Gaussian 09 GINC-KIMIK2033 CBGUSER 000082136 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.16579999999976 0 1 AuxInfo=1/0/N:18,19,20,21,16,17,10,11,14,15,12,13,24,25,22,23,4,8,5,9,2,6,3,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,22.1,24.1/rA:35OOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s1;s1;;;s12;s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s2s6s12;s3s7s13;s4s8s14;s5s9s15;s16;s17;s18;s19;s20;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21442.inp" -scrdir="/scratch/" chk=000082136.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000082136 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 R35 R36 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 21 10 11 22 32 23 33 24 34 25 35 22 23 24 25 16 18 17 19 14 16 22 15 17 23 20 24 21 25 26 27 20 28 21 29 30 31 1.3611 1.3848 1.3603 0.981 1.3602 0.981 1.3602 0.9809 1.3603 0.981 1.2337 1.2338 1.2338 1.2338 1.3949 1.3949 1.3832 1.3831 1.3948 1.3948 1.4572 1.3949 1.3949 1.4571 1.3949 1.4571 1.395 1.457 1.0875 1.0867 1.3949 1.0866 1.3948 1.0858 1.087 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 22 23 24 25 1 1 16 1 1 17 14 14 16 15 15 17 12 12 20 13 13 21 10 10 12 11 11 13 10 10 20 11 11 21 14 14 18 15 15 19 2 2 6 3 3 7 4 4 8 5 5 9 1 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 32 33 34 35 16 18 18 17 19 19 16 22 22 17 23 23 20 24 24 21 25 25 12 26 26 13 27 27 20 28 28 21 29 29 18 30 30 19 31 31 6 12 12 7 13 13 8 14 14 9 15 15 117.696 111.8586 111.8664 111.85 111.8474 120.0221 119.982 119.996 119.16 119.1382 121.7019 119.9977 121.269 118.7333 120.0037 121.2641 118.7322 120.0031 121.3253 118.6716 119.9903 121.3295 118.6801 120.007 119.7637 120.1849 119.1494 120.4315 120.3732 119.9989 120.3259 119.6753 119.1488 120.9202 119.931 119.9974 120.6999 119.3027 120.0059 120.6962 119.2978 122.3166 112.3653 125.3181 122.3105 112.3691 125.3203 122.301 112.3737 125.3253 122.3041 112.3712 125.3247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 32 32 33 33 34 34 35 35 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 16 16 22 22 14 14 22 22 14 14 16 16 17 17 23 23 15 15 23 23 15 15 17 17 12 12 24 24 12 12 20 20 13 13 25 25 13 13 21 21 10 10 28 28 11 11 29 29 1 1 1 1 2 2 3 3 4 4 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 10 10 11 11 22 22 23 23 24 24 25 25 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 14 14 14 14 16 16 16 16 22 22 22 22 15 15 15 15 17 17 17 17 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 20 20 20 20 21 21 21 21 16 18 17 19 6 12 7 13 8 14 9 15 12 26 12 26 20 28 20 28 13 27 13 27 21 29 21 29 20 24 20 24 10 26 10 26 2 6 2 6 21 25 21 25 11 27 11 27 3 7 3 7 18 30 18 30 4 8 4 8 19 31 19 31 5 9 5 9 14 30 14 30 15 31 15 31 45.0063 -135.0014 45.0065 -134.9898 -0.038 -179.9762 -0.0397 -179.98 -0.0499 -179.9972 -0.0589 179.9984 -179.9926 2.4272 0.0152 -177.5651 -179.9972 0.0307 -0.005 -179.977 -179.9875 2.4663 0.0087 -177.5375 -179.9985 0.0254 0.0053 -179.9708 -0.005 179.9534 179.993 -0.0486 -0.0102 177.5598 179.9918 -2.4382 149.9387 -29.9972 -30.0633 150.0007 -0.0016 179.9575 179.9933 -0.0477 -0.0105 177.5372 179.9945 -2.4578 149.9433 -29.9949 -30.0618 150.0 0.0152 179.9913 -179.9444 0.0318 -90.0143 90.0403 89.9447 -90.0007 0.0157 179.9868 -179.9444 0.0267 -90.0161 90.0432 89.9434 -89.9972 -0.0102 -179.9867 179.9621 -0.0144 -0.0175 -179.989 179.9589 -0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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= 14535 NPrTT= 76800 LenC2= 11943 LenP2D= 37841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.01D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00804 0.01333 0.01385 0.01576 0.01905 0.01935 0.01943 0.01988 0.02021 0.02062 0.02105 0.02156 0.02157 0.02160 0.02163 0.02166 0.02175 0.02206 0.02211 0.02217 0.02217 0.02231 0.02239 0.02256 0.02423 0.02472 0.03190 0.04383 0.05507 0.05823 0.05935 0.14975 0.15473 0.15977 0.15991 0.15998 0.16000 0.16001 0.16002 0.16035 0.16073 0.18238 0.22410 0.22490 0.22883 0.23500 0.24276 0.24543 0.24619 0.24760 0.24879 0.24912 0.24942 0.24951 0.24987 0.25005 0.25022 0.25106 0.25495 0.29507 0.31396 0.32350 0.35132 0.35143 0.35164 0.35216 0.35286 0.35320 0.37018 0.37363 0.37639 0.38499 0.42155 0.42429 0.42774 0.43983 0.44409 0.45932 0.46461 0.46493 0.46896 0.47150 0.47498 0.48396 0.48836 0.50303 0.51195 0.51199 0.51207 0.51394 0.52907 0.53062 0.53118 0.53325 0.88156 0.89347 0.89517 0.89619 RFO step: Lambda=-6.15655453D-07. 1 2 3 0.00128875 0.00000142 0.00000000 0.00000086 0.00000035 0.00000035 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 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 2.66894 2.66929 2.65025 1.88034 2.65021 1.88033 2.63836 1.88012 2.63830 1.88012 2.36201 2.36200 2.36686 2.36685 2.66782 2.66692 2.66777 2.66685 2.69426 2.67218 2.83007 2.69421 2.67219 2.83003 2.67715 2.82612 2.67714 2.82620 2.06503 2.06503 2.65811 2.06603 2.65818 2.06602 2.06755 2.06755 2.12821 1.90205 1.90209 1.90921 1.90923 2.14628 2.02127 2.11145 2.14606 2.02132 2.11161 2.09389 2.11886 2.06317 2.09390 2.11873 2.06331 2.07858 2.17178 2.03203 2.07866 2.17167 2.03206 2.08823 2.11638 2.07805 2.08813 2.11640 2.07815 2.07830 2.08231 2.12255 2.07823 2.08235 2.12259 2.11397 2.06862 2.10047 2.11392 2.06862 2.10051 2.13206 1.94656 2.20319 2.13208 1.94646 2.20303 2.14011 1.95805 2.18117 2.14023 1.95806 2.18120 0.59855 -2.64045 0.60066 -2.63852 0.00263 3.09113 0.00469 3.08883 -0.14641 3.08514 -0.14537 3.08434 3.06791 -0.03864 0.02861 -3.07794 -3.08797 0.06025 -0.04168 3.10654 3.06774 -0.03907 0.02864 -3.07817 -3.08771 0.06046 -0.04162 3.10655 -0.06092 3.03630 2.94906 -0.23690 0.02332 3.13064 -2.99082 0.11650 2.71052 -0.48681 -0.56044 2.52541 -0.06057 3.03666 2.94964 -0.23631 0.02308 3.13065 -2.99127 0.11631 2.71354 -0.48834 -0.55720 2.52410 0.04809 -3.11071 -3.05263 0.07175 -0.70166 2.53241 2.39664 -0.65248 0.04784 -3.11078 -3.05290 0.07166 -0.70048 2.53169 2.39784 -0.65318 0.00276 -3.12131 3.13756 0.01349 0.00281 -3.12144 3.13767 0.01342 0.00011 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00009 0.00004 -0.00003 -0.00002 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00008 -0.00001 0.00010 -0.00008 -0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00008 -0.00010 -0.00004 0.00004 0.00006 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 -0.00008 0.00011 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 0.00008 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00006 0.00003 -0.00007 0.00003 0.00004 0.00003 0.00006 0.00005 0.00012 -0.00001 0.00009 -0.00004 0.00007 -0.00005 0.00002 0.00008 -0.00003 0.00006 -0.00001 0.00002 -0.00001 0.00006 0.00003 0.00001 0.00006 0.00001 0.00007 0.00000 0.00000 0.00000 0.00017 0.00005 0.00007 -0.00002 0.00001 -0.00003 0.00015 -0.00010 -0.00009 0.00011 -0.00002 0.00001 -0.00013 0.00014 -0.00003 -0.00005 0.00009 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-0.00004 0.00018 -0.00008 0.00020 -0.00008 -0.00007 -0.00005 -0.00014 -0.00013 -0.00028 0.00008 -0.00021 0.00016 -0.00029 0.00026 -0.00003 -0.00024 0.00021 -0.00004 0.00005 -0.00006 0.00005 -0.00014 -0.00006 -0.00004 -0.00014 -0.00001 -0.00018 0.00001 0.00000 0.00001 -0.00012 -0.00005 -0.00011 0.00017 0.00014 0.00024 -0.00047 0.00019 0.00040 -0.00039 -0.00003 0.00002 0.00024 -0.00024 0.00004 0.00023 -0.00026 0.00012 -0.00047 0.00038 0.00004 -0.00046 0.00045 -0.00020 0.00031 -0.00012 -0.00006 0.00027 -0.00021 -0.00004 -0.00010 0.00014 0.00008 -0.00015 0.00007 -0.00012 0.00007 0.00004 -0.00009 0.00010 -0.00002 0.00006 -0.00018 0.00003 0.00006 -0.00005 0.00009 0.00012 -0.00045 0.00047 0.00001 -0.00056 0.00041 -0.00075 -0.00119 -0.00130 -0.00157 0.00145 -0.00042 -0.00034 0.00150 0.00019 -0.00138 -0.00154 0.00013 0.00010 0.00026 0.00060 0.00075 0.00044 0.00013 0.00001 -0.00030 0.00027 0.00046 0.00058 0.00077 0.00024 0.00000 0.00000 -0.00024 -0.00035 0.00048 -0.00018 0.00065 -0.00042 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2.82611 2.06500 2.06500 2.65804 2.06603 2.65807 2.06603 2.06756 2.06756 2.12826 1.90204 1.90205 1.90936 1.90938 2.14650 2.02094 2.11155 2.14637 2.02104 2.11156 2.09392 2.11897 2.06307 2.09391 2.11890 2.06314 2.07866 2.17141 2.03235 2.07868 2.17137 2.03236 2.08811 2.11659 2.07797 2.08810 2.11658 2.07798 2.07829 2.08224 2.12263 2.07829 2.08226 2.12262 2.11390 2.06866 2.10050 2.11388 2.06868 2.10050 2.13208 1.94637 2.20315 2.13211 1.94644 2.20313 2.14024 1.95775 2.18159 2.14023 1.95769 2.18153 0.59843 -2.64080 0.60021 -2.63914 0.00482 3.08939 0.00413 3.09014 -0.14516 3.08341 -0.14591 3.08416 3.06813 -0.03841 0.02909 -3.07745 -3.08787 0.06020 -0.04179 3.10627 3.06798 -0.03862 0.02907 -3.07753 -3.08771 0.06037 -0.04177 3.10632 -0.06091 3.03671 2.94944 -0.23613 0.02289 3.13020 -2.99162 0.11570 2.71300 -0.48844 -0.55759 2.52416 -0.06079 3.03687 2.94954 -0.23599 0.02284 3.13021 -2.99165 0.11573 2.71252 -0.48741 -0.55809 2.52516 0.04845 -3.11040 -3.05262 0.07171 -0.70061 2.53041 2.39806 -0.65410 0.04835 -3.11042 -3.05277 0.07165 -0.70158 2.53097 2.39714 -0.65349 0.00245 -3.12157 3.13741 0.01340 0.00249 -3.12162 3.13743 0.01332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000035 0.005571 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.219961e-06 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 2 3 3 4 4 5 5 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 21 10 11 22 32 23 33 24 34 25 35 22 23 24 25 16 18 17 19 14 16 22 15 17 23 20 24 21 25 26 27 20 28 21 29 30 31 1.4123 1.4125 1.4025 0.995 1.4024 0.995 1.3962 0.9949 1.3961 0.9949 1.2499 1.2499 1.2525 1.2525 1.4118 1.4113 1.4117 1.4112 1.4257 1.4141 1.4976 1.4257 1.4141 1.4976 1.4167 1.4955 1.4167 1.4956 1.0928 1.0928 1.4066 1.0933 1.4066 1.0933 1.0941 1.0941 -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 = -0.0001|-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 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 10 22 23 24 25 1 1 16 1 1 17 14 14 16 15 15 17 12 12 20 13 13 21 10 10 12 11 11 13 10 10 20 11 11 21 14 14 18 15 15 19 2 2 6 3 3 7 4 4 8 5 5 9 1 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 32 33 34 35 16 18 18 17 19 19 16 22 22 17 23 23 20 24 24 21 25 25 12 26 26 13 27 27 20 28 28 21 29 29 18 30 30 19 31 31 6 12 12 7 13 13 8 14 14 9 15 15 121.9377 108.9793 108.9815 109.3895 109.391 122.973 115.8101 120.9774 122.9601 115.813 120.9865 119.9711 121.4015 118.2108 119.9716 121.3942 118.219 119.0939 124.4337 116.427 119.0983 124.4278 116.4285 119.647 121.2597 119.0635 119.6409 121.2606 119.0691 119.0778 119.3077 121.6134 119.0735 119.3098 121.6155 121.1216 118.5231 120.3479 121.1189 118.5233 120.3505 122.1579 111.5296 126.2336 122.1594 111.5237 126.2246 122.6194 112.1881 124.9717 122.6261 112.1884 124.9737 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 32 32 33 33 34 34 35 35 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 16 16 22 22 14 14 22 22 14 14 16 16 17 17 23 23 15 15 23 23 15 15 17 17 12 12 24 24 12 12 20 20 13 13 25 25 13 13 21 21 10 10 28 28 11 11 29 1 1 1 1 2 2 3 3 4 4 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 10 10 11 11 22 22 23 23 24 24 25 25 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 14 14 14 14 16 16 16 16 22 22 22 22 15 15 15 15 17 17 17 17 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 20 20 20 20 21 21 21 16 18 17 19 6 12 7 13 8 14 9 15 12 26 12 26 20 28 20 28 13 27 13 27 21 29 21 29 20 24 20 24 10 26 10 26 2 6 2 6 21 25 21 25 11 27 11 27 3 7 3 7 18 30 18 30 4 8 4 8 19 31 19 31 5 9 5 9 14 30 14 30 15 31 15 34.2943 -151.2865 34.4154 -151.176 0.1509 177.1084 0.2687 176.9772 -8.3887 176.7655 -8.3293 176.7195 175.7782 -2.2138 1.639 -176.353 -176.9278 3.452 -2.3883 177.9916 175.7686 -2.2384 1.641 -176.366 -176.9126 3.4642 -2.3846 177.9921 -3.4905 173.9671 168.9687 -13.5736 1.336 179.3722 -171.3614 6.6748 155.3011 -27.8923 -32.1111 144.6955 -3.4706 173.988 169.002 -13.5393 1.3222 179.3731 -171.387 6.6638 155.4744 -27.98 -31.9252 144.6204 2.7556 -178.2305 -174.903 4.1109 -40.2021 145.0962 137.3172 -37.3845 2.7411 -178.2348 -174.9182 4.1059 -40.1343 145.0553 137.386 -37.4244 0.1582 -178.8379 179.7692 0.7731 0.1609 -178.8455 179.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 336.16579999999976 AuxInfo=1/0/N:18,19,20,21,16,17,10,11,14,15,12,13,24,25,22,23,4,8,5,9,2,6,3,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,22.1,24.1/rA:35OOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s1;s1;;;s12;s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s2s6s12;s3s7s13;s4s8s14;s5s9s15;s16;s17;s18;s19;s20;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927570 0.000000 4.927504 4.950579 0.000000 6.252503 4.458044 6.354634 0.000000 6.252489 6.354572 4.458084 9.771717 0.000000 5.931586 2.272996 6.693643 3.369132 8.605710 0.000000 5.931574 6.693575 2.272949 8.605737 3.369175 8.674633 0.000000 6.401119 4.824368 7.899113 2.272877 10.672848 2.982844 10.041748 0.000000 6.401118 7.899166 4.824408 10.672935 2.273021 10.041823 2.982924 11.670890 0.000000 1.361120 4.092001 4.849842 4.926972 6.828474 4.765680 6.321711 5.061441 7.254326 0.000000 1.384815 4.852006 4.080016 6.840607 4.904073 6.330990 4.746359 7.270622 5.038211 2.349998 0.000000 3.658771 2.341402 5.191206 3.208193 7.441809 2.392474 7.118502 3.289266 8.450445 2.416012 4.201988 0.000000 3.658688 5.191132 2.341362 7.441778 3.208249 7.118447 2.392545 8.450325 3.289375 4.189255 2.395500 5.309991 0.000000 4.150850 3.589270 5.791904 2.341416 8.582368 2.955216 7.832250 2.392558 9.385563 2.789731 4.948911 1.394781 6.137268 0.000000 4.150928 5.791938 3.589284 8.582459 2.341342 7.832306 2.955224 9.385587 2.392525 4.933054 2.766113 6.137404 1.394873 7.104944 0.000000 2.387075 2.722656 4.683689 4.437171 6.470485 3.565465 6.323319 4.556891 7.326639 1.394861 2.858732 1.394811 4.258956 2.415829 4.959433 0.000000 2.386963 4.683687 2.722658 6.470448 4.437290 6.323290 3.565566 7.326522 4.557026 2.845457 1.383202 4.258971 1.394857 4.959283 2.416022 3.144901 0.000000 2.386604 4.913855 5.488166 4.411905 8.056463 5.071625 7.115966 4.530219 8.325022 1.394875 3.515419 2.789766 5.198193 2.416027 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6.417508 2.456761 4.201553 0.000000 2.392238 6.148487 5.042067 8.420781 4.739602 7.599303 5.131341 8.764963 4.341809 3.662571 1.411234 5.613522 2.837902 6.416957 2.458743 4.200649 2.456815 4.784278 0.000000 3.686790 4.837281 6.707910 3.568183 9.347834 4.390561 8.438752 2.946442 9.925979 2.428944 4.861100 2.450305 6.589185 1.416689 7.521966 2.822031 5.190803 1.406612 6.052020 0.000000 3.686947 6.707868 4.837358 9.347456 3.568571 8.437228 4.390499 9.925488 2.946725 4.860809 2.428886 6.588258 2.450328 7.521539 1.416679 5.189886 2.822096 6.052264 1.406646 7.275149 0.000000 4.972262 1.402452 5.785083 2.946858 8.163387 1.249922 7.893427 4.163150 9.491178 3.795121 5.377672 1.497608 6.215130 2.549623 7.171826 2.498904 5.224384 4.324835 6.483219 3.827951 7.287244 0.000000 4.972365 5.784064 1.402429 8.164463 2.945202 7.893279 1.249917 9.492510 4.162583 5.378312 3.795138 6.215664 1.497586 7.173088 2.549489 5.224454 2.499001 6.484737 4.324896 7.288933 3.827925 6.669757 0.000000 5.722410 4.340169 7.413123 1.396159 10.413212 3.019794 9.516087 1.252490 11.437125 4.314508 6.646600 2.584694 7.917765 1.495518 9.000416 3.859331 6.651465 3.787912 7.904939 2.475773 8.982177 3.066410 8.339403 0.000000 5.722519 7.412603 4.341092 10.413286 1.396130 9.514686 3.019699 11.437097 1.252485 6.646565 4.314430 7.917185 2.584636 9.000418 1.495558 6.650808 3.859333 7.905531 3.787980 8.982643 2.475820 8.338039 3.066035 10.351839 0.000000 2.759182 2.418465 4.267344 4.990362 5.971874 3.843644 5.923414 5.808705 6.969383 2.188210 2.795576 2.166788 3.833661 3.443471 4.618800 1.092767 2.810014 3.451184 3.828732 3.914223 4.613996 2.680960 4.681344 4.744841 5.887447 0.000000 2.759041 4.267450 2.416880 5.972703 4.990043 5.924203 3.843466 6.970539 5.808590 2.796276 2.188198 3.834639 2.166858 4.620110 3.443496 2.810558 1.092768 3.829957 3.451217 4.615418 3.914294 4.682135 2.681219 5.888711 4.744866 2.683672 0.000000 2.581890 6.103420 6.717875 5.675492 8.818530 6.201567 7.925364 5.035811 8.894257 2.167376 3.904820 3.930845 5.970375 3.456962 6.658137 3.438850 4.597762 1.093295 4.860318 2.187711 6.167146 5.415686 6.896194 4.661851 8.150336 4.344733 4.347401 0.000000 2.582050 6.718439 6.102931 8.817650 5.676069 7.923899 6.201427 8.893179 5.036176 3.904132 2.167359 5.969145 3.930862 6.657162 3.456963 4.596695 3.438882 4.859883 1.093288 6.166409 2.187758 6.894379 5.415750 8.149298 4.661954 4.346210 4.344731 4.797439 0.000000 4.565194 5.804760 7.620909 3.833722 10.367303 5.084858 9.327119 2.653715 10.872413 3.426205 5.800948 3.435094 7.554824 2.164339 8.490323 3.916043 6.153991 2.175029 6.956506 1.094103 8.211181 4.702608 8.215458 2.633263 9.961463 5.008137 5.552373 2.532561 6.999812 0.000000 4.565397 7.620859 5.805012 10.366747 3.834293 9.325238 5.084805 10.871654 2.654183 5.800560 3.426172 7.553671 3.435099 8.489660 2.164331 6.152952 3.916105 6.956608 2.175086 8.210978 1.094100 8.213436 4.702524 9.960737 2.633308 5.550881 5.008205 7.000453 2.532667 9.128202 0.000000 6.035673 0.995031 5.507089 4.398488 7.479167 2.394213 7.561858 5.999217 9.156672 5.141334 6.006638 3.259308 6.188806 4.467300 7.069041 3.730421 5.590640 5.985334 6.946993 5.695846 7.417823 1.965873 6.428381 4.894877 7.959258 3.309371 5.169855 7.054709 7.508949 6.618295 8.278801 0.000000 6.034069 5.507208 0.995029 7.479713 4.399855 7.563173 2.394252 9.156949 5.999851 6.005816 5.140252 6.189346 3.259179 7.069373 4.467750 5.590498 3.729317 6.946291 5.984828 7.417643 5.695953 6.429854 1.965877 7.959822 4.896090 5.169903 3.307631 7.507915 7.054099 8.278575 6.618637 6.038024 0.000000 7.369193 4.777208 7.951713 0.994915 11.235151 3.360955 10.207645 2.408845 12.545129 5.967577 8.097535 3.901422 8.947658 3.262387 10.145219 5.264518 7.832022 5.601997 9.407670 4.343399 10.340081 3.738409 9.091075 1.965049 11.383327 5.949555 6.948313 6.489777 9.784496 4.424838 11.356489 5.042095 8.304131 0.000000 7.369493 7.951255 4.778038 11.235144 0.994917 10.206511 3.359176 12.545058 2.408894 8.097622 5.967638 8.947246 3.900883 10.145210 3.262402 7.831640 5.264265 9.408185 5.602472 10.340451 4.343854 9.090031 3.736630 11.383248 1.965043 6.947551 5.949120 9.785361 6.490470 11.357037 4.425561 8.303594 5.043362 12.157983 0.000000 0.4543526 0.0991252 0.0913251 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= 258 258 258 258 258 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 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= 14535 NPrTT= 76800 LenC2= 11691 LenP2D= 36887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.02D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 256 256 256 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1290.63173218904 -1290.27190569390 0.359826495132 -1290.85999734108 -0.588091647181 -1291.00237907247 -0.142381731385 -1291.16734135189 -0.164962279424 -1291.17580381558 -0.008462463689 -1291.17621829991 -0.000414484326 -1291.17646114573 -0.000242845824 -1291.17648198164 -0.000020835904 -1291.17613370479 0.000348276842 -1291.17613306157 0.000000643221 -1291.17613437212 -0.000001310549 -1291.17613463282 -0.000000260701 -1291.17613473325 -0.000000100422 -1291.17613474053 -0.000000007283 -1291.17613474078 -0.000000000249 -1291.17613474087 -0.000000000090 -1291.17613474087 -0.000000000005 -1291.17613474 18 1.287336445385e+03 -7.258783968349e+03 2.563914937166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.12337796e-02 4.67756385e-01 -3.68729190e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011856796 -0.037086732 -0.000905225 0.030322778 0.003320409 -0.002141093 -0.030207801 0.003047482 0.002023061 0.016903838 0.015637922 0.020780036 -0.016893537 0.015469191 -0.020640968 -0.028503138 0.013204495 -0.008535783 0.028392015 0.013043445 0.008417556 -0.023893734 -0.009548399 -0.008013240 0.023608310 -0.009598316 0.007980804 -0.020053366 0.015036722 0.002554939 -0.004658563 0.000278814 -0.000173943 0.012786973 -0.004469681 -0.000639007 -0.012119724 -0.003144598 0.001425318 0.001392294 -0.005586348 0.005654548 -0.001904370 -0.005842322 -0.005596664 0.005293638 -0.000925937 -0.007549263 -0.001114143 0.005558677 0.010936980 -0.000628422 -0.012698144 0.009079553 0.007853755 -0.012572170 -0.013560150 -0.001215538 -0.005748859 0.003039173 0.002823588 -0.006001728 -0.004443065 -0.003591432 -0.001559837 0.001260070 0.003780873 -0.001098374 -0.000992970 -0.013666868 0.003056722 -0.009688941 0.014127739 0.003359766 0.009577218 0.002728549 0.003833517 -0.001237184 -0.003044687 0.003672260 0.001201050 0.003269464 -0.004334690 0.002121941 -0.003511842 -0.004368379 -0.002053655 -0.003682869 -0.000038559 0.003148447 0.003709614 0.000135091 -0.003016948 -0.003785774 0.007662273 -0.007055678 0.003730190 0.007687199 0.007047254 -0.011262035 0.005330062 -0.000772940 0.011157430 0.005289026 0.000768768 0.037086732 0.010826505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.21403243529 -1291.21414060784 -0.000108172546 -1291.21413868253 0.000001925309 -1291.21414144572 -0.000002763186 -1291.21414152526 -0.000000079540 -1291.21414162917 -0.000000103917 -1291.21414163322 -0.000000004044 -1291.21414163364 -0.000000000422 -1291.21414163365 -0.000000000014 -1291.21414163365 0.000000000005 -1291.21414163 10 1.285549457526e+03 -7.134907494009e+03 2.503047346847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85941 0.93990 0.90668 0.96685 1.18593 1.29964 0.16792 0.37049 0.46301 1.13236 0.85938 0.95302 0.89588 1.16251 1.08385 1.19856 0.39521 0.31647 0.43140 1.13236 0.85938 0.95300 0.89589 1.16223 1.08461 1.19814 0.39501 0.31717 0.43099 1.13237 0.85938 0.95421 0.89112 1.13970 1.05057 1.25551 0.36127 0.27195 0.49832 1.13237 0.85938 0.95421 0.89113 1.13975 1.05042 1.25562 0.36133 0.27183 0.49837 1.13255 0.85912 0.97809 0.86282 1.08832 1.20609 1.07556 0.25968 0.40750 0.35163 1.13255 0.85912 0.97809 0.86283 1.08854 1.20567 1.07576 0.25968 0.40736 0.35177 1.13255 0.85914 0.97699 0.86274 1.11057 1.22490 1.03521 0.26052 0.39821 0.37208 1.13255 0.85914 0.97700 0.86274 1.11049 1.22501 1.03517 0.26044 0.39827 0.37206 1.17446 0.81398 0.77604 0.30988 0.78286 0.89151 0.85741 -0.03905 0.00658 0.06138 1.17446 0.81398 0.77603 0.31001 0.78284 0.89151 0.85738 -0.03891 0.00640 0.06129 1.17434 0.81383 0.75362 0.47896 0.91038 0.85973 0.83543 -0.14394 0.01460 0.08381 1.17434 0.81383 0.75361 0.47899 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0.09074 0.18640 0.50696 0.18504 0.50694 0.18490 0.50940 0.21834 0.50940 0.21832 0.51010 0.21325 0.51010 0.21325 0.47127 0.13991 0.47126 0.13991 0.47140 0.14076 0.47139 0.14076 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.292083 -0.428650 -0.428779 -0.414382 -0.414397 -0.221369 -0.221391 -0.232920 -0.232879 0.364960 0.365011 0.219239 0.218904 0.204162 0.204289 -0.447494 -0.447490 -0.385100 -0.385114 -0.348974 -0.348917 0.105267 0.105497 0.097612 0.097662 0.308000 0.308158 0.272253 0.272273 0.276656 0.276649 0.388827 0.388830 0.387835 0.387855 0.00000 1.13223623e-03 6.20242151e-01 6.54216242e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0029 1.5765 0.0017 1.5765 -181.2656 -122.6340 -136.1247 -0.0127 -14.4850 0.0021 -34.5908 24.0408 10.5500 -0.0127 -14.4850 0.0021 0.1616 38.2870 0.0995 0.0519 110.3824 0.0856 0.1041 12.4658 0.0015 -5.9444 -13016.6596 -1681.2108 -903.3545 -1.5492 -294.5956 -0.9424 0.1090 127.5239 0.3182 -1937.3533 -2085.0327 -368.1775 -0.0774 -10.5584 -0.1670 0 -1291.2141416 6.821E-9 6.043E-5 -25.7174344,17.8737361,7.8436983,-0.0094717,-10.7692238,0.0015703 C01 [X(C16H10O9)] 0.0011322 0.6202422 0.0006542 @ 0.000069335 -0.000075011 -0.000018118 0.000022739 -0.000085288 -0.000068704 0.000011002 0.000033096 -0.000035956 0.000000167 0.000067146 -0.000075204 0.000008803 0.000040055 -0.000020611 0.000029556 -0.000084192 -0.000088999 0.000014632 0.000043687 -0.000024947 0.000018390 0.000042015 -0.000088376 -0.000033476 0.000030023 0.000010774 -0.000066027 0.000111021 -0.000020458 -0.000020750 0.000062540 0.000055073 -0.000050708 -0.000054671 -0.000068162 0.000073145 0.000032040 -0.000067395 0.000050034 0.000032712 -0.000102999 -0.000036184 0.000021992 0.000002452 0.000035011 -0.000044099 0.000005763 -0.000027910 -0.000030899 -0.000030267 -0.000011340 -0.000018605 0.000000933 0.000039701 -0.000012776 -0.000007389 0.000015574 0.000000563 0.000008833 -0.000021817 -0.000017530 0.000013571 -0.000096153 0.000218112 0.000294479 -0.000035311 -0.000092408 0.000144608 -0.000023742 -0.000122534 0.000208647 0.000029375 -0.000081054 -0.000015431 -0.000023049 0.000000319 -0.000014450 0.000034417 -0.000001124 0.000013960 0.000002478 0.000000321 -0.000005076 -0.000003216 -0.000001551 0.000002037 -0.000006920 0.000000782 -0.000005856 0.000005075 -0.000002997 0.000003660 0.000001268 -0.000005456 -0.000007605 0.000000312 -0.000002701 -0.000003329 0.000007706 -0.000002505 -0.000004925 -0.000012116 -0.000001024 0.000009471 336.16579999999976 AuxInfo=1/0/N:18,19,20,21,16,17,10,11,14,15,12,13,24,25,22,23,4,8,5,9,2,6,3,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,22.1,24.1/rA:35OOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s1;s1;;;s12;s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s2s6s12;s3s7s13;s4s8s14;s5s9s15;s16;s17;s18;s19;s20;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000082136 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H10O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.16579999999976 0 1 AuxInfo=1/0/N:18,19,20,21,16,17,10,11,14,15,12,13,24,25,22,23,4,8,5,9,2,6,3,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,22.1,24.1/rA:35OOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s1;s1;;;s12;s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s2s6s12;s3s7s13;s4s8s14;s5s9s15;s16;s17;s18;s19;s20;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22864.inp" -scrdir="/scratch/" chk=000082136-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000082136 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000282 0.000061 0.037775 0.009799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.0964867627 270 640 270 89 89 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 0 336.16579999999976 AuxInfo=1/0/N:18,19,20,21,16,17,10,11,14,15,12,13,24,25,22,23,4,8,5,9,2,6,3,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,22.1,24.1/rA:35OOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s1;s1;;;s12;s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s2s6s12;s3s7s13;s4s8s14;s5s9s15;s16;s17;s18;s19;s20;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.097625 0.000000 5.096354 4.889886 0.000000 6.406174 3.991575 7.068042 0.000000 6.406480 7.067571 3.992538 10.301112 0.000000 6.033496 2.322760 6.969653 2.843921 9.299746 0.000000 6.033162 6.968775 2.322752 9.300893 2.842451 9.108179 0.000000 6.492466 5.501281 8.606590 2.324492 11.566673 3.893553 10.663634 0.000000 6.492611 8.606289 5.501733 11.566741 2.324535 10.662303 3.892996 12.484842 0.000000 1.412344 4.177140 5.122391 5.012684 7.106369 4.810185 6.542754 5.126899 7.557631 0.000000 1.412525 5.122990 4.176234 7.106278 5.012755 6.542421 4.809870 7.557649 5.126863 2.469941 0.000000 3.756620 2.398178 5.460059 2.955488 7.972449 2.453163 7.451685 3.678819 9.010308 2.442854 4.405353 0.000000 3.756632 5.459635 2.398058 7.972877 2.954999 7.451171 2.453041 9.010851 3.678650 4.405602 2.442766 5.617975 0.000000 4.234069 3.695724 6.401640 2.400599 9.160514 3.033917 8.372977 2.439784 10.048373 2.824788 5.175115 1.425740 6.599055 0.000000 4.234106 6.401279 3.696085 9.160523 2.400613 8.371774 3.033866 10.048343 2.439838 5.175038 2.824649 6.598495 1.425713 7.612728 0.000000 2.481545 2.772565 4.729070 4.292348 6.842380 3.613575 6.463400 4.871964 7.695703 1.411751 3.011051 1.414054 4.410330 2.458983 5.284789 0.000000 2.481530 4.729220 2.771573 6.842787 4.292171 6.463447 3.613324 7.696306 4.871882 3.011421 1.411726 4.410613 1.414064 5.285473 2.458974 3.160847 0.000000 2.392082 5.042480 6.148119 4.739188 8.421310 5.131476 7.600529 4.341560 8.765580 1.411274 3.662997 2.837878 5.614447 2.458756 6.417509 2.456761 4.201553 0.000000 2.392238 6.148487 5.042067 8.420782 4.739602 7.599303 5.131340 8.764963 4.341809 3.662571 1.411233 5.613522 2.837902 6.416957 2.458743 4.200650 2.456815 4.784279 0.000000 3.686789 4.837281 6.707910 3.568183 9.347834 4.390561 8.438753 2.946442 9.925979 2.428944 4.861100 2.450305 6.589185 1.416689 7.521967 2.822031 5.190803 1.406612 6.052020 0.000000 3.686947 6.707869 4.837359 9.347456 3.568572 8.437228 4.390499 9.925488 2.946725 4.860809 2.428886 6.588257 2.450328 7.521539 1.416679 5.189886 2.822097 6.052264 1.406645 7.275149 0.000000 4.972262 1.402451 5.785083 2.946858 8.163387 1.249922 7.893427 4.163150 9.491178 3.795121 5.377672 1.497608 6.215130 2.549623 7.171827 2.498904 5.224384 4.324835 6.483218 3.827951 7.287244 0.000000 4.972366 5.784065 1.402429 8.164464 2.945202 7.893279 1.249916 9.492511 4.162584 5.378313 3.795139 6.215664 1.497586 7.173088 2.549490 5.224455 2.499001 6.484738 4.324896 7.288934 3.827926 6.669758 0.000000 5.722410 4.340169 7.413123 1.396159 10.413213 3.019794 9.516087 1.252490 11.437125 4.314508 6.646601 2.584695 7.917765 1.495518 9.000417 3.859331 6.651465 3.787913 7.904940 2.475773 8.982178 3.066410 8.339404 0.000000 5.722519 7.412604 4.341092 10.413286 1.396130 9.514687 3.019700 11.437097 1.252484 6.646565 4.314430 7.917185 2.584637 9.000418 1.495558 6.650809 3.859334 7.905532 3.787980 8.982643 2.475820 8.338039 3.066035 10.351840 0.000000 2.759182 2.418465 4.267345 4.990362 5.971874 3.843644 5.923414 5.808705 6.969383 2.188210 2.795576 2.166788 3.833660 3.443471 4.618801 1.092768 2.810014 3.451184 3.828731 3.914223 4.613996 2.680960 4.681344 4.744841 5.887448 0.000000 2.759041 4.267451 2.416880 5.972704 4.990043 5.924203 3.843466 6.970539 5.808590 2.796277 2.188198 3.834639 2.166857 4.620110 3.443496 2.810559 1.092768 3.829957 3.451217 4.615418 3.914294 4.682135 2.681220 5.888712 4.744866 2.683673 0.000000 2.581889 6.103419 6.717875 5.675492 8.818530 6.201567 7.925364 5.035810 8.894258 2.167376 3.904820 3.930845 5.970375 3.456962 6.658138 3.438850 4.597762 1.093294 4.860318 2.187711 6.167145 5.415686 6.896194 4.661851 8.150337 4.344733 4.347401 0.000000 2.582050 6.718439 6.102932 8.817650 5.676069 7.923899 6.201427 8.893179 5.036177 3.904132 2.167358 5.969144 3.930862 6.657162 3.456963 4.596695 3.438882 4.859883 1.093289 6.166409 2.187758 6.894378 5.415751 8.149298 4.661954 4.346209 4.344730 4.797439 0.000000 4.565194 5.804760 7.620910 3.833722 10.367303 5.084858 9.327119 2.653715 10.872414 3.426205 5.800948 3.435094 7.554824 2.164339 8.490324 3.916043 6.153991 2.175029 6.956506 1.094103 8.211181 4.702608 8.215458 2.633263 9.961464 5.008137 5.552373 2.532561 6.999811 0.000000 4.565397 7.620859 5.805013 10.366747 3.834294 9.325238 5.084804 10.871654 2.654183 5.800560 3.426172 7.553671 3.435099 8.489660 2.164330 6.152952 3.916105 6.956608 2.175086 8.210977 1.094100 8.213436 4.702525 9.960737 2.633308 5.550881 5.008205 7.000453 2.532667 9.128202 0.000000 6.035673 0.995030 5.507088 4.398488 7.479166 2.394213 7.561857 5.999217 9.156671 5.141334 6.006638 3.259307 6.188805 4.467299 7.069041 3.730420 5.590639 5.985334 6.946993 5.695846 7.417823 1.965873 6.428381 4.894877 7.959258 3.309371 5.169855 7.054708 7.508949 6.618295 8.278801 0.000000 6.034069 5.507209 0.995029 7.479713 4.399855 7.563173 2.394253 9.156949 5.999851 6.005817 5.140253 6.189345 3.259179 7.069373 4.467751 5.590499 3.729317 6.946291 5.984828 7.417643 5.695954 6.429854 1.965877 7.959822 4.896090 5.169903 3.307632 7.507915 7.054099 8.278575 6.618637 6.038023 0.000000 7.369194 4.777208 7.951713 0.994915 11.235151 3.360955 10.207645 2.408845 12.545130 5.967578 8.097536 3.901422 8.947658 3.262387 10.145220 5.264518 7.832022 5.601998 9.407670 4.343399 10.340081 3.738410 9.091076 1.965049 11.383328 5.949556 6.948314 6.489778 9.784496 4.424838 11.356489 5.042095 8.304131 0.000000 7.369493 7.951255 4.778038 11.235143 0.994916 10.206511 3.359175 12.545058 2.408894 8.097622 5.967637 8.947245 3.900883 10.145210 3.262401 7.831640 5.264265 9.408185 5.602471 10.340451 4.343854 9.090031 3.736630 11.383248 1.965042 6.947551 5.949119 9.785360 6.490470 11.357037 4.425561 8.303593 5.043361 12.157983 0.000000 C16H10O9 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 0 336.16579999999976 AuxInfo=1/0/N:18,19,20,21,16,17,10,11,14,15,12,13,24,25,22,23,4,8,5,9,2,6,3,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,22.1,24.1/rA:35OOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s1;s1;;;s12;s13;s10s12;s11s13;s10;s11;s14s18;s15s19;s2s6s12;s3s7s13;s4s8s14;s5s9s15;s16;s17;s18;s19;s20;s21;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4543526 0.0991252 0.0913250 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= 14535 NPrTT= 76800 LenC2= 11691 LenP2D= 36887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.02D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 256 256 256 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1290.67475185645 -1290.29953868349 0.375213172958 -1290.91165080195 -0.612112118456 -1291.06392775601 -0.152276954065 -1291.20592651174 -0.141998755724 -1291.21306000348 -0.007133491747 -1291.21388322254 -0.000823219057 -1291.21416001763 -0.000276795086 -1291.21418069341 -0.000020675778 -1291.21414458458 0.000036108822 -1291.21414402153 0.000000563056 -1291.21414487075 -0.000000849222 -1291.21414493869 -0.000000067943 -1291.21414499131 -0.000000052621 -1291.21414499391 -0.000000002599 -1291.21414499402 -0.000000000103 -1291.21414499409 -0.000000000077 -1291.21414499408 0.000000000012 -1291.21414499 18 1.285549436845e+03 -7.134907318202e+03 2.503047249600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211238. 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= 36585 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= 1.61D-14 1.00D-09 XBig12= 8.04D+02 1.69D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.94D+02 3.57D+00. 105 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.29D+00 1.08D-01. 105 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.37D-03 3.08D-03. 100 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.61D-07 4.23D-05. 25 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 4.50D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.29D-14 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 548 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.852 0.016 204.017 22.675 -0.013 126.362 616.814 0.037 427.224 38.874 -0.026 224.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3545.200S 2017-06-13T01:16:59.000+02:00 -18.83975 -18.82559 -18.82558 -18.81761 -18.81759 -18.78159 -18.78159 -18.77518 -18.77515 -10.05642 -10.05641 -10.05067 -10.05065 -10.00733 -10.00732 -9.96506 -9.96504 -9.95720 -9.95717 -9.94662 -9.94660 -9.94572 -9.94569 -9.94375 -9.94371 -1.03247 -1.03245 -1.02483 -1.02481 -1.02240 -0.95210 -0.95208 -0.94490 -0.94487 -0.82997 -0.81948 -0.75180 -0.73324 -0.72910 -0.71828 -0.64947 -0.64344 -0.63103 -0.60520 -0.58210 -0.57770 -0.56985 -0.53881 -0.52060 -0.50083 -0.48777 -0.48753 -0.47506 -0.45543 -0.45019 -0.42860 -0.42776 -0.42666 -0.42588 -0.42121 -0.41885 -0.40707 -0.40611 -0.40601 -0.39836 -0.39481 -0.39252 -0.38231 -0.37394 -0.36215 -0.35600 -0.35494 -0.34866 -0.34323 -0.34253 -0.32867 -0.32442 -0.29399 -0.29233 -0.27994 -0.27991 -0.27002 -0.26833 -0.26617 -0.24841 -0.24732 -0.24647 -0.24056 -0.22783 -0.11837 -0.11151 -0.09255 -0.08020 -0.04149 -0.03833 -0.02775 -0.01644 0.02266 0.02550 0.03501 0.03537 0.04229 0.06929 0.07119 0.08390 0.09586 0.11669 0.12274 0.12367 0.12702 0.13726 0.13803 0.14475 0.14713 0.16124 0.16737 0.17797 0.19303 0.19452 0.19526 0.20285 0.20734 0.20870 0.23456 0.24016 0.24352 0.24358 0.25387 0.25839 0.26341 0.26680 0.27249 0.28285 0.28462 0.29254 0.29581 0.30275 0.32304 0.32651 0.33196 0.33393 0.33971 0.34321 0.34553 0.35111 0.35651 0.36829 0.36926 0.37111 0.37771 0.37872 0.38658 0.39217 0.39382 0.39788 0.40627 0.40911 0.40985 0.42169 0.42611 0.43331 0.44510 0.45217 0.45581 0.46427 0.46909 0.47340 0.49539 0.50783 0.52662 0.54671 0.54685 0.56991 0.58158 0.58865 0.59004 0.59101 0.59404 0.60121 0.60159 0.60783 0.61143 0.61311 0.61992 0.64498 0.65224 0.65382 0.67644 0.68811 0.69298 0.70409 0.71967 0.73809 0.74092 0.74743 0.77135 0.77391 0.77620 0.79894 0.80722 0.81784 0.82542 0.83149 0.84813 0.85446 0.85765 0.86931 0.87770 0.89273 0.90317 0.90926 0.93121 0.93899 0.94501 0.94851 0.96482 0.98074 0.98878 0.99475 1.02719 1.03472 1.05773 1.06279 1.07382 1.07759 1.11036 1.12346 1.14151 1.17213 1.18682 1.18692 1.22072 1.31611 1.36099 1.41639 1.43283 1.54140 1.54258 1.56922 1.57669 1.65233 1.65965 1.75332 1.76206 1.77607 22.21567 22.25391 22.44490 22.45147 22.49321 22.49426 22.53439 22.53580 22.56446 22.56650 22.64895 22.66260 22.66406 22.69418 22.75354 22.75555 41.43354 41.43691 41.43967 41.44221 41.51326 41.51579 41.54030 41.55172 41.55312 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.292094 -0.428649 -0.428778 -0.414382 -0.414397 -0.221362 -0.221383 -0.232926 -0.232885 0.364996 0.365048 0.219252 0.218917 0.204145 0.204271 -0.447482 -0.447479 -0.385083 -0.385097 -0.349009 -0.348953 0.105240 0.105469 0.097627 0.097678 0.307985 0.308144 0.272253 0.272273 0.276662 0.276655 0.388830 0.388832 0.387833 0.387853 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 17 18 19 20 21 22 23 24 25 O O O O O O O O O C C C C C C C C C C C C C C C C -0.292094 -0.039820 -0.039946 -0.026549 -0.026544 -0.221362 -0.221383 -0.232926 -0.232885 0.364996 0.365048 0.219252 0.218917 0.204145 0.204271 -0.139498 -0.139336 -0.112830 -0.112824 -0.072348 -0.072298 0.105240 0.105469 0.097627 0.097678 0.00000 -1.22909022e-03 -6.20240562e-01 8.44178281e-04 3.31851842e+02 1.59420324e-02 2.04016593e+02 2.26746782e+01 -1.29569731e-02 1.26362259e+02 -4.9583 -0.0010 -0.0004 0.0002 1.4518 5.6825 16.9652 19.5357 30.5452 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 16.5862 19.5054 30.5450 34.3228 34.4087 82.1730 85.1013 89.3262 90.1954 133.0821 155.8902 167.5859 175.7472 180.5077 181.6387 222.1820 243.5534 295.6974 319.6666 337.2908 346.8585 365.6478 383.0155 412.8346 420.0778 431.4979 454.4214 503.6284 528.4652 540.0277 548.1545 564.0076 570.0131 586.1377 589.7207 609.2498 614.4843 617.4888 630.8432 666.4507 679.8603 704.5154 709.5142 713.2993 732.7894 741.9348 747.5655 780.9950 783.8869 852.6952 854.2199 890.1253 907.3001 934.3711 938.1319 978.9942 979.3657 999.8711 1001.2079 1024.5640 1027.0655 1093.5265 1097.5120 1148.4709 1153.4924 1165.7937 1166.6185 1188.8835 1223.9403 1270.2425 1270.8029 1308.2427 1312.5315 1318.3758 1323.1492 1372.7024 1386.2919 1407.0753 1414.1837 1485.8960 1488.3976 1572.2634 1586.3655 1595.2780 1610.7458 1641.3552 1642.6209 1650.9224 1652.3688 3161.7821 3161.8854 3177.7928 3180.1262 3181.5799 3182.2628 3526.3540 3526.3949 3527.9751 3528.0226 8.7812 7.8646 9.5181 12.3259 10.7774 6.4612 7.6409 10.3892 8.9097 5.1312 5.4023 8.3506 8.9211 8.4834 6.6400 7.3525 7.2925 5.6375 8.5420 7.2323 8.0002 8.0307 7.6803 4.8887 3.5771 4.1117 5.4275 5.0946 2.1892 2.4262 4.1646 2.0244 2.2999 2.5654 2.3895 3.3825 1.6807 1.6357 3.8254 4.9786 3.7714 4.4828 5.4611 6.2844 7.0415 6.2223 6.6578 4.1460 4.5198 1.4903 1.5872 6.0616 1.6952 1.4575 4.3353 1.3920 1.3780 4.6164 4.7906 3.5277 3.8931 1.8940 1.9005 1.3935 1.3553 1.6326 1.5987 2.8609 3.7433 1.4192 1.4754 2.4105 2.3749 2.7490 2.9873 7.6519 8.0970 5.1241 4.7423 3.0485 3.1626 8.7068 8.5247 6.6949 6.7665 9.3307 9.3981 9.3241 9.3498 1.0892 1.0893 1.0925 1.0936 1.0972 1.0960 1.0642 1.0642 1.0642 1.0642 0.0014 0.0018 0.0052 0.0086 0.0075 0.0257 0.0326 0.0488 0.0427 0.0535 0.0774 0.1382 0.1623 0.1629 0.1291 0.2138 0.2549 0.2904 0.5143 0.4848 0.5671 0.6326 0.6638 0.4909 0.3719 0.4511 0.6603 0.7613 0.3602 0.4169 0.7373 0.3794 0.4403 0.5193 0.4896 0.7397 0.3739 0.3675 0.8970 1.3028 1.0270 1.3109 1.6198 1.8839 2.2278 2.0180 2.1922 1.4900 1.6363 0.6384 0.6824 2.8297 0.8222 0.7497 2.2480 0.7861 0.7787 2.7192 2.8294 2.1818 2.4196 1.3344 1.3487 1.0830 1.0625 1.3073 1.2820 2.3825 3.3039 1.3492 1.4038 2.4308 2.4105 2.8151 3.0814 8.4952 9.1682 5.9772 5.5880 3.9656 4.1280 12.6812 12.6396 10.0384 10.3435 14.8105 14.9406 14.9731 15.0406 6.4155 6.4164 6.5002 6.5159 6.5435 6.5391 7.7969 7.7972 7.8039 7.8042 0.6153 0.0002 0.7713 0.1009 0.1334 0.0737 3.6714 0.8856 2.4671 3.6802 1.0319 0.5566 4.0086 0.5751 2.3815 0.0190 3.4468 0.3663 6.2545 7.7162 3.4041 0.3381 0.2213 14.7555 2.1561 6.8035 37.7820 1.6257 46.2748 29.1493 1.8733 0.6572 57.4100 237.5849 0.0381 12.1198 132.0766 127.0641 8.4145 0.5098 16.0853 5.4828 47.9163 0.3159 69.4945 18.9391 15.5937 8.4303 9.5576 61.0662 18.7915 10.2547 9.3305 22.9131 50.2827 5.2867 3.7101 242.7882 9.4175 11.9345 587.3310 2.4907 159.3212 9.6663 83.2674 1.1843 89.0670 77.1121 540.4152 9.3994 82.9397 29.7206 12.8890 186.1395 223.3349 17.7051 6.7266 12.0229 4.5159 271.5792 14.7871 7.4932 9.9320 555.8103 15.3699 402.9095 113.8474 431.9748 15.9242 1.5539 0.0777 1.4836 0.2370 2.2669 4.1384 29.3028 49.2867 42.4243 56.2276 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.21 -0.09 -0.05 0.20 -0.09 0.05 0.21 0.10 0.03 -0.16 0.11 -0.03 -0.16 -0.15 0.00 -0.08 -0.15 0.01 -0.07 0.05 0.05 -0.21 0.06 -0.06 -0.22 0.01 0.00 0.13 0.01 0.00 0.13 -0.02 0.00 0.05 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