692828 19 1.051073179413e+03 -4.098522697516e+03 1.189971507842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.09D-15 1.28D-09 XBig12= 1.57D+02 6.53D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.09D-15 1.28D-09 XBig12= 5.92D+01 1.43D+00. 75 vectors produced by pass 2 Test12= 6.09D-15 1.28D-09 XBig12= 1.58D-01 7.08D-02. 75 vectors produced by pass 3 Test12= 6.09D-15 1.28D-09 XBig12= 2.95D-05 5.44D-04. 37 vectors produced by pass 4 Test12= 6.09D-15 1.28D-09 XBig12= 2.65D-09 6.14D-06. 3 vectors produced by pass 5 Test12= 6.09D-15 1.28D-09 XBig12= 1.21D-13 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.558 0.203 115.941 -0.279 2.608 106.493 196.587 1.177 198.496 11.541 15.628 209.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.600S 2017-06-15T14:52:46.000+02:00 -76.45447 -65.47503 -18.77520 -18.77123 -18.72535 -9.94418 -9.93789 -9.89400 -9.89380 -9.89059 -6.42689 -5.09652 -4.64409 -4.64337 -4.64079 -3.50972 -3.50540 -3.50535 -0.93842 -0.90627 -0.85439 -0.66759 -0.63629 -0.63270 -0.63019 -0.61788 -0.52707 -0.45199 -0.43928 -0.40617 -0.39901 -0.39372 -0.38582 -0.38138 -0.37822 -0.37703 -0.36731 -0.36559 -0.35507 -0.35405 -0.31551 -0.29818 -0.29275 -0.28935 -0.26954 -0.23526 -0.22975 -0.22152 -0.20918 -0.03675 -0.01415 -0.00219 0.03001 0.04464 0.06762 0.07786 0.08074 0.08998 0.09589 0.12229 0.13442 0.13644 0.14117 0.14515 0.15799 0.16626 0.17130 0.17705 0.18022 0.18416 0.18707 0.19500 0.20287 0.21786 0.22999 0.24613 0.25208 0.25811 0.26216 0.27189 0.28330 0.29260 0.31768 0.33031 0.33731 0.34486 0.36969 0.38314 0.43219 0.44448 0.48437 0.50278 0.52421 0.54581 0.56223 0.64971 0.66666 0.70768 0.71565 0.75751 0.76733 0.80185 0.82501 0.83555 0.86338 0.87321 0.88858 0.91758 0.92438 0.97380 1.00201 1.00863 1.03805 1.05207 1.07247 1.07959 1.08364 1.08761 1.09444 1.10805 1.11880 1.13416 1.13742 1.17408 1.19968 1.45930 1.53389 1.68333 4.68150 4.73099 4.76414 4.95276 5.00698 5.01098 5.55458 6.27310 22.48858 22.51270 22.57273 22.57936 22.58654 41.44835 41.47107 41.54409 142.90597 166.63172 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 P Si O O O C C C C C H H H H H H H H H H H H H H H 0.937943 0.975083 -0.488194 -0.532794 -0.639673 -0.996496 -0.984171 -0.982181 -0.492825 -0.483916 0.245586 0.240413 0.280603 0.239635 0.258198 0.273704 0.245100 0.266568 0.251137 0.236705 0.244357 0.200380 0.228951 0.249979 0.225905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P Si O O O C C C C C 0.937943 0.975083 -0.488194 -0.532794 -0.639673 -0.229893 -0.212633 -0.219376 0.188617 0.220920 0.00000 1.12291617e+00 5.04747986e-01 1.65355307e+00 1.27557556e+02 2.02705185e-01 1.15940767e+02 -2.79372080e-01 2.60769044e+00 1.06492997e+02 -18.1436 -16.3381 -0.0011 -0.0010 0.0021 5.3729 22.4627 57.5404 62.4744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8491 57.4521 62.2976 69.5628 80.0207 94.1897 107.3223 127.5410 142.3333 144.9523 153.5978 157.4382 166.7691 188.4374 192.6056 216.4486 225.2006 278.1648 323.4603 355.0989 466.2911 579.9241 608.4852 612.9059 712.0598 714.4261 762.0687 809.1980 812.1042 915.6432 920.3156 921.8852 960.6131 973.1950 1017.3950 1107.2860 1108.9160 1122.3366 1129.2783 1299.7674 1305.6187 1317.1759 1422.3899 1423.9882 1431.3118 1441.2672 1443.8953 1446.2759 1446.9486 1455.9494 1459.4252 1464.9175 1471.1265 1477.6355 2947.5588 2978.0227 2987.5046 2987.7197 2988.3773 3044.3276 3076.4038 3088.5484 3089.4644 3091.7411 3101.9373 3103.9116 3107.1518 3108.0173 3115.7482 3.3619 2.3976 2.1977 1.2483 3.2601 3.7060 1.0696 1.0495 1.5679 1.2894 2.0159 3.0686 2.1069 3.3955 2.9114 3.6226 3.5596 5.2333 7.5399 5.6897 8.2729 5.5442 8.8941 7.5066 3.2255 3.2607 1.1699 1.3159 1.3223 1.4996 1.5311 1.4844 9.7906 8.0568 16.6152 1.2471 1.2464 1.3021 1.3076 1.1920 1.1891 1.1784 1.1184 1.1191 1.0534 1.0491 1.0518 1.0512 1.0502 1.0512 1.0477 1.0500 1.0539 1.0534 1.0358 1.0294 1.0349 1.0347 1.0345 1.0979 1.1048 1.0975 1.0978 1.0980 1.0986 1.0987 1.0997 1.0998 1.1034 0.0009 0.0047 0.0050 0.0036 0.0123 0.0194 0.0073 0.0101 0.0187 0.0160 0.0280 0.0448 0.0345 0.0710 0.0636 0.1000 0.1064 0.2386 0.4648 0.4227 1.0598 1.0986 1.9402 1.6614 0.9636 0.9806 0.4003 0.5077 0.5138 0.7408 0.7641 0.7433 5.3230 4.4958 10.1330 0.9009 0.9030 0.9664 0.9825 1.1865 1.1943 1.2046 1.3332 1.3370 1.2715 1.2840 1.2920 1.2955 1.2954 1.3129 1.3148 1.3276 1.3438 1.3551 5.3021 5.3788 5.4421 5.4420 5.4431 5.9953 6.1604 6.1680 6.1737 6.1840 6.2280 6.2369 6.2555 6.2591 6.3114 0.8335 1.3549 3.0866 0.8416 0.8602 4.9782 0.2610 0.0825 4.0972 1.3957 4.8376 1.0857 2.4221 0.6359 15.4249 2.6238 7.5201 45.3476 4.3517 1.5936 17.0026 75.0773 84.4492 77.6780 7.3225 9.2950 0.0428 6.2294 4.6355 148.9362 166.6459 69.2729 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