Gaussian 09 GINC-KIMIK2077 CBGUSER 000222339 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:10,13,9,7,12,6,5,4,11,3,8,2,1/CRV:11.3,12.1/rA:35OO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10608.inp" -scrdir="/scratch/" chk=000222339.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222339 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 16 16 12 12 12 12 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 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 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 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 11 8 4 6 8 14 5 15 16 7 17 18 9 19 20 10 21 22 23 24 25 26 27 28 12 29 30 13 31 32 33 34 35 1.377 1.4666 1.2083 1.5394 1.5403 1.5188 1.1213 1.5337 1.1078 1.1097 1.5349 1.1083 1.1073 1.525 1.1081 1.1105 1.5269 1.1075 1.1081 1.0974 1.0965 1.0962 1.0958 1.0959 1.0962 1.5257 1.1025 1.1025 1.5239 1.1091 1.1091 1.0967 1.0969 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 4 4 4 6 6 8 3 3 3 5 5 15 4 4 4 7 7 17 3 3 3 9 9 19 5 5 5 10 10 21 1 1 2 6 6 6 23 23 24 7 7 7 26 26 27 1 1 1 12 12 29 11 11 11 13 13 31 12 12 12 33 33 34 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 8 14 8 14 14 5 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 2 3 3 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 117.27 111.548 108.7787 109.376 108.9287 109.2366 108.9314 111.9335 109.2553 109.8057 109.7462 110.1841 105.7236 111.323 110.1415 110.0883 109.7684 109.8927 105.464 112.1543 109.1664 109.6889 109.7545 109.9291 105.955 111.6102 109.9762 109.8406 109.7103 109.6656 105.8765 121.3711 108.5622 130.0663 111.7697 111.0484 111.9457 107.0814 107.311 107.427 111.1677 111.6827 111.5969 107.431 107.3664 107.364 103.5795 107.9283 107.9441 113.6404 113.6433 109.6399 110.8743 109.6305 109.6282 110.6397 110.6397 105.279 111.8447 110.9553 111.845 107.228 107.4879 107.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 8 8 8 6 6 6 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 6 6 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 12 29 30 5 15 16 5 15 16 5 15 16 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 0.1385 -179.6677 179.7672 -59.4537 58.9772 169.846 48.0794 -67.4456 -69.9793 168.2541 52.7291 48.8909 -72.8757 171.5993 -172.0726 -50.2109 65.4765 67.841 -170.2973 -54.61 -51.0362 70.8255 -173.4872 113.7065 -66.0773 -124.5101 55.7061 -5.4422 174.774 178.4855 56.4874 -59.3954 -60.0302 177.9717 62.0889 55.9924 -66.0057 178.1115 179.5243 57.5202 -58.6222 -58.2617 179.7342 63.5918 57.2921 -64.712 179.1456 -61.9249 178.5645 58.4963 176.55 57.0393 -63.0289 60.3897 -59.121 -179.1892 179.8441 -60.179 60.0071 -57.9987 61.9782 -177.8357 57.8897 177.8666 -61.9473 -179.9821 -57.5329 57.5702 63.183 -174.3677 -59.2647 -63.1268 59.3224 174.4255 -60.32 179.9964 60.3106 177.8194 58.1358 -61.55 61.5376 -58.1459 -177.8317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6910 LenP2D= 22393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00244 0.00266 0.00308 0.00399 0.00425 0.00434 0.00444 0.00497 0.00810 0.02002 0.03351 0.03451 0.03467 0.03492 0.03718 0.04027 0.04083 0.04457 0.04739 0.04778 0.04794 0.04816 0.04889 0.05302 0.05490 0.05514 0.05520 0.05557 0.05572 0.05584 0.05707 0.05824 0.08004 0.08337 0.08387 0.08447 0.08521 0.11044 0.12045 0.12121 0.12241 0.12322 0.12341 0.13524 0.15506 0.15989 0.15998 0.16000 0.16001 0.16003 0.16009 0.16049 0.16097 0.16764 0.17321 0.20695 0.21872 0.21906 0.21995 0.22030 0.23098 0.23535 0.25879 0.26466 0.28380 0.28924 0.28976 0.29350 0.29525 0.29813 0.29920 0.30166 0.31251 0.32184 0.32571 0.32640 0.32691 0.32734 0.32790 0.32804 0.32808 0.32852 0.32873 0.32936 0.33403 0.33448 0.33990 0.34039 0.34050 0.34074 0.34075 0.34097 0.34125 0.34155 0.34544 0.38090 0.49375 0.85899 RFO step: Lambda=-3.64203713D-08. 1 2 0.00057405 0.00000030 0.00000037 0.00000027 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 R29 R30 R31 R32 R33 R34 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.64276 2.82504 2.37079 2.94064 2.93828 2.88148 2.09103 2.91916 2.09556 2.09433 2.92094 2.09647 2.09713 2.91630 2.09355 2.09217 2.91740 2.09657 2.09601 2.08939 2.08848 2.09036 2.08920 2.09083 2.09080 2.88977 2.09037 2.09035 2.91976 2.09019 2.09026 2.09030 2.08680 2.09035 2.02807 1.94118 1.91063 1.90731 1.91479 1.90946 1.87941 1.99145 1.88229 1.89528 1.90912 1.91405 1.86747 1.96830 1.91403 1.91242 1.90106 1.90956 1.85500 1.98503 1.88220 1.89236 1.91403 1.91777 1.86857 1.97048 1.90659 1.90418 1.91238 1.91182 1.85478 2.14073 1.95042 2.19202 1.94226 1.93538 1.94169 1.87690 1.88130 1.88362 1.94605 1.93808 1.93610 1.88166 1.88102 1.87817 1.86942 1.89380 1.89471 1.95933 1.96033 1.88439 1.94307 1.90382 1.90384 1.92308 1.92294 1.86530 1.94303 1.93335 1.94352 1.88040 1.88057 1.88023 0.00489 -3.13242 3.11953 -1.04479 0.99897 3.08289 0.95818 -1.05969 -1.08147 3.07701 1.05914 0.97294 -1.15177 3.11355 -3.06389 -0.93718 1.08042 1.10289 -3.05358 -1.03598 -0.95521 1.17150 -3.09408 2.02490 -1.11225 -2.12360 1.02243 -0.04690 3.09913 -3.08562 1.07576 -0.95408 -0.97577 -3.09757 1.15577 1.06724 -1.05457 -3.08441 -3.12619 1.02455 -0.99619 -0.99705 -3.12950 1.13295 1.02385 -1.10860 -3.12934 -1.08986 3.10490 1.00837 3.08436 0.99593 -1.10060 1.03496 -1.05346 3.13319 3.13967 -1.04472 1.04302 -1.01432 1.08447 -3.11097 1.01397 3.11277 -1.08268 3.13619 -1.02112 1.01046 1.05917 -3.09813 -1.06655 -1.06830 1.05758 3.08916 -1.04803 -3.14004 1.05104 3.12049 1.02849 -1.06362 1.06656 -1.02544 -3.11755 0.00011 -0.00003 0.00005 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00001 0.00003 -0.00002 -0.00005 0.00013 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00006 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00005 0.00003 0.00006 -0.00009 0.00004 -0.00009 0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00007 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00007 0.00011 0.00001 0.00000 0.00000 0.00013 0.00020 0.00018 0.00007 0.00013 0.00012 0.00002 0.00008 0.00007 -0.00029 -0.00031 -0.00027 -0.00030 -0.00032 -0.00029 -0.00017 -0.00018 -0.00015 -0.00009 -0.00005 -0.00006 -0.00002 -0.00012 -0.00008 0.00018 0.00015 0.00015 0.00012 0.00009 0.00008 0.00010 0.00008 0.00007 0.00025 0.00024 0.00023 0.00025 0.00023 0.00023 0.00029 0.00027 0.00027 0.00020 0.00018 0.00015 0.00023 0.00021 0.00018 0.00016 0.00014 0.00012 0.00025 0.00024 0.00024 0.00026 0.00025 0.00025 0.00027 0.00026 0.00026 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00009 0.00008 0.00009 -0.00020 -0.00021 -0.00020 -0.00018 -0.00019 -0.00019 -0.00020 -0.00021 -0.00020 0.00015 -0.00008 0.00000 -0.00016 0.00005 0.00005 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00011 0.00004 -0.00005 -0.00004 0.00002 0.00008 -0.00004 0.00001 0.00002 -0.00005 0.00005 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00008 -0.00004 0.00003 -0.00009 0.00004 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00009 0.00006 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 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0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00020 0.00009 -0.00002 0.00001 -0.00007 0.00011 -0.00013 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00006 0.00001 0.00003 0.00004 -0.00004 0.00001 -0.00008 0.00006 0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00010 0.00004 0.00000 -0.00005 -0.00004 0.00005 -0.00006 -0.00008 0.00003 0.00003 0.00003 0.00006 -0.00004 0.00003 0.00000 -0.00005 -0.00002 -0.00002 -0.00010 -0.00003 -0.00001 0.00002 0.00023 0.00021 0.00022 0.00019 0.00017 0.00017 0.00002 0.00001 0.00001 0.00057 0.00046 0.00046 0.00058 0.00047 0.00047 0.00072 0.00060 0.00061 -0.00016 -0.00024 -0.00010 -0.00018 -0.00008 -0.00016 0.00020 0.00017 0.00017 0.00020 0.00017 0.00017 0.00021 0.00017 0.00018 0.00062 0.00059 0.00060 0.00059 0.00056 0.00058 0.00067 0.00064 0.00066 0.00022 0.00023 0.00020 0.00031 0.00032 0.00029 0.00030 0.00032 0.00028 0.00074 0.00073 0.00071 0.00075 0.00073 0.00072 0.00073 0.00072 0.00070 0.00012 0.00015 0.00011 0.00003 0.00005 0.00001 0.00012 0.00014 0.00010 -0.00053 -0.00055 -0.00052 -0.00050 -0.00052 -0.00049 -0.00057 -0.00059 -0.00057 2.64303 2.82495 2.37082 2.94046 2.93829 2.88166 2.09103 2.91921 2.09559 2.09432 2.92093 2.09647 2.09714 2.91632 2.09355 2.09216 2.91740 2.09657 2.09602 2.08940 2.08848 2.09039 2.08922 2.09085 2.09081 2.88982 2.09038 2.09037 2.91970 2.09020 2.09026 2.09032 2.08681 2.09038 2.02787 1.94127 1.91061 1.90733 1.91471 1.90957 1.87928 1.99147 1.88227 1.89528 1.90913 1.91403 1.86747 1.96827 1.91399 1.91238 1.90112 1.90957 1.85503 1.98507 1.88216 1.89237 1.91394 1.91783 1.86858 1.97050 1.90656 1.90419 1.91241 1.91179 1.85477 2.14073 1.95037 2.19208 1.94224 1.93540 1.94168 1.87689 1.88129 1.88364 1.94604 1.93809 1.93609 1.88165 1.88106 1.87816 1.86938 1.89390 1.89475 1.95933 1.96029 1.88435 1.94312 1.90375 1.90376 1.92310 1.92297 1.86533 1.94309 1.93332 1.94355 1.88041 1.88053 1.88021 0.00487 -3.13252 3.11950 -1.04480 0.99899 3.08312 0.95839 -1.05947 -1.08128 3.07718 1.05931 0.97297 -1.15176 3.11356 -3.06333 -0.93673 1.08088 1.10348 -3.05311 -1.03550 -0.95449 1.17211 -3.09347 2.02475 -1.11249 -2.12370 1.02225 -0.04698 3.09897 -3.08542 1.07593 -0.95391 -0.97557 -3.09741 1.15594 1.06745 -1.05439 -3.08423 -3.12557 1.02514 -0.99558 -0.99646 -3.12894 1.13353 1.02452 -1.10795 -3.12867 -1.08964 3.10513 1.00856 3.08467 0.99626 -1.10031 1.03527 -1.05315 3.13347 3.14042 -1.04399 1.04374 -1.01358 1.08521 -3.11025 1.01470 3.11349 -1.08197 3.13631 -1.02098 1.01056 1.05920 -3.09808 -1.06654 -1.06818 1.05773 3.08927 -1.04856 -3.14058 1.05052 3.12000 1.02797 -1.06411 1.06599 -1.02603 -3.11812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000011 0.003147 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.708203e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 11 8 4 6 8 14 5 15 16 7 17 18 9 19 20 10 21 22 23 24 25 26 27 28 12 29 30 13 31 32 33 34 35 1.3985 1.4949 1.2546 1.5561 1.5549 1.5248 1.1065 1.5448 1.1089 1.1083 1.5457 1.1094 1.1098 1.5432 1.1079 1.1071 1.5438 1.1095 1.1092 1.1057 1.1052 1.1062 1.1056 1.1064 1.1064 1.5292 1.1062 1.1062 1.5451 1.1061 1.1061 1.1061 1.1043 1.1062 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 4 4 4 6 6 8 3 3 3 5 5 15 4 4 4 7 7 17 3 3 3 9 9 19 5 5 5 10 10 21 1 1 2 6 6 6 23 23 24 7 7 7 26 26 27 1 1 1 12 12 29 11 11 11 13 13 31 12 12 12 33 33 34 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 8 14 8 14 14 5 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 2 3 3 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 116.1997 111.2214 109.471 109.2811 109.7092 109.4038 107.682 114.1016 107.8471 108.5914 109.3843 109.6671 106.998 112.7752 109.666 109.5738 108.9226 109.4095 106.2835 113.7338 107.8423 108.424 109.6657 109.8804 107.0611 112.9002 109.2395 109.1016 109.5715 109.5393 106.271 122.6551 111.7509 125.5935 111.2831 110.8893 111.2507 107.5384 107.7903 107.9237 111.5007 111.0438 110.9304 107.811 107.7747 107.611 107.1101 108.5066 108.5587 112.2616 112.3187 107.9678 111.3297 109.0807 109.0819 110.1842 110.1765 106.8736 111.3275 110.7731 111.3556 107.7392 107.7489 107.7291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 8 8 8 6 6 6 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 6 6 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 29 29 29 30 30 30 11 11 11 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 3 12 29 30 5 15 16 5 15 16 5 15 16 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 0.2802 -179.4742 178.7362 -59.8622 57.2367 176.6364 54.8995 -60.7159 -61.9637 176.2995 60.6841 55.7454 -65.9914 178.3932 -175.5482 -53.6967 61.9037 63.1911 -174.9574 -59.3571 -54.7294 67.1222 -177.2775 116.0184 -63.7273 -121.6733 58.5809 -2.6871 177.5671 -176.7929 61.6365 -54.6649 -55.9074 -177.4779 66.2206 61.1483 -60.4223 -176.7237 -179.1175 58.7024 -57.0774 -57.1269 -179.307 64.9133 58.6621 -63.518 -179.2977 -62.4441 177.8978 57.7751 176.7209 57.0628 -63.0598 59.2991 -60.359 179.5183 179.89 -59.8579 59.7609 -58.1164 62.1357 -178.2455 58.0962 178.3483 -62.0329 179.6902 -58.5059 57.8951 60.6861 -177.51 -61.109 -61.2088 60.5951 176.9961 -60.0478 -179.9109 60.2202 178.7912 58.9281 -60.9409 61.1096 -58.7535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,13,9,7,12,6,5,4,11,3,8,2,1/CRV:11.3,12.1/rA:35OO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255794 0.000000 2.352592 2.475780 0.000000 3.372531 3.111639 1.539376 0.000000 3.456195 3.776602 2.546705 1.533708 0.000000 3.466726 3.046107 1.540298 2.546352 3.906496 0.000000 4.915456 4.903950 3.908652 2.533814 1.534905 5.075637 0.000000 1.377033 1.208313 1.518841 2.486337 3.075272 2.489417 4.434338 0.000000 3.622043 3.629057 2.543584 3.903518 5.070352 1.525020 6.392661 3.054572 0.000000 5.586283 5.923933 5.079097 3.893744 2.532503 6.396540 1.526885 5.421038 7.597650 0.000000 1.466551 2.691772 3.733572 4.632017 4.559400 4.717670 5.882751 2.428495 4.707342 6.360661 0.000000 2.351455 4.161337 4.668425 5.586564 5.253068 5.723610 6.587063 3.654955 5.527027 6.805184 1.525726 0.000000 3.733935 5.158399 6.085880 6.955206 6.567874 7.083878 7.796706 4.914541 6.818944 7.882524 2.511399 1.523922 0.000000 2.336540 3.318354 1.121348 2.184598 2.708454 2.183589 4.165566 2.160885 2.722059 5.130009 3.801536 4.380747 5.883453 0.000000 4.301950 4.081037 2.172913 1.107770 2.174267 2.692051 2.779161 3.440305 4.095489 4.192655 5.641845 6.517612 7.937223 2.597051 0.000000 3.803538 2.837883 2.181423 1.109663 2.181295 2.854969 2.754554 2.668359 4.289571 4.184397 4.857878 6.018702 7.267464 3.102622 1.767697 0.000000 2.880003 3.305424 2.771793 2.179726 1.108299 4.249481 2.175999 2.714512 5.258215 2.767039 3.727723 4.439258 5.646392 2.972272 3.095229 2.562782 0.000000 3.564430 4.438468 2.793515 2.178286 1.107285 4.157457 2.176835 3.508636 5.129478 2.760909 4.752295 5.154542 6.540539 2.490260 2.527786 3.099511 1.763188 0.000000 4.363768 4.046324 2.172827 2.706621 4.095755 1.108114 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1.776841 0.000000 4.168824 5.265860 6.523211 7.536485 7.371178 7.291937 8.713332 5.193125 6.861103 8.944317 2.809471 2.203171 1.106141 6.475574 8.499504 7.782187 6.548197 7.301014 8.299209 7.525993 9.539861 8.975418 5.954190 7.717195 6.858838 9.987582 8.923493 8.314224 2.643980 3.197312 3.114918 2.555319 0.000000 4.623753 6.231152 7.033636 7.935933 7.487715 8.028066 8.767347 5.885264 7.684008 8.749032 3.500199 2.194757 1.104286 6.752721 8.839076 8.365488 6.705339 7.198904 8.924807 8.435851 9.568424 9.205417 6.938283 8.635841 7.469959 9.788529 8.536549 8.126300 3.836446 3.841154 2.532235 2.531031 1.785312 0.000000 4.173460 5.253768 6.518868 7.210147 6.708463 7.583825 7.871347 5.188449 7.500585 7.842631 2.811273 2.203545 1.106167 6.489973 8.223476 7.449798 5.766117 6.657640 8.539886 7.795670 8.792417 8.141595 6.716787 8.469912 7.517423 8.831540 7.829601 7.087460 3.192771 2.651553 2.554773 3.115126 1.786941 1.785218 0.000000 0.6926784 0.4209974 0.2875425 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= 169 170 170 170 170 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6858 LenP2D= 22181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.25D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 170 170 170 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.650642768778 -581.793348774198 -0.142706005420 -581.935989224285 -0.142640450087 -580.917878705572 1.018110518713 -581.926493972831 -1.008615267259 -582.046515573948 -0.120021601118 -582.047334398908 -0.000818824959 -582.047551114597 -0.000216715690 -582.047569346757 -0.000018232160 -582.047501067105 0.000068279652 -582.047500959751 0.000000107354 -582.047501210988 -0.000000251237 -582.047501247971 -0.000000036983 -582.047501259481 -0.000000011511 -582.047501260082 -0.000000000600 -582.047501260084 -0.000000000003 -582.047501260096 -0.000000000012 -582.047501260 17 5.795646539030e+02 -3.041368890428e+03 1.036902724976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12864174e-01 2.48512532e-01 -6.41579241e-01 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 8 8 6 6 6 6 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 1 1 -0.000674408 0.003245480 -0.017007285 0.000358323 -0.013208934 0.068479836 0.005325986 -0.007187969 -0.001347937 0.002649166 0.000043008 0.000202957 0.002734920 -0.000722124 0.002944287 0.005382853 -0.004419775 0.002616792 0.000204249 0.000745121 0.000544099 0.006207885 0.006702865 -0.061970136 -0.003904097 -0.005875779 0.000177147 0.004646198 0.004046268 0.001036743 0.000226534 0.001341975 -0.007170892 -0.000224679 0.000530587 -0.002040388 -0.005997643 0.004729836 -0.001999120 0.000652317 -0.001106617 0.010219940 -0.000292417 0.000016753 -0.001911899 -0.001555878 0.000564941 -0.000258147 0.000520707 0.000583500 0.001352109 0.000661345 -0.000736475 -0.001587805 -0.000057808 0.001189840 -0.001041969 -0.000495274 0.001838559 -0.001120839 0.000074501 -0.001165147 -0.001119563 -0.001018048 -0.000463205 0.000621270 -0.004198136 0.002088722 0.003113804 -0.000117395 -0.006029314 0.000560654 0.000105478 0.002055612 -0.006219571 0.005808701 0.003456573 0.001507603 -0.000823268 -0.000120988 -0.006808830 -0.005147400 0.002732486 0.003175204 -0.003882667 0.001680027 0.002658385 -0.003336308 0.002464432 0.002903615 0.000165082 -0.000747858 0.003067656 0.000165024 -0.000661799 0.003094191 -0.003653485 -0.004244673 0.002706189 -0.002829085 0.002760728 -0.003676739 0.002318726 0.003873343 0.004298636 0.068479836 0.009767174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -582.056025470809 -582.056097331529 -0.000071860720 -582.056274643121 -0.000177311592 -582.056274514879 0.000000128242 -582.056274813112 -0.000000298232 -582.056274811803 0.000000001309 -582.056274830889 -0.000000019086 -582.056274831657 -0.000000000768 -582.056274831673 -0.000000000017 -582.056274832 9 5.789927432368e+02 -3.016968709202e+03 1.025087138384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798647 -18.751599 -10.016456 -9.948855 -9.910376 -9.900670 -9.894612 -9.892697 -9.891483 -9.887235 -9.885903 -9.880611 -9.878064 -0.997977 -0.920283 -0.743457 -0.717319 -0.703743 -0.661137 -0.637100 -0.607681 -0.555456 -0.545876 -0.528338 -0.510920 -0.485485 -0.451104 -0.437668 -0.409542 -0.401186 -0.400859 -0.382463 -0.377859 -0.370869 -0.366857 -0.359363 -0.342173 -0.333341 -0.329149 -0.323539 -0.319244 -0.310870 -0.299146 -0.295713 -0.293271 -0.289482 -0.287359 -0.278666 -0.274022 -0.265372 -0.250211 -0.218160 -0.038850 0.052289 0.081062 0.089734 0.091594 0.100677 0.111238 0.115389 0.121108 0.123840 0.134301 0.141513 0.149400 0.151090 0.154294 0.157193 0.167536 0.169309 0.172693 0.177166 0.182290 0.184287 0.188487 0.190581 0.192960 0.200225 0.203230 0.211495 0.217798 0.222325 0.224851 0.236391 0.244919 0.251374 0.258399 0.268750 0.273260 0.274198 0.280761 0.287730 0.294344 0.301397 0.313996 0.316632 0.319512 0.325972 0.330704 0.352152 0.368839 0.379487 0.381122 0.390242 0.400410 0.410916 0.425696 0.445706 0.458470 0.464289 0.490531 0.498156 0.504513 0.507866 0.522533 0.544151 0.568886 0.574142 0.595280 0.677865 0.712627 0.737662 0.759714 0.798601 0.851433 0.852815 0.871092 0.873111 0.894402 0.934173 0.954437 0.954695 0.983125 0.989409 1.017235 1.019700 1.023136 1.041258 1.047838 1.057214 1.077065 1.083574 1.086650 1.095402 1.101948 1.110238 1.113656 1.125773 1.150777 1.178482 1.186608 1.190221 1.210336 1.235370 1.269544 1.323390 1.359256 1.394932 1.511733 1.723524 1.764248 22.417662 22.488412 22.533728 22.576169 22.589510 22.611985 22.643259 22.649015 22.660709 22.679780 22.692016 41.527842 41.565899 29.115490 29.116964 15.956305 15.959115 15.956804 15.957945 15.958226 15.957596 15.957877 15.958900 15.957926 15.957356 15.957695 2.483632 2.813340 1.391142 1.431068 1.352054 1.383916 1.542027 1.462548 1.477704 1.405137 1.353742 1.254873 1.736632 1.150203 1.044751 0.972847 1.057217 1.750592 1.447751 1.111768 1.147076 1.125576 1.074797 1.188002 1.328252 1.323750 1.295124 1.394457 1.240228 1.291935 1.158277 1.170737 1.369999 1.464496 1.353152 1.040951 1.486700 2.261302 2.390421 2.305508 1.926089 1.157694 1.060451 0.982645 1.086104 1.049778 1.119065 1.130237 1.188037 1.393927 1.178548 1.406557 0.828255 1.174163 1.227443 1.043305 1.204478 0.862372 1.073338 1.330798 1.134574 1.492658 1.201822 1.234699 1.255996 1.191014 1.326040 1.356820 1.330018 1.543777 1.346953 1.250302 1.505912 1.532795 1.224820 1.409248 1.332608 1.264144 1.318590 1.540499 1.671167 1.471480 1.510858 1.467187 1.467501 1.666864 1.500128 1.874092 1.883926 1.304008 1.800740 1.898496 2.381440 2.482774 2.100943 2.487294 2.465932 2.423046 2.354095 2.654351 2.014483 2.029821 2.122639 1.951793 1.780572 1.979242 1.903053 2.258668 2.446387 2.534205 2.503932 2.895618 2.900335 2.837147 3.011589 3.086311 3.016926 3.081401 3.001427 3.087669 2.840928 3.021453 2.528746 3.020327 2.543358 2.709212 2.960020 2.592496 2.529177 2.580273 2.586410 2.658827 2.732492 2.671220 2.773489 2.580112 2.621022 2.543146 2.617729 2.670526 2.693491 2.651492 2.867489 2.683567 2.892687 2.891315 5.105633 5.342921 57.407191 57.408753 57.410410 57.411734 57.398342 57.408597 57.379150 57.391946 57.384327 57.379799 57.372799 105.848158 105.840154 5.789927432368D+02 PT1628.700S 2017-11-30T20:53:50.000+01:00 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 30 31 32 33 34 35 O O C C C C 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 H H -0.256251 -0.209414 -0.093125 -0.451691 -0.355866 -0.424960 -0.356503 0.175499 -0.714540 -0.711997 -0.249510 -0.375415 -0.693458 0.225478 0.203883 0.222091 0.208501 0.192759 0.206643 0.224734 0.194825 0.201225 0.229436 0.219684 0.215108 0.219110 0.213447 0.214266 0.220525 0.219165 0.214709 0.215102 0.215124 0.226523 0.214894 0.00000 -9.90067 -9.89461 -9.89270 -9.89148 -9.88723 -9.88590 -9.88061 -9.87806 -0.99798 -0.92028 -0.74346 -0.71732 -0.70374 -0.66114 -0.63710 -0.60768 -0.55546 -0.54588 -0.52834 -0.51092 -0.48549 -0.45110 -0.43767 -0.40954 -0.40119 -0.40086 -0.38246 -0.37786 -0.37087 -0.36686 -0.35936 -0.34217 -0.33334 -0.32915 -0.32354 -0.31924 -0.31087 -0.29915 -0.29571 -0.29327 -0.28948 -0.28736 -0.27867 -0.27402 -0.26537 -0.25021 -0.21816 -0.03885 0.05229 0.08106 0.08973 0.09159 0.10068 0.11124 0.11539 0.12111 0.12384 0.13430 0.14151 0.14940 0.15109 0.15429 0.15719 0.16754 0.16931 0.17269 0.17717 0.18229 0.18429 0.18849 0.19058 0.19296 0.20022 0.20323 0.21149 0.21780 0.22233 0.22485 0.23639 0.24492 0.25137 0.25840 0.26875 0.27326 0.27420 0.28076 0.28773 0.29434 0.30140 0.31400 0.31663 0.31951 0.32597 0.33070 0.35215 0.36884 0.37949 0.38112 0.39024 0.40041 0.41092 0.42570 0.44571 0.45847 0.46429 0.49053 0.49816 0.50451 0.50787 0.52253 0.54415 0.56889 0.57414 0.59528 0.67787 0.71263 0.73766 0.75971 0.79860 0.85143 0.85281 0.87109 0.87311 0.89440 0.93417 0.95444 0.95469 0.98313 0.98941 1.01723 1.01970 1.02314 1.04126 1.04784 1.05721 1.07707 1.08357 1.08665 1.09540 1.10195 1.11024 1.11366 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13244 0.85922 0.95381 0.89962 1.06315 1.15916 1.18508 0.25795 0.36315 0.39557 1.13253 0.85916 0.97537 0.85389 1.21442 1.11190 1.05175 0.42913 0.40729 0.21137 1.17431 0.81402 0.72493 0.60045 0.85496 0.87079 0.90637 0.03365 0.02086 0.13684 1.17431 0.81417 0.72321 0.64836 0.85457 0.87299 0.92443 0.12788 0.08500 0.19533 1.17430 0.81422 0.72381 0.62038 0.87882 0.86355 0.91297 0.10196 0.07521 0.18485 1.17430 0.81423 0.72351 0.63527 0.88527 0.83855 0.92789 0.11738 0.09538 0.18804 1.17431 0.81428 0.72401 0.61033 0.87252 0.86322 0.91426 0.12888 0.06126 0.19207 1.17468 0.81383 0.80652 0.28675 0.81668 0.75039 0.85438 0.08316 0.14102 0.06358 1.17425 0.81435 0.72357 0.69364 0.88068 0.91026 0.91405 0.16427 0.20794 0.22076 1.17426 0.81436 0.72487 0.68518 0.91686 0.86769 0.91477 0.22992 0.14078 0.22965 1.17445 0.81417 0.74978 0.60794 0.79056 0.89785 0.88634 0.07119 0.13961 0.10098 1.17427 0.81428 0.72565 0.60797 0.87921 0.90485 0.88279 0.10431 0.15428 0.13400 1.17425 0.81441 0.72407 0.68513 0.88523 0.90718 0.91104 0.16848 0.20045 0.20897 0.51270 0.26069 0.51337 0.28983 0.51103 0.27191 0.51440 0.28209 0.51314 0.29740 0.51414 0.28227 0.51141 0.26497 0.51407 0.29303 0.51385 0.28681 0.51157 0.26032 0.51078 0.27296 0.51058 0.27777 0.51137 0.27261 0.51101 0.27919 0.51082 0.27802 0.51272 0.26815 0.51255 0.26807 0.51232 0.27272 0.51228 0.27261 0.51018 0.27727 0.51070 0.26363 0.51017 0.27728 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 30 31 32 33 34 35 O O C C C C 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 H H -0.269145 -0.246813 -0.137189 -0.420266 -0.350081 -0.399837 -0.355134 0.209014 -0.703772 -0.698337 -0.232867 -0.381606 -0.679200 0.226605 0.196800 0.217065 0.203505 0.189456 0.203581 0.223628 0.192907 0.199336 0.228110 0.216260 0.211654 0.216024 0.209799 0.211158 0.219126 0.219373 0.214959 0.215115 0.212552 0.225667 0.212552 0.00000 -1.71233702e-01 2.39241000e-01 -6.55860807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4352 0.6081 -1.6670 1.8271 -74.8834 -79.4200 -87.8802 -3.6040 -0.3894 2.6887 5.8445 1.3079 -7.1524 -3.6040 -0.3894 2.6887 -23.6694 -15.5738 -6.3278 -5.2996 3.0622 3.1997 2.5018 2.4828 2.1398 1.3494 -3182.6500 -1944.8134 -331.9388 -15.7348 13.2110 -23.6712 -6.3385 19.1589 0.0869 -866.0666 -589.3925 -377.7599 -7.7431 6.3332 -6.0152 0 -582.0562748 6.582E-9 2.1E-5 4.3452152,0.9723899,-5.317605,-2.6794965,-0.2895277,1.9989975 C01 [X(C11H22O2)] -0.1712337 0.239241 -0.6558608 @ -0.000087632 0.000071565 -0.000081035 -0.000008952 -0.000001353 0.000049944 0.000082907 -0.000023211 -0.000018016 -0.000041448 -0.000011427 -0.000001929 0.000001734 0.000025512 -0.000003911 -0.000004648 0.000006387 0.000027129 -0.000001074 -0.000003138 -0.000013677 0.000053289 -0.000029572 0.000051338 0.000000150 -0.000016518 -0.000002208 0.000000437 0.000007044 0.000001127 0.000041927 -0.000035781 0.000004948 -0.000020189 0.000016838 -0.000007817 0.000009739 -0.000016545 -0.000003233 -0.000009185 0.000010153 -0.000000045 0.000003081 -0.000003086 -0.000010587 -0.000000495 0.000002658 -0.000007273 -0.000000390 -0.000002663 -0.000004418 -0.000002196 -0.000005260 -0.000006962 -0.000002449 0.000002278 -0.000007274 0.000003699 0.000003869 -0.000004004 -0.000001189 0.000002131 -0.000006125 0.000000897 0.000003014 -0.000002987 0.000002672 0.000001161 0.000006465 0.000001707 0.000003253 0.000007166 0.000000566 -0.000000016 -0.000001744 0.000001718 -0.000000694 -0.000014815 -0.000009185 0.000002685 -0.000012787 -0.000002345 0.000000629 -0.000005900 -0.000002536 0.000001564 0.000013178 -0.000003135 0.000002384 0.000008202 0.000000401 -0.000002202 0.000004736 -0.000002674 -0.000010188 0.000012917 -0.000003763 -0.000000949 0.000011023 0.000000302 -0.000000764 0.000004761 -0.000001741 0.000000243 0.000013816 164.11649999999997 AuxInfo=1/0/N:10,13,9,7,12,6,5,4,11,3,8,2,1/CRV:11.3,12.1/rA:35OO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000222339 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:10,13,9,7,12,6,5,4,11,3,8,2,1/CRV:11.3,12.1/rA:35OO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11190.inp" -scrdir="/scratch/" chk=000222339-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222339 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 16 16 12 12 12 12 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 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 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| 0.000098 0.000023 0.012252 0.004584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.682506e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.8325542986 174 400 174 52 52 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 35 35 35 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 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,13,9,7,12,6,5,4,11,3,8,2,1/CRV:11.3,12.1/rA:35OO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328756 0.000000 2.421006 2.475041 0.000000 3.474787 3.092194 1.556120 0.000000 3.571186 3.685334 2.602113 1.544751 0.000000 3.523953 3.058021 1.554872 2.567249 3.966222 0.000000 5.083287 4.902623 3.976403 2.573731 1.545698 5.137547 0.000000 1.398489 1.254570 1.524813 2.515633 3.068140 2.518299 4.502499 0.000000 3.665984 3.639926 2.594377 3.961046 5.191030 1.543240 6.506469 3.076452 0.000000 5.756000 5.881259 5.176533 3.953953 2.574819 6.493794 1.543820 5.472253 7.761579 0.000000 1.494945 2.750272 3.806222 4.728971 4.647428 4.776640 6.047668 2.456969 4.749258 6.509963 0.000000 2.432791 4.245515 4.838896 5.786119 5.485488 5.870526 6.872915 3.734011 5.663257 7.103120 1.529198 0.000000 3.825118 5.212551 6.242946 7.134756 6.773279 7.211095 8.069439 4.984410 6.937657 8.164209 2.538600 1.545071 0.000000 2.392322 3.318899 1.106524 2.187017 2.817007 2.187510 4.243511 2.138784 2.802190 5.276240 3.886902 4.595845 6.100643 0.000000 4.359648 4.091708 2.170010 1.108922 2.180153 2.738845 2.785687 3.462652 4.168005 4.235556 5.710165 6.679004 8.089346 2.534105 0.000000 3.951608 2.846475 2.179322 1.108272 2.183320 2.797671 2.831196 2.745313 4.259415 4.258331 5.005086 6.247713 7.471546 3.092345 1.782283 0.000000 3.107091 3.172406 2.867022 2.184151 1.109405 4.309351 2.175351 2.736665 5.398034 2.790118 3.898427 4.786497 5.942413 3.180080 3.097688 2.520586 0.000000 3.525093 4.278921 2.811704 2.183222 1.109756 4.238727 2.181930 3.393187 5.275568 2.810000 4.687341 5.245515 6.616354 2.572078 2.554386 3.098926 1.775599 0.000000 4.400854 4.060353 2.168081 2.728497 4.170378 1.107861 5.144285 3.462633 2.181668 6.563358 5.750373 6.754926 8.158661 2.542034 2.432431 3.058807 4.760295 4.366953 0.000000 3.981016 2.794380 2.175195 2.804216 4.261163 1.107130 5.281327 2.734690 2.183884 6.691526 5.033436 6.309896 7.526959 3.089716 3.087699 2.578052 4.489911 4.779521 1.781238 0.000000 5.707040 5.588022 4.244242 2.805763 2.179507 5.219701 1.109459 5.084290 6.622002 2.182155 6.826906 7.617207 8.904167 4.411614 2.559306 3.174874 3.091068 2.532535 4.988305 5.440532 0.000000 5.452366 4.781395 4.266281 2.790665 2.177495 5.257537 1.109158 4.660418 6.701506 2.181515 6.307664 7.308218 8.416619 4.780191 3.084439 2.593235 2.532374 3.094303 5.315393 5.166342 1.775020 0.000000 3.241440 3.154329 2.887472 4.337076 5.427957 2.200625 6.820841 2.779235 1.105655 7.987168 4.043486 5.007685 6.146122 3.184256 4.786240 4.529298 5.408238 5.565710 3.109046 2.537204 7.102870 6.963046 0.000000 4.744716 4.461454 3.549519 4.757584 6.105402 2.195286 7.324121 4.078621 1.105176 8.656549 5.749131 6.677054 7.887955 3.812200 4.818777 4.931032 6.369532 6.240805 2.513929 2.537799 7.354198 7.443303 1.783351 0.000000 3.692464 4.293120 2.851086 4.267063 5.323663 2.200606 6.688615 3.461772 1.106171 7.846432 4.858633 5.501462 6.852991 2.608339 4.378239 4.807530 5.597691 5.174393 2.558348 3.111109 6.740599 7.054325 1.787023 1.788151 0.000000 6.832891 6.795314 6.112607 4.771654 3.538329 7.336100 2.203806 6.468898 8.675481 1.105560 7.571335 8.186546 9.206441 6.259113 4.915980 4.952690 3.807541 3.825481 7.318748 7.465251 2.529910 2.529137 8.946207 9.518471 8.794389 0.000000 5.772498 6.310583 5.330765 4.284367 2.842856 6.708774 2.198690 5.705248 7.866025 1.106417 6.579257 6.958636 8.069408 5.197246 4.477277 4.827540 3.151479 2.625864 6.733264 7.075316 2.549299 3.108457 8.129166 8.799631 7.794508 1.787380 0.000000 5.519060 5.603283 5.347141 4.272810 2.840353 6.736758 2.197245 5.327741 7.932031 1.106406 6.035527 6.617596 7.525592 5.514464 4.796901 4.462368 2.601742 3.173838 6.978665 6.863558 3.107994 2.546293 8.005283 8.873038 8.067755 1.786958 1.785786 0.000000 2.123271 2.711686 4.133791 5.206879 5.393149 4.776779 6.799550 2.724328 4.525226 7.399701 1.106174 2.200844 2.824546 4.352323 6.171300 5.343545 4.687147 5.534517 5.833366 4.905444 7.550587 6.946689 3.630409 5.405347 4.770213 8.438989 7.545117 6.936810 0.000000 2.123936 2.680364 4.117743 4.712277 4.434578 5.203649 5.671079 2.706196 5.440206 6.013068 1.106167 2.201548 2.829557 4.364909 5.775516 4.837211 3.502452 4.643251 6.162781 5.302426 6.571292 5.820294 4.774537 6.428907 5.670569 7.024418 6.204598 5.398012 1.789457 0.000000 2.646759 4.627328 4.879304 5.622882 5.061804 6.108099 6.362462 3.967037 6.090145 6.412107 2.160490 1.106083 2.188606 4.509337 6.471178 6.194234 4.392570 4.683018 6.882977 6.624804 7.098205 6.912762 5.596514 7.158604 5.839990 7.488607 6.154101 5.939036 3.100683 2.535644 0.000000 2.641674 4.643613 4.887092 6.035349 5.909211 5.745937 7.374856 3.975518 5.289468 7.715081 2.160531 1.106118 2.188534 4.490265 6.818378 6.590298 5.374879 5.556400 6.585647 6.309482 8.002024 7.874419 4.661854 6.257343 4.970518 8.816611 7.490500 7.353714 2.538143 3.101052 1.776841 0.000000 4.168824 5.265860 6.523210 7.536484 7.371178 7.291936 8.713332 5.193125 6.861103 8.944317 2.809470 2.203171 1.106140 6.475575 8.499504 7.782187 6.548197 7.301014 8.299209 7.525992 9.539861 8.975418 5.954190 7.717195 6.858838 9.987582 8.923492 8.314223 2.643979 3.197312 3.114918 2.555319 0.000000 4.623753 6.231152 7.033637 7.935933 7.487716 8.028066 8.767348 5.885264 7.684008 8.749032 3.500199 2.194758 1.104286 6.752721 8.839077 8.365488 6.705339 7.198905 8.924808 8.435851 9.568425 9.205418 6.938283 8.635841 7.469959 9.788530 8.536550 8.126300 3.836446 3.841155 2.532235 2.531031 1.785312 0.000000 4.173460 5.253769 6.518869 7.210147 6.708464 7.583825 7.871348 5.188449 7.500585 7.842632 2.811273 2.203546 1.106167 6.489974 8.223477 7.449798 5.766117 6.657641 8.539887 7.795670 8.792418 8.141595 6.716788 8.469912 7.517423 8.831540 7.829602 7.087461 3.192771 2.651554 2.554773 3.115127 1.786940 1.785218 0.000000 C11H22O2 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 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,13,9,7,12,6,5,4,11,3,8,2,1/CRV:11.3,12.1/rA:35OO1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6926785 0.4209974 0.2875425 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= 7503 NPrTT= 36924 LenC2= 6858 LenP2D= 22181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.25D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 170 170 170 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.669709942869 -581.801487474691 -0.131777531821 -581.882497294756 -0.081009820065 -581.207618242687 0.674879052069 -581.995042895012 -0.787424652325 -582.041733102365 -0.046690207353 -582.055704572398 -0.013971470033 -582.056089579440 -0.000385007041 -582.056121657375 -0.000032077936 -582.056270598790 -0.000148941414 -582.056270509266 0.000000089524 -582.056270723082 -0.000000213816 -582.056270769302 -0.000000046220 -582.056270785018 -0.000000015715 -582.056270786417 -0.000000001399 -582.056270786441 -0.000000000024 -582.056270786426 0.000000000015 -582.056270786 17 5.789927711904e+02 -3.016968761292e+03 1.025087165017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597661. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.20D+02 4.53D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 5.29D+01 2.42D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 1.30D-01 3.28D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 3.98D-05 6.30D-04. 40 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 1.59D-09 2.99D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 3.45D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 463 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.115 -4.631 132.201 -1.143 0.568 107.481 191.810 -11.890 182.450 -2.526 5.831 206.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1607.100S 2017-11-30T21:01:31.000+01:00 -18.79865 -18.75160 -10.01645 -9.94886 -9.91037 -9.90067 -9.89461 -9.89270 -9.89148 -9.88724 -9.88590 -9.88061 -9.87806 -0.99798 -0.92028 -0.74346 -0.71732 -0.70374 -0.66114 -0.63710 -0.60768 -0.55546 -0.54588 -0.52834 -0.51092 -0.48548 -0.45110 -0.43767 -0.40954 -0.40118 -0.40086 -0.38246 -0.37786 -0.37087 -0.36686 -0.35936 -0.34217 -0.33334 -0.32915 -0.32354 -0.31924 -0.31087 -0.29915 -0.29571 -0.29327 -0.28948 -0.28736 -0.27867 -0.27402 -0.26537 -0.25021 -0.21816 -0.03885 0.05229 0.08106 0.08973 0.09159 0.10068 0.11124 0.11539 0.12111 0.12384 0.13430 0.14151 0.14940 0.15109 0.15429 0.15719 0.16754 0.16931 0.17269 0.17717 0.18229 0.18429 0.18849 0.19058 0.19296 0.20023 0.20323 0.21150 0.21780 0.22233 0.22485 0.23639 0.24492 0.25138 0.25840 0.26875 0.27326 0.27420 0.28076 0.28773 0.29434 0.30140 0.31400 0.31663 0.31951 0.32597 0.33071 0.35215 0.36884 0.37949 0.38113 0.39024 0.40041 0.41092 0.42570 0.44571 0.45847 0.46429 0.49053 0.49816 0.50451 0.50787 0.52253 0.54415 0.56889 0.57414 0.59529 0.67787 0.71263 0.73766 0.75971 0.79861 0.85143 0.85281 0.87110 0.87311 0.89440 0.93417 0.95444 0.95469 0.98313 0.98941 1.01723 1.01970 1.02313 1.04126 1.04784 1.05721 1.07707 1.08357 1.08665 1.09540 1.10195 1.11024 1.11366 1.12577 1.15078 1.17848 1.18661 1.19022 1.21034 1.23537 1.26955 1.32339 1.35926 1.39493 1.51173 1.72353 1.76425 22.41766 22.48841 22.53373 22.57617 22.58951 22.61198 22.64326 22.64902 22.66071 22.67978 22.69202 41.52784 41.56590 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 30 31 32 33 34 35 O O C C C C 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 H H -0.269160 -0.246833 -0.137230 -0.420250 -0.350106 -0.399842 -0.355131 0.209094 -0.703762 -0.698334 -0.232869 -0.381578 -0.679207 0.226608 0.196800 0.217062 0.203508 0.189461 0.203581 0.223629 0.192908 0.199336 0.228103 0.216259 0.211652 0.216023 0.209799 0.211158 0.219122 0.219369 0.214951 0.215110 0.212551 0.225664 0.212552 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.269160 -0.246833 0.089378 -0.006387 0.042862 0.027368 0.037114 0.209094 -0.047749 -0.061354 0.205622 0.048483 -0.028439 0.00000 1.67928556e-01 -2.34225552e-01 -6.58518886e-01 1.40115080e+02 -4.63136302e+00 1.32201091e+02 -1.14257216e+00 5.67619935e-01 1.07481484e+02 -15.6779 -8.0723 -0.0009 -0.0006 -0.0003 8.4601 14.6688 36.0315 49.3041 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3164 35.6820 49.2557 54.7782 65.3061 81.5908 87.9361 107.4796 119.5189 154.7570 192.8246 209.9108 223.0062 233.4735 237.7802 258.7671 294.2248 309.8235 328.0576 421.3194 450.3924 512.4435 630.6255 706.0645 729.1106 755.8598 778.8477 788.3909 842.3372 870.3111 878.8481 889.9315 911.0565 931.4209 956.5964 992.9849 1031.5746 1048.8725 1052.0362 1072.6935 1084.1702 1100.3121 1104.2795 1124.4205 1135.7319 1143.8414 1148.8941 1208.7014 1227.6281 1238.6547 1258.1585 1272.0055 1277.0846 1287.9106 1293.4473 1301.1092 1326.3063 1327.1670 1350.1344 1357.7128 1375.0201 1387.3318 1393.3632 1397.5722 1454.5788 1463.3434 1465.7534 1470.2811 1475.3808 1475.9504 1476.9397 1478.3080 1482.3454 1483.4800 1486.2074 1490.7528 1630.6277 2957.7894 2965.3133 2971.9810 2973.9963 2976.5529 2979.4069 2983.5507 2995.9397 2996.6021 3003.2752 3010.6164 3020.5714 3036.9736 3041.8314 3047.7109 3063.9607 3068.8619 3071.2711 3075.0313 3075.4390 3083.6121 3084.3318 3.5929 1.9157 3.5125 1.9189 2.4897 2.9765 2.1966 3.4021 2.4080 1.9623 2.9345 1.6256 1.3790 1.1041 1.9740 2.1147 3.4936 4.6584 2.9785 2.9461 3.4240 3.6019 2.6812 2.5591 1.2391 1.0783 1.4079 1.8752 1.8771 2.9017 1.1635 1.9117 1.5209 1.6129 2.3829 3.6060 1.4538 3.1886 2.8412 2.1685 2.0504 2.1148 2.5936 2.3112 2.1978 1.4722 2.5784 1.4871 1.2646 1.2719 1.2244 1.2536 1.1006 1.2104 1.0783 1.3133 1.4608 1.3857 1.5160 1.5437 1.6089 1.2175 1.2164 1.2111 1.0776 1.0772 1.0773 1.0742 1.0662 1.0451 1.0512 1.0591 1.0411 1.0499 1.0797 1.0839 9.1065 1.0587 1.0595 1.0361 1.0590 1.0360 1.0361 1.0602 1.0596 1.0976 1.0582 1.0881 1.1006 1.1025 1.1017 1.1013 1.1044 1.1008 1.0993 1.1005 1.0996 1.0991 1.1045 0.0003 0.0014 0.0050 0.0034 0.0063 0.0117 0.0100 0.0232 0.0203 0.0277 0.0643 0.0422 0.0404 0.0355 0.0658 0.0834 0.1782 0.2635 0.1889 0.3081 0.4092 0.5573 0.6282 0.7517 0.3881 0.3630 0.5032 0.6867 0.7847 1.2950 0.5295 0.8921 0.7438 0.8244 1.2847 2.0949 0.9115 2.0668 1.8527 1.4702 1.4200 1.5085 1.8634 1.7216 1.6703 1.1349 2.0052 1.2800 1.1229 1.1497 1.1420 1.1951 1.0576 1.1829 1.0629 1.3099 1.5140 1.4381 1.6282 1.6766 1.7923 1.3807 1.3914 1.3937 1.3433 1.3590 1.3636 1.3682 1.3674 1.3413 1.3510 1.3636 1.3478 1.3613 1.4051 1.4193 14.2663 5.4573 5.4892 5.3921 5.5188 5.4080 5.4188 5.5603 5.6034 5.8072 5.6233 5.8106 5.9163 5.9912 6.0061 6.0268 6.1088 6.1080 6.1094 6.1311 6.1279 6.1578 6.1906 0.5302 0.0461 1.1419 0.0378 0.0866 0.6335 0.4768 0.8037 0.0845 0.2835 1.7042 1.4441 1.5152 0.1667 2.2233 1.3344 0.6675 12.2899 3.6035 1.1353 1.2898 1.9751 0.0530 3.7218 9.4835 5.6810 8.3708 3.8973 2.8605 11.3919 1.9817 6.5106 0.2738 5.2557 54.7162 16.2236 1.7660 4.8806 12.2504 16.5984 12.3469 75.3550 132.7763 65.1155 1.1237 0.5760 65.4621 5.4756 0.6173 5.0657 6.8806 7.1450 0.0753 0.4391 1.3177 0.5143 1.2705 6.5841 20.6730 7.9851 7.5023 9.5179 13.3448 11.9147 0.2597 6.3087 6.5408 0.9226 7.1555 9.2694 12.6688 3.9342 12.8535 12.5968 18.9613 17.7197 135.7862 2.0130 22.4639 37.5648 55.1327 37.6294 33.5159 50.2166 2.7395 0.3648 40.2075 10.1750 7.7379 5.1809 0.7137 42.0436 0.0586 80.7738 55.7637 65.9338 60.2839 43.0766 89.9194 8 8 6 6 6 6 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 1 1 -0.02 0.02 0.01 0.07 0.14 0.00 0.00 0.05 0.01 0.03 -0.01 0.01 0.09 -0.01 -0.01 -0.06 0.05 0.03 0.11 -0.06 -0.03 0.02 0.08 0.01 -0.09 0.11 0.03 0.17 -0.07 -0.05 -0.01 0.02 0.00 -0.15 -0.15 0.01 -0.16 -0.18 0.00 0.01 0.07 0.01 0.01 -0.03 0.01 0.01 -0.02 0.01 0.10 0.02 0.00 0.12 0.01 0.00 -0.08 0.02 0.05 -0.05 0.03 0.04 0.10 -0.09 -0.05 0.08 -0.08 -0.04 -0.07 0.13 0.01 -0.13 0.10 0.04 -0.10 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