Gaussian 09 GINC-KIMIK2027 CBGUSER 000148043 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.1562999999998 0 1 AuxInfo=1/0/N:21,22,15,20,16,9,18,19,8,10,11,14,17,12,13,7,4,6,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34OOOOOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s1s3s8;s4s9s11;s9;s1s15;s6s11;s7s10;s5s17;s18s19;s16;s5;s13;s15;s20;s21;s21;s21;s2;s3;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8952.inp" -scrdir="/scratch/" chk=000148043.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 000148043 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 16 16 16 16 16 16 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 8 8 9 9 10 10 10 11 11 13 15 15 16 17 18 19 20 21 21 21 22 22 22 13 16 12 29 13 30 14 31 19 22 17 18 9 12 13 14 15 11 12 18 14 17 23 16 24 21 19 20 20 25 26 27 28 32 33 34 1.4364 1.3776 1.367 0.9683 1.4271 0.9723 1.3666 0.9685 1.38 1.4141 1.2254 1.2249 1.3998 1.4025 1.5135 1.3999 1.458 1.3953 1.4002 1.4754 1.3994 1.4767 1.0977 1.342 1.0843 1.4959 1.4833 1.4771 1.335 1.0855 1.0948 1.0949 1.0947 1.0942 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 13 14 19 9 9 12 8 8 14 11 11 12 10 10 14 2 2 8 1 1 1 3 3 8 4 4 9 9 9 16 1 1 15 6 6 11 7 7 10 5 5 17 18 18 19 16 16 16 26 26 27 5 5 5 32 32 33 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 22 22 22 16 29 30 31 22 12 13 13 14 15 15 12 18 18 14 17 17 8 10 10 3 8 23 8 23 23 9 11 11 16 24 24 15 21 21 11 19 19 10 20 20 17 20 20 19 25 25 26 27 28 27 28 28 32 33 34 33 34 34 117.6685 111.167 107.0968 111.1225 110.7721 119.2925 118.8705 121.7054 120.3769 118.4118 121.21 120.0479 120.4437 119.5073 119.9042 120.5763 119.5187 118.2156 121.4281 120.354 108.6718 115.4399 107.4754 109.1401 108.1002 107.7829 118.7599 121.2294 120.0098 119.9218 119.383 120.6703 124.0459 113.6186 122.3222 121.3323 120.9144 117.7533 121.7834 120.5476 117.6689 118.1773 120.4807 121.342 122.2156 116.8073 120.9771 110.2051 112.2619 110.1406 107.866 108.3801 107.8661 108.1419 111.4626 111.3272 107.8758 107.8544 110.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 16 13 13 29 29 30 30 30 31 31 22 22 19 19 19 12 12 13 13 9 9 13 13 9 9 9 12 12 12 8 8 15 15 8 8 14 14 12 12 18 18 11 11 18 18 11 11 12 12 10 10 17 17 10 10 14 14 9 9 24 24 1 1 1 15 15 15 6 6 11 11 7 7 10 10 5 5 17 17 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 16 16 12 12 13 13 13 14 14 19 19 22 22 22 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 3 8 23 15 21 8 10 1 8 23 9 11 17 20 32 33 34 14 15 14 15 2 10 2 10 1 3 23 1 3 23 4 11 4 11 16 24 16 24 14 17 14 17 2 8 2 8 7 20 7 20 4 9 4 9 6 19 6 19 1 21 1 21 26 27 28 26 27 28 5 20 5 20 19 25 19 25 18 25 18 25 -150.8639 -27.9072 92.3797 18.0234 -163.2815 -171.4559 9.1031 -83.741 149.5862 32.6143 167.8333 -11.8257 -90.014 89.9935 178.6473 60.2292 -63.04 1.1318 -178.4608 177.0336 -2.559 179.1032 -1.4496 3.3218 -177.231 20.5799 143.2881 -99.539 -163.6214 -40.9132 76.2597 -179.8403 -0.1771 -0.2593 179.404 -8.8753 172.9256 171.5356 -6.6635 0.1562 179.8345 -179.465 0.2133 -179.7586 0.8123 -0.1338 -179.563 179.9595 -0.1358 0.3362 -179.759 179.1817 -0.473 -0.5 179.8453 179.8609 -0.1834 -0.4596 179.4961 1.2387 -177.3464 179.4143 0.8292 -58.7181 -178.976 60.8103 120.0024 -0.2555 -120.4692 0.0421 -179.9655 -179.9138 0.0786 179.9367 -0.1602 0.0307 179.9338 179.986 0.0869 -0.0063 -179.9054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10547 LenP2D= 34084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.19D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00408 0.00539 0.00986 0.01146 0.01310 0.01547 0.01616 0.01620 0.01690 0.01699 0.01846 0.01867 0.01986 0.02036 0.02080 0.02103 0.02110 0.02186 0.02426 0.02471 0.03463 0.03564 0.06190 0.07255 0.07400 0.07792 0.09380 0.10168 0.10554 0.10668 0.11918 0.14682 0.15869 0.15888 0.15936 0.15997 0.16009 0.16032 0.16173 0.16245 0.16957 0.18023 0.19001 0.20854 0.21942 0.22676 0.23680 0.23839 0.24515 0.24703 0.24967 0.24989 0.25090 0.25237 0.26310 0.27742 0.30296 0.31081 0.31659 0.32615 0.33719 0.33935 0.34075 0.34176 0.34243 0.34256 0.34324 0.34386 0.34990 0.35284 0.35441 0.35703 0.36948 0.38624 0.39798 0.40771 0.41723 0.42795 0.44234 0.44411 0.45380 0.45547 0.46593 0.47988 0.51445 0.52509 0.52722 0.54070 0.55932 0.56689 0.67335 0.70647 0.81809 0.92430 1.07273 RFO step: Lambda=-1.90579271D-07. 1 2 3 0.00144970 0.00000185 0.00000000 0.00000129 0.00000029 0.00000029 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.83123 2.64639 2.58176 2.02579 2.73264 1.87454 2.57840 1.99267 2.60827 2.80219 2.47595 2.48719 2.66927 2.69847 2.84167 2.73485 2.73324 2.69798 2.69227 2.75057 2.69859 2.75438 2.08361 2.60162 2.06049 2.83446 2.81416 2.73724 2.62786 2.06627 2.08995 2.08086 2.08898 2.07933 2.07984 2.08136 2.05883 1.84058 1.91738 1.85498 2.15846 2.11524 2.07269 2.09400 2.07518 2.09104 2.11611 2.09476 2.09831 2.09002 2.09257 2.11495 2.07550 2.09089 2.10214 2.09015 1.90691 1.95166 1.80503 1.87695 1.95286 1.97046 2.06923 2.11652 2.09743 2.09343 2.08480 2.10124 2.11845 1.95409 2.20950 2.10014 2.13053 2.05251 2.09297 2.12261 2.06761 2.16088 2.02476 2.09746 2.13548 2.06384 2.08387 1.92974 1.93470 1.92743 1.90004 1.86938 1.90103 1.80400 1.93706 1.93704 1.94000 1.93703 1.90738 -1.43009 0.64569 2.77091 -0.37542 2.81436 3.13494 -0.00672 -1.35962 2.80194 0.62853 -3.14015 0.00474 -0.08331 3.07171 -3.09160 1.11057 -1.01408 0.04752 -3.05014 -3.04020 0.14533 3.10624 -0.03529 -0.08988 3.05178 -0.52991 1.56353 -2.55690 2.66489 -1.52486 0.63790 3.12275 -0.02210 -0.06343 3.07490 0.17181 -3.06184 -2.92479 0.12474 0.02796 -3.13347 -3.12856 -0.00680 3.13846 -0.00319 0.01173 -3.12993 -3.13845 0.00230 -0.01174 3.12901 3.12293 -0.01531 0.00073 -3.13751 -3.12770 0.01030 -0.00575 3.13225 -0.05392 3.03199 -3.10258 -0.01666 -1.16436 3.01000 0.90149 2.02848 -0.08034 -2.18886 0.00059 3.12823 -3.13734 -0.00971 3.13889 -0.00001 -0.00185 -3.14075 3.13437 -0.00995 0.00568 -3.13863 -0.00015 0.00004 0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00011 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00006 0.00002 0.00002 -0.00007 -0.00001 0.00003 -0.00002 0.00003 -0.00005 0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00016 0.00029 0.00004 -0.00001 0.00000 -0.00006 -0.00001 0.00017 0.00010 0.00005 0.00005 0.00011 0.00007 -0.00008 0.00002 -0.00006 -0.00001 0.00002 0.00004 -0.00005 0.00000 -0.00008 0.00003 -0.00007 0.00001 -0.00007 -0.00003 0.00005 -0.00006 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0.00025 0.00032 0.00026 0.00033 -0.00027 0.00002 -0.00028 0.00001 -0.00013 -0.00032 -0.00017 -0.00037 0.00112 0.00102 0.00111 0.00129 0.00120 0.00129 0.00081 0.00062 0.00051 0.00033 0.00002 -0.00017 0.00032 0.00013 -0.00067 -0.00048 -0.00050 -0.00031 -0.00032 0.00005 0.00002 -0.00006 0.00014 -0.00001 -0.00007 0.00010 -0.00005 -0.00007 -0.00002 -0.00003 -0.00006 0.00003 0.00003 -0.00005 0.00008 -0.00004 -0.00004 -0.00001 0.00003 0.00005 -0.00001 -0.00006 0.00001 -0.00002 -0.00007 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00005 0.00014 0.00014 -0.00021 -0.00006 -0.00003 0.00011 -0.00009 0.00006 -0.00011 0.00006 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00014 0.00008 -0.00002 0.00003 -0.00010 -0.00012 0.00009 -0.00005 -0.00003 0.00005 -0.00004 0.00000 0.00001 -0.00014 0.00012 0.00009 -0.00007 -0.00002 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00004 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0.00038 0.00029 -0.00032 0.00008 -0.00020 0.00020 -0.00003 -0.00035 -0.00013 -0.00045 0.00223 0.00211 0.00227 0.00252 0.00240 0.00255 0.00049 0.00080 0.00008 0.00039 0.00021 -0.00006 0.00045 0.00018 -0.00038 -0.00011 -0.00067 -0.00039 2.83075 2.64673 2.58183 2.02572 2.73279 1.87447 2.57832 1.99294 2.60832 2.80217 2.47598 2.48727 2.66928 2.69841 2.84173 2.73474 2.73330 2.69797 2.69228 2.75051 2.69863 2.75436 2.08362 2.60149 2.06050 2.83437 2.81405 2.73728 2.62781 2.06625 2.08990 2.08087 2.08900 2.07935 2.07989 2.08127 2.05882 1.84086 1.91756 1.85491 2.15829 2.11518 2.07270 2.09405 2.07530 2.09093 2.11611 2.09478 2.09826 2.09005 2.09259 2.11496 2.07547 2.09092 2.10212 2.09015 1.90698 1.95186 1.80508 1.87704 1.95274 1.97018 2.06941 2.11643 2.09734 2.09355 2.08472 2.10122 2.11841 1.95383 2.20978 2.10014 2.13051 2.05254 2.09293 2.12260 2.06765 2.16085 2.02478 2.09748 2.13544 2.06370 2.08405 1.92982 1.93475 1.92739 1.90007 1.86939 1.90090 1.80403 1.93703 1.93711 1.93979 1.93711 1.90743 -1.43064 0.64542 2.77044 -0.37519 2.81486 3.13493 -0.00657 -1.36201 2.79922 0.62617 -3.14036 0.00445 -0.08023 3.07450 -3.09336 1.10905 -1.01569 0.04757 -3.05023 -3.04002 0.14536 3.10671 -0.03497 -0.08953 3.05197 -0.52981 1.56389 -2.55681 2.66511 -1.52437 0.63811 3.12225 -0.02252 -0.06378 3.07463 0.17167 -3.06188 -2.92509 0.12454 0.02793 -3.13338 -3.12897 -0.00709 3.13798 -0.00352 0.01162 -3.12988 -3.13818 0.00234 -0.01185 3.12867 3.12343 -0.01490 0.00111 -3.13722 -3.12802 0.01038 -0.00595 3.13244 -0.05396 3.03164 -3.10271 -0.01711 -1.16213 3.01211 0.90375 2.03100 -0.07794 -2.18630 0.00109 3.12903 -3.13725 -0.00931 3.13910 -0.00007 -0.00140 -3.14057 3.13399 -0.01006 0.00502 -3.13903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000024 0.007122 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.601598e-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 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 13 15 15 16 17 18 19 20 21 21 21 22 22 22 13 16 12 29 13 30 14 31 19 22 17 18 9 12 13 14 15 11 12 18 14 17 23 16 24 21 19 20 20 25 26 27 28 32 33 34 1.4982 1.4004 1.3662 1.072 1.4461 0.992 1.3644 1.0545 1.3802 1.4829 1.3102 1.3162 1.4125 1.428 1.5037 1.4472 1.4464 1.4277 1.4247 1.4555 1.428 1.4576 1.1026 1.3767 1.0904 1.4999 1.4892 1.4485 1.3906 1.0934 1.106 1.1011 1.1054 1.1003 1.1006 1.1014 -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 = -0.0001|-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 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 13 12 13 14 19 9 9 12 8 8 14 11 11 12 10 10 14 2 2 8 1 1 1 3 3 8 4 4 9 9 9 16 1 1 15 6 6 11 7 7 10 5 5 17 18 18 19 16 16 16 26 26 27 5 5 5 32 32 33 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 22 22 22 16 29 30 31 22 12 13 13 14 15 15 12 18 18 14 17 17 8 10 10 3 8 23 8 23 23 9 11 11 16 24 24 15 21 21 11 19 19 10 20 20 17 20 20 19 25 25 26 27 28 27 28 28 32 33 34 33 34 34 117.9625 105.4572 109.8577 106.2825 123.6708 121.1941 118.7567 119.9773 118.8988 119.8078 121.2442 120.0211 120.2244 119.749 119.8956 121.1777 118.9172 119.7991 120.444 119.757 109.258 111.8222 103.4204 107.5412 111.8907 112.8989 118.5582 121.2678 120.1738 119.9448 119.4504 120.3924 121.3783 111.9612 126.5949 120.3291 122.0702 117.6004 119.9183 121.6165 118.4652 123.8093 116.0105 120.1758 122.3539 118.2491 119.3969 110.5661 110.8502 110.4333 108.8646 107.1078 108.9208 103.3617 110.9853 110.9842 111.1539 110.9835 109.2849 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 16 16 16 13 13 29 29 30 30 30 31 31 22 22 19 19 19 12 12 13 13 9 9 13 13 9 9 9 12 12 12 8 8 15 15 8 8 14 14 12 12 18 18 11 11 18 18 11 11 12 12 10 10 17 17 10 10 14 14 9 9 24 24 1 1 1 15 15 15 6 6 11 11 7 7 10 10 5 5 17 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 16 16 12 12 13 13 13 14 14 19 19 22 22 22 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 3 8 23 15 21 8 10 1 8 23 9 11 17 20 32 33 34 14 15 14 15 2 10 2 10 1 3 23 1 3 23 4 11 4 11 16 24 16 24 14 17 14 17 2 8 2 8 7 20 7 20 4 9 4 9 6 19 6 19 1 21 1 21 26 27 28 26 27 28 5 20 5 20 19 25 19 25 18 25 18 -81.9383 36.9952 158.7613 -21.5102 161.2511 179.6186 -0.3848 -77.9003 160.5394 36.0119 -179.9175 0.2716 -4.7735 175.9959 -177.1355 63.6308 -58.1028 2.7225 -174.7599 -174.1907 8.3269 177.9745 -2.022 -5.1495 174.8539 -30.3616 89.5839 -146.4994 152.6867 -87.3678 36.5488 178.9205 -1.2664 -3.6345 176.1785 9.844 -175.4306 -167.578 7.1474 1.6019 -179.5345 -179.2533 -0.3898 179.8207 -0.1827 0.6718 -179.3316 -179.82 0.132 -0.6729 179.2791 178.9308 -0.8771 0.0416 -179.7663 -179.2039 0.5901 -0.3295 179.4645 -3.0896 173.7203 -177.7646 -0.9548 -66.713 172.4603 51.6513 116.2234 -4.6033 -125.4122 0.034 179.2341 -179.7562 -0.5561 179.845 -0.0006 -0.1061 -179.9517 179.5861 -0.57 0.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.1562999999998 AuxInfo=1/0/N:21,22,15,20,16,9,18,19,8,10,11,14,17,12,13,7,4,6,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34OOOOOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s1s3s8;s4s9s11;s9;s1s15;s6s11;s7s10;s5s17;s18s19;s16;s5;s13;s15;s20;s21;s21;s21;s2;s3;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237905 0.000000 2.326484 2.577252 0.000000 5.019764 5.526803 5.944390 0.000000 8.871120 6.462706 8.448955 5.164553 0.000000 7.038392 6.000176 7.293736 2.533772 2.769450 0.000000 6.532650 2.547343 5.057392 5.997992 4.706695 5.343938 0.000000 2.494385 2.376698 2.396627 3.665217 6.496978 5.025711 4.217181 0.000000 2.843269 3.654502 3.609910 2.380787 6.187770 4.207240 5.018697 1.399810 0.000000 4.916025 2.413636 4.225809 3.676198 4.258894 3.609233 2.362396 2.431553 2.795171 0.000000 5.098719 3.680038 5.010045 2.410107 3.786030 2.358863 3.609867 2.807679 2.424371 1.395283 0.000000 3.781489 1.367033 2.863642 4.160331 5.658924 4.778749 2.815811 1.402495 2.418171 1.400235 2.421576 0.000000 1.436436 2.846384 1.427101 4.888392 7.990332 6.505255 5.208975 1.513535 2.509216 3.829913 4.319854 2.547348 0.000000 4.236596 4.160821 4.763961 1.366553 4.940199 2.808615 4.779456 2.429228 1.399920 2.419068 1.399364 2.794073 3.803912 0.000000 2.401847 4.831201 4.066789 2.813354 7.430261 5.152364 6.445845 2.455070 1.457994 4.252900 3.768032 3.742124 2.825240 2.490140 0.000000 1.377648 5.004900 3.551693 4.147107 8.597388 6.440436 7.013947 2.800386 2.424577 5.046294 4.846320 4.202018 2.408131 3.698598 1.341967 0.000000 6.533144 4.908315 6.452044 2.837863 2.457200 1.225424 4.118709 4.284314 3.772109 2.494718 1.476690 3.778369 5.796267 2.484979 4.974838 6.161762 0.000000 6.235944 2.842145 5.158328 4.901906 3.730256 4.119360 1.224927 3.776509 4.270477 1.475367 2.491913 2.484428 5.030886 3.774061 5.728062 6.486036 2.894013 0.000000 7.563109 5.106962 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4.872439 2.820603 1.427968 2.474609 1.424690 2.470513 0.000000 1.498221 2.862850 1.446052 4.925058 8.020493 6.547749 5.189800 1.503749 2.510021 3.842798 4.348392 2.538933 0.000000 4.263795 4.218616 4.424690 1.364429 5.011781 2.812219 4.871884 2.462814 1.447220 2.471843 1.428033 2.852482 3.834814 0.000000 2.421618 4.888459 3.462383 2.850999 7.530697 5.173433 6.511641 2.473525 1.446368 4.311452 3.820744 3.789924 2.861739 2.521481 0.000000 1.400408 5.072817 3.137888 4.215395 8.710002 6.493245 7.072990 2.843501 2.444434 5.121017 4.924850 4.260749 2.484632 3.762426 1.376720 0.000000 6.539132 4.935737 6.315017 2.843129 2.531823 1.310217 4.231139 4.305054 3.816597 2.513449 1.457555 3.812438 5.805067 2.485292 5.005990 6.217490 0.000000 6.222278 2.840518 5.524146 4.933212 3.708120 4.225134 1.316166 3.797569 4.322613 1.455539 2.499823 2.491240 5.028284 3.804938 5.766493 6.538700 2.915009 0.000000 7.568949 5.132639 7.125800 4.330435 1.380235 2.450777 3.684983 5.181839 5.012730 2.888314 2.520596 4.312847 6.646939 3.828520 6.317890 7.440605 1.489187 2.487519 0.000000 7.412540 4.287658 6.779629 5.129752 2.349944 3.696445 2.414384 4.962574 5.179486 2.495290 2.864893 3.800020 6.310847 4.292821 6.594004 7.543380 2.496661 1.448487 1.390603 0.000000 2.404584 6.493373 4.259164 5.262610 10.062840 7.675202 8.555916 4.335821 3.870238 6.606477 6.327562 5.748343 3.777398 5.073954 2.570456 1.499930 7.547624 8.027419 8.833280 9.005120 0.000000 9.560738 7.623228 9.258826 5.269884 1.482857 2.772422 6.152828 7.328443 6.803487 5.285326 4.483804 6.689675 8.825992 5.399755 7.873384 9.153009 3.032739 5.006089 2.524553 3.751047 10.399858 0.000000 2.056014 2.580249 2.120306 5.783512 8.403584 7.215076 5.043023 2.183410 3.389242 4.150249 4.911916 2.746965 1.102597 4.613526 3.822944 3.311338 6.353450 5.130602 7.025721 6.505205 4.460213 9.333158 0.000000 3.409364 5.856502 4.425326 2.523928 7.643886 5.012166 7.268505 3.454108 2.198104 4.950561 4.172127 4.667869 3.944723 2.751556 1.090363 2.145494 5.125539 6.388654 6.546412 7.032012 2.834893 7.779555 4.912805 0.000000 8.371164 4.929791 7.645202 6.202337 2.548921 4.593082 2.660659 5.929861 6.242935 3.479126 3.958192 4.674796 7.210555 5.386146 7.666973 8.578839 3.489687 2.189279 2.149899 1.093424 10.049289 4.029765 7.308334 8.123586 0.000000 2.741208 6.858951 4.159216 5.996391 10.756798 8.406496 9.036338 4.814133 4.498183 7.180230 6.985541 6.225591 4.018614 5.762428 3.262674 2.153692 8.243192 8.584288 9.504841 9.619940 1.105952 11.120345 4.695145 3.554219 10.650813 0.000000 3.351222 7.207755 5.069663 5.020487 10.084035 7.499561 9.095194 4.909439 4.144390 6.982834 6.481769 6.310805 4.617611 5.123818 2.715017 2.153610 7.561848 8.429921 8.935140 9.271529 1.101146 10.264353 5.387231 2.531916 10.344053 1.795319 0.000000 2.626118 6.750004 4.813223 5.938289 10.573105 8.277587 8.866213 4.778685 4.471681 7.043628 6.863433 6.123475 4.115700 5.685912 3.308684 2.151630 8.100070 8.417826 9.333624 9.438743 1.105438 10.961688 4.561529 3.644038 10.455786 1.778878 1.795530 0.000000 5.281617 1.072001 4.384617 5.970353 5.910131 6.038849 1.498392 3.277289 4.422762 2.381814 3.805946 1.948434 3.916618 4.626942 5.717246 6.040276 4.782708 2.202155 4.666673 3.613100 7.487033 7.190352 3.636916 6.615602 4.087097 7.888497 8.148911 7.749289 0.000000 2.739190 3.866601 0.991965 6.411142 9.363999 8.015603 6.195775 3.232590 4.135566 5.252115 5.854210 3.958174 2.012355 5.395499 4.267087 3.686445 7.261361 6.253640 8.010064 7.568259 4.584053 10.199011 2.277502 5.230971 8.377794 4.311530 5.500018 5.021080 4.846317 0.000000 6.020789 5.982793 6.250951 1.054475 4.432776 1.529379 6.064655 4.407072 3.277969 3.832465 2.410314 4.638305 5.752998 1.944315 3.889576 5.248165 2.231788 4.803828 3.685706 4.699593 6.311862 4.280788 6.550638 3.565246 5.718443 7.050203 6.046994 6.962375 6.195804 7.235420 0.000000 10.618900 8.472713 10.259634 6.366675 2.040525 3.869279 6.786386 8.348684 7.879880 6.206392 5.517307 7.626623 9.842260 6.487340 8.969563 10.242220 4.082559 5.745809 3.344218 4.379301 11.496844 1.100337 10.308470 8.878852 4.401757 12.217080 11.362183 12.048473 7.947575 11.185392 5.369185 0.000000 9.362329 7.777029 9.339345 4.925111 2.139895 2.517360 6.502945 7.273286 6.627584 5.401960 4.458610 6.761199 8.774260 5.207192 7.593524 8.874367 3.040154 5.304231 2.882421 4.173505 10.046210 1.100603 9.288066 7.424576 4.578529 10.841127 9.845988 10.550522 7.432394 10.293577 3.917015 1.815524 0.000000 9.412339 7.705481 8.981569 4.947604 2.140494 2.566524 6.429197 7.220175 6.603146 5.348674 4.426187 6.700198 8.691314 5.194840 7.601885 8.922207 3.029181 5.239920 2.848074 4.115936 10.138220 1.101406 9.301982 7.438004 4.516959 10.790984 9.959573 10.793515 7.357270 9.936566 3.955936 1.814334 1.795863 0.000000 0.5349143 0.1845603 0.1412866 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10509 LenP2D= 33907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.10D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1103.59819881540 -1103.71801054552 -0.119811730124 -1103.85528897835 -0.137278432823 -1101.18481216700 2.670476811349 -1103.65507955496 -2.470267387963 -1103.91263794329 -0.257558388334 -1103.96196388973 -0.049325946433 -1103.97072217957 -0.008758289844 -1103.97145013442 -0.000727954851 -1103.97163793465 -0.000187800226 -1103.97167236081 -0.000034426157 -1103.97167851748 -0.000006156677 -1103.97175833926 -0.000079821772 -1103.97175806322 0.000000276038 -1103.97175868940 -0.000000626184 -1103.97175881087 -0.000000121472 -1103.97175890958 -0.000000098705 -1103.97175891557 -0.000000005987 -1103.97175891604 -0.000000000473 -1103.97175891609 -0.000000000054 -1103.97175891623 -0.000000000134 -1103.97175891611 0.000000000115 -1103.97175892 22 1.100794873992e+03 -6.222309203325e+03 2.198841485734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.82425682e-01 -2.88369171e-01 -2.51722087e-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 8 8 8 8 8 8 8 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 1 1 -0.016862000 -0.007214440 0.005358665 -0.034956726 -0.006196917 -0.004559723 -0.001104225 -0.011310631 0.012570522 -0.045417695 -0.003681150 0.001475623 -0.001258684 -0.001354060 -0.028353734 0.015323589 -0.084474243 -0.002857712 -0.005127956 0.091438846 -0.002974791 -0.008691968 -0.006306585 0.007604826 -0.028314013 -0.006483985 0.001500764 0.018347415 0.014652233 -0.001007651 0.018023006 -0.007983961 -0.001439173 -0.007745554 0.019839709 0.002352648 0.025710510 0.026625145 -0.006953631 0.016987007 -0.013178491 -0.002107764 0.032459013 -0.002759923 -0.005145509 -0.026033748 -0.017029018 0.001849678 -0.015505786 0.066601029 -0.000272330 0.007220492 -0.082488822 -0.000693864 -0.003831401 -0.016609721 -0.002908253 -0.010638824 0.031242018 -0.000397420 -0.002247343 0.003275329 0.001753560 0.020524042 -0.012265753 0.026456053 -0.005317009 0.000210476 -0.012196641 0.000856209 -0.003011946 0.000536843 0.004902178 0.004781975 -0.000543409 -0.005448961 0.001789374 0.005274612 0.004039778 -0.002899623 -0.000278106 -0.006471706 0.002810119 -0.003369751 0.035481785 0.014685738 0.000768095 -0.010135786 0.013871098 -0.001439823 0.036466512 -0.007632437 0.001473893 0.004189591 -0.002314833 -0.002344531 -0.004743303 -0.003991552 0.005394395 -0.000678438 0.007365000 0.005473640 0.091438846 0.020979870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.03317018337 -1104.03320217847 -0.000031995101 -1104.03320029512 0.000001883348 -1104.03320243316 -0.000002138037 -1104.03320237856 0.000000054602 -1104.03320261765 -0.000000239098 -1104.03320262259 -0.000000004936 -1104.03320262283 -0.000000000237 -1104.03320262309 -0.000000000269 -1104.03320262315 -0.000000000055 -1104.03320262314 0.000000000006 -1104.03320262 11 1.099141388309e+03 -6.177298843172e+03 2.177447164545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 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 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0.95101 0.90486 1.19142 0.99559 1.22773 0.38399 0.15937 0.43209 1.13231 0.85941 0.94738 0.90392 1.22128 1.01975 1.20656 0.38443 0.24310 0.47050 1.13239 0.85939 0.95195 0.90211 1.15486 1.19953 1.07940 0.38511 0.39127 0.33637 1.13231 0.85940 0.94895 0.90181 1.19012 1.05622 1.20373 0.33150 0.27948 0.46745 1.13230 0.85940 0.94429 0.89513 1.06474 1.11114 1.25828 0.26186 0.27967 0.44179 1.13248 0.85925 0.95855 0.90985 1.30600 1.02697 1.04801 0.46093 0.23844 0.40693 1.13248 0.85925 0.96013 0.90506 1.28217 1.03841 1.05688 0.45201 0.25512 0.40967 1.17424 0.81378 0.74593 0.45389 0.89507 0.91275 0.82202 -0.09490 -0.16990 0.20706 1.17433 0.81380 0.75504 0.44211 0.91337 0.92065 0.78117 -0.15021 -0.29478 0.20003 1.17415 0.81383 0.73715 0.47955 0.90733 0.90300 0.85857 -0.02928 -0.13343 0.22541 1.17418 0.81377 0.73794 0.48793 0.89636 0.91523 0.84826 -0.09475 -0.17881 0.22452 1.17441 0.81371 0.77055 0.36644 0.95634 0.80552 0.77546 0.18545 0.05425 0.17047 1.17455 0.81389 0.75247 0.67468 0.83426 0.83723 0.81325 0.15736 0.17317 0.10316 1.17443 0.81368 0.77146 0.38940 0.95924 0.79668 0.76898 0.23645 0.07208 0.17294 1.17422 0.81406 0.73987 0.54464 0.88566 0.93900 0.84292 0.04785 0.25085 0.25289 1.17454 0.81393 0.77991 0.32645 0.95506 0.75621 0.77507 0.00467 -0.09507 0.15909 1.17451 0.81369 0.77810 0.38686 0.93662 0.83270 0.73439 0.12022 0.05191 0.18233 1.17450 0.81379 0.77970 0.32694 0.94111 0.83603 0.73661 -0.02746 0.06779 0.17720 1.17448 0.81386 0.77601 0.33996 0.77862 0.93680 0.80506 0.00047 -0.08531 0.18512 1.17432 0.81399 0.74892 0.58558 0.93243 0.90682 0.79326 0.17642 0.14630 0.23047 1.17417 0.81432 0.72576 0.72170 0.88856 0.91766 0.93850 0.16636 0.20341 0.22440 1.17439 0.81426 0.75419 0.68382 0.94106 0.72891 0.95154 0.17073 0.07863 0.19017 0.51189 0.21543 0.50852 0.20688 0.50447 0.20968 0.50415 0.24849 0.50835 0.25115 0.50360 0.24931 0.42272 0.19055 0.48341 0.15221 0.42950 0.17177 0.51332 0.25384 0.51047 0.24183 0.51082 0.24693 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 O O O O O O O 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 H H -0.237734 -0.388640 -0.392372 -0.370966 -0.248595 -0.347404 -0.351183 0.240049 0.444501 0.063709 0.175360 -0.072602 -0.334005 -0.155333 -0.491968 0.350136 -0.011335 0.173797 0.274926 -0.508504 -0.774824 -0.487720 0.272678 0.284599 0.285841 0.247359 0.240502 0.247098 0.386728 0.364380 0.398733 0.232842 0.247700 0.242248 0.00000 -6.09444406e-01 -1.18627324e+00 1.26542681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5491 -3.0152 0.3216 3.4051 -96.8511 -131.8664 -129.4589 -8.5490 3.9754 2.1747 22.5410 -12.4742 -10.0668 -8.5490 3.9754 2.1747 -26.5716 -54.2198 -20.1605 -39.4640 -52.0321 20.2902 11.8817 -11.6748 3.6450 -5.3480 -5827.6532 -2299.5630 -330.5936 -280.9782 -88.3268 -153.6253 223.8079 -105.8654 178.8378 -1264.7760 -1193.7747 -427.5232 67.2314 -40.2859 -35.8326 0 -1104.0332026 4.538E-9 4.257E-5 16.7586922,-9.2742912,-7.4844011,-6.3559984,2.9556331,1.6168585 C01 [X(C15H12O7)] -0.6094444 -1.1862732 0.1265427 @ 0.000066437 0.000157239 0.000052549 0.000064546 0.000023990 0.000010814 -0.000033505 0.000033344 0.000031068 -0.000099984 0.000053753 -0.000007465 0.000002755 -0.000015759 0.000001922 0.000005111 0.000019865 -0.000011969 -0.000031941 -0.000019415 0.000007474 -0.000028371 -0.000064444 -0.000015259 0.000123223 0.000049817 -0.000024379 -0.000019326 -0.000001822 -0.000001480 0.000012235 0.000048304 0.000002781 0.000006713 -0.000014277 0.000009628 -0.000083109 -0.000143910 -0.000072761 -0.000063297 -0.000060810 0.000018483 -0.000091229 0.000041756 -0.000037693 0.000075284 -0.000086037 0.000056563 0.000036531 -0.000000965 -0.000001071 0.000008500 -0.000001420 -0.000021875 -0.000021639 -0.000049943 0.000024490 0.000019656 -0.000022192 0.000002726 -0.000025033 0.000050565 0.000000155 -0.000044349 0.000038782 0.000059506 0.000005515 0.000000867 -0.000001223 0.000002950 -0.000001724 -0.000004357 -0.000010551 0.000004520 0.000001279 0.000004085 0.000008578 -0.000021810 -0.000008926 0.000001891 0.000007637 0.000011810 -0.000011312 -0.000011594 -0.000021300 0.000019109 -0.000001189 0.000026636 0.000012925 0.000007755 0.000106443 -0.000028319 0.000009238 0.000002730 -0.000017100 -0.000012260 -0.000002754 -0.000015600 -0.000027056 0.000004153 -0.000010252 -0.000030626 292.1562999999998 AuxInfo=1/0/N:21,22,15,20,16,9,18,19,8,10,11,14,17,12,13,7,4,6,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34OOOOOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s1s3s8;s4s9s11;s9;s1s15;s6s11;s7s10;s5s17;s18s19;s16;s5;s13;s15;s20;s21;s21;s21;s2;s3;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000148043 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.1562999999998 0 1 AuxInfo=1/0/N:21,22,15,20,16,9,18,19,8,10,11,14,17,12,13,7,4,6,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34OOOOOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s1s3s8;s4s9s11;s9;s1s15;s6s11;s7s10;s5s17;s18s19;s16;s5;s13;s15;s20;s21;s21;s21;s2;s3;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26981.inp" -scrdir="/scratch/" chk=000148043-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 000148043 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 16 16 16 16 16 16 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000199 0.000067 0.054895 0.013688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.617468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.6770789258 244 576 244 79 79 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 34 34 34 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 0 292.1562999999998 AuxInfo=1/0/N:21,22,15,20,16,9,18,19,8,10,11,14,17,12,13,7,4,6,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34OOOOOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s1s3s8;s4s9s11;s9;s1s15;s6s11;s7s10;s5s17;s18s19;s16;s5;s13;s15;s20;s21;s21;s21;s2;s3;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.240524 0.000000 2.401011 3.407506 0.000000 5.059583 5.582693 5.441395 0.000000 8.910343 6.460213 8.473827 5.263526 0.000000 7.065524 6.094795 7.035994 2.498011 2.953087 0.000000 6.504903 2.494346 5.633200 6.097873 4.763686 5.541217 0.000000 2.486139 2.417574 2.379723 3.697166 6.547910 5.080235 4.248010 0.000000 2.829229 3.712940 3.204616 2.417449 6.290295 4.259239 5.101432 1.412518 0.000000 4.924932 2.422552 4.423464 3.726756 4.265940 3.701800 2.400392 2.467443 2.867136 0.000000 5.125656 3.720677 4.915673 2.433841 3.813890 2.402045 3.694664 2.847735 2.492237 1.427710 0.000000 3.770642 1.366210 3.211429 4.216675 5.689817 4.872440 2.820604 1.427967 2.474609 1.424690 2.470513 0.000000 1.498221 2.862850 1.446052 4.925058 8.020493 6.547749 5.189801 1.503749 2.510021 3.842798 4.348392 2.538933 0.000000 4.263795 4.218616 4.424690 1.364429 5.011781 2.812219 4.871884 2.462814 1.447220 2.471844 1.428033 2.852483 3.834814 0.000000 2.421618 4.888460 3.462383 2.850999 7.530697 5.173433 6.511642 2.473526 1.446369 4.311452 3.820744 3.789924 2.861739 2.521482 0.000000 1.400408 5.072818 3.137888 4.215395 8.710002 6.493244 7.072990 2.843502 2.444435 5.121017 4.924850 4.260749 2.484632 3.762426 1.376720 0.000000 6.539132 4.935737 6.315017 2.843129 2.531823 1.310218 4.231138 4.305054 3.816597 2.513449 1.457555 3.812438 5.805067 2.485292 5.005990 6.217490 0.000000 6.222278 2.840519 5.524147 4.933212 3.708119 4.225133 1.316166 3.797568 4.322613 1.455540 2.499823 2.491241 5.028285 3.804938 5.766493 6.538700 2.915009 0.000000 7.568948 5.132638 7.125800 4.330436 1.380235 2.450778 3.684982 5.181838 5.012729 2.888315 2.520596 4.312847 6.646938 3.828519 6.317890 7.440605 1.489186 2.487518 0.000000 7.412540 4.287657 6.779629 5.129752 2.349944 3.696445 2.414383 4.962574 5.179486 2.495290 2.864893 3.800021 6.310847 4.292821 6.594004 7.543380 2.496661 1.448486 1.390603 0.000000 2.404584 6.493374 4.259164 5.262611 10.062840 7.675202 8.555916 4.335822 3.870239 6.606477 6.327562 5.748342 3.777398 5.073955 2.570456 1.499930 7.547625 8.027420 8.833280 9.005121 0.000000 9.560738 7.623228 9.258827 5.269884 1.482857 2.772422 6.152827 7.328443 6.803486 5.285326 4.483804 6.689676 8.825991 5.399755 7.873384 9.153009 3.032738 5.006088 2.524553 3.751047 10.399858 0.000000 2.056014 2.580249 2.120306 5.783512 8.403583 7.215075 5.043023 2.183410 3.389241 4.150248 4.911916 2.746965 1.102597 4.613526 3.822943 3.311338 6.353449 5.130602 7.025720 6.505205 4.460213 9.333157 0.000000 3.409364 5.856502 4.425327 2.523928 7.643886 5.012166 7.268505 3.454109 2.198105 4.950561 4.172127 4.667869 3.944724 2.751556 1.090363 2.145494 5.125540 6.388655 6.546412 7.032012 2.834893 7.779555 4.912805 0.000000 8.371164 4.929791 7.645202 6.202337 2.548920 4.593081 2.660659 5.929861 6.242935 3.479127 3.958192 4.674797 7.210555 5.386146 7.666973 8.578839 3.489687 2.189278 2.149898 1.093424 10.049289 4.029764 7.308334 8.123586 0.000000 2.741208 6.858950 4.159215 5.996391 10.756798 8.406496 9.036338 4.814134 4.498183 7.180229 6.985540 6.225590 4.018613 5.762428 3.262674 2.153692 8.243192 8.584288 9.504840 9.619940 1.105952 11.120345 4.695144 3.554219 10.650812 0.000000 3.351222 7.207755 5.069663 5.020487 10.084035 7.499561 9.095195 4.909439 4.144391 6.982834 6.481769 6.310805 4.617611 5.123818 2.715017 2.153610 7.561848 8.429921 8.935140 9.271529 1.101146 10.264353 5.387230 2.531916 10.344053 1.795320 0.000000 2.626117 6.750004 4.813223 5.938289 10.573105 8.277587 8.866213 4.778685 4.471682 7.043628 6.863433 6.123474 4.115700 5.685912 3.308684 2.151630 8.100070 8.417826 9.333624 9.438743 1.105437 10.961687 4.561529 3.644037 10.455786 1.778878 1.795530 0.000000 5.281617 1.072001 4.384618 5.970353 5.910131 6.038849 1.498393 3.277289 4.422762 2.381814 3.805946 1.948434 3.916619 4.626943 5.717246 6.040277 4.782708 2.202156 4.666673 3.613100 7.487034 7.190351 3.636917 6.615603 4.087097 7.888497 8.148911 7.749289 0.000000 2.739190 3.866601 0.991965 6.411142 9.363999 8.015603 6.195776 3.232590 4.135566 5.252115 5.854210 3.958174 2.012355 5.395499 4.267087 3.686445 7.261361 6.253640 8.010064 7.568259 4.584052 10.199011 2.277503 5.230971 8.377794 4.311529 5.500018 5.021080 4.846317 0.000000 6.020788 5.982793 6.250951 1.054475 4.432777 1.529379 6.064655 4.407072 3.277969 3.832466 2.410314 4.638305 5.752998 1.944315 3.889576 5.248165 2.231789 4.803828 3.685707 4.699594 6.311863 4.280788 6.550637 3.565246 5.718443 7.050203 6.046994 6.962375 6.195804 7.235420 0.000000 10.618899 8.472713 10.259634 6.366675 2.040526 3.869279 6.786386 8.348683 7.879879 6.206393 5.517307 7.626624 9.842260 6.487340 8.969563 10.242220 4.082559 5.745809 3.344218 4.379301 11.496844 1.100337 10.308470 8.878852 4.401757 12.217080 11.362183 12.048473 7.947575 11.185392 5.369185 0.000000 9.362328 7.777028 9.339345 4.925110 2.139895 2.517360 6.502944 7.273286 6.627584 5.401960 4.458610 6.761199 8.774260 5.207192 7.593524 8.874366 3.040154 5.304231 2.882421 4.173505 10.046210 1.100603 9.288065 7.424575 4.578528 10.841127 9.845987 10.550521 7.432394 10.293577 3.917015 1.815524 0.000000 9.412339 7.705481 8.981570 4.947604 2.140494 2.566524 6.429197 7.220175 6.603146 5.348675 4.426188 6.700199 8.691315 5.194840 7.601885 8.922207 3.029181 5.239919 2.848074 4.115936 10.138221 1.101406 9.301982 7.438005 4.516959 10.790984 9.959574 10.793515 7.357270 9.936566 3.955936 1.814334 1.795863 0.000000 C15H12O7 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 0 292.1562999999998 AuxInfo=1/0/N:21,22,15,20,16,9,18,19,8,10,11,14,17,12,13,7,4,6,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34OOOOOO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s1s3s8;s4s9s11;s9;s1s15;s6s11;s7s10;s5s17;s18s19;s16;s5;s13;s15;s20;s21;s21;s21;s2;s3;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5349143 0.1845603 0.1412866 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= 12246 NPrTT= 64044 LenC2= 10509 LenP2D= 33907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.10D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1103.67388488236 -1103.67408702546 -0.000202143101 -1103.29003749641 0.384049529048 -1103.69437980191 -0.404342305501 -1103.94919708147 -0.254817279564 -1103.98748996780 -0.038292886322 -1104.01049380660 -0.023003838806 -1104.02861896197 -0.018125155373 -1104.03291965478 -0.004300692809 -1104.03312880772 -0.000209152931 -1104.03315445300 -0.000025645287 -1104.03316114021 -0.000006687205 -1104.03317128374 -0.000010143534 -1104.03316943605 0.000001847693 -1104.03316961017 -0.000000174122 -1104.03317441064 -0.000004800472 -1104.03317496258 -0.000000551936 -1104.03317497589 -0.000000013307 -1104.03317497735 -0.000000001468 -1104.03317497840 -0.000000001042 -1104.03317497845 -0.000000000054 -1104.03317497843 0.000000000018 -1104.03317498 22 1.099141593098e+03 -6.177299437101e+03 2.177447590099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.00D+03 5.78D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.28D+03 4.17D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.31D+00 1.62D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.34D-03 4.29D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 7.26D-07 5.83D-05. 22 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 7.76D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.42D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.137 13.587 236.150 3.381 -3.499 90.943 1051.548 82.972 725.438 15.536 -27.006 149.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4203.900S 2017-07-23T10:24:47.000+02:00 -18.82067 -18.81676 -18.80578 -18.78945 -18.78852 -18.78791 -18.76426 -10.02904 -10.01910 -10.00646 -10.00554 -9.99595 -9.99526 -9.99002 -9.95890 -9.95295 -9.94686 -9.94235 -9.93375 -9.92822 -9.91611 -9.91336 -1.00674 -1.00573 -0.99504 -0.98408 -0.96145 -0.94735 -0.93894 -0.81656 -0.77851 -0.74418 -0.73218 -0.70239 -0.67242 -0.66359 -0.64511 -0.62308 -0.60245 -0.57514 -0.55873 -0.53907 -0.50215 -0.49688 -0.49443 -0.49110 -0.47199 -0.45790 -0.45321 -0.43983 -0.43339 -0.41657 -0.41139 -0.40752 -0.40338 -0.39726 -0.39377 -0.38388 -0.37597 -0.37145 -0.36957 -0.36768 -0.35808 -0.34846 -0.34039 -0.33640 -0.32228 -0.31541 -0.31180 -0.30969 -0.29546 -0.28459 -0.27246 -0.26068 -0.24294 -0.22525 -0.22430 -0.21716 -0.19724 -0.15383 -0.08134 -0.06887 -0.01917 -0.00323 0.01961 0.02481 0.04097 0.05845 0.07160 0.08216 0.09083 0.09809 0.10842 0.11679 0.11791 0.13016 0.13992 0.14723 0.15121 0.15781 0.16243 0.16933 0.17064 0.17496 0.17710 0.17969 0.19060 0.19977 0.20242 0.21586 0.21934 0.22602 0.22939 0.23893 0.24332 0.24522 0.25338 0.25579 0.27237 0.27281 0.27847 0.28040 0.28550 0.29595 0.30334 0.30905 0.31104 0.31855 0.32473 0.33192 0.33961 0.34656 0.34928 0.35581 0.36684 0.36892 0.37789 0.38899 0.39144 0.39617 0.39902 0.40574 0.41370 0.42090 0.44412 0.45106 0.45765 0.46328 0.46959 0.48227 0.49007 0.49278 0.50411 0.51688 0.52077 0.53907 0.55233 0.55780 0.57316 0.59370 0.59447 0.62290 0.62432 0.63640 0.65110 0.68231 0.69959 0.70945 0.71761 0.74472 0.75040 0.76773 0.77349 0.78090 0.79071 0.81805 0.82097 0.82760 0.83382 0.84583 0.86417 0.87426 0.87981 0.89380 0.91337 0.92171 0.94447 0.96031 0.96946 1.00223 1.00745 1.01926 1.03606 1.04343 1.05249 1.05477 1.06372 1.07035 1.07790 1.09367 1.10149 1.11487 1.13415 1.14366 1.15874 1.17896 1.18575 1.22102 1.22313 1.23814 1.25959 1.28448 1.30603 1.36478 1.38955 1.62572 1.63012 1.69807 1.73931 1.76711 1.78484 1.82438 22.21911 22.43092 22.46362 22.50654 22.53399 22.54501 22.56630 22.58214 22.61430 22.64628 22.68643 22.71184 22.72779 22.75171 22.80381 41.47203 41.50965 41.51966 41.52842 41.52869 41.55422 41.56714 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 O O O O O O O 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 H H -0.237747 -0.388609 -0.392336 -0.370939 -0.248602 -0.347392 -0.351175 0.240202 0.444452 0.063850 0.175768 -0.072771 -0.334089 -0.155578 -0.491934 0.350331 -0.011589 0.173668 0.274943 -0.508490 -0.774883 -0.487716 0.272663 0.284539 0.285827 0.247366 0.240501 0.247108 0.386733 0.364382 0.398742 0.232831 0.247691 0.242254 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 O O O O O O O C C C C C C C C C C C C C C C -0.237747 -0.001876 -0.027955 0.027803 -0.248602 -0.347392 -0.351175 0.240202 0.444452 0.063850 0.175768 -0.072771 -0.061426 -0.155578 -0.207395 0.350331 -0.011589 0.173668 0.274943 -0.222663 -0.039908 0.235060 0.00000 -6.01984139e-01 -1.19499675e+00 -6.94794911e-02 3.84136607e+02 1.35869572e+01 2.36149943e+02 3.38135365e+00 -3.49910043e+00 9.09425045e+01 -10.6885 -0.0007 0.0005 0.0006 0.2958 3.8095 31.5954 49.6691 66.9049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5896 49.6580 66.9042 103.6298 124.1188 127.5111 138.2642 140.6770 157.6431 189.9405 195.3983 205.0949 234.2172 238.7017 275.4751 311.3288 317.9963 336.5791 349.0537 361.9293 388.4773 398.1337 404.5037 428.3905 436.6994 447.2934 475.0513 494.7036 519.9198 545.8092 576.5725 602.9303 634.1873 655.5721 669.5009 707.2209 718.3176 741.6020 753.0366 779.8313 810.9955 837.6852 869.9343 876.7704 885.4658 905.1501 955.3069 991.8348 996.3495 997.4055 1014.4765 1046.8011 1047.6258 1100.9779 1104.5009 1131.3897 1158.3951 1174.2594 1194.6196 1217.9431 1245.6714 1253.2214 1302.6611 1311.1076 1319.8579 1334.4348 1367.7656 1386.9213 1398.3001 1402.2778 1423.1890 1430.6122 1441.2297 1449.8037 1452.7425 1454.4098 1462.9988 1466.3231 1512.6064 1533.2502 1575.0929 1599.2398 1617.4209 1635.1805 2290.2538 2498.3242 2987.3317 3012.3348 3066.2173 3072.8053 3115.1084 3126.7206 3138.9027 3180.7271 3199.3308 3550.0475 3.4647 4.7379 5.6830 4.6931 4.3623 2.1334 2.2608 3.1556 5.8615 2.5159 1.8225 4.5111 4.9736 5.7524 4.8719 3.9754 4.5011 1.3375 3.8031 5.9152 6.1647 9.0773 7.4736 7.4063 9.1491 9.4137 7.1803 8.7188 6.5661 6.1417 6.1871 5.1387 6.2078 6.8793 7.4698 5.7863 5.6775 6.4166 7.8894 6.2747 3.9805 5.1630 1.7843 1.5431 5.2186 6.5124 6.5064 3.6348 3.8274 1.1546 1.8270 1.5249 1.0660 3.3253 1.2394 2.2493 1.9872 1.8599 2.2368 1.3919 2.1144 3.6544 2.4800 3.0700 2.1486 2.6760 2.1835 3.4850 1.3373 3.0281 3.5865 5.5190 1.2708 1.0465 1.0773 1.0666 4.4786 1.2369 5.2132 4.6671 3.6925 3.2874 3.9973 7.2590 1.0824 1.0770 1.0375 1.0280 1.0970 1.0880 1.0990 1.1052 1.1066 1.0919 1.0929 1.0663 0.0020 0.0069 0.0150 0.0297 0.0396 0.0204 0.0255 0.0368 0.0858 0.0535 0.0410 0.1118 0.1608 0.1931 0.2178 0.2270 0.2682 0.0893 0.2730 0.4565 0.5481 0.8477 0.7205 0.8008 1.0280 1.1097 0.9547 1.2572 1.0458 1.0780 1.2118 1.1006 1.4710 1.7419 1.9727 1.7051 1.7260 2.0792 2.6359 2.2483 1.5425 2.1346 0.7956 0.6989 2.4107 3.1437 3.4985 2.1068 2.2386 0.6767 1.1078 0.9845 0.6893 2.3748 0.8908 1.6964 1.5711 1.5110 1.8808 1.2165 1.9330 3.3816 2.4795 3.1093 2.2053 2.8076 2.4067 3.9496 1.5405 3.5082 4.2800 6.6551 1.5552 1.2960 1.3395 1.3293 5.6479 1.5669 7.0275 6.4643 5.3974 4.9537 6.1611 11.4355 3.3451 3.9606 5.4553 5.4961 6.0766 6.0529 6.2835 6.3660 6.4238 6.5085 6.5909 7.9173 7.1030 0.4838 0.4302 0.9516 5.7550 0.4746 3.0587 1.4879 1.2791 3.2279 0.5289 1.4656 0.2882 2.9518 3.0436 17.6287 4.8426 70.3059 7.4220 3.3692 18.8417 0.2651 6.0213 2.9033 1.8190 36.9649 3.0374 2.9161 7.3523 18.6420 20.4282 3.7716 5.7495 15.2688 32.6416 1.8880 5.5366 5.1741 5.6778 31.8492 24.8131 10.8229 18.6513 31.9633 56.5211 136.8739 43.7939 46.7634 23.0125 170.2108 36.7873 9.9963 130.9418 15.3696 0.1001 20.9865 18.3251 20.0641 267.3070 39.2720 24.0393 325.7927 130.0544 292.8828 45.4505 71.1760 35.9877 62.5900 43.1890 200.7867 246.7019 99.6955 4.8732 16.4803 69.5334 25.8126 81.0275 36.4127 41.5144 533.6947 42.6307 9.8198 212.9685 253.5539 115.5568 60.8824 22.8779 51.2464 9.3660 9.7305 11.8757 24.4242 36.4002 2.1344 5.7491 18.0513 8 8 8 8 8 8 8 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 1 1 0.02 -0.01 -0.07 0.00 0.00 0.00 -0.05 0.02 -0.06 0.00 0.01 0.12 0.00 0.00 0.01 0.00 0.01 0.13 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.01 0.06 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.01 0.08 0.00 0.00 0.02 0.01 -0.01 -0.03 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.02 -0.01 -0.06 0.01 -0.05 -0.36 0.01 -0.01 -0.07 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