Gaussian 09 GINC-KIMIK2074 CBGUSER 000278418 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:13,16,11,10,9,15,7,6,8,14,5,12,4,3,2,1/CRV:9.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCC3CCCC3CC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s5s6;s7;s4;s5;s1s2s4;s9;s3s4;s1;s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21763.inp" -scrdir="/scratch/" chk=000278418.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 000278418 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 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 R35 R36 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 16 12 15 12 14 5 10 12 14 8 11 7 8 17 18 9 19 20 21 13 22 23 24 25 26 27 28 29 30 31 32 16 33 34 35 36 37 1.3682 1.4679 1.2064 1.1538 1.5322 1.5336 1.5483 1.474 1.3413 1.4943 1.5351 1.4981 1.1118 1.1119 1.5352 1.1073 1.1073 1.0915 1.5268 1.1078 1.1078 1.0974 1.0986 1.1006 1.1003 1.0984 1.1036 1.096 1.096 1.096 1.5129 1.1054 1.1045 1.0968 1.1014 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 10 10 12 4 4 8 7 7 7 8 8 17 6 6 6 9 9 19 5 5 6 7 7 7 13 13 22 4 4 4 24 24 25 5 5 5 27 27 28 1 1 2 9 9 9 30 30 31 1 1 1 16 16 33 15 15 15 35 35 36 1 4 4 4 4 4 4 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 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 15 10 12 14 12 14 14 8 11 11 8 17 18 17 18 18 9 19 20 19 20 20 6 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 4 4 30 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 117.7372 114.7047 106.1607 109.5053 110.7526 107.3226 108.2494 121.9619 114.5353 123.5018 112.5684 109.6784 109.766 109.8057 109.4325 105.3365 111.3726 109.992 109.9612 109.7252 109.7562 105.8865 123.6654 121.4863 114.8482 111.6305 109.9291 109.9136 109.6813 109.6775 105.8446 111.4963 111.51 111.2382 107.6398 108.2854 106.4466 111.0297 112.3528 112.6721 107.2882 106.9568 106.1859 122.8476 109.7839 127.3371 111.1561 111.6801 111.6709 107.3601 107.3464 107.3904 109.8767 100.4391 108.4399 113.4721 112.7942 111.0217 111.4706 111.2315 111.7654 107.2866 107.7237 107.1272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 3 3 14 14 4 4 27 27 -1 -2 180.3777 estimate D2E/DX2|estimate D2E/DX2 181.5968 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 15 15 12 12 12 10 10 12 12 14 14 5 5 5 12 12 12 14 14 14 5 5 10 10 14 14 4 4 11 11 4 4 4 8 8 8 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 7 7 7 22 22 22 23 23 23 1 1 1 33 33 33 34 34 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 4 16 33 34 8 11 8 11 8 11 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 6 21 6 21 27 28 29 27 28 29 9 19 20 9 19 20 9 19 20 5 21 5 21 5 21 13 22 23 13 22 23 13 22 23 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 0.9183 179.017 76.8636 -163.3168 -46.8339 -14.4968 165.8469 108.1455 -71.5108 -135.2048 45.1389 -57.0982 -177.4483 63.8885 -177.2273 62.4225 -56.2407 64.8049 -55.5453 -174.2085 -99.3191 78.6719 25.7897 -156.2193 143.1908 -38.8182 179.6214 -0.2605 -0.7536 179.3645 -91.3432 148.5015 28.606 89.0065 -31.1487 -151.0443 -179.9727 58.1534 -58.0808 -57.4032 -179.2771 64.4887 57.8736 -64.0003 179.7655 177.5875 -2.5235 55.0896 -125.0214 -60.0706 119.8184 -179.9911 58.0606 -58.0583 -57.9627 -179.911 63.9701 57.9983 -63.9501 179.931 -179.9889 -60.1117 60.1574 -57.8979 61.9793 -177.7516 57.9423 177.8195 -61.9113 171.6658 -68.6402 51.0499 60.1327 179.8267 -60.4832 -67.2182 52.4758 172.1659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8507 LenP2D= 27291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00276 0.00301 0.00303 0.00359 0.00411 0.00466 0.00526 0.00690 0.00790 0.01560 0.01719 0.02084 0.02863 0.03450 0.03482 0.04040 0.04424 0.04780 0.04812 0.05020 0.05135 0.05415 0.05489 0.05494 0.05550 0.05610 0.05629 0.05695 0.05823 0.06463 0.07165 0.07281 0.07444 0.08035 0.08362 0.08404 0.09478 0.10152 0.11735 0.12230 0.12253 0.12919 0.13723 0.14586 0.15839 0.15969 0.15998 0.16000 0.16001 0.16003 0.16006 0.16016 0.16024 0.16071 0.16085 0.16163 0.19879 0.20595 0.21446 0.21889 0.21903 0.22035 0.22379 0.24875 0.25312 0.26345 0.26629 0.27415 0.28944 0.28989 0.29307 0.29507 0.30076 0.30949 0.32405 0.32410 0.32574 0.32829 0.32837 0.32890 0.32893 0.33076 0.33163 0.33250 0.33395 0.33458 0.33628 0.33698 0.33819 0.33894 0.33937 0.33997 0.34029 0.34126 0.34131 0.34154 0.34423 0.35220 0.36279 0.39624 0.52003 0.57420 0.89922 1.26460 RFO step: Lambda=-2.30929117D-07. 1 2 3 0.00173545 0.00000170 0.00000000 0.00000098 0.00000018 0.00000018 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 R35 R36 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 A65 A66 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 2.62106 2.83672 2.36323 2.25295 2.95975 2.93644 2.94866 2.80736 2.57246 2.86686 2.92193 2.87477 2.09890 2.09835 2.91867 2.09716 2.09719 2.07495 2.91705 2.09663 2.09631 2.08383 2.08381 2.07815 2.09229 2.08213 2.08940 2.08886 2.09088 2.09087 2.89110 2.08144 2.08625 2.08956 2.08388 2.08550 2.03017 1.99969 1.83835 1.90258 1.95578 1.88031 1.88387 2.10603 2.02013 2.15681 1.97026 1.90165 1.90472 1.92161 1.91976 1.84128 1.97148 1.90872 1.90738 1.90773 1.90762 1.85744 2.19016 2.08223 2.01079 1.97178 1.90473 1.90532 1.91206 1.91240 1.85381 1.91503 1.92335 1.93094 1.89842 1.91400 1.88155 1.93575 1.94549 1.94239 1.88283 1.85973 1.89444 2.16447 1.93831 2.17857 1.94541 1.93752 1.93788 1.88115 1.88074 1.87835 1.93013 1.80230 1.89043 1.96113 1.94645 1.92717 1.91192 1.93524 1.93763 1.88662 1.88824 1.90288 3.14986 3.19064 -0.00308 3.07610 1.50331 -2.67836 -0.63453 -0.33813 2.82523 1.81927 -1.30056 -2.44619 0.71717 -0.99412 -3.08408 1.12000 -3.08731 1.10592 -0.97319 1.12619 -0.96378 -3.04288 -1.66557 1.41301 0.51947 -2.68514 2.58705 -0.61756 -3.11992 0.02556 -0.00185 -3.13956 -1.31035 2.87452 0.75683 1.85371 -0.24461 -2.36229 -3.13485 1.01963 -1.00726 -0.99431 -3.12301 1.13328 1.00794 -1.12076 3.13553 3.09483 -0.05050 0.96547 -2.17986 -1.05639 2.08146 3.13602 1.00445 -1.01473 -1.01791 3.13370 1.11453 1.00857 -1.12301 3.14100 -3.13945 -1.04211 1.04667 -1.01199 1.08535 -3.10906 1.01528 3.11261 -1.08179 3.06205 -1.14034 0.97775 1.05826 3.13906 -1.02604 -1.11637 0.96444 3.08252 0.00011 0.00006 0.00017 -0.00005 0.00002 0.00002 -0.00004 0.00000 0.00002 0.00006 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00009 0.00007 0.00000 -0.00004 -0.00007 0.00000 0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00002 -0.00005 -0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 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 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00009 0.00009 0.00011 0.00000 -0.00001 0.00009 -0.00002 -0.00003 0.00005 0.00012 0.00007 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0.00008 0.00011 -0.00003 -0.00001 0.00085 0.00083 0.00072 0.00096 0.00094 0.00083 -0.00015 -0.00014 -0.00010 -0.00010 -0.00009 -0.00004 -0.00014 -0.00014 -0.00009 -0.00006 -0.00009 -0.00006 -0.00008 -0.00011 -0.00013 0.00009 0.00006 0.00009 0.00007 0.00004 0.00007 0.00005 0.00002 0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00004 -0.00013 -0.00013 0.00010 -0.00016 -0.00016 0.00006 -0.00014 -0.00014 0.00008 0.00018 0.00000 0.00011 -0.00002 0.00000 -0.00003 -0.00003 0.00005 -0.00004 0.00015 0.00001 -0.00014 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00005 -0.00008 -0.00003 -0.00001 -0.00002 0.00010 0.00001 0.00001 0.00006 -0.00014 -0.00002 0.00012 0.00012 0.00021 -0.00008 -0.00041 0.00007 0.00010 0.00009 0.00030 -0.00038 -0.00001 0.00007 0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 0.00003 0.00002 0.00004 -0.00021 0.00002 0.00019 -0.00007 0.00004 0.00001 -0.00002 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0.00033 0.00029 0.00040 0.00034 0.00135 0.00065 0.00152 0.00082 0.00148 0.00078 -0.00006 -0.00016 -0.00006 -0.00016 -0.00235 -0.00200 -0.00213 -0.00235 -0.00199 -0.00213 -0.00013 -0.00013 -0.00010 -0.00009 -0.00009 -0.00006 -0.00012 -0.00012 -0.00009 -0.00069 -0.00059 -0.00073 -0.00063 -0.00069 -0.00060 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00006 0.00002 0.00003 0.00000 -0.00004 0.00002 -0.00008 -0.00004 0.00001 -0.00008 0.00000 0.00005 -0.00004 -0.00129 -0.00111 -0.00057 -0.00138 -0.00120 -0.00066 -0.00098 -0.00081 -0.00027 2.62133 2.83680 2.36345 2.25293 2.95973 2.93649 2.94862 2.80739 2.57248 2.86713 2.92201 2.87472 2.09890 2.09834 2.91872 2.09714 2.09715 2.07492 2.91714 2.09661 2.09628 2.08378 2.08377 2.07811 2.09224 2.08212 2.08930 2.08880 2.09084 2.09083 2.89127 2.08148 2.08624 2.08965 2.08365 2.08544 2.03042 2.00000 1.83845 1.90236 1.95532 1.88041 1.88402 2.10610 2.02030 2.15656 1.97028 1.90166 1.90471 1.92162 1.91973 1.84126 1.97156 1.90865 1.90731 1.90773 1.90763 1.85748 2.19013 2.08209 2.01096 1.97177 1.90473 1.90530 1.91205 1.91240 1.85384 1.91513 1.92318 1.93065 1.89836 1.91413 1.88183 1.93560 1.94521 1.94253 1.88278 1.85991 1.89463 2.16425 1.93829 2.17878 1.94540 1.93748 1.93782 1.88122 1.88082 1.87834 1.93070 1.80228 1.89044 1.96072 1.94630 1.92720 1.91134 1.93532 1.93752 1.88701 1.88801 1.90332 3.15013 3.19042 -0.00259 3.07592 1.50245 -2.67944 -0.63558 -0.33560 2.82777 1.82148 -1.29834 -2.44385 0.71952 -0.99384 -3.08369 1.12033 -3.08703 1.10631 -0.97286 1.12647 -0.96338 -3.04254 -1.66422 1.41366 0.52098 -2.68432 2.58853 -0.61678 -3.11997 0.02540 -0.00191 -3.13972 -1.31270 2.87252 0.75470 1.85136 -0.24660 -2.36442 -3.13498 1.01950 -1.00737 -0.99440 -3.12310 1.13322 1.00783 -1.12087 3.13544 3.09415 -0.05109 0.96475 -2.18049 -1.05708 2.08087 3.13603 1.00446 -1.01475 -1.01794 3.13368 1.11447 1.00859 -1.12297 3.14100 -3.13948 -1.04210 1.04659 -1.01203 1.08536 -3.10914 1.01527 3.11266 -1.08183 3.06076 -1.14145 0.97718 1.05688 3.13786 -1.02670 -1.11735 0.96362 3.08225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000026 0.009712 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.423967e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 16 12 15 12 14 5 10 12 14 8 11 7 8 17 18 9 19 20 21 13 22 23 24 25 26 27 28 29 30 31 32 16 33 34 35 36 37 1.387 1.5011 1.2506 1.1922 1.5662 1.5539 1.5604 1.4856 1.3613 1.5171 1.5462 1.5213 1.1107 1.1104 1.5445 1.1098 1.1098 1.098 1.5436 1.1095 1.1093 1.1027 1.1027 1.0997 1.1072 1.1018 1.1057 1.1054 1.1064 1.1064 1.5299 1.1014 1.104 1.1057 1.1027 1.1036 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 5 5 5 10 10 12 4 4 8 7 7 7 8 8 17 6 6 6 9 9 19 5 5 6 7 7 7 13 13 22 4 4 4 24 24 25 5 5 5 27 27 28 1 1 2 9 9 9 30 30 31 1 1 1 16 16 33 15 15 15 35 35 36 1 4 4 4 4 4 4 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 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 15 10 12 14 12 14 14 8 11 11 8 17 18 17 18 18 9 19 20 19 20 20 6 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 4 4 30 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 116.3203 114.5737 105.3298 109.0097 112.0577 107.7336 107.9375 120.6667 115.7448 123.5759 112.8875 108.9565 109.1322 110.0999 109.9939 105.4975 112.9573 109.3615 109.2848 109.3051 109.2983 106.4233 125.4868 119.303 115.2099 112.9744 109.1331 109.1668 109.5529 109.5724 106.2152 109.7233 110.1999 110.6347 108.7713 109.6639 107.8049 110.9102 111.4686 111.291 107.8781 106.5545 108.5436 124.0149 111.0569 124.8231 111.4636 111.0119 111.0324 107.7817 107.7587 107.6216 110.5881 103.2643 108.3136 112.3646 111.5231 110.4189 109.5451 110.881 111.0181 108.0951 108.1879 109.0269 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 3 14 4 27 -1 180.4738 -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 15 15 12 12 12 10 10 12 12 14 14 5 5 5 12 12 12 14 14 14 5 5 10 10 14 14 4 4 11 11 4 4 4 8 8 8 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 7 7 7 22 22 22 23 23 23 1 1 1 33 33 33 34 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 12 12 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 4 16 33 34 8 11 8 11 8 11 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 6 21 6 21 27 28 29 27 28 29 9 19 20 9 19 20 9 19 20 5 21 5 21 5 21 13 22 23 13 22 23 13 22 23 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 -0.1764 176.2478 86.1334 -153.459 -36.3561 -19.3732 161.8737 104.2364 -74.5168 -140.1561 41.0908 -56.9589 -176.7049 64.1711 -176.8896 63.3644 -55.7596 64.5257 -55.2203 -174.3443 -95.43 80.9595 29.7633 -153.8473 148.2272 -35.3833 -178.7582 1.4642 -0.1062 -179.8838 -75.0774 164.6976 43.3634 106.2099 -14.0151 -135.3494 -179.6138 58.4207 -57.7119 -56.9695 -178.9351 64.9323 57.751 -64.2146 179.6528 177.3208 -2.8936 55.3175 -124.8969 -60.5266 119.259 179.6809 57.5508 -58.1396 -58.3218 179.5481 63.8577 57.7867 -64.3435 179.9661 -179.8772 -59.7087 59.9698 -57.9827 62.1857 -178.1358 58.171 178.3394 -61.9821 175.4424 -65.3364 56.0209 60.6338 179.8551 -58.7876 -63.9632 55.2581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 202.1445999999999 AuxInfo=1/0/N:13,16,11,10,9,15,7,6,8,14,5,12,4,3,2,1/CRV:9.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCC3CCCC3CC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s5s6;s7;s4;s5;s1s2s4;s9;s3s4;s1;s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262297 0.000000 4.596408 3.633241 0.000000 2.388136 2.473489 2.627548 0.000000 3.221768 3.139374 3.456310 1.532154 0.000000 5.033028 5.356197 5.738899 3.922074 2.504193 0.000000 5.826107 6.584631 6.994306 5.021829 3.798760 1.535059 0.000000 3.743566 4.254141 4.595175 2.514390 1.341264 1.498091 2.523060 0.000000 7.203327 7.772711 8.198924 6.387994 5.031336 2.535889 1.535161 3.877987 0.000000 2.629850 3.669495 3.401965 1.533558 2.581342 4.396866 5.103652 2.911762 6.599966 0.000000 4.137363 3.192932 3.533630 2.545972 1.494324 2.996575 4.511631 2.498914 5.419471 3.907182 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4.851582 4.079717 4.644098 3.549017 2.176935 2.651765 4.180054 2.688299 4.886227 4.795189 1.101816 3.989506 6.397124 3.966710 5.743685 6.955829 2.311268 2.576365 4.774484 4.633873 3.776879 4.698268 4.843435 4.924963 5.690565 5.047748 1.785748 0.000000 3.962398 2.515388 3.551043 2.773517 2.177642 3.983094 5.471395 3.338624 6.428048 4.298132 1.105662 2.801568 7.873049 2.920162 4.744046 5.714360 3.723544 4.114180 5.969896 5.700878 4.230783 6.254773 6.506330 4.706902 4.929787 4.723945 1.773689 1.792023 0.000000 9.053550 9.980239 10.568328 8.605659 7.308281 4.773927 3.537412 6.068202 2.203036 8.625144 7.755717 9.231502 1.105375 9.661734 9.837205 11.288874 4.914789 4.927279 3.821481 3.817322 6.120464 2.527970 2.529373 8.346144 9.688628 8.101796 8.256531 7.031980 8.604512 0.000000 7.801731 9.037907 9.955270 7.712760 6.596967 4.279676 2.841682 5.289534 2.198146 7.585769 7.305864 8.196601 1.106445 8.936270 8.506150 9.922857 4.457741 4.807501 3.169357 2.615471 5.117033 2.548734 3.108510 7.445532 8.595117 6.898697 7.959761 6.732239 8.067854 1.786921 0.000000 8.314797 9.445100 9.691657 7.740863 6.620134 4.284673 2.844030 5.297897 2.198402 7.495008 7.343143 8.538620 1.106442 8.790210 9.265714 10.619773 4.802758 4.471287 2.622739 3.166033 5.108777 3.108619 2.547913 7.098919 8.515226 6.969325 7.774866 6.836102 8.267186 1.786656 1.785959 0.000000 2.055553 3.756584 6.725453 4.445004 4.928752 6.051678 6.496563 5.074095 7.730655 4.605205 5.776521 3.269701 8.479654 5.655297 1.101449 2.199126 5.881159 7.020700 6.933712 5.759928 4.829964 7.580658 8.506453 5.627099 4.762056 3.970722 6.718413 6.174235 5.441694 9.411912 7.966750 8.860177 0.000000 2.124536 2.449124 5.939826 4.056485 4.481631 5.981753 6.807687 5.031687 7.968114 4.789443 4.889707 2.571328 8.978013 4.991979 1.103995 2.190598 5.632761 6.801431 7.363838 6.285193 5.158012 7.691382 8.596609 5.820362 4.968392 4.518085 5.809367 5.325502 4.265795 9.843009 8.624571 9.447931 1.811207 0.000000 3.445815 4.148373 7.161622 5.624801 6.525932 8.201009 8.858398 7.063065 10.129597 5.882100 7.128346 4.198800 10.970894 6.366888 2.166835 1.105745 8.008251 9.048596 9.248108 8.216722 6.906120 9.955076 10.822409 6.983843 5.600377 5.582225 7.911992 7.726101 6.492075 11.902992 10.497034 11.330580 2.541612 2.552146 0.000000 2.799007 2.875842 5.519950 4.409975 5.530851 7.608015 8.479636 6.326009 9.827301 4.815981 6.050261 3.048153 10.823795 4.857872 2.181580 1.102743 7.521124 8.301256 8.782552 8.034156 6.272215 9.740222 10.367698 5.890721 4.423011 4.835010 6.666260 6.825070 5.381256 11.781782 10.518200 11.108022 3.111793 2.515903 1.787782 0.000000 2.727256 4.022644 6.311189 4.735510 5.876766 7.654872 8.228705 6.344422 9.636686 4.594214 6.766762 3.627813 10.418523 5.494672 2.183954 1.103597 7.706305 8.469264 8.416899 7.632485 5.989535 9.658355 10.289669 5.661664 4.141039 4.298891 7.445443 7.492602 6.334596 11.430267 9.994994 10.612975 2.551359 3.108170 1.789523 1.796516 0.000000 0.6956857 0.2331456 0.1978959 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8484 LenP2D= 27139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.44D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.762867662166 -711.764487723191 -0.001620061025 -712.015020588688 -0.250532865497 -711.290516402337 0.724504186351 -712.123116069577 -0.832599667240 -712.186433277634 -0.063317208057 -712.187234929288 -0.000801651654 -712.187274129223 -0.000039199934 -712.187280960843 -0.000006831621 -712.187475244605 -0.000194283762 -712.187474690653 0.000000553953 -712.187475618585 -0.000000927932 -712.187475647807 -0.000000029222 -712.187475686164 -0.000000038357 -712.187475688988 -0.000000002824 -712.187475689032 -0.000000000044 -712.187475689063 -0.000000000031 -712.187475689065 -0.000000000003 -712.187475689 18 7.093495036448e+02 -3.855717554279e+03 1.335543431437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49919139e+00 -1.48387584e+00 1.04441315e-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 36 37 8 8 7 6 6 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 -0.012513121 0.000248091 0.013710460 0.040302388 0.010580325 -0.054837077 0.059389303 0.063696287 0.008646384 0.004700436 -0.001888882 0.007145488 0.011875785 -0.000333537 -0.001293270 -0.002693910 0.002432960 -0.003802121 0.000127663 0.002287036 -0.003577702 -0.010383939 -0.003696715 0.005081635 -0.000406518 -0.000002191 0.000261410 -0.005868094 -0.006035951 0.011749596 0.002726329 0.004541895 -0.013842521 -0.029148215 -0.002312706 0.042981007 -0.005894304 0.001294170 -0.002102812 -0.053835406 -0.058094742 -0.010034859 -0.008774659 -0.006961983 -0.000901019 0.011825917 -0.000055207 -0.000680514 -0.001676857 0.000505387 0.000144710 -0.001614976 -0.000561809 -0.000553066 0.000114465 0.001626779 0.000943225 0.000153132 -0.001551588 -0.001045685 0.002177966 -0.001561980 0.004271986 0.001009902 -0.001013430 -0.000555837 0.001017361 0.000807857 0.000698142 -0.001145854 0.004947230 -0.000164895 0.003586533 -0.000293602 -0.000148841 -0.000106469 0.000676542 -0.001452656 0.000762176 0.004738773 0.000270350 -0.004382591 0.000513736 -0.001494531 0.001111848 -0.000212824 0.002033678 -0.005650006 0.001887591 -0.003009983 0.000345132 -0.006798961 0.000105346 0.000223509 0.002696230 0.006185382 0.004291856 -0.003958240 -0.004890576 0.001169424 -0.002504939 -0.000577951 -0.000152177 -0.005409732 -0.002213098 -0.000349704 0.000880181 -0.001847880 -0.002314328 -0.001112051 0.004798096 0.063696287 0.014512381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.199654316384 -712.199699920467 -0.000045604083 -712.199697753935 0.000002166531 -712.199930332454 -0.000232578519 -712.199930643283 -0.000000310828 -712.199930603775 0.000000039508 -712.199930767957 -0.000000164182 -712.199930794763 -0.000000026806 -712.199930795794 -0.000000001031 -712.199930795948 -0.000000000153 -712.199930795994 -0.000000000047 -712.199930796019 -0.000000000025 -712.199930796 12 7.084920624716e+02 -3.825335001070e+03 1.320907821263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819181 -18.773044 -14.012562 -10.044327 -9.978348 -9.967764 -9.946040 -9.928205 -9.907644 -9.906556 -9.903185 -9.902261 -9.896028 -9.894927 -9.889952 -9.884591 -1.021941 -0.944349 -0.837025 -0.779057 -0.734149 -0.712006 -0.698256 -0.664693 -0.624753 -0.613134 -0.600341 -0.567767 -0.525395 -0.522728 -0.486737 -0.479906 -0.447283 -0.428325 -0.423961 -0.420043 -0.409449 -0.403184 -0.380098 -0.376836 -0.373488 -0.366931 -0.361858 -0.356561 -0.352947 -0.348943 -0.337276 -0.335462 -0.327606 -0.315422 -0.310604 -0.307456 -0.299285 -0.293249 -0.292219 -0.286403 -0.283393 -0.280048 -0.268832 -0.244642 -0.215027 -0.065792 -0.031526 -0.012591 0.006026 0.038345 0.072819 0.081276 0.082632 0.088910 0.096364 0.098792 0.106939 0.119914 0.120715 0.129230 0.132610 0.136849 0.140779 0.147219 0.152416 0.157072 0.160235 0.166919 0.169831 0.171057 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S 1.13240 0.85927 0.95037 0.90293 1.22756 0.97679 1.21079 0.43615 0.15388 0.41348 1.13254 0.85912 0.97628 0.85944 1.03182 1.30419 1.03988 0.30890 0.44120 0.27186 1.16045 0.82960 0.95387 0.75316 0.93720 0.94449 0.82555 0.18712 0.18865 0.22370 1.17434 0.81379 0.72774 0.61325 0.86343 0.83929 0.89863 0.02268 0.02524 -0.03464 1.17445 0.81387 0.74755 0.43187 0.88865 0.80731 0.85008 -0.07603 0.10597 -0.07810 1.17427 0.81420 0.72302 0.64857 0.86161 0.91299 0.89697 0.08147 0.18345 0.15819 1.17431 0.81423 0.72442 0.62072 0.85679 0.90520 0.88941 0.04355 0.19205 0.16315 1.17443 0.81396 0.74989 0.54658 0.91083 0.79586 0.87844 -0.02006 0.22715 0.17204 1.17430 0.81428 0.72379 0.61114 0.85350 0.90689 0.89072 0.04493 0.17319 0.15572 1.17423 0.81427 0.72452 0.73776 0.93609 0.94272 0.83448 0.24087 0.21111 0.13495 1.17416 0.81427 0.71845 0.76454 0.94230 0.91610 0.88400 0.24136 0.21718 0.17598 1.17465 0.81388 0.80187 0.26983 0.77231 0.83787 0.81830 0.11557 0.04145 0.11457 1.17426 0.81436 0.72479 0.68571 0.88183 0.91097 0.90717 0.16480 0.21788 0.21133 1.17464 0.81364 0.78096 0.36271 0.85924 0.86495 0.78058 0.17243 0.17828 0.21951 1.17446 0.81418 0.75217 0.60873 0.92690 0.73551 0.90763 0.12154 0.07557 0.14447 1.17422 0.81440 0.72772 0.67669 0.87784 0.92108 0.92141 0.14152 0.20547 0.20183 0.50968 0.27818 0.50925 0.27369 0.51352 0.28818 0.51343 0.28932 0.51690 0.26182 0.51374 0.29338 0.51371 0.29149 0.50839 0.25659 0.50965 0.25243 0.50898 0.24386 0.50546 0.24182 0.51254 0.24671 0.50500 0.22488 0.51120 0.27060 0.51077 0.28026 0.51069 0.27942 0.51583 0.25865 0.51012 0.25228 0.50654 0.27253 0.50786 0.23748 0.50841 0.26356 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 36 37 O O N C C 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 -0.263610 -0.225235 -0.003795 0.056242 0.334375 -0.454729 -0.383831 -0.249134 -0.348450 -0.751008 -0.848328 0.239704 -0.693098 -0.206954 -0.261165 -0.662173 0.212141 0.217065 0.198302 0.197246 0.221279 0.192881 0.194800 0.235018 0.237921 0.247166 0.252722 0.240745 0.270115 0.218195 0.208970 0.209890 0.225528 0.237593 0.220926 0.254659 0.228029 0.00000 -1.64771266e+00 -1.52424232e+00 1.17317156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1881 -3.8742 0.2982 5.7130 -109.7493 -92.3022 -96.8192 -14.5172 1.6381 -2.6805 -10.1258 7.3214 2.8044 -14.5172 1.6381 -2.6805 8.4158 -20.0420 -21.7441 22.0066 -23.7601 -10.5498 17.0018 14.9046 -23.8077 -10.0353 -5483.3903 -1758.0048 -610.6384 374.3870 -150.0828 377.3003 31.9656 -162.5279 28.2387 -1224.4483 -1001.1610 -431.5196 -28.3833 -90.1872 170.3360 0 -712.1999308 5.64E-9 4.113E-5 -7.5282599,5.4432748,2.084985,-10.7931573,1.2178752,-1.9928625 C01 [X(C13H21N1O2)] -1.6477127 -1.5242423 0.1173172 @ -0.000072081 -0.000045417 -0.000012819 0.000083701 -0.000006036 -0.000158540 -0.000023177 -0.000039716 -0.000003767 -0.000005594 -0.000016365 -0.000045352 0.000013549 -0.000001050 0.000067048 0.000034363 -0.000008097 -0.000000942 -0.000019828 -0.000015510 0.000008707 -0.000046074 0.000022325 -0.000016166 0.000004829 0.000008081 -0.000015025 0.000005715 -0.000061766 0.000059998 0.000038794 0.000018597 -0.000108555 -0.000038218 0.000141103 0.000207712 -0.000054320 -0.000014628 0.000012195 -0.000003286 0.000067389 -0.000005212 -0.000024936 0.000010776 -0.000003891 0.000149020 0.000049661 0.000029864 -0.000004583 0.000003212 0.000002814 -0.000006832 -0.000005671 0.000005240 0.000004891 -0.000000217 -0.000006541 0.000005642 0.000008495 -0.000002710 0.000016202 0.000008172 -0.000009304 -0.000002145 -0.000002576 0.000010026 -0.000001281 -0.000010226 0.000004247 0.000011801 -0.000010820 -0.000005169 0.000005813 0.000023363 -0.000013126 0.000011743 0.000012007 -0.000024442 -0.000014494 -0.000017805 0.000004290 -0.000006582 -0.000005796 0.000023869 -0.000008435 0.000006644 0.000010401 0.000011905 -0.000008511 0.000010177 0.000006415 0.000009165 0.000004977 0.000007780 -0.000009878 -0.000008531 0.000016238 -0.000030905 0.000009227 0.000014512 -0.000005099 0.000008159 -0.000037065 -0.000033518 -0.000005545 -0.000056112 -0.000022667 -0.000010194 -0.000017871 -0.000016717 -0.000023121 202.1445999999999 AuxInfo=1/0/N:13,16,11,10,9,15,7,6,8,14,5,12,4,3,2,1/CRV:9.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCC3CCCC3CC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s5s6;s7;s4;s5;s1s2s4;s9;s3s4;s1;s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278418 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:13,16,11,10,9,15,7,6,8,14,5,12,4,3,2,1/CRV:9.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCC3CCCC3CC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s5s6;s7;s4;s5;s1s2s4;s9;s3s4;s1;s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22671.inp" -scrdir="/scratch/" chk=000278418-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 000278418 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 16 16 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 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| 0.000294 0.000057 0.094464 0.028399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.763452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.7352142149 202 468 202 61 61 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 37 37 37 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 0 0 202.1445999999999 AuxInfo=1/0/N:13,16,11,10,9,15,7,6,8,14,5,12,4,3,2,1/CRV:9.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCC3CCCC3CC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s5s6;s7;s4;s5;s1s2s4;s9;s3s4;s1;s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329878 0.000000 4.713731 3.629073 0.000000 2.431814 2.495448 2.676992 0.000000 3.231369 3.174369 3.514364 1.566232 0.000000 4.974759 5.423982 5.893823 3.993417 2.563534 0.000000 5.717141 6.629198 7.154762 5.076572 3.859668 1.546221 0.000000 3.686386 4.279350 4.695815 2.545802 1.361288 1.521265 2.556306 0.000000 7.111221 7.860667 8.408822 6.479386 5.127257 2.576668 1.544495 3.934743 0.000000 2.737627 3.735059 3.459871 1.553895 2.625241 4.450207 5.136676 2.948778 6.653470 0.000000 4.201110 3.275356 3.572080 2.611277 1.517074 3.083514 4.605798 2.537493 5.561886 3.972364 0.000000 1.387005 1.250567 3.511865 1.560366 2.485967 4.730823 5.789138 3.412850 7.140302 2.582719 3.160929 0.000000 8.067948 9.104567 9.684603 7.643448 6.421168 3.956857 2.574768 5.131027 1.543635 7.581540 7.017801 8.289007 0.000000 3.621488 2.854746 1.192209 1.485593 2.485130 4.965760 6.182348 3.660782 7.501411 2.455167 2.878579 2.463649 8.743958 0.000000 1.501126 2.769450 5.866812 3.830129 4.495380 6.035402 6.718431 4.930696 7.997730 4.215591 5.211780 2.454281 8.901435 4.868387 0.000000 2.491816 3.340990 6.145218 4.584295 5.589162 7.398935 8.102036 6.167573 9.440694 4.802469 6.279260 3.225032 10.323762 5.325488 1.529903 0.000000 5.026802 5.266767 6.264953 4.350518 2.873010 1.110688 2.177201 2.170069 2.791903 5.059873 3.015087 4.769908 4.232215 5.331255 5.869203 7.306918 0.000000 5.767213 5.913214 5.820280 4.378393 2.902027 1.110401 2.179272 2.168500 2.800700 4.905113 3.081527 5.311679 4.242461 5.063478 6.899612 8.203951 1.767962 0.000000 5.997994 7.030735 7.102759 5.152396 4.111925 2.181777 1.109768 2.793305 2.179533 4.935381 5.030120 6.077503 2.805897 6.182422 7.138665 8.420408 3.094241 2.535898 0.000000 5.274580 6.484469 7.464755 5.118432 4.083604 2.180794 1.109783 2.786582 2.179456 5.078266 4.984659 5.597317 2.801589 6.395508 6.132280 7.533120 2.537191 3.094972 1.777535 0.000000 3.529446 4.666776 5.057740 2.725689 2.126465 2.223247 2.626617 1.098016 4.157939 2.525190 3.525606 3.594097 5.086731 3.977938 4.827833 5.992078 2.980004 2.949478 2.577426 2.601451 0.000000 7.129322 7.734151 8.655933 6.687962 5.273303 2.798330 2.177095 4.214900 1.109490 7.059126 5.509863 7.147589 2.181776 7.730866 7.854629 9.349392 2.553848 3.116210 3.093075 2.533835 4.594224 0.000000 7.681116 8.200904 8.350803 6.717267 5.299433 2.803429 2.177405 4.222457 1.109317 6.958952 5.556877 7.532206 2.181899 7.559930 8.663844 10.078716 3.112258 2.569130 2.531038 3.093194 4.581947 1.774523 0.000000 3.798042 4.614982 3.544466 2.187946 2.852522 4.342385 4.946760 2.974684 6.422952 1.102715 4.159421 3.532273 7.315467 2.733801 5.289229 5.903584 5.137801 4.608016 4.546536 5.074594 2.528963 6.970395 6.598126 0.000000 2.952351 3.895985 3.462015 2.194051 3.567970 5.545518 6.219089 4.035946 7.743803 1.102703 4.774728 2.859030 8.632467 2.664789 4.280707 4.504613 6.115673 5.985287 5.986828 6.105747 3.598574 8.144284 8.057261 1.792906 0.000000 2.430764 4.051895 4.498785 2.197356 2.921161 4.266069 4.697376 2.843226 6.238909 1.099711 4.391280 2.804202 7.029514 3.419168 3.831736 4.570304 4.845419 4.927693 4.533770 4.431088 2.125931 6.632385 6.702129 1.800410 1.779585 0.000000 4.989908 3.893580 3.110717 3.004965 2.174024 3.683625 5.187128 3.180197 6.086067 4.276745 1.107195 3.829620 7.549807 2.754539 6.084594 7.013450 3.793416 3.370960 5.454060 5.721798 4.113266 6.139768 5.897766 4.255592 5.000567 4.899734 0.000000 4.851581 4.079717 4.644099 3.549017 2.176935 2.651764 4.180054 2.688298 4.886227 4.795188 1.101816 3.989505 6.397124 3.966710 5.743685 6.955829 2.311267 2.576365 4.774484 4.633873 3.776878 4.698267 4.843435 4.924963 5.690565 5.047748 1.785748 0.000000 3.962398 2.515388 3.551043 2.773517 2.177643 3.983093 5.471395 3.338624 6.428048 4.298131 1.105662 2.801568 7.873048 2.920163 4.744046 5.714360 3.723544 4.114180 5.969897 5.700878 4.230783 6.254773 6.506330 4.706902 4.929787 4.723946 1.773689 1.792023 0.000000 9.053550 9.980239 10.568329 8.605659 7.308281 4.773928 3.537412 6.068202 2.203036 8.625144 7.755717 9.231501 1.105375 9.661734 9.837205 11.288874 4.914789 4.927279 3.821481 3.817322 6.120464 2.527971 2.529373 8.346144 9.688628 8.101797 8.256531 7.031980 8.604512 0.000000 7.801731 9.037906 9.955270 7.712760 6.596967 4.279676 2.841682 5.289533 2.198145 7.585769 7.305863 8.196600 1.106445 8.936270 8.506150 9.922857 4.457742 4.807500 3.169356 2.615470 5.117033 2.548734 3.108509 7.445532 8.595118 6.898698 7.959760 6.732238 8.067854 1.786921 0.000000 8.314797 9.445100 9.691657 7.740864 6.620135 4.284673 2.844029 5.297897 2.198402 7.495008 7.343144 8.538620 1.106442 8.790210 9.265714 10.619773 4.802759 4.471287 2.622739 3.166033 5.108777 3.108620 2.547914 7.098920 8.515227 6.969325 7.774866 6.836102 8.267187 1.786656 1.785959 0.000000 2.055553 3.756584 6.725453 4.445004 4.928752 6.051678 6.496563 5.074095 7.730655 4.605206 5.776521 3.269701 8.479654 5.655298 1.101450 2.199127 5.881159 7.020701 6.933712 5.759928 4.829964 7.580658 8.506453 5.627099 4.762057 3.970722 6.718413 6.174234 5.441694 9.411912 7.966750 8.860177 0.000000 2.124537 2.449125 5.939826 4.056486 4.481632 5.981753 6.807687 5.031687 7.968115 4.789443 4.889707 2.571328 8.978013 4.991980 1.103995 2.190598 5.632761 6.801431 7.363838 6.285194 5.158013 7.691382 8.596610 5.820362 4.968392 4.518086 5.809368 5.325503 4.265796 9.843009 8.624572 9.447931 1.811207 0.000000 3.445814 4.148373 7.161621 5.624801 6.525931 8.201008 8.858398 7.063064 10.129597 5.882100 7.128346 4.198800 10.970894 6.366888 2.166835 1.105745 8.008250 9.048596 9.248107 8.216722 6.906120 9.955075 10.822409 6.983842 5.600377 5.582225 7.911992 7.726101 6.492075 11.902992 10.497034 11.330580 2.541612 2.552145 0.000000 2.799007 2.875842 5.519950 4.409975 5.530852 7.608015 8.479636 6.326009 9.827302 4.815981 6.050261 3.048154 10.823795 4.857872 2.181581 1.102742 7.521124 8.301256 8.782552 8.034156 6.272216 9.740222 10.367699 5.890721 4.423011 4.835010 6.666261 6.825070 5.381257 11.781782 10.518201 11.108023 3.111794 2.515903 1.787782 0.000000 2.727256 4.022644 6.311189 4.735510 5.876766 7.654872 8.228705 6.344421 9.636686 4.594214 6.766762 3.627813 10.418522 5.494671 2.183954 1.103597 7.706304 8.469264 8.416899 7.632485 5.989535 9.658354 10.289669 5.661664 4.141039 4.298891 7.445443 7.492602 6.334597 11.430267 9.994994 10.612974 2.551359 3.108170 1.789523 1.796516 0.000000 C13H21NO2 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 0 0 202.1445999999999 AuxInfo=1/0/N:13,16,11,10,9,15,7,6,8,14,5,12,4,3,2,1/CRV:9.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCC3CCCC3CC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s5s6;s7;s4;s5;s1s2s4;s9;s3s4;s1;s15;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6956857 0.2331456 0.1978959 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= 9591 NPrTT= 47985 LenC2= 8484 LenP2D= 27139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.44D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.785363186542 -711.722241719543 0.063121466998 -711.988367153560 -0.266125434016 -712.065032221415 -0.076665067856 -712.190541909052 -0.125509687636 -712.197996827744 -0.007454918693 -712.199276615578 -0.001279787833 -712.199656345322 -0.000379729744 -712.199685589686 -0.000029244365 -712.199689677079 -0.000004087392 -712.199905313751 -0.000215636672 -712.199905646860 -0.000000333109 -712.199905547751 0.000000099109 -712.199905676898 -0.000000129147 -712.199905690588 -0.000000013689 -712.199905691353 -0.000000000765 -712.199905691466 -0.000000000113 -712.199905691509 -0.000000000043 -712.199905691510 -0.000000000001 -712.199905692 19 7.084922448613e+02 -3.825335257897e+03 1.320907893130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390177. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 2.05D+02 6.95D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 7.29D+01 2.00D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.42D-01 3.87D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.13D-04 7.71D-04. 51 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 8.64D-09 2.34D-05. 4 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 6.00D-13 7.03D-08. 1 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 3.28D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 500 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.105 9.468 152.449 -3.662 -6.280 125.279 265.041 37.005 263.635 -24.615 -22.518 219.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2109.600S 2018-03-25T12:59:27.000+02:00 -18.81917 -18.77305 -14.01256 -10.04433 -9.97835 -9.96776 -9.94604 -9.92820 -9.90764 -9.90656 -9.90318 -9.90226 -9.89603 -9.89492 -9.88995 -9.88459 -1.02194 -0.94435 -0.83703 -0.77906 -0.73415 -0.71200 -0.69826 -0.66469 -0.62475 -0.61313 -0.60034 -0.56777 -0.52539 -0.52272 -0.48673 -0.47991 -0.44728 -0.42832 -0.42396 -0.42004 -0.40945 -0.40318 -0.38010 -0.37683 -0.37349 -0.36693 -0.36186 -0.35656 -0.35295 -0.34895 -0.33727 -0.33546 -0.32760 -0.31542 -0.31060 -0.30746 -0.29928 -0.29325 -0.29222 -0.28640 -0.28339 -0.28005 -0.26883 -0.24465 -0.21503 -0.06580 -0.03153 -0.01259 0.00602 0.03835 0.07282 0.08128 0.08264 0.08892 0.09637 0.09880 0.10694 0.11992 0.12072 0.12922 0.13261 0.13685 0.14079 0.14723 0.15240 0.15707 0.16024 0.16692 0.16984 0.17106 0.17539 0.17727 0.18454 0.18707 0.19266 0.19708 0.20012 0.21779 0.22184 0.23017 0.23453 0.24000 0.24749 0.25138 0.26167 0.26410 0.27033 0.27519 0.27651 0.28538 0.29413 0.29842 0.30329 0.30920 0.31565 0.31735 0.33416 0.33842 0.35467 0.35557 0.36369 0.38023 0.38131 0.39576 0.40259 0.41564 0.42491 0.43691 0.43882 0.45000 0.45944 0.46211 0.49925 0.50451 0.50877 0.51861 0.53256 0.54872 0.55226 0.57836 0.58049 0.61261 0.64667 0.65217 0.67930 0.69581 0.74262 0.77009 0.78245 0.79869 0.81388 0.82583 0.84512 0.85851 0.86921 0.89491 0.91884 0.92580 0.93795 0.95608 0.97583 0.99037 0.99144 1.01212 1.03317 1.05199 1.06454 1.07361 1.08000 1.08318 1.09066 1.10252 1.10693 1.12056 1.13382 1.14055 1.15962 1.18702 1.19345 1.20750 1.23534 1.25727 1.29166 1.33493 1.34132 1.37467 1.42846 1.48508 1.69094 1.76004 22.36148 22.47476 22.48671 22.54033 22.55408 22.59679 22.60429 22.60781 22.64509 22.65314 22.67314 22.67891 22.78085 31.49560 41.49953 41.55854 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 36 37 O O N C C 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 -0.263598 -0.225199 -0.003819 0.056392 0.334422 -0.454768 -0.383779 -0.249178 -0.348374 -0.751004 -0.848306 0.239564 -0.693117 -0.206937 -0.261135 -0.662106 0.212141 0.217066 0.198277 0.197220 0.221269 0.192863 0.194780 0.235016 0.237915 0.247155 0.252702 0.240742 0.270097 0.218193 0.208968 0.209888 0.225521 0.237570 0.220912 0.254639 0.228007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.263598 -0.225199 -0.003819 0.056392 0.334422 -0.025561 0.011718 -0.027908 0.039269 -0.030918 -0.084765 0.239564 -0.056067 -0.206937 0.201956 0.041452 0.00000 -1.10499076e+00 -1.93656137e+00 2.83460488e-01 1.82104846e+02 9.46765908e+00 1.52448621e+02 -3.66184982e+00 -6.28049233e+00 1.25278785e+02 -10.2554 -2.5666 -0.6932 -0.0008 -0.0007 -0.0006 11.8063 31.5340 35.4327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7616 31.3804 35.4227 56.2793 63.7165 70.9009 90.7196 103.3989 121.6913 130.8358 146.4712 158.9867 200.5346 211.7253 219.4551 236.9868 245.9634 257.0951 280.5829 321.3687 339.4967 363.7594 388.5506 407.9445 442.0395 457.8724 475.9527 499.8897 586.3301 646.1843 706.1449 718.8060 729.3111 760.5803 791.6728 816.6181 842.8600 847.3072 896.3838 903.8498 928.7451 975.0124 1007.2470 1018.3780 1046.9058 1066.3581 1076.0652 1085.1679 1095.4559 1096.5184 1097.7862 1113.4235 1151.9024 1157.5466 1171.1977 1198.6003 1209.0904 1249.0261 1276.7377 1277.0026 1288.9109 1315.8862 1353.4586 1354.2432 1359.9231 1389.9847 1393.1733 1394.1959 1409.8477 1450.7915 1457.1562 1463.8151 1466.4472 1467.3936 1470.1830 1474.9632 1477.0264 1478.1745 1484.6255 1485.1334 1486.4794 1621.0175 1670.8227 2194.3983 2949.3796 2958.1731 2968.4074 2972.7828 2978.3229 2985.9028 2994.9675 3003.9008 3011.4015 3032.2457 3032.5453 3054.0701 3068.6868 3072.5950 3090.0268 3096.4482 3098.5091 3107.6555 3116.1303 3122.4778 3130.6029 2.5918 2.9709 3.6820 2.9392 2.2712 3.5933 5.3003 2.1264 2.6939 3.9203 1.3458 3.2793 1.8461 2.2940 1.2515 1.8408 2.3253 2.6735 1.2659 3.0022 2.9143 3.8413 3.0762 4.6832 4.8859 4.1000 3.7948 3.4260 5.5145 4.0515 4.1626 1.2955 2.4238 1.2626 2.1528 1.6515 1.7834 2.0567 1.8205 1.9429 1.2877 2.3810 2.5144 3.1417 1.4550 2.5742 2.3804 2.8555 1.6371 1.8675 2.1564 2.8596 2.4900 1.7801 3.0559 3.7015 1.4484 1.3456 1.1719 1.1287 1.0592 1.3755 1.2790 1.5079 1.5567 1.2163 1.1980 1.2115 1.2251 1.0720 1.0957 1.0454 1.0681 1.0495 1.0529 1.0672 1.0424 1.0645 1.0506 1.0503 1.0814 9.9175 7.3577 12.6586 1.0596 1.0588 1.0595 1.0361 1.0389 1.0976 1.0361 1.1008 1.0354 1.0903 1.0726 1.0959 1.1007 1.0993 1.0975 1.1031 1.0979 1.1008 1.0901 1.1064 1.0998 0.0001 0.0017 0.0027 0.0055 0.0054 0.0106 0.0257 0.0134 0.0235 0.0395 0.0170 0.0488 0.0437 0.0606 0.0355 0.0609 0.0829 0.1041 0.0587 0.1827 0.1979 0.2995 0.2736 0.4592 0.5625 0.5064 0.5065 0.5044 1.1170 0.9967 1.2229 0.3944 0.7596 0.4303 0.7949 0.6489 0.7465 0.8700 0.8618 0.9352 0.6544 1.3336 1.5030 1.9197 0.9396 1.7246 1.6239 1.9812 1.1575 1.3230 1.5312 2.0887 1.9466 1.4053 2.4697 3.1331 1.2475 1.2368 1.1255 1.0845 1.0368 1.4033 1.3804 1.6294 1.6962 1.3845 1.3700 1.3874 1.4347 1.3294 1.3708 1.3197 1.3533 1.3315 1.3408 1.3679 1.3399 1.3703 1.3643 1.3649 1.4079 15.3542 12.1020 35.9142 5.4308 5.4590 5.5004 5.3948 5.4294 5.7658 5.4759 5.8526 5.5320 5.9066 5.8115 6.0226 6.1067 6.1145 6.1740 6.2314 6.2105 6.2635 6.2365 6.3558 6.3506 0.6791 0.7643 0.5012 0.2893 0.1126 1.1554 0.8756 0.0108 1.1936 1.7157 0.1025 3.6650 3.1464 1.0591 0.1880 0.3146 0.7477 1.3985 2.4402 12.4631 1.1029 1.2791 0.7783 2.9496 2.9172 0.8568 4.8376 4.9819 3.3124 9.9340 3.7049 13.2494 4.1913 1.5541 3.0340 4.9688 6.1827 6.1743 7.8184 0.8741 0.2697 0.1425 31.4445 8.9685 10.6046 121.0063 20.6450 152.9084 12.7909 32.9019 5.4892 27.8885 91.7704 3.2198 1.4949 64.4046 0.4750 0.3487 0.5361 4.1099 0.4151 0.0470 0.5596 1.0668 11.2155 12.2412 24.1839 16.4738 35.3070 4.1189 13.0541 15.5208 1.9466 10.5614 10.4916 4.1779 13.3511 13.3521 7.4972 23.1280 15.6543 149.9250 2.2017 6.6906 6.9734 2.9676 78.4360 41.7699 12.7094 4.7354 17.6062 1.1030 11.6132 20.4148 61.9595 6.5417 83.0017 51.7009 31.3068 1.1062 15.4134 24.6284 11.5262 26.6991 10.6977 8 8 7 6 6 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 0.05 0.00 -0.02 0.03 0.04 0.01 -0.07 0.01 0.05 -0.01 -0.03 0.00 0.00 -0.05 -0.01 0.02 -0.13 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